Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556268/Gau-13773.inp" -scrdir="/scratch/webmo-13362/556268/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13774. 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. -------------------------------------------- #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 Cs ------------------------------------- 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 1.33539 B2 0.99256 B3 1.1709 B4 1.31386 B5 0.99172 A1 107.43629 A2 125.77532 A3 112.0973 A4 109.04419 D1 0. D2 180. D3 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 estimate D2E/DX2 ! ! R2 R(1,4) 1.1709 estimate D2E/DX2 ! ! R3 R(1,5) 1.3139 estimate D2E/DX2 ! ! R4 R(2,3) 0.9926 estimate D2E/DX2 ! ! R5 R(5,6) 0.9917 estimate D2E/DX2 ! ! A1 A(2,1,4) 125.7753 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.0973 estimate D2E/DX2 ! ! A3 A(4,1,5) 122.1274 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.4363 estimate D2E/DX2 ! ! A5 A(1,5,6) 109.0442 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) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,5,6) 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= 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 1.335388 3 1 0 0.946954 0.000000 1.632804 4 8 0 0.949969 0.000000 -0.684518 5 8 0 -1.217350 0.000000 -0.494248 6 1 0 -1.869825 0.000000 0.252607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.335388 0.000000 3 H 1.887530 0.992561 0.000000 4 O 1.170899 2.232142 2.317323 0.000000 5 O 1.313857 2.197614 3.034560 2.175655 0.000000 6 H 1.886811 2.160709 3.136748 2.971438 0.991724 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(H2NO3)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.132867 0.000000 2 8 0 -0.932544 -0.822969 -0.000000 3 1 0 -1.818044 -0.374563 -0.000000 4 8 0 -0.201942 1.286221 0.000000 5 8 0 1.216496 -0.363478 0.000000 6 1 0 1.161969 -1.353702 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1531946 11.7719739 5.9797736 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.4390767431 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 2.95D-03 NBF= 48 16 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 48 16 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=12839568. 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) = -281.143009512 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.55488 -19.55263 -19.53664 -14.95291 -1.60663 Alpha occ. eigenvalues -- -1.42729 -1.39984 -1.04031 -0.96082 -0.88025 Alpha occ. eigenvalues -- -0.86059 -0.77057 -0.72933 -0.66705 -0.65483 Alpha occ. eigenvalues -- -0.63973 Alpha virt. eigenvalues -- -0.37589 -0.22867 -0.19073 -0.16355 -0.08484 Alpha virt. eigenvalues -- 0.06405 0.33717 0.35745 0.38383 0.40854 Alpha virt. eigenvalues -- 0.46879 0.49253 0.55017 0.60466 0.60960 Alpha virt. eigenvalues -- 0.61850 0.65958 0.71834 0.72853 0.78010 Alpha virt. eigenvalues -- 0.90654 0.99791 1.04757 1.10111 1.15026 Alpha virt. eigenvalues -- 1.22047 1.40193 1.42328 1.47626 1.47759 Alpha virt. eigenvalues -- 1.59653 1.65426 1.66371 1.74981 1.83248 Alpha virt. eigenvalues -- 2.10438 2.17048 2.18632 2.35387 2.40656 Alpha virt. eigenvalues -- 2.41609 2.57669 2.60971 2.75203 3.12798 Alpha virt. eigenvalues -- 3.46423 3.56873 3.61650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.455473 0.218346 -0.006335 0.353546 0.226659 -0.008526 2 O 0.218346 8.080370 0.222745 -0.083858 -0.086704 0.004251 3 H -0.006335 0.222745 0.253787 0.005294 0.004323 -0.000198 4 O 0.353546 -0.083858 0.005294 7.951792 -0.088298 0.003918 5 O 0.226659 -0.086704 0.004323 -0.088298 8.027867 0.221640 6 H -0.008526 0.004251 -0.000198 0.003918 0.221640 0.257108 Mulliken charges: 1 1 N 0.760837 2 O -0.355149 3 H 0.520385 4 O -0.142394 5 O -0.305486 6 H 0.521807 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.760837 2 O 0.165236 4 O -0.142394 5 O 0.216321 Electronic spatial extent (au): = 198.8321 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4967 Y= -2.4141 Z= -0.0000 Tot= 2.8404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8276 YY= -16.7027 ZZ= -19.9556 XY= -2.5793 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3343 YY= -0.5407 ZZ= -3.7936 XY= -2.5793 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5621 YYY= -5.9679 ZZZ= 0.0000 XYY= 5.2408 XXY= -6.7877 XXZ= -0.0000 XZZ= -0.2259 YZZ= 0.3432 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.5086 YYYY= -81.3112 ZZZZ= -13.3693 XXXY= -0.2206 XXXZ= -0.0000 YYYX= -8.3426 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -24.1282 XXZZ= -18.6094 YYZZ= -17.2717 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.3099 N-N= 1.354390767431D+02 E-N=-9.223045385609D+02 KE= 2.787372680497D+02 Symmetry A' KE= 2.647738251375D+02 Symmetry A" KE= 1.396344291218D+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 0.000190099 0.000000000 -0.000192491 2 8 0.000048079 -0.000000000 -0.000108372 3 1 -0.000059774 -0.000000000 -0.000025664 4 8 -0.000261267 -0.000000000 0.000241453 5 8 0.000038908 0.000000000 0.000141247 6 1 0.000043954 0.000000000 -0.000056172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261267 RMS 0.000116569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353138 RMS 0.000110602 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58251 R2 0.00000 1.20918 R3 0.00000 0.00000 0.63487 R4 0.00000 0.00000 0.00000 0.49020 R5 0.00000 0.00000 0.00000 0.00000 0.49173 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 0.02149 D2 0.00000 0.02149 D3 0.00000 0.00000 0.02434 D4 0.00000 0.00000 0.00000 0.02434 ITU= 0 Eigenvalues --- 0.02149 0.02286 0.02434 0.16000 0.16000 Eigenvalues --- 0.25000 0.25000 0.49020 0.49173 0.58251 Eigenvalues --- 0.63487 1.20918 RFO step: Lambda=-2.01886857D-07 EMin= 2.14949948D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021608 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52352 -0.00013 0.00000 -0.00023 -0.00023 2.52329 R2 2.21268 -0.00035 0.00000 -0.00029 -0.00029 2.21239 R3 2.48283 -0.00011 0.00000 -0.00017 -0.00017 2.48266 R4 1.87567 -0.00006 0.00000 -0.00013 -0.00013 1.87554 R5 1.87409 -0.00007 0.00000 -0.00014 -0.00014 1.87394 A1 2.19519 -0.00003 0.00000 -0.00010 -0.00010 2.19509 A2 1.95647 -0.00004 0.00000 -0.00017 -0.00017 1.95630 A3 2.13152 0.00007 0.00000 0.00028 0.00028 2.13180 A4 1.87512 -0.00001 0.00000 -0.00008 -0.00008 1.87504 A5 1.90318 0.00001 0.00000 0.00004 0.00004 1.90322 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.009434D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.1709 -DE/DX = -0.0004 ! ! R3 R(1,5) 1.3139 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9926 -DE/DX = -0.0001 ! ! R5 R(5,6) 0.9917 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 125.7753 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.0973 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.1274 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.4363 -DE/DX = 0.0 ! ! A5 A(1,5,6) 109.0442 -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) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,5,6) 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 1.335388 3 1 0 0.946954 