Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556269/Gau-14244.inp" -scrdir="/scratch/webmo-13362/556269/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14245. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; -------------------------------------- H2O3N(+1) O-protonated nitric acid C2v -------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 Variables: B1 1.34073 B2 0.99256 B3 1.17083 B4 1.34073 B5 0.99256 A1 107.59689 A2 124.98787 A3 110.02425 A4 107.59689 D1 0. D2 -180. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3407 estimate D2E/DX2 ! ! R2 R(1,4) 1.1708 estimate D2E/DX2 ! ! R3 R(1,5) 1.3407 estimate D2E/DX2 ! ! R4 R(2,3) 0.9926 estimate D2E/DX2 ! ! R5 R(5,6) 0.9926 estimate D2E/DX2 ! ! A1 A(2,1,4) 124.9879 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.0243 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.9879 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.5969 estimate D2E/DX2 ! ! A5 A(1,5,6) 107.5969 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.340731 3 1 0 0.946116 0.000000 1.640800 4 8 0 0.959229 -0.000000 -0.671357 5 8 0 -1.259681 0.000000 -0.459090 6 1 0 -1.217643 0.000000 -1.450761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.340731 0.000000 3 H 1.894033 0.992561 0.000000 4 O 1.170829 2.229040 2.312194 0.000000 5 O 1.340731 2.196850 3.045501 2.229040 0.000000 6 H 1.894033 3.045501 3.773539 2.312194 0.992561 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group C2V[C2(NO),SGV(H2O2)] Deg. of freedom 5 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 0.098947 2 8 0 -0.000000 -1.098425 -0.669832 3 1 0 -0.000000 -1.886770 -0.066765 4 8 0 0.000000 0.000000 1.269776 5 8 0 0.000000 1.098425 -0.669832 6 1 0 0.000000 1.886770 -0.066765 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5441716 11.0411196 5.8723760 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.3434734521 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 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= 64 RedAO= T EigKep= 3.02D-03 NBF= 29 6 10 19 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 10 19 ExpMin= 1.61D-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 (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=12840728. 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) = -281.143501507 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.55034 -19.55033 -19.54068 -14.95276 -1.60130 Alpha occ. eigenvalues -- -1.41483 -1.39541 -1.05209 -0.91617 -0.87533 Alpha occ. eigenvalues -- -0.87359 -0.77069 -0.73608 -0.65881 -0.65488 Alpha occ. eigenvalues -- -0.63556 Alpha virt. eigenvalues -- -0.37962 -0.24510 -0.16731 -0.16041 -0.11771 Alpha virt. eigenvalues -- 0.05416 0.32769 0.35848 0.40756 0.42389 Alpha virt. eigenvalues -- 0.46413 0.51955 0.53831 0.59707 0.60898 Alpha virt. eigenvalues -- 0.61952 0.65559 0.71714 0.71813 0.74602 Alpha virt. eigenvalues -- 0.99174 1.00513 1.03696 1.04434 1.15074 Alpha virt. eigenvalues -- 1.22940 1.41228 1.42868 1.46746 1.47562 Alpha virt. eigenvalues -- 1.58725 1.63682 1.66668 1.73616 1.82736 Alpha virt. eigenvalues -- 2.11330 2.14785 2.16335 2.35273 2.40869 Alpha virt. eigenvalues -- 2.40898 2.56124 2.60243 2.74588 3.12928 Alpha virt. eigenvalues -- 3.49592 3.52190 3.60027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.477661 0.242132 -0.008122 0.328130 0.242132 -0.008122 2 O 0.242132 7.998175 0.224640 -0.079635 -0.087922 0.003889 3 H -0.008122 0.224640 0.258015 0.002906 0.003889 -0.000163 4 O 0.328130 -0.079635 0.002906 7.986632 -0.079635 0.002906 5 O 0.242132 -0.087922 0.003889 -0.079635 7.998175 0.224640 6 H -0.008122 0.003889 -0.000163 0.002906 0.224640 0.258015 Mulliken charges: 1 1 N 0.726191 2 O -0.301279 3 H 0.518835 4 O -0.161303 5 O -0.301279 6 H 0.518835 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.726191 2 O 0.217556 4 O -0.161303 5 O 0.217556 Electronic spatial extent (au): = 201.7118 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8531 Tot= 0.8531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0113 YY= -5.8769 ZZ= -21.6913 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1515 YY= 9.9829 ZZ= -5.8315 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 1.0401 XYY= 0.0000 XXY= -0.0000 XXZ= 0.7289 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.3417 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.4441 YYYY= -36.9919 ZZZZ= -88.3083 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -19.4916 XXZZ= -16.9992 YYZZ= -32.3210 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.343434734521D+02 E-N=-9.201506450416D+02 KE= 2.786508167523D+02 Symmetry A1 KE= 1.863640404072D+02 Symmetry A2 KE= 5.069454850260D+00 Symmetry B1 KE= 8.884939898586D+00 Symmetry B2 KE= 7.833238159630D+01 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 -0.013063435 0.000000000 0.009142995 2 8 -0.013702318 0.000000000 -0.018237610 3 1 0.000505246 -0.000000000 -0.003983449 4 8 0.009901674 -0.000000000 -0.006930104 5 8 0.012443186 0.000000000 0.019118866 6 1 0.003915646 -0.000000000 0.000889302 ------------------------------------------------------------------- Cartesian Forces: Max 0.019118866 RMS 0.009047072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022221059 RMS 0.011006709 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57042 R2 0.00000 1.20961 R3 0.00000 0.00000 0.57042 R4 0.00000 0.00000 0.00000 0.49020 R5 0.00000 0.00000 0.00000 0.00000 0.49020 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.02079 D2 0.00000 0.02079 D3 0.00000 0.00000 0.02079 D4 0.00000 0.00000 0.00000 0.02079 ITU= 0 Eigenvalues --- 0.02079 0.02079 0.02079 0.16000 0.16000 Eigenvalues --- 0.25000 0.25000 0.49020 