Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485850/Gau-16423.inp" -scrdir="/scratch/webmo-13362/485850/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16424. 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-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------- O3N(-1) ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.26431 B2 1.26431 B3 1.26431 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2643 estimate D2E/DX2 ! ! R2 R(1,3) 1.2643 estimate D2E/DX2 ! ! R3 R(1,4) 1.2643 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 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= 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 1.264314 3 8 0 1.094928 0.000000 -0.632157 4 8 0 -1.094928 0.000000 -0.632157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.264314 0.000000 3 O 1.264314 2.189856 0.000000 4 O 1.264314 2.189856 2.189856 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 0.000000 1.264314 0.000000 3 8 0 1.094928 -0.632157 0.000000 4 8 0 -1.094928 -0.632157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1775325 13.1775325 6.5887663 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7128764371 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 4.35D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=2566678. 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) = -280.335867395 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.90588 -18.90588 -18.90585 -14.34786 -0.97873 Alpha occ. eigenvalues -- -0.76480 -0.76480 -0.35519 -0.28634 -0.26304 Alpha occ. eigenvalues -- -0.26304 -0.06821 -0.06821 -0.04995 -0.04995 Alpha occ. eigenvalues -- 0.00046 Alpha virt. eigenvalues -- 0.21697 0.43139 0.58444 0.58444 0.86036 Alpha virt. eigenvalues -- 0.90729 0.90729 0.90888 1.07074 1.10125 Alpha virt. eigenvalues -- 1.10125 1.17453 1.17453 1.21827 1.21827 Alpha virt. eigenvalues -- 1.25300 1.30358 1.35004 1.61785 1.61785 Alpha virt. eigenvalues -- 1.73831 1.73831 2.03503 2.03503 2.05462 Alpha virt. eigenvalues -- 2.05462 2.07368 2.09417 2.28163 2.29405 Alpha virt. eigenvalues -- 2.29405 2.42898 2.51313 2.87131 2.87131 Alpha virt. eigenvalues -- 3.03685 3.03685 3.05512 3.26162 3.26162 Alpha virt. eigenvalues -- 3.58286 4.02662 4.02662 4.04795 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.412687 0.308897 0.308897 0.308897 2 O 0.308897 8.467001 -0.111179 -0.111179 3 O 0.308897 -0.111179 8.467001 -0.111179 4 O 0.308897 -0.111179 -0.111179 8.467001 Mulliken charges: 1 1 N 0.660622 2 O -0.553541 3 O -0.553541 4 O -0.553541 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.660622 2 O -0.553541 3 O -0.553541 4 O -0.553541 Electronic spatial extent (au): = 195.4610 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= -28.6573 YY= -28.6573 ZZ= -21.3181 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4464 YY= -2.4464 ZZ= 4.8928 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.2630 ZZZ= -0.0000 XYY= 0.0000 XXY= 3.2630 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.8839 YYYY= -105.8839 ZZZZ= -15.1669 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -35.2946 XXZZ= -19.1007 YYZZ= -19.1007 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.167128764371D+02 E-N=-9.032365970254D+02 KE= 2.781843146209D+02 Symmetry A1 KE= 1.863426064266D+02 Symmetry A2 KE= 4.755014326343D+00 Symmetry B1 KE= 7.877570946918D+01 Symmetry B2 KE= 8.310984398743D+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 8 0.000000000 0.000000000 -0.000023287 3 8 -0.000020167 -0.000000000 0.000011643 4 8 0.000020167 0.000000000 0.000011643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023287 RMS 0.000011643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023287 RMS 0.000015245 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 R3 A1 A2 R1 0.78164 R2 0.00000 0.78164 R3 0.00000 0.00000 0.78164 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.03090 ITU= 0 Eigenvalues --- 0.03090 0.25000 0.25000 0.78164 0.78164 Eigenvalues --- 0.78164 RFO step: Lambda= 0.00000000D+00 EMin= 3.08967017D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38921 -0.00002 