0.000000 1.632804 4 8 0 0.949969 0.000000 -0.684518 5 8 0 -1.217350 -0.000000 -0.494248 6 1 0 -1.869825 -0.000000 0.252607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.335388 0.000000 3 H 1.887530 0.992561 0.000000 4 O 1.170899 2.232142 2.317323 0.000000 5 O 1.313857 2.197614 3.034560 2.175655 0.000000 6 H 1.886811 2.160709 3.136748 2.971438 0.991724 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(H2NO3)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.132867 -0.000000 2 8 0 -0.932544 -0.822969 0.000000 3 1 0 -1.818044 -0.374563 0.000000 4 8 0 -0.201942 1.286221 -0.000000 5 8 0 1.216496 -0.363478 -0.000000 6 1 0 1.161969 -1.353702 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1531946 11.7719739 5.9797736 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 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=1.33538788 B2=0.99256097 B3=1.17089944 B4=1.31385737 B5=0.99172392 A1=107.4362888 A2=125.7753223 A3=112.0973 A4=109.0441858 D1=0. D2=180. D3=0. 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 Cs\\1,1\N,0.,0.,0.\O,0.,0.,1.335387877\H,0.94695352 11,0.,1.6328039158\O,0.9499690869,0.,-0.6845175197\O,-1.2173497661,0., -0.4942476567\H,-1.8698254625,0.,0.2526069457\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-281.1430095\RMSD=7.816e-09\RMSF=1.166e-04\Dipole=-0.2 417682,0.,1.0910525\Quadrupole=3.3720006,-2.8204554,-0.5515452,0.,1.76 44034,0.\PG=CS [SG(H2N1O3)]\\@ The archive entry for this job was punched. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 27.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:32:14 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-13362/556268/Gau-13774.chk" ------------------------------------- H2O3N(+1) O-protonated nitric acid Cs ------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. O,0,0.,0.,1.335387877 H,0,0.9469535211,0.,1.6328039158 O,0,0.9499690869,0.,-0.6845175197 O,0,-1.2173497661,0.,-0.4942476567 H,0,-1.8698254625,0.,0.2526069457 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1709 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3139 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.9926 calculate D2E/DX2 analytically ! ! R5 R(5,6) 0.9917 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.7753 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.0973 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.1274 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.4363 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 109.0442 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) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,5,6) 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 1.335388 3 1 0 0.946954 0.000000 1.632804 4 8 0 0.949969 0.000000 -0.684518 5 8 0 -1.217350 -0.000000 -0.494248 6 1 0 -1.869825 -0.000000 0.252607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.335388 0.000000 3 H 1.887530 0.992561 0.000000 4 O 1.170899 2.232142 2.317323 0.000000 5 O 1.313857 2.197614 3.034560 2.175655 0.000000 6 H 1.886811 2.160709 3.136748 2.971438 0.991724 6 6 H 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(H2NO3)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.132867 -0.000000 2 8 0 -0.932544 -0.822969 0.000000 3 1 0 -1.818044 -0.374563 0.000000 4 8 0 -0.201942 1.286221 -0.000000 5 8 0 1.216496 -0.363478 0.000000 6 1 0 1.161969 -1.353702 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1531946 11.7719739 5.9797736 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.4390767431 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 2.95D-03 NBF= 48 16 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 48 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/556268/Gau-13774.