0.49020 0.57042 Eigenvalues --- 0.57042 1.20961 RFO step: Lambda=-4.28507606D-03 EMin= 2.07882422D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04935928 RMS(Int)= 0.00068011 Iteration 2 RMS(Cart)= 0.00066648 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.91D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53361 -0.02222 0.00000 -0.03867 -0.03867 2.49495 R2 2.21255 0.01209 0.00000 0.00996 0.00996 2.22250 R3 2.53361 -0.02222 0.00000 -0.03867 -0.03867 2.49495 R4 1.87567 -0.00072 0.00000 -0.00146 -0.00146 1.87421 R5 1.87567 -0.00072 0.00000 -0.00146 -0.00146 1.87421 A1 2.18145 0.00868 0.00000 0.03412 0.03412 2.21557 A2 1.92029 -0.01735 0.00000 -0.06824 -0.06824 1.85205 A3 2.18145 0.00868 0.00000 0.03412 0.03412 2.21557 A4 1.87792 -0.00741 0.00000 -0.04510 -0.04510 1.83282 A5 1.87792 -0.00741 0.00000 -0.04510 -0.04510 1.83282 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022221 0.000450 NO RMS Force 0.011007 0.000300 NO Maximum Displacement 0.082175 0.001800 NO RMS Displacement 0.049582 0.001200 NO Predicted change in Energy=-2.172845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.010562 -0.000000 -0.007392 2 8 0 -0.034475 0.000000 1.312109 3 1 0 0.914138 -0.000000 1.601550 4 8 0 0.974108 -0.000000 -0.681770 5 8 0 -1.244594 0.000000 -0.416898 6 1 0 -1.191715 -0.000000 -1.407275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.320270 0.000000 3 H 1.845303 0.991788 0.000000 4 O 1.176098 2.234457 2.284108 0.000000 5 O 1.320270 2.110416 2.955377 2.234457 0.000000 6 H 1.845303 2.955377 3.672553 2.284108 0.991788 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group C2V[C2(NO),SGV(H2O2)] Deg. of freedom 5 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 0.110663 2 8 0 -0.000000 -1.055208 -0.682841 3 1 0 -0.000000 -1.836276 -0.071634 4 8 0 0.000000 0.000000 1.286761 5 8 0 0.000000 1.055208 -0.682841 6 1 0 0.000000 1.836276 -0.071634 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1540523 11.9147904 6.0166161 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.7164996829 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 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= 64 RedAO= T EigKep= 2.92D-03 NBF= 29 6 10 19 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 10 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/556269/Gau-14245.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 (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 1.61D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12840728. 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) = -281.144626258 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0086 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 -0.015134450 0.000000000 0.010592483 2 8 0.011809055 -0.000000000 -0.002955432 3 1 -0.000704975 0.000000000 0.005290919 4 8 0.002422435 -0.000000000 -0.001695444 5 8 0.006820402 -0.000000000 -0.010083178 6 1 -0.005212467 0.000000000 -0.001149348 ------------------------------------------------------------------- Cartesian Forces: Max 0.015134450 RMS 0.006251015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012011036 RMS 0.005536513 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-03 DEPred=-2.17D-03 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5680D-01 Trust test= 5.18D-01 RLast= 1.19D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54479 R2 0.02907 1.18804 R3 -0.02562 0.02907 0.54479 R4 0.00216 -0.00018 0.00216 0.49047 R5 0.00216 -0.00018 0.00216 0.00027 0.49047 A1 -0.00983 -0.00379 -0.00983 -0.00213 -0.00213 A2 0.01966 0.00758 0.01966 0.00427 0.00427 A3 -0.00983 -0.00379 -0.00983 -0.00213 -0.00213 A4 0.02631 -0.00359 0.02631 0.00299 0.00299 A5 0.02631 -0.00359 0.02631 0.00299 0.00299 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.26579 A2 -0.03158 0.31316 A3 0.01579 -0.03158 0.26579 A4 -0.02429 0.04857 -0.02429 0.19340 A5 -0.02429 0.04857 -0.02429 0.03340 0.19340 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.02079 D2 -0.00000 0.02079 D3 0.00000 -0.00000 0.02079 D4 -0.00000 0.00000 -0.00000 0.02079 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02079 0.02079 0.02079 0.16000 0.17992 Eigenvalues --- 0.25000 0.36884 0.49007 0.49020 0.53995 Eigenvalues --- 0.57042 1.19071 RFO step: Lambda=-3.72508692D-04 EMin= 2.07882422D-02 Quartic linear search produced a step of -0.32265. Iteration 1 RMS(Cart)= 0.01961928 RMS(Int)= 0.00019580 Iteration 2 RMS(Cart)= 0.00021999 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49495 0.00196 0.01248 -0.01440 -0.00193 2.49302 R2 2.22250 0.00296 -0.00321 0.00586 0.00265 2.22515 R3 2.49495 0.00196 0.01248 -0.01440 -0.00193 2.49302 R4 1.87421 0.00087 0.00047 0.00056 0.00104 1.87524 R5 1.87421 0.00087 0.00047 0.00056 0.00104 1.87524 A1 2.21557 -0.00601 -0.01101 -0.00065 -0.01166 2.20391 A2 1.85205 0.01201 0.02202 0.00131 0.02332 1.87537 A3 2.21557 -0.00601 -0.01101 -0.00065 -0.01166 2.20391 A4 1.83282 0.00987 0.01455 0.01997 0.03452 1.86735 A5 1.83282 0.00987 0.01455 0.01997 0.03452 1.86735 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012011 0.000450 NO RMS Force 0.005537 0.000300 NO Maximum Displacement 0.043285 0.001800 NO RMS Displacement 0.019480 0.001200 NO Predicted change in Energy=-5.780723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.008120 -0.000000 -0.005683 2 8 0 -0.021503 0.000000 1.313234 3 1 0 0.920766 -0.000000 1.624455 4 8 0 0.972814 -0.000000 -0.680865 5 8 0 -1.241209 0.000000 -0.429472 6 1 0 -1.210966 -0.000000 -1.421346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.319250 0.000000 3 H 1.868227 0.992336 0.000000 4 O 1.177500 2.228250 2.305908 0.000000 5 O 1.319250 2.127135 2.982072 2.228250 0.000000 6 H 1.868227 2.982072 3.717686 2.305908 0.992336 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group C2V[C2(NO),SGV(H2O2)] Deg. of freedom 5 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 0.104324 2 8 0 0.000000 -1.063567 -0.676217 3 1 0 -0.000000 -1.858843 -0.082696 4 8 0 -0.000000 0.000000 1.281824 5 8 0 0.000000 1.063567 -0.676217 6 1 0 0.000000 1.858843 -0.082696 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3039592 11.7119289 6.0003234 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.5631124276 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 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= 64 RedAO= T EigKep= 2.95D-03 NBF= 29 6 10 19 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 10 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/556269/Gau-14245.