Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391247/Gau-2441516.inp" -scrdir="/scratch/webmo-1704971/391247/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2441517. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jul-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; --------------- ON nitric oxide --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N O 1 B1 Variables: B1 1.14751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1475 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 1.147506 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.612003 2 8 0 0.000000 0.000000 0.535503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.4036663 51.4036663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 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 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.8246351753 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 2.33D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) 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=15203041. 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) = -129.934266096 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0028 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (SG) (PI) (?A) (?A) (?A) (?A) (PI) (PI) (PI) (PI) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (?A) (?A) (?A) (?A) (PI) (PI) (PI) (PI) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.27286 -14.46113 -1.26240 -0.69907 -0.54860 Alpha occ. eigenvalues -- -0.52218 -0.49826 -0.22607 Alpha virt. eigenvalues -- -0.11704 0.04230 0.08655 0.09579 0.09763 Alpha virt. eigenvalues -- 0.17113 0.19812 0.20178 0.31921 0.39422 Alpha virt. eigenvalues -- 0.71087 0.71631 0.72061 0.89550 0.89696 Alpha virt. eigenvalues -- 0.92131 0.97451 0.99312 0.99764 1.10284 Alpha virt. eigenvalues -- 1.10342 1.44305 1.51380 1.51508 1.80321 Alpha virt. eigenvalues -- 2.04394 2.04444 2.40513 3.70954 3.72548 Alpha virt. eigenvalues -- 4.17237 4.58558 4.59589 4.60858 4.61302 Alpha virt. eigenvalues -- 4.65964 4.96546 4.97409 5.95781 6.59370 Alpha virt. eigenvalues -- 6.59589 6.82847 6.83343 7.11282 35.45679 Alpha virt. eigenvalues -- 49.76663 Beta occ. eigenvalues -- -19.26240 -14.44534 -1.24132 -0.66283 -0.51229 Beta occ. eigenvalues -- -0.47614 -0.47338 Beta virt. eigenvalues -- -0.10175 -0.06200 0.04417 0.08936 0.09861 Beta virt. eigenvalues -- 0.10501 0.17165 0.20243 0.20745 0.32097 Beta virt. eigenvalues -- 0.41190 0.72430 0.72822 0.75316 0.91833 Beta virt. eigenvalues -- 0.92158 0.92871 0.99493 1.00085 1.01884 Beta virt. eigenvalues -- 1.10669 1.13425 1.45256 1.53603 1.53645 Beta virt. eigenvalues -- 1.81544 2.04708 2.07040 2.41666 3.73878 Beta virt. eigenvalues -- 3.77932 4.18435 4.60369 4.63947 4.65969 Beta virt. eigenvalues -- 4.67710 4.69947 4.98140 5.01444 5.96942 Beta virt. eigenvalues -- 6.63288 6.63320 6.83727 6.86571 7.12909 Beta virt. eigenvalues -- 35.47292 49.77686 Condensed to atoms (all electrons): 1 2 1 N 6.895533 0.171303 2 O 0.171303 7.761861 Atomic-Atomic Spin Densities. 1 2 1 N 1.003179 -0.292622 2 O -0.292622 0.582066 Mulliken charges and spin densities: 1 2 1 N -0.066836 0.710556 2 O 0.066836 0.289444 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.066836 0.710556 2 O 0.066836 0.289444 Electronic spatial extent (au): = 41.4313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1330 Tot= 0.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9175 YY= -9.7319 ZZ= -11.4648 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2128 YY= 0.9729 ZZ= -0.7601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9722 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5204 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6327 YYYY= -7.6912 ZZZZ= -31.4961 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8872 XXZZ= -7.3591 YYZZ= -6.1710 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.582463517535D+01 E-N=-3.575930970431D+02 KE= 1.295714293886D+02 Symmetry A1 KE= 1.185522329904D+02 Symmetry A2 KE= 2.389853207977D-35 Symmetry B1 KE= 6.816058340571D+00 Symmetry B2 KE= 4.203138057573D+00 Symmetry A1 SP=-7.470697292782D-15 Symmetry A2 SP=-6.603815373228D-36 Symmetry B1 SP= 1.000000000000D+00 Symmetry B2 SP= 1.671638607104D-15 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.04070 13.15188 4.69292 4.38699 2 O(17) 0.02723 -16.50514 -5.88945 -5.50552 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.947255 -0.960286 -0.986969 2 Atom 1.847108 -0.993315 -0.853792 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9870 -38.065 -13.583 -12.697 0.0000 0.0000 1.0000 1 N(14) Bbb -0.9603 -37.036 -13.215 -12.354 -0.0000 1.0000 0.0000 Bcc 1.9473 75.101 26.798 25.051 1.0000 0.0000 0.0000 Baa -0.9933 71.876 25.647 23.975 -0.0000 1.0000 0.0000 2 O(17) Bbb -0.8538 61.780 22.045 20.608 0.0000 0.0000 1.0000 Bcc 1.8471 -133.655 -47.692 -44.583 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- 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 -0.000000000 -0.000000000 0.000142627 2 8 -0.000000000 -0.000000000 -0.000142627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142627 RMS 0.000082346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142627 RMS 0.000142627 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 R1 1.36331 ITU= 0 Eigenvalues --- 1.36331 RFO step: Lambda=-1.49212939D-08 EMin= 1.36331413D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16847 -0.00014 0.00000 -0.00010 -0.00010 2.16837 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-7.460647D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1475 -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 1.147506 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.612003 2 8 0 0.000000 0.000000 0.535503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.4036663 51.4036663 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 Variables: B1=1.147506 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-311+G(2d,p)\N1O1(2)\ESSELMAN\04-Jul -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\ON nitric oxide\\0,2\N,0.,0. ,0.\O,0.,0.,1.147506\\Version=ES64L-G16RevC.01\HF=-129.9342661\S2=0.75 3177\S2-1=0.\S2A=0.750007\RMSD=3.522e-09\RMSF=8.235e-05\Dipole=0.,0.,0 .0523372\Quadrupole=-0.1582174,0.7233028,-0.5650854,0.,0.,0.\PG=C*V [C *(N1O1)]\\@ The archive entry for this job was punched. POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 32.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 21:19:51 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-1704971/391247/Gau-2441517.chk" --------------- ON nitric oxide --------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. O,0,0.,0.,1.147506 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1475 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 1.147506 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.612003 2 8 0 0.000000 0.000000 0.535503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.4036663 51.4036663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 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 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.8246351753 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 2.33D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391247/Gau-2441517.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (SG) (PI) (?A) (?A) (?A) (?A) (PI) (PI) (PI) (PI) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (?A) (?A) (?A) (?A) (PI) (PI) (PI) (PI) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15203041. 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) = -129.934266096 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0028 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 8 NBE= 7 NFC= 0 NFV= 0 NROrb= 54 NOA= 8 NOB= 7 NVA= 46 NVB= 47 **** Warning!!: The largest alpha MO coefficient is 0.11436699D+02 **** Warning!!: The largest beta MO coefficient is 0.11517630D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=15149109. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 7.74D-15 1.11D-08 XBig12= 2.51D+01 2.61D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 7.74D-15 1.11D-08 XBig12= 2.57D+01 2.52D+00. 6 vectors produced by pass 2 Test12= 7.74D-15 1.11D-08 XBig12= 7.39D-01 3.52D-01. 6 vectors produced by pass 3 Test12= 7.74D-15 1.11D-08 XBig12= 3.64D-02 8.52D-02. 6 vectors produced by pass 4 Test12= 7.74D-15 1.11D-08 XBig12= 1.06D-03 1.37D-02. 6 vectors produced by pass 5 Test12= 7.74D-15 1.11D-08 XBig12= 2.29D-05 1.08D-03. 6 vectors produced by pass 6 Test12= 7.74D-15 1.11D-08 XBig12= 1.87D-07 1.29D-04. 4 vectors produced by pass 7 Test12= 7.74D-15 1.11D-08 XBig12= 1.25D-09 1.04D-05. 