0.00000 -0.00003 -0.00003 2.38918 R2 2.38921 -0.00002 0.00000 -0.00003 -0.00003 2.38918 R3 2.38921 -0.00002 0.00000 -0.00003 -0.00003 2.38918 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.040658D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2643 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2643 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2643 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -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 8 0 0.000000 0.000000 1.264314 3 8 0 1.094928 -0.000000 -0.632157 4 8 0 -1.094928 0.000000 -0.632157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.264314 0.000000 3 O 1.264314 2.189856 0.000000 4 O 1.264314 2.189856 2.189856 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 0.000000 1.264314 -0.000000 3 8 0 1.094928 -0.632157 -0.000000 4 8 0 -1.094928 -0.632157 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1775325 13.1775325 6.5887663 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 O,1,B3,2,A2,3,D1,0 Variables: B1=1.26431403 B2=1.26431403 B3=1.26431403 A1=120. A2=120. D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\N1O3(1-)\CESCHWARZ\16-Jun-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O3N(-1)\\-1,1\N,0 .,0.,0.\O,0.,0.,1.264314034\O,1.0949280718,0.,-0.632157017\O,-1.094928 0718,0.,-0.632157017\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-280.335 8674\RMSD=2.709e-09\RMSF=1.164e-05\Dipole=0.,0.,0.\Quadrupole=-1.81885 14,3.6377028,-1.8188514,0.,0.,0.\PG=D03H [O(N1),3C2(O1)]\\@ The archive entry for this job was punched. LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:16:20 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/485850/Gau-16424.chk" ------- O3N(-1) ------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. O,0,0.,0.,1.264314034 O,0,1.0949280718,0.,-0.632157017 O,0,-1.0949280718,0.,-0.632157017 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2643 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2643 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2643 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 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 8 0 0.000000 0.000000 1.264314 3 8 0 1.094928 -0.000000 -0.632157 4 8 0 -1.094928 0.000000 -0.632157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.264314 0.000000 3 O 1.264314 2.189856 0.000000 4 O 1.264314 2.189856 2.189856 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 8 0 0.000000 1.264314 -0.000000 3 8 0 1.094928 -0.632157 0.000000 4 8 0 -1.094928 -0.632157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1775325 13.1775325 6.5887663 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7128764371 Hartrees. NAtoms= 4 NActive= 4 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= 60 RedAO= T EigKep= 4.35D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/485850/Gau-16424.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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=2566678. 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(RB3LYP) = -280.335867395 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 60 NOA= 16 NOB= 16 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=2567038. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.82D-15 1.11D-08 XBig12= 2.91D+01 4.79D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.82D-15 1.11D-08 XBig12= 9.81D+00 8.29D-01. 9 vectors produced by pass 2 Test12= 7.82D-15 1.11D-08 XBig12= 5.19D-02 1.03D-01. 9 vectors produced by pass 3 Test12= 7.82D-15 1.11D-08 XBig12= 5.11D-04 7.79D-03. 9 vectors produced by pass 4 Test12= 7.82D-15 1.11D-08 XBig12= 8.95D-06 1.14D-03. 8 vectors produced by pass 5 Test12= 7.82D-15 1.11D-08 XBig12= 7.28D-08 9.69D-05. 6 vectors produced by pass 6 Test12= 7.82D-15 1.11D-08 XBig12= 2.19D-10 5.60D-06. 