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 (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 1.61D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=12840728. 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) = -281.145220789 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0086 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 -0.005624817 0.000000000 0.003936765 2 8 0.001576766 -0.000000000 -0.001863137 3 1 -0.000288259 0.000000000 -0.000004714 4 8 0.002140167 -0.000000000 -0.001497886 5 8 0.002290419 -0.000000000 -0.000843476 6 1 -0.000094276 0.000000000 0.000272447 ------------------------------------------------------------------- Cartesian Forces: Max 0.005624817 RMS 0.001915461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612274 RMS 0.001195360 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.95D-04 DEPred=-5.78D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 6.0007D-01 1.7014D-01 Trust test= 1.03D+00 RLast= 5.67D-02 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53398 R2 0.04780 1.15968 R3 -0.03643 0.04780 0.53398 R4 0.00339 -0.00103 0.00339 0.49112 R5 0.00339 -0.00103 0.00339 0.00091 0.49112 A1 -0.02144 0.01072 -0.02144 -0.00284 -0.00284 A2 0.04288 -0.02144 0.04288 0.00568 0.00568 A3 -0.02144 0.01072 -0.02144 -0.00284 -0.00284 A4 0.04601 -0.02593 0.04601 0.00655 0.00655 A5 0.04601 -0.02593 0.04601 0.00655 0.00655 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.26118 A2 -0.02236 0.29471 A3 0.01118 -0.02236 0.26118 A4 -0.02073 0.04145 -0.02073 0.20298 A5 -0.02073 0.04145 -0.02073 0.04298 0.20298 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 D2 D3 D4 D1 0.02079 D2 -0.00000 0.02079 D3 0.00000 -0.00000 0.02079 D4 -0.00000 0.00000 -0.00000 0.02079 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02079 0.02079 0.02079 0.16000 0.19341 Eigenvalues --- 0.25000 0.29721 0.48979 0.49020 0.56401 Eigenvalues --- 0.57042 1.16786 RFO step: Lambda=-4.20492105D-05 EMin= 2.07882422D-02 Quartic linear search produced a step of 0.09508. Iteration 1 RMS(Cart)= 0.00371408 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.20D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49302 -0.00190 -0.00018 -0.00510 -0.00529 2.48773 R2 2.22515 0.00261 0.00025 0.00270 0.00295 2.22810 R3 2.49302 -0.00190 -0.00018 -0.00510 -0.00529 2.48773 R4 1.87524 -0.00028 0.00010 -0.00074 -0.00064 1.87460 R5 1.87524 -0.00028 0.00010 -0.00074 -0.00064 1.87460 A1 2.20391 -0.00098 -0.00111 -0.00269 -0.00380 2.20011 A2 1.87537 0.00196 0.00222 0.00538 0.00760 1.88297 A3 2.20391 -0.00098 -0.00111 -0.00269 -0.00380 2.20011 A4 1.86735 0.00016 0.00328 -0.00211 0.00117 1.86852 A5 1.86735 0.00016 0.00328 -0.00211 0.00117 1.86852 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.007252 0.001800 NO RMS Displacement 0.003713 0.001200 NO Predicted change in Energy=-2.529327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004282 -0.000000 -0.002997 2 8 0 -0.020277 0.000000 1.313225 3 1 0 0.922484 -0.000000 1.621863 4 8 0 0.970256 -0.000000 -0.679075 5 8 0 -1.240781 0.000000 -0.430620 6 1 0 -1.207942 -0.000000 -1.422073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.316451 0.000000 3 H 1.866351 0.991996 0.000000 4 O 1.179062 2.224953 2.301434 0.000000 5 O 1.316451 2.128526 2.982013 2.224953 0.000000 6 H 1.866351 2.982013 3.715409 2.301434 0.991996 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group C2V[C2(NO),SGV(H2O2)] Deg. of freedom 5 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 0.100726 2 8 0 -0.000000 -1.064263 -0.674122 3 1 0 0.000000 -1.857704 -0.078716 4 8 0 0.000000 0.000000 1.279787 5 8 0 0.000000 1.064263 -0.674122 6 1 0 0.000000 1.857704 -0.078716 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3597818 11.7013997 6.0107916 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.6740736668 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 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= 64 RedAO= T EigKep= 2.97D-03 NBF= 29 6 10 19 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 10 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/556269/Gau-14245.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 (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=12840728. 