2 vectors produced by pass 8 Test12= 7.74D-15 1.11D-08 XBig12= 5.32D-12 8.55D-07. 1 vectors produced by pass 9 Test12= 7.74D-15 1.11D-08 XBig12= 2.98D-14 4.74D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 6 vectors. Isotropic polarizability for W= 0.000000 10.11 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (SG) (PI) (?A) (?A) (?A) (?A) (PI) (PI) (PI) (PI) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (?A) (?A) (?A) (?A) (PI) (PI) (PI) (PI) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.27286 -14.46113 -1.26240 -0.69907 -0.54860 Alpha occ. eigenvalues -- -0.52218 -0.49826 -0.22607 Alpha virt. eigenvalues -- -0.11704 0.04230 0.08655 0.09579 0.09763 Alpha virt. eigenvalues -- 0.17113 0.19812 0.20178 0.31921 0.39422 Alpha virt. eigenvalues -- 0.71087 0.71631 0.72061 0.89550 0.89696 Alpha virt. eigenvalues -- 0.92131 0.97451 0.99312 0.99764 1.10284 Alpha virt. eigenvalues -- 1.10342 1.44305 1.51380 1.51508 1.80321 Alpha virt. eigenvalues -- 2.04394 2.04444 2.40513 3.70954 3.72548 Alpha virt. eigenvalues -- 4.17237 4.58558 4.59589 4.60858 4.61302 Alpha virt. eigenvalues -- 4.65964 4.96546 4.97409 5.95781 6.59370 Alpha virt. eigenvalues -- 6.59589 6.82847 6.83343 7.11282 35.45679 Alpha virt. eigenvalues -- 49.76663 Beta occ. eigenvalues -- -19.26240 -14.44534 -1.24132 -0.66283 -0.51229 Beta occ. eigenvalues -- -0.47614 -0.47338 Beta virt. eigenvalues -- -0.10175 -0.06200 0.04417 0.08936 0.09861 Beta virt. eigenvalues -- 0.10501 0.17165 0.20243 0.20745 0.32097 Beta virt. eigenvalues -- 0.41190 0.72430 0.72822 0.75316 0.91833 Beta virt. eigenvalues -- 0.92158 0.92871 0.99493 1.00085 1.01884 Beta virt. eigenvalues -- 1.10669 1.13425 1.45256 1.53603 1.53645 Beta virt. eigenvalues -- 1.81544 2.04708 2.07040 2.41666 3.73878 Beta virt. eigenvalues -- 3.77932 4.18435 4.60369 4.63947 4.65969 Beta virt. eigenvalues -- 4.67710 4.69947 4.98140 5.01444 5.96942 Beta virt. eigenvalues -- 6.63288 6.63320 6.83727 6.86571 7.12909 Beta virt. eigenvalues -- 35.47292 49.77686 Condensed to atoms (all electrons): 1 2 1 N 6.895533 0.171303 2 O 0.171303 7.761861 Atomic-Atomic Spin Densities. 1 2 1 N 1.003179 -0.292622 2 O -0.292622 0.582066 Mulliken charges and spin densities: 1 2 1 N -0.066836 0.710556 2 O 0.066836 0.289444 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.066836 0.710556 2 O 0.066836 0.289444 APT charges: 1 1 N 0.176212 2 O -0.176212 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.176212 2 O -0.176212 Electronic spatial extent (au): = 41.4313 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1330 Tot= 0.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9175 YY= -9.7319 ZZ= -11.4648 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2128 YY= 0.9729 ZZ= -0.7601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9722 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5204 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6327 YYYY= -7.6912 ZZZZ= -31.4961 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8872 XXZZ= -7.3591 YYZZ= -6.1710 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.582463517535D+01 E-N=-3.575930969967D+02 KE= 1.295714293723D+02 Symmetry A1 KE= 1.185522329989D+02 Symmetry A2 KE= 2.389853519339D-35 Symmetry B1 KE= 6.816058348550D+00 Symmetry B2 KE= 4.203138024912D+00 Symmetry A1 SP= 9.269202137912D-15 Symmetry A2 SP=-6.603815741987D-36 Symmetry B1 SP= 1.000000000000D+00 Symmetry B2 SP= 1.566440503181D-15 Exact polarizability: 8.367 0.000 7.460 -0.000 -0.000 14.498 Approx polarizability: 9.574 -0.000 10.145 -0.000 -0.000 24.537 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.04070 13.15187 4.69292 4.38699 2 O(17) 0.02723 -16.50510 -5.88943 -5.50551 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.947255 -0.960286 -0.986969 2 Atom 1.847107 -0.993315 -0.853792 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9870 -38.065 -13.583 -12.697 0.0000 0.0000 1.0000 1 N(14) Bbb -0.9603 -37.036 -13.215 -12.354 -0.0000 1.0000 0.0000 Bcc 1.9473 75.101 26.798 25.051 1.0000 0.0000 0.0000 Baa -0.9933 71.876 25.647 23.975 -0.0000 1.0000 0.0000 2 O(17) Bbb -0.8538 61.780 22.045 20.608 0.0000 0.0000 1.0000 Bcc 1.8471 -133.655 -47.692 -44.583 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- 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 --- 0.0007 0.0008 0.0017 15.4420 15.6423 1955.1060 