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=12839568. 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) = -281.143009512 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -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=12803080. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 3.66D-15 4.76D-09 XBig12= 3.16D+01 4.24D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.66D-15 4.76D-09 XBig12= 1.20D+01 8.48D-01. 18 vectors produced by pass 2 Test12= 3.66D-15 4.76D-09 XBig12= 6.54D-02 7.15D-02. 18 vectors produced by pass 3 Test12= 3.66D-15 4.76D-09 XBig12= 2.83D-04 4.69D-03. 18 vectors produced by pass 4 Test12= 3.66D-15 4.76D-09 XBig12= 3.98D-07 1.64D-04. 15 vectors produced by pass 5 Test12= 3.66D-15 4.76D-09 XBig12= 2.24D-10 3.24D-06. 3 vectors produced by pass 6 Test12= 3.66D-15 4.76D-09 XBig12= 1.65D-13 7.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 108 with 21 vectors. Isotropic polarizability for W= 0.000000 18.96 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.55488 -19.55263 -19.53664 -14.95290 -1.60663 Alpha occ. eigenvalues -- -1.42729 -1.39984 -1.04031 -0.96082 -0.88025 Alpha occ. eigenvalues -- -0.86059 -0.77057 -0.72933 -0.66705 -0.65483 Alpha occ. eigenvalues -- -0.63973 Alpha virt. eigenvalues -- -0.37589 -0.22867 -0.19073 -0.16355 -0.08484 Alpha virt. eigenvalues -- 0.06405 0.33717 0.35745 0.38383 0.40854 Alpha virt. eigenvalues -- 0.46879 0.49253 0.55017 0.60466 0.60960 Alpha virt. eigenvalues -- 0.61850 0.65958 0.71834 0.72853 0.78010 Alpha virt. eigenvalues -- 0.90654 0.99791 1.04757 1.10111 1.15026 Alpha virt. eigenvalues -- 1.22047 1.40193 1.42328 1.47625 1.47759 Alpha virt. eigenvalues -- 1.59653 1.65426 1.66371 1.74981 1.83248 Alpha virt. eigenvalues -- 2.10438 2.17048 2.18632 2.35387 2.40656 Alpha virt. eigenvalues -- 2.41609 2.57669 2.60971 2.75203 3.12798 Alpha virt. eigenvalues -- 3.46423 3.56873 3.61650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.455473 0.218346 -0.006335 0.353546 0.226659 -0.008526 2 O 0.218346 8.080370 0.222745 -0.083858 -0.086704 0.004251 3 H -0.006335 0.222745 0.253787 0.005294 0.004323 -0.000198 4 O 0.353546 -0.083858 0.005294 7.951793 -0.088298 0.003918 5 O 0.226659 -0.086704 0.004323 -0.088298 8.027867 0.221640 6 H -0.008526 0.004251 -0.000198 0.003918 0.221640 0.257108 Mulliken charges: 1 1 N 0.760837 2 O -0.355149 3 H 0.520385 4 O -0.142394 5 O -0.305486 6 H 0.521807 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.760837 2 O 0.165237 4 O -0.142394 5 O 0.216321 APT charges: 1 1 N 1.373735 2 O -0.482566 3 H 0.426947 4 O -0.325190 5 O -0.427342 6 H 0.434416 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.373735 2 O -0.055619 4 O -0.325190 5 O 0.007074 Electronic spatial extent (au): = 198.8321 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4967 Y= -2.4141 Z= -0.0000 Tot= 2.8405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8276 YY= -16.7027 ZZ= -19.9556 XY= -2.5793 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3343 YY= -0.5407 ZZ= -3.7936 XY= -2.5793 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5621 YYY= -5.9679 ZZZ= -0.0000 XYY= 5.2408 XXY= -6.7877 XXZ= -0.0000 XZZ= -0.2259 YZZ= 0.3432 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.5086 YYYY= -81.3112 ZZZZ= -13.3693 XXXY= -0.2206 XXXZ= 0.0000 YYYX= -8.3426 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.1282 XXZZ= -18.6094 