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) = -281.145249536 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0086 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 -0.001348605 0.000000000 0.000943878 2 8 -0.000023477 -0.000000000 -0.000202233 3 1 -0.000007284 -0.000000000 -0.000045742 4 8 0.001156915 -0.000000000 -0.000809715 5 8 0.000181969 -0.000000000 0.000091306 6 1 0.000040482 -0.000000000 0.000022507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348605 RMS 0.000515909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412123 RMS 0.000389997 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.87D-05 DEPred=-2.53D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 6.0007D-01 3.7326D-02 Trust test= 1.14D+00 RLast= 1.24D-02 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52113 R2 0.10221 1.06065 R3 -0.04929 0.10221 0.52113 R4 0.00141 0.00490 0.00141 0.49119 R5 0.00141 0.00490 0.00141 0.00099 0.49119 A1 -0.02016 0.03356 -0.02016 -0.00205 -0.00205 A2 0.04032 -0.06712 0.04032 0.00410 0.00410 A3 -0.02016 0.03356 -0.02016 -0.00205 -0.00205 A4 0.03693 -0.03369 0.03693 0.00646 0.00646 A5 0.03693 -0.03369 0.03693 0.00646 0.00646 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.26336 A2 -0.02673 0.30346 A3 0.01336 -0.02673 0.26336 A4 -0.01963 0.03925 -0.01963 0.20355 A5 -0.01963 0.03925 -0.01963 0.04355 0.20355 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D1 D2 D3 D4 D1 0.02079 D2 -0.00000 0.02079 D3 0.00000 -0.00000 0.02079 D4 -0.00000 0.00000 -0.00000 0.02079 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02079 0.02079 0.02079 0.16000 0.20290 Eigenvalues --- 0.25000 0.28167 0.49013 0.49020 0.52595 Eigenvalues --- 0.57042 1.10130 RFO step: Lambda=-1.69564501D-06 EMin= 2.07882422D-02 Quartic linear search produced a step of 0.14700. Iteration 1 RMS(Cart)= 0.00043438 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.62D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48773 -0.00025 -0.00078 -0.00016 -0.00093 2.48680 R2 2.22810 0.00141 0.00043 0.00113 0.00156 2.22967 R3 2.48773 -0.00025 -0.00078 -0.00016 -0.00093 2.48680 R4 1.87460 -0.00002 -0.00009 0.00003 -0.00006 1.87454 R5 1.87460 -0.00002 -0.00009 0.00003 -0.00006 1.87454 A1 2.20011 0.00000 -0.00056 0.00031 -0.00025 2.19985 A2 1.88297 -0.00001 0.00112 -0.00061 0.00051 1.88348 A3 2.20011 0.00000 -0.00056 0.00031 -0.00025 2.19985 A4 1.86852 -0.00008 0.00017 -0.00011 0.00006 1.86858 A5 1.86852 -0.00008 0.00017 -0.00011 0.00006 1.86858 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-1.331099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003827 -0.000000 -0.002679 2 8 0 -0.020390 0.000000 1.313055 3 1 0 0.922400 -0.000000 1.621502 4 8 0 0.970479 -0.000000 -0.679231 5 8 0 -1.240660 0.000000 -0.430456 6 1 0 -1.207633 -0.000000 -1.421870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.315957 0.000000 3 H 1.865942 0.991964 0.000000 4 O 1.179889 2.225090 2.301235 0.000000 5 O 1.315957 2.128119 2.981503 2.225090 0.000000 6 H 1.865942 2.981503 3.714721 2.301235 0.991964 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group C2V[C2(NO),SGV(H2O2)] Deg. of freedom 5 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 0.100211 2 8 0 -0.000000 -1.064059 -0.674075 3 1 0 -0.000000 -1.857361 -0.078537 4 8 0 -0.000000 -0.000000 1.280100 5 8 0 0.000000 1.064059 -0.674075 6 1 0 0.000000 1.857361 -0.078537 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3569645 11.7058581 6.0113012 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.6765229574 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 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= 64 RedAO= T EigKep= 2.97D-03 NBF= 29 6 10 19 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 10 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/556269/Gau-14245.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 (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=12840728. 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) = -281.145250980 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0086 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 -0.000101044 0.000000000 0.000070720 2 8 -0.000039836 0.000000000 0.000067987 3 1 0.000021109 -0.000000000 -0.000020944 4 8 0.000170382 -0.000000000 -0.000119249 5 8 -0.000077517 0.000000000 0.000014148 6 1 0.000026906 -0.000000000 -0.000012661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170382 RMS 0.000063530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207968 RMS 0.000061557 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.44D-06 DEPred=-1.33D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-03 DXNew= 6.0007D-01 6.4283D-03 Trust test= 1.08D+00 RLast= 2.14D-03 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54315 R2 0.09701 0.91806 R3 -0.02726 0.09701 0.54315 R4 0.00496 0.00085 0.00496 0.49180 R5 0.00496 0.00085 0.00496 0.00160 0.49180 A1 -0.02108 0.03257 -0.02108 -0.00163 -0.00163 A2 0.04216 -0.06513 0.04216 0.00326 0.00326 A3 -0.02108 0.03257 -0.02108 -0.00163 -0.00163 A4 0.03562 -0.00214 0.03562 0.00656 0.00656 A5 0.03562 -0.00214 0.03562 0.00656 0.00656 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.26292 A2 -0.02585 0.30170 A3 0.01292 -0.02585 0.26292 A4 -0.01843 0.03685 -0.01843 0.20289 A5 -0.01843 0.03685 -0.01843 0.04289 0.20289 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D1 D2 D3 D4 D1 0.02079 D2 -0.00000 0.02079 D3 0.00000 -0.00000 0.02079 D4 -0.00000 0.00000 -0.00000 0.02079 ITU= 1 1 1 1 0 Eigenvalues --- 0.02079 0.02079 0.02079 0.16000 0.20712 Eigenvalues --- 0.25000 0.28906 0.49005 0.49020 0.54900 Eigenvalues --- 0.57042 0.96544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.29169015D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05275 -0.05275 Iteration 1 RMS(Cart)= 0.00015891 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.27D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48680 0.00005 -0.00005 0.00012 0.00007 2.48687 R2 2.22967 0.00021 0.00008 0.00014 0.00022 2.22989 R3 2.48680 0.00005 -0.00005 0.00012 0.00007 2.48687 R4 1.87454 0.00001 -0.00000 0.00003 0.00003 1.87457 R5 1.87454 0.00001 -0.00000 0.00003 0.00003 1.87457 A1 2.19985 -0.00000 -0.00001 -0.00003 -0.00004 2.19981 A2 1.88348 0.00000 0.00003 0.00006 0.00009 1.88357 