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3059449 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 SG Frequencies -- 1955.1060 Red. masses -- 14.8673 Frc consts -- 33.4829 IR Inten -- 43.4561 Atom AN X Y Z 1 7 0.00 0.00 0.75 2 8 0.00 0.00 -0.66 ------------------- - 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 Molecular mass: 29.99799 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 35.109192 35.109192 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.46699 Rotational constant (GHZ): 51.403666 Zero-point vibrational energy 11694.1 (Joules/Mol) 2.79496 (Kcal/Mol) Vibrational temperatures: 2812.96 (Kelvin) Zero-point correction= 0.004454 (Hartree/Particle) Thermal correction to Energy= 0.006815 Thermal correction to Enthalpy= 0.007759 Thermal correction to Gibbs Free Energy= -0.015533 Sum of electronic and zero-point Energies= -129.929812 Sum of electronic and thermal Energies= -129.927451 Sum of electronic and thermal Enthalpies= -129.926507 Sum of electronic and thermal Free Energies= -129.949799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.277 4.982 49.023 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 36.129 Rotational 0.592 1.987 11.515 Vibrational 2.795 0.014 0.002 Q Log10(Q) Ln(Q) Total Bot 0.139541D+08 7.144702 16.451283 Total V=0 0.156108D+10 9.193425 21.168643 Vib (Bot) 0.893946D-02 -2.048689 -4.717280 Vib (V=0) 0.100008D+01 0.000035 0.000080 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.645791D+07 6.810092 15.680817 Rotational 0.120856D+03 2.082268 4.794599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 0.000142635 2 8 -0.000000000 -0.000000000 -0.000142635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142635 RMS 0.000082350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142635 RMS 0.000142635 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 R1 1.08005 ITU= 0 Eigenvalues --- 1.08005 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16847 -0.00014 0.00000 -0.00013 -0.00013 2.16834 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000066 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-9.418386D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1475 -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 0.523372D-01 0.133028D+00 0.443733D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.523372D-01 0.133028D+00 0.443733D+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 0.101084D+02 0.149791D+01 0.166665D+01 aniso 0.663055D+01 0.982545D+00 0.109323D+01 xx 0.836700D+01 0.123986D+01 0.137953D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.746048D+01 0.110553D+01 0.123007D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.144976D+02 0.214833D+01 0.239034D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 2.16847207 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.523372D-01 0.133028D+00 0.443733D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.523372D-01 0.133028D+00 0.443733D+00 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 0.101084D+02 0.149791D+01 0.166665D+01 aniso 0.663055D+01 0.982545D+00 0.109323D+01 xx 0.836700D+01 0.123986D+01 0.137953D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.746048D+01 0.110553D+01 0.123007D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.144976D+02 0.214833D+01 0.239034D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-311+G(2d,p)\N1O1(2)\ESSELMAN\04-Jul -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+ G(2d,p) Freq\\ON nitric oxide\\0,2\N,0.,0.,0.\O,0.,0.,1.147506\\Versio n=ES64L-G16RevC.01\HF=-129.9342661\S2=0.753177\S2-1=0.\S2A=0.750007\RM SD=5.785e-10\RMSF=8.235e-05\ZeroPoint=0.0044541\Thermal=0.0068152\ETot =-129.9274509\HTot=-129.9265067\GTot=-129.9497991\Dipole=0.,0.,0.05233 72\DipoleDeriv=-0.0241368,0.,0.,0.,-0.0241362,0.,0.,0.,0.5769077,0.024 1368,0.,0.,0.,0.0241362,0.,0.,0.,-0.5769077\Polar=8.3670026,0.,7.46048 24,0.,0.,14.4976472\Quadrupole=-0.1582173,0.7233028,-0.5650854,0.,0.,0 .\PG=C*V [C*(N1O1)]\NImag=0\\0.00006738,0.,0.00006914,0.,0.,1.08005345 ,-0.00006738,0.,0.,0.00006738,0.,-0.00006914,0.,0.,0.00006914,0.,0.,-1 .08005345,0.,0.,1.08005345\\0.,0.,-0.00014263,0.,0.,0.00014263\\\@ The archive entry for this job was punched. ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 37.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 21:19:54 2026.