3 vectors produced by pass 7 Test12= 7.82D-15 1.11D-08 XBig12= 3.33D-13 1.95D-07. InvSVY: IOpt=1 It= 1 EMax= 3.99D-16 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 18.62 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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.90588 -18.90588 -18.90585 -14.34786 -0.97873 Alpha occ. eigenvalues -- -0.76480 -0.76480 -0.35519 -0.28634 -0.26304 Alpha occ. eigenvalues -- -0.26304 -0.06821 -0.06821 -0.04995 -0.04995 Alpha occ. eigenvalues -- 0.00046 Alpha virt. eigenvalues -- 0.21697 0.43139 0.58444 0.58444 0.86036 Alpha virt. eigenvalues -- 0.90729 0.90729 0.90888 1.07074 1.10125 Alpha virt. eigenvalues -- 1.10125 1.17453 1.17453 1.21827 1.21827 Alpha virt. eigenvalues -- 1.25300 1.30358 1.35004 1.61785 1.61785 Alpha virt. eigenvalues -- 1.73831 1.73831 2.03503 2.03503 2.05462 Alpha virt. eigenvalues -- 2.05462 2.07368 2.09417 2.28163 2.29405 Alpha virt. eigenvalues -- 2.29405 2.42898 2.51313 2.87131 2.87131 Alpha virt. eigenvalues -- 3.03685 3.03685 3.05512 3.26162 3.26162 Alpha virt. eigenvalues -- 3.58286 4.02662 4.02662 4.04795 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.412687 0.308897 0.308897 0.308897 2 O 0.308897 8.467001 -0.111179 -0.111179 3 O 0.308897 -0.111179 8.467001 -0.111179 4 O 0.308897 -0.111179 -0.111179 8.467001 Mulliken charges: 1 1 N 0.660622 2 O -0.553541 3 O -0.553541 4 O -0.553541 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.660622 2 O -0.553541 3 O -0.553541 4 O -0.553541 APT charges: 1 1 N 1.384806 2 O -0.794929 3 O -0.794934 4 O -0.794934 Sum of APT charges = -0.99999 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.384806 2 O -0.794929 3 O -0.794934 4 O -0.794934 Electronic spatial extent (au): = 195.4610 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= -28.6573 YY= -28.6573 ZZ= -21.3181 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4464 YY= -2.4464 ZZ= 4.8928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.2630 ZZZ= -0.0000 XYY= 0.0000 XXY= 3.2630 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.8839 YYYY= -105.8839 ZZZZ= -15.1669 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.2946 XXZZ= -19.1007 YYZZ= -19.1007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.167128764371D+02 E-N=-9.032365994159D+02 KE= 2.781843157706D+02 Symmetry A1 KE= 1.863426068755D+02 Symmetry A2 KE= 4.755014432935D+00 Symmetry B1 KE= 7.877570987774D+01 Symmetry B2 KE= 8.310984584461D+00 Exact polarizability: 23.392 0.000 23.392 0.000 -0.000 9.089 Approx polarizability: 44.483 -0.000 44.483 0.000 -0.000 12.728 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 --- -2.4105 -0.0234 -0.0022 0.4688 2.8649 2.8650 Low frequencies --- 706.1638 706.1638 837.9789 Diagonal vibrational polarizability: 5.6129085 5.6127433 0.8918868 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 E' E' A2" Frequencies -- 706.1638 706.1638 837.9789 Red. masses -- 15.8462 15.8462 14.4084 Frc consts -- 4.6557 4.6557 5.9612 IR Inten -- 1.1198 1.1198 23.2725 Atom AN X Y Z X Y Z X Y Z 1 7 -0.27 0.00 0.00 0.00 0.27 0.00 0.00 -0.00 0.89 2 8 0.63 0.00 -0.00 -0.00 0.47 -0.00 -0.00 -0.00 -0.26 3 8 -0.20 0.48 -0.00 -0.48 -0.35 -0.00 0.00 0.00 -0.26 4 8 -0.20 -0.48 -0.00 0.48 -0.35 -0.00 -0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 1076.4777 1469.7356 1469.7397 Red. masses -- 15.9949 14.5313 14.5313 Frc consts -- 10.9205 18.4940 18.4941 IR Inten -- 0.0000 445.6758 445.6915 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.86 0.00 0.86 -0.00 0.00 2 8 -0.00 0.58 -0.00 -0.00 -0.41 -0.00 -0.09 0.00 -0.00 3 8 0.50 -0.29 -0.00 0.14 -0.17 -0.00 -0.33 0.14 -0.00 4 8 -0.50 -0.29 -0.00 -0.14 -0.17 -0.00 -0.33 -0.14 -0.00 ------------------- - 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 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 61.98782 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 136.955929 136.955929 273.911857 X 0.928262 0.371928 0.000000 Y -0.371928 0.928262 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.63242 0.63242 0.31621 Rotational constants (GHZ): 13.17753 13.17753 6.58877 Zero-point vibrational energy 37480.6 (Joules/Mol) 8.95807 (Kcal/Mol) Vibrational temperatures: 1016.01 1016.01 1205.66 1548.81 2114.62 (Kelvin) 2114.63 Zero-point correction= 0.014276 (Hartree/Particle) Thermal correction to Energy= 0.017435 Thermal correction to Enthalpy= 0.018379 Thermal correction to Gibbs