A3 2.19985 -0.00000 -0.00001 -0.00003 -0.00004 2.19981 A4 1.86858 -0.00005 0.00000 -0.00025 -0.00024 1.86834 A5 1.86858 -0.00005 0.00000 -0.00025 -0.00024 1.86834 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-3.896928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1799 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.316 -DE/DX = 0.0 ! ! R4 R(2,3) 0.992 -DE/DX = 0.0 ! ! R5 R(5,6) 0.992 -DE/DX = 0.0 ! ! A1 A(2,1,4) 126.0423 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9153 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.0423 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.0618 -DE/DX = 0.0 ! ! A5 A(1,5,6) 107.0618 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D4 D(4,1,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003827 -0.000000 -0.002679 2 8 0 -0.020390 0.000000 1.313055 3 1 0 0.922400 -0.000000 1.621502 4 8 0 0.970479 -0.000000 -0.679231 5 8 0 -1.240660 0.000000 -0.430456 6 1 0 -1.207633 -0.000000 -1.421870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.315957 0.000000 3 H 1.865942 0.991964 0.000000 4 O 1.179889 2.225090 2.301235 0.000000 5 O 1.315957 2.128119 2.981503 2.225090 0.000000 6 H 1.865942 2.981503 3.714721 2.301235 0.991964 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group C2V[C2(NO),SGV(H2O2)] Deg. of freedom 5 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 0.100211 2 8 0 0.000000 -1.064059 -0.674075 3 1 0 -0.000000 -1.857361 -0.078537 4 8 0 -0.000000 -0.000000 1.280100 5 8 0 0.000000 1.064059 -0.674075 6 1 0 0.000000 1.857361 -0.078537 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3569645 11.7058581 6.0113012 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.55247 -19.55246 -19.53629 -14.95390 -1.60762 Alpha occ. eigenvalues -- -1.42210 -1.40546 -1.05562 -0.91822 -0.88102 Alpha occ. eigenvalues -- -0.87561 -0.77055 -0.74146 -0.66257 -0.65558 Alpha occ. eigenvalues -- -0.63493 Alpha virt. eigenvalues -- -0.37676 -0.22605 -0.16324 -0.16058 -0.10362 Alpha virt. eigenvalues -- 0.05377 0.32555 0.35836 0.40415 0.42467 Alpha virt. eigenvalues -- 0.45531 0.50964 0.54055 0.59749 0.60984 Alpha virt. eigenvalues -- 0.61610 0.64776 0.70906 0.71902 0.74425 Alpha virt. eigenvalues -- 1.00564 1.00781 1.03262 1.05157 1.15071 Alpha virt. eigenvalues -- 1.23061 1.40294 1.43708 1.47120 1.48599 Alpha virt. eigenvalues -- 1.59189 1.63043 1.68382 1.74960 1.83660 Alpha virt. eigenvalues -- 2.12812 2.16994 2.17866 2.36702 2.40486 Alpha virt. eigenvalues -- 2.44115 2.56396 2.61075 2.75685 3.14717 Alpha virt. eigenvalues -- 3.49624 3.53130 3.60386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.463318 0.247300 -0.009438 0.330172 0.247300 -0.009438 2 O 0.247300 8.001477 0.226367 -0.081000 -0.104987 0.004670 3 H -0.009438 0.226367 0.257175 0.003053 0.004670 -0.000206 4 O 0.330172 -0.081000 0.003053 8.005608 -0.081000 0.003053 5 O 0.247300 -0.104987 0.004670 -0.081000 8.001477 0.226367 6 H -0.009438 0.004670 -0.000206 0.003053 0.226367 0.257175 Mulliken charges: 1 1 N 0.730785 2 O -0.293827 3 H 0.518378 4 O -0.179888 5 O -0.293827 6 H 0.518378 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.730785 2 O 0.224552 4 O -0.179888 5 O 0.224552 Electronic spatial extent (au): = 198.0126 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6997 Tot= 0.6997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9568 YY= -6.2224 ZZ= -21.7189 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9908 YY= 9.7437 ZZ= -5.7529 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.7833 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6276 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0199 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3745 YYYY= -35.6996 ZZZZ= -89.4152 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.5597 XXZZ= -17.1997 YYZZ= -31.5996 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.356765229574D+02 E-N=-9.228054664744D+02 KE= 2.787428154078D+02 Symmetry A1 KE= 1.863433115005D+02 Symmetry A2 KE= 5.095629907428D+00 Symmetry B1 KE= 8.869817397817D+00 Symmetry B2 KE= 7.843405660209D+01 B after Tr= -0.005275 0.000000 0.003692 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 H,2,B2,1,A1 O,1,B3,2,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 Variables: B1=1.31595675 B2=0.99196428 B3=1.17988917 B4=1.31595675 B5=0.99196428 A1=107.06176269 A2=126.04234486 A3=107.91531028 A4=107.06176269 D1=0. D2=180. D3=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\H2N1O3(1+)\BESSELMAN\24-Dec- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H2O3N(+1) O-prot onated nitric acid C2v\\1,1\N,0.0038270619,-0.0000000042,-0.0026785304 \O,-0.0203904549,0.0000000014,1.3130553664\H,0.9223998325,-0.000000002 9,1.6215024401\O,0.9704789078,-0.0000000127,-0.679230566\O,-1.24066027 33,0.0000000014,-0.430455865\H,-1.2076327502,-0.0000000029,-1.42187016 08\\Version=ES64L-G16RevC.01\State=1-A1\HF=-281.145251\RMSD=3.723e-09\ RMSF=6.353e-05\Dipole=0.2255346,0.,-0.1578499\Quadrupole=-0.489016,-2. 967065,3.4560809,0.,5.4124023,0.\PG=C02V [C2(N1O1),SGV(H2O2)]\\@ The archive entry for this job was punched. THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 1 minutes 35.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:33:01 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-13362/556269/Gau-14245.chk" -------------------------------------- H2O3N(+1) O-protonated nitric acid C2v -------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0038270619,-0.0000000042,-0.0026785304 O,0,-0.0203904549,0.0000000014,1.3130553664 H,0,0.9223998325,-0.0000000029,1.6215024401 O,0,0.9704789078,-0.0000000127,-0.679230566 O,0,-1.2406602733,0.0000000014,-0.430455865 H,0,-1.2076327502,-0.0000000029,-1.4218701608 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1799 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.316 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.992 calculate D2E/DX2 analytically ! ! R5 R(5,6) 0.992 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 126.0423 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.9153 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.0423 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.0618 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 107.0618 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,5,6) 0.0 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 0.003827 -0.000000 -0.002679 2 8 0 -0.020390 0.000000 1.313055 3 1 0 0.922400 -0.000000 1.621502 4 8 0 0.970479 -0.000000 -0.679231 5 8 0 -1.240660 0.000000 -0.430456 6 1 0 -1.207633 -0.000000 -1.421870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.315957 0.000000 3 H 1.865942 0.991964 0.000000 4 O 1.179889 2.225090 2.301235 0.000000 5 O 1.315957 2.128119 2.981503 2.225090 0.000000 6 H 1.865942 2.981503 3.714721 2.301235 0.991964 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group C2V[C2(NO),SGV(H2O2)] Deg. of freedom 5 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 0.100211 2 8 0 0.000000 -1.064059 -0.674075 3 1 0 0.000000 -1.857361 -0.078537 4 8 0 0.000000 0.000000 1.280100 5 8 0 0.000000 1.064059 -0.674075 6 1 0 0.000000 1.857361 -0.078537 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3569645 11.7058581 6.0113012 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.6765229574 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 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= 64 RedAO= T EigKep= 2.97D-03 NBF= 29 6 10 19 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 10 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/556269/Gau-14245.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 (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=12840728. 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) = -281.145250980 A.U. after 1 cycles NFock= 1 Conv=0.46D-09 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 64 NOA= 16 NOB= 16 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=12804266. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 5.12D-15 6.67D-09 XBig12= 3.24D+01 4.93D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.12D-15 6.67D-09 XBig12= 1.32D+01 1.09D+00. 15 vectors produced by pass 2 Test12= 5.12D-15 6.67D-09 XBig12= 1.82D-01 1.05D-01. 15 vectors produced by pass 3 Test12= 5.12D-15 6.67D-09 XBig12= 1.97D-03 1.03D-02. 15 vectors produced by pass 4 Test12= 5.12D-15 6.67D-09 XBig12= 4.75D-06 5.28D-04. 15 vectors produced by pass 5 Test12= 5.12D-15 6.67D-09 XBig12= 5.70D-09 1.62D-05. 4 vectors produced by pass 6 Test12= 5.12D-15 6.67D-09 XBig12= 3.66D-12 3.73D-07. 1 vectors produced by pass 7 Test12= 5.12D-15 6.67D-09 XBig12= 2.54D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.00D-16 Solved reduced A of dimension 95 with 15 vectors. Isotropic polarizability for W= 0.000000 18.99 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 (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.55247 -19.55246 -19.53629 -14.95390 -1.60762 Alpha occ. eigenvalues -- -1.42210 -1.40546 -1.05562 -0.91822 -0.88102 Alpha occ. eigenvalues -- -0.87561 -0.77055 -0.74146 -0.66257 -0.65558 Alpha occ. eigenvalues -- -0.63493 Alpha virt. eigenvalues -- -0.37676 -0.22605 -0.16324 -0.16058 -0.10362 Alpha virt. eigenvalues -- 0.05377 0.32555 0.35836 0.40415 0.42467 Alpha virt. eigenvalues -- 0.45531 0.50964 0.54055 0.59749 0.60984 Alpha virt. eigenvalues -- 0.61610 0.64776 0.70906 0.71902 0.74425 Alpha virt. eigenvalues -- 1.00564 1.00781 1.03262 1.05157 1.15071 Alpha virt. eigenvalues -- 1.23061 1.40294 1.43708 1.47120 1.48599 Alpha virt. eigenvalues -- 1.59189 1.63043 1.68382 1.74960 1.83660 Alpha virt. eigenvalues -- 2.12812 2.16994 2.17866 2.36702 2.40486 Alpha virt. eigenvalues -- 2.44115 2.56396 2.61075 2.75685 3.14717 Alpha virt. eigenvalues -- 3.49624 3.53130 3.60386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.463318 0.247300 -0.009438 0.330172 0.247300 -0.009438 2 O 0.247300 8.001477 0.226367 -0.081000 -0.104987 0.004670 3 H -0.009438 0.226367 0.257175 0.003053 0.004670 -0.000206 4 O 0.330172 -0.081000 0.003053 8.005608 -0.081000 0.003053 5 O 0.247300 -0.104987 0.004670 -0.081000 8.001477 0.226367 6 H -0.009438 0.004670 -0.000206 0.003053 0.226367 0.257175 Mulliken charges: 1 1 N 0.730785 2 O -0.293827 3 H 0.518378 4 O -0.179888 5 O -0.293827 6 H 0.518378 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.730785 2 O 0.224552 4 O -0.179888 5 O 0.224552 APT charges: 1 1 N 1.371427 2 O -0.429798 3 H 0.427832 4 O -0.367496 5 O -0.429798 6 H 0.427832 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.371427 2 O -0.001966 4 O -0.367496 5 O -0.001966 Electronic spatial extent (au): = 198.0126 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.6997 Tot= 0.6997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9568 YY= -6.2224 ZZ= -21.7189 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9908 YY= 9.7437 ZZ= -5.7529 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.7833 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6276 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0199 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3745 YYYY= -35.6996 ZZZZ= -89.4152 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.5597 XXZZ= -17.1997 YYZZ= -31.5996 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.356765229574D+02 E-N=-9.228054664294D+02 KE= 2.787428153956D+02 Symmetry