Free Energy= -0.009539 Sum of electronic and zero-point Energies= -280.321592 Sum of electronic and thermal Energies= -280.318432 Sum of electronic and thermal Enthalpies= -280.317488 Sum of electronic and thermal Free Energies= -280.345407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.941 8.654 58.760 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.292 Rotational 0.889 2.981 19.596 Vibrational 9.163 2.692 0.872 Q Log10(Q) Ln(Q) Total Bot 0.244205D+05 4.387755 10.103178 Total V=0 0.899631D+11 10.954064 25.222665 Vib (Bot) 0.297687D-06 -6.526239 -15.027222 Vib (V=0) 0.109666D+01 0.040070 0.092265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191829D+08 7.282913 16.769528 Rotational 0.427642D+04 3.631081 8.360872 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 0.000000000 -0.000000000 2 8 -0.000000000 0.000000000 -0.000023277 3 8 -0.000020158 -0.000000000 0.000011638 4 8 0.000020158 0.000000000 0.000011638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023277 RMS 0.000011638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023277 RMS 0.000015238 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 A1 A2 R1 0.54398 R2 0.07872 0.54398 R3 0.07872 0.07872 0.54398 A1 0.02565 0.02565 -0.05129 0.25155 A2 0.02565 -0.05129 0.02565 -0.12578 0.25155 A3 -0.05129 0.02565 0.02565 -0.12578 -0.12578 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 D1 A3 0.25155 D1 0.00000 0.13701 ITU= 0 Eigenvalues --- 0.13701 0.33268 0.33268 0.50991 0.50991 Eigenvalues --- 0.70143 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.67D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38921 -0.00002 0.00000 -0.00003 -0.00003 2.38917 R2 2.38921 -0.00002 0.00000 -0.00003 -0.00003 2.38917 R3 2.38921 -0.00002 0.00000 -0.00003 -0.00003 2.38917 A1 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.158648D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2643 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2643 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2643 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -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 0.186244D+02 0.275985D+01 0.307075D+01 aniso 0.143036D+02 0.211957D+01 0.235834D+01 xx 0.233924D+02 0.346640D+01 0.385689D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.908866D+01 0.134680D+01 0.149852D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.233921D+02 0.346635D+01 0.385684D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\N1O3(1-)\CESCHWARZ\16-Jun-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\O3N(-1)\\-1,1\N,0.,0.,0.\O,0.,0.,1.264314034\O,1.0949280718,0., -0.632157017\O,-1.0949280718,0.,-0.632157017\\Version=ES64L-G16RevC.01 \State=1-A1'\HF=-280.3358674\RMSD=1.287e-09\RMSF=1.164e-05\ZeroPoint=0 .0142756\Thermal=0.0174352\ETot=-280.3184322\HTot=-280.317488\GTot=-28 0.3454067\Dipole=0.,0.,0.\DipoleDeriv=1.9358336,0.,0.,0.,0.2827929,0., 0.,0.,1.9357906,-0.5976459,0.,0.,0.,-0.4275972,0.,0.,0.,-1.359544,-1.1 690817,0.,0.329917,0.,-0.4275975,0.,0.3299197,0.,-0.7881219,-1.1690817 ,0.,-0.329917,0.,-0.4275975,0.,-0.3299197,0.,-0.7881219\Polar=23.39239 73,0.,9.0886575,0.,0.,23.3921028\Quadrupole=-1.8188513,3.6377026,-1.81 88513,0.,0.,0.\PG=D03H [O(N1),3C2(O1)]\NImag=0\\0.82802759,0.,0.288056 70,0.,0.,0.82802130,-0.14253854,0.,0.,0.13220957,0.,-0.09601877,0.,0., 0.03200957,0.,0.,-0.40947885,0.,0.,0.54398155,-0.34274415,0.,0.1155884 5,0.00516407,0.,0.05207476,0.44103856,0.,-0.09601887,0.,0.,0.03200460, 0.,0.,0.03200957,0.11559011,0.,-0.20927242,0.07335170,0.,-0.06725093,- 0.17830250,0.,0.23515256,-0.34274415,0.,-0.11558845,0.00516407,0.,-0.0 5207476,-0.10345844,0.,-0.01063847,0.44103856,0.,-0.09601887,0.,0.,0.0 3200460,0.,0.,0.03200460,0.,0.,0.03200957,-0.11559011,0.,-0.20927242,- 0.07335170,0.,-0.06725093,0.01063847,0.,0.04137157,0.17830250,0.,0.235 15256\\0.,0.,0.,0.,0.,0.00002328,0.00002016,0.,-0.00001164,-0.00002016 ,0.,-0.00001164\\\@ The archive entry for this job was punched. THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 13.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:16:34 2020.