A1 KE= 1.863433114923D+02 Symmetry A2 KE= 5.095629912287D+00 Symmetry B1 KE= 8.869817396122D+00 Symmetry B2 KE= 7.843405659488D+01 Exact polarizability: 8.469 -0.000 25.267 -0.000 -0.000 23.229 Approx polarizability: 11.746 0.000 38.031 -0.000 -0.000 50.415 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 --- -10.9440 -8.5157 -4.7808 -0.0006 -0.0002 0.0014 Low frequencies --- 498.0561 588.4151 625.9680 Diagonal vibrational polarizability: 24.2470163 12.2614248 3.9755185 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 A2 A1 B1 Frequencies -- 498.0561 588.4151 625.9680 Red. masses -- 1.1870 4.9270 1.0396 Frc consts -- 0.1735 1.0051 0.2400 IR Inten -- 0.0000 9.0006 344.5926 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 -0.00 0.00 0.20 -0.02 0.00 -0.00 2 8 -0.08 -0.00 0.00 -0.00 0.26 -0.15 -0.03 0.00 0.00 3 1 0.70 -0.00 0.00 0.00 -0.06 -0.60 0.71 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.21 -0.02 -0.00 -0.00 5 8 0.08 0.00 0.00 0.00 -0.26 -0.15 -0.03 0.00 -0.00 6 1 -0.70 -0.00 0.00 -0.00 0.06 -0.60 0.71 0.00 -0.00 4 5 6 B2 B1 A1 Frequencies -- 633.6595 745.2726 976.7490 Red. masses -- 6.0199 14.2448 8.6193 Frc consts -- 1.4241 4.6616 4.8449 IR Inten -- 30.0555 11.9806 16.5114 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.15 0.00 0.89 0.00 -0.00 -0.00 -0.00 -0.21 2 8 -0.00 -0.11 -0.25 -0.23 0.00 0.00 0.00 0.37 0.23 3 1 0.00 -0.30 -0.49 -0.08 0.00 0.00 -0.00 0.42 0.26 4 8 -0.00 0.40 0.00 -0.30 -0.00 -0.00 0.00 -0.00 -0.31 5 8 -0.00 -0.11 0.25 -0.23 -0.00 0.00 0.00 -0.37 0.23 6 1 0.00 -0.30 0.49 -0.08 -0.00 -0.00 0.00 -0.42 0.26 7 8 9 B2 A1 B2 Frequencies -- 1161.3795 1420.5213 1555.6328 Red. masses -- 2.7047 1.3221 1.8678 Frc consts -- 2.1494 1.5718 2.6632 IR Inten -- 448.2066 19.2802 3.3804 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.25 -0.00 -0.00 0.00 -0.04 -0.00 0.23 -0.00 2 8 0.00 -0.12 -0.13 0.00 0.02 -0.07 0.00 -0.06 0.03 3 1 0.00 0.38 0.54 -0.00 0.45 0.53 0.00 -0.45 -0.52 4 8 0.00 -0.03 -0.00 -0.00 -0.00 0.10 0.00 -0.04 0.00 5 8 0.00 -0.12 0.13 -0.00 -0.02 -0.07 0.00 -0.06 -0.03 6 1 -0.00 0.38 -0.54 0.00 -0.45 0.53 0.00 -0.45 0.52 10 11 12 A1 B2 A1 Frequencies -- 1792.8300 3511.8905 3524.2783 Red. masses -- 7.1691 1.0651 1.0697 Frc consts -- 13.5766 7.7394 7.8281 IR Inten -- 296.9232 580.5977 30.9562 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.55 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.00 -0.01 -0.08 -0.00 -0.04 0.03 0.00 -0.04 0.03 3 1 -0.00 0.35 0.39 -0.00 0.57 -0.42 0.00 0.57 -0.42 4 8 -0.00 -0.00 -0.37 0.00 0.00 0.00 -0.00 0.00 0.00 5 8 -0.00 0.01 -0.08 0.00 -0.04 -0.03 -0.00 0.04 0.03 6 1 0.00 -0.35 0.39 -0.00 0.57 0.42 0.00 -0.57 -0.42 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 64.00347 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 146.050529 154.174191 300.224719 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) 0.59304 0.56179 0.28850 Rotational constants (GHZ): 12.35696 11.70586 6.01130 Zero-point vibrational energy 101889.8 (Joules/Mol) 24.35226 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 716.59 846.60 900.63 911.69 1072.28 (Kelvin) 1405.32 1670.97 2043.81 2238.21 2579.48 5052.83 5070.65 Zero-point correction= 0.038808 (Hartree/Particle) Thermal correction to Energy= 0.042489 Thermal correction to Enthalpy= 0.043433 Thermal correction to Gibbs Free Energy= 0.013589 Sum of electronic and zero-point Energies= -281.106443 Sum of electronic and thermal Energies= -281.102762 Sum of electronic and thermal Enthalpies= -281.101818 Sum of electronic and thermal Free Energies= -281.131662 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.662 11.777 62.812 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.388 Rotational 0.889 2.981 22.051 Vibrational 24.885 5.816 2.372 Vibration 1 0.854 1.254 0.663 Vibration 2 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.561713D-06 -6.250485 -14.392275 Total V=0 0.397965D+12 11.599845 26.709630 Vib (Bot) 0.189653D-17 -17.722041 -40.806507 Vib (Bot) 1 0.330558D+00 -0.480753 -1.106975 Vib (Bot) 2 0.256784D+00 -0.590432 -1.359519 Vib (V=0) 0.134366D+01 0.128290 0.295398 Vib (V=0) 1 0.109939D+01 0.041152 0.094755 Vib (V=0) 2 0.106208D+01 0.026159 0.060233 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201261D+08 7.303759 16.817527 Rotational 0.147162D+05 4.167796 9.596705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000101041 0.000000000 0.000070718 2 8 -0.000039839 0.000000000 0.000067984 3 1 0.000021111 -0.000000000 -0.000020943 4 8 0.000170379 -0.000000000 -0.000119247 5 8 -0.000077516 0.000000000 0.000014152 6 1 0.000026906 -0.000000000 -0.000012664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170379 RMS 0.000063529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000207964 RMS 0.000061556 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.43550 R2 0.07435 0.88438 R3 0.05164 0.07435 0.43550 R4 0.00431 -0.00731 -0.00537 0.44454 R5 -0.00537 -0.00731 0.00431 0.00094 0.44454 A1 -0.00011 0.02970 -0.05104 -0.00744 0.00505 A2 0.05115 -0.05939 0.05115 0.00239 0.00239 A3 -0.05104 0.02970 -0.00011 0.00505 -0.00744 A4 0.07054 0.00372 0.00520 0.01606 0.00054 A5 0.00520 0.00372 0.07054 0.00054 0.01606 D1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.21011 A2 -0.11476 0.22951 A3 -0.09535 -0.11476 0.21011 A4 -0.02560 0.03059 -0.00499 0.23695 A5 -0.00499 0.03059 -0.02560 0.00877 0.23695 D1 0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 -0.00000 0.00000 0.00000 0.00000 -0.00000 D1 D2 D3 D4 D1 0.03314 D2 -0.02196 0.04680 D3 0.02834 -0.04042 0.04680 D4 -0.02676 0.02834 -0.02196 0.03314 ITU= 0 Eigenvalues --- 0.01276 0.02144 0.12568 0.19150 0.21545 Eigenvalues --- 0.28262 0.30051 0.41995 0.44580 0.44912 Eigenvalues --- 0.54753 0.91560 Angle between quadratic step and forces= 37.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015326 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.40D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48680 0.00005 0.00000 0.00009 0.00009 2.48689 R2 2.22967 0.00021 0.00000 0.00023 0.00023 2.22990 R3 2.48680 0.00005 0.00000 0.00009 0.00009 2.48689 R4 1.87454 0.00001 0.00000 0.00004 0.00004 1.87458 R5 1.87454 0.00001 0.00000 0.00004 0.00004 1.87458 A1 2.19985 -0.00000 0.00000 -0.00003 -0.00003 2.19982 A2 1.88348 0.00000 0.00000 0.00007 0.00007 1.88354 A3 2.19985 -0.00000 0.00000 -0.00003 -0.00003 2.19982 A4 1.86858 -0.00005 0.00000 -0.00025 -0.00025 1.86833 A5 1.86858 -0.00005 0.00000 -0.00025 -0.00025 1.86833 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.123766D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1799 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.316 -DE/DX = 0.0 ! ! R4 R(2,3) 0.992 -DE/DX = 0.0 ! ! R5 R(5,6) 0.992 -DE/DX = 0.0 ! ! A1 A(2,1,4) 126.0423 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9153 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.0423 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.0618 -DE/DX = 0.0 ! ! A5 A(1,5,6) 107.0618 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D4 D(4,1,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.275286D+00 0.699708D+00 0.233397D+01 x 0.225535D+00 0.573252D+00 0.191216D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.157850D+00 -0.401215D+00 -0.133831D+01 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 0.189882D+02 0.281376D+01 0.313073D+01 aniso 0.158766D+02 0.235267D+01 0.261770D+01 xx 0.238987D+02 0.354141D+01 0.394036D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.846937D+01 0.125503D+01 0.139641D+01 zx 0.957420D+00 0.141875D+00 0.157857D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.245965D+02 0.364483D+01 0.405542D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 0.00000001 0.00882745 8 2.01078089 0.00000002 -1.45436213 1 3.50990310 0.00000002 -0.32895739 8 0.00000000 0.00000001 2.23849484 8 -2.01078089 0.00000000 -1.45436213 1 -3.50990310 -0.00000001 -0.32895739 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.275286D+00 0.699708D+00 0.233397D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.275286D+00 0.699708D+00 0.233397D+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 0.189882D+02 0.281376D+01 0.313073D+01 aniso 0.158766D+02 0.235267D+01 0.261770D+01 xx 0.252666D+02 0.374412D+01 0.416590D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.846937D+01 0.125503D+01 0.139641D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.232286D+02 0.344212D+01 0.382987D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\H2N1O3(1+)\BESSELMAN\24-Dec- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\H2O3N(+1) O-protonated nitric acid C2v\\1,1\N,0.0038270619,-0. 0000000042,-0.0026785304\O,-0.0203904549,0.0000000014,1.3130553664\H,0 .9223998325,-0.0000000029,1.6215024401\O,0.9704789078,-0.0000000127,-0 .679230566\O,-1.2406602733,0.0000000014,-0.430455865\H,-1.2076327502,- 0.0000000029,-1.4218701608\\Version=ES64L-G16RevC.01\State=1-A1\HF=-28 1.145251\RMSD=4.560e-10\RMSF=6.353e-05\ZeroPoint=0.0388078\Thermal=0.0 424887\ETot=-281.1027623\HTot=-281.1018181\GTot=-281.131662\Dipole=0.2 255347,0.,-0.15785\DipoleDeriv=1.7986021,0.,0.0764343,0.,0.4613652,0., 0.0764343,0.,1.854315,-0.214903,0.,-0.2746651,0.,-0.1467676,0.,-0.1175 26,0.,-0.9277222,0.3945355,0.,0.2191479,0.,0.4282543,0.,0.1342726,0.,0 .4607061,-0.5995113,0.,0.165829,0.,-0.0243386,0.,0.165829,0.,-0.478638 6,-0.7179692,0.,-0.3008683,0.,-0.1467676,0.,-0.4580075,0.,-0.424656,0. 3392459,0.,0.1141223,0.,0.4282543,0.,0.1989976,0.,0.5159957\Polar=23.8 986511,0.,8.469365,0.9574196,0.,24.5965137\Quadrupole=-0.4890159,-2.96 70649,3.4560809,0.,5.4124021,0.\PG=C02V [C2(N1O1),SGV(H2O2)]\NImag=0\\ 0.96918578,0.,0.22869745,-0.14317209,0.,0.86482772,-0.15991877,0.,-0.0 2697314,0.58502058,0.,-0.06651813,0.,0.,0.03487751,0.01085933,0.,-0.28 286572,0.10777946,0.,0.46962913,0.00912784,0.,-0.00516587,-0.41254727, 0.,-0.12612684,0.40302790,0.,-0.00365210,0.,0.,-0.01085185,0.,0.,0.011 20633,-0.06761406,0.,-0.03513314,-0.05603868,0.,-0.07068002,0.11834705 ,0.,0.10894044,-0.54859983,0.,0.27543683,0.00874232,0.,0.04454272,-0.0 0402779,0.,0.00336858,0.63397972,0.,-0.08835699,0.,0.,0.02876761,0.,0. ,-0.00296980,0.,0.,0.03676137,0.27543683,0.,-0.34783408,0.06154030,0., -0.06557388,0.00744059,0.,0.00548792,-0.35777593,0.,0.37319705,-0.2632 6608,0.,-0.02680557,-0.01128640,0.,-0.03636691,0.00389004,0.,0.0043782 7,-0.09098912,0.,0.00819563,0.41380960,0.,-0.06651813,0.,0.,0.01072551 ,0.,0.,0.00299934,0.,0.,0.02876761,0.,0.,0.03487751,-0.06463804,0.,-0. 17951841,-0.08753559,0.,-0.05644263,0.00629369,0.,-0.00796738,0.025193 20,0.,0.03415755,0.04538166,0.,0.64084011,-0.00652893,0.,-0.07332017,- 0.01001046,0.,-0.00068777,0.00052928,0.,-0.00244116,0.00089470,0.,0.00 516258,-0.05215805,0.,0.07530507,0.06727345,0.,-0.00365210,0.,0.,0.002 99934,0.,0.,0.00326808,0.,0.,-0.00296980,0.,0.,-0.01085185,0.,0.,0.011 20633,-0.01087197,0.,-0.01947637,0.00122765,0.,0.00593312,-0.00078862, 0.,-0.00064781,0.00923459,0.,0.00056543,0.00521691,0.,-0.43106925,-0.0 0401856,0.,0.44469488\\0.00010104,0.,-0.00007072,0.00003984,0.,-0.0000 6798,-0.00002111,0.,0.00002094,-0.00017038,0.,0.00011925,0.00007752,0. ,-0.00001415,-0.00002691,0.,0.00001266\\\@ The archive entry for this job was punched. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 58.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:33:07 2020.