YYZZ= -17.2717 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3099 N-N= 1.354390767431D+02 E-N=-9.223045387403D+02 KE= 2.787372683854D+02 Symmetry A' KE= 2.647738253973D+02 Symmetry A" KE= 1.396344298816D+01 Exact polarizability: 23.452 -1.470 24.956 -0.000 -0.000 8.487 Approx polarizability: 37.434 -3.526 50.856 -0.000 -0.000 11.771 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 0.0012 0.0019 10.4102 12.1007 14.5722 Low frequencies --- 482.1956 559.6207 564.9669 Diagonal vibrational polarizability: 10.2930213 4.9370003 41.6801531 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 A" A" A' Frequencies -- 482.1955 559.6206 564.9669 Red. masses -- 1.1241 1.1403 4.1111 Frc consts -- 0.1540 0.2104 0.7731 IR Inten -- 349.0595 14.3256 26.3656 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.03 0.00 -0.00 -0.03 -0.03 0.17 -0.00 2 8 0.00 -0.00 -0.07 -0.00 0.00 -0.04 0.26 -0.12 -0.00 3 1 -0.00 -0.00 0.54 0.00 0.00 0.85 0.02 -0.60 0.00 4 8 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.18 -0.00 5 8 -0.00 0.00 -0.05 0.00 0.00 0.07 -0.20 -0.17 0.00 6 1 -0.00 0.00 0.84 0.00 0.00 -0.51 -0.64 -0.14 -0.00 4 5 6 A' A" A' Frequencies -- 640.2593 738.7467 947.9665 Red. masses -- 7.8245 9.1405 10.5975 Frc consts -- 1.8898 2.9391 5.6110 IR Inten -- 2.0315 0.9873 39.4487 Atom AN X Y Z X Y Z X Y Z 1 7 -0.17 -0.03 -0.00 -0.00 0.00 0.70 0.05 0.26 -0.00 2 8 -0.15 -0.31 -0.00 -0.00 -0.00 -0.17 -0.36 -0.32 0.00 3 1 -0.27 -0.53 0.00 -0.00 -0.00 -0.05 -0.36 -0.31 -0.00 4 8 0.45 0.07 -0.00 0.00 0.00 -0.26 -0.10 0.31 0.00 5 8 -0.15 0.29 0.00 -0.00 0.00 -0.14 0.46 -0.18 -0.00 6 1 0.34 0.28 -0.00 0.00 0.00 -0.62 -0.31 -0.17 0.00 7 8 9 A' A' A' Frequencies -- 1168.8115 1378.3295 1484.5522 Red. masses -- 3.0345 1.3535 1.6322 Frc consts -- 2.4424 1.5150 2.1195 IR Inten -- 254.1645 172.4226 94.4820 Atom AN X Y Z X Y Z X Y Z 1 7 0.30 0.04 -0.00 -0.00 -0.02 -0.00 -0.18 -0.04 0.00 2 8 -0.08 -0.14 -0.00 0.01 -0.04 -0.00 0.06 -0.05 0.00 3 1 0.36 0.72 0.00 0.20 0.33 0.00 0.45 0.75 -0.00 4 8 -0.03 -0.02 -0.00 -0.03 0.11 0.00 0.03 0.03 0.00 5 8 -0.15 0.07 0.00 -0.06 -0.06 -0.00 0.07 0.01 0.00 6 1 -0.44 0.08 0.00 0.90 -0.12 0.00 -0.43 0.03 -0.00 10 11 12 A' A' A' Frequencies -- 1856.1041 3504.9072 3516.5022 Red. masses -- 7.0153 1.0672 1.0682 Frc consts -- 14.2397 7.7239 7.7829 IR Inten -- 230.6760 409.6970 179.2298 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 0.53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 0.01 -0.06 0.00 -0.05 0.02 0.00 -0.03 0.01 0.00 3 1 0.24 0.37 -0.00 0.75 -0.37 -0.00 0.49 -0.24 -0.00 4 8 0.06 -0.36 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 8 -0.01 -0.07 -0.00 0.00 0.03 -0.00 -0.00 -0.05 -0.00 6 1 0.60 -0.07 0.00 -0.03 -0.54 0.00 0.04 0.84 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 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 -- 148.499325 153.308291 301.807617 X 0.995140 -0.098468 0.000000 Y 0.098468 0.995140 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58326 0.56497 0.28698 Rotational constants (GHZ): 12.15319 11.77197 5.97977 Zero-point vibrational energy 100743.3 (Joules/Mol) 24.07822 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 693.77 805.17 812.86 921.19 1062.89 (Kelvin) 1363.91 1681.66 1983.11 2135.94 2670.52 5042.78 5059.46 Zero-point correction= 0.038371 (Hartree/Particle) Thermal correction to Energy= 0.042121 Thermal correction to Enthalpy= 0.043065 Thermal correction to Gibbs Free Energy= 0.012456 Sum of electronic and zero-point Energies= -281.104638 Sum of electronic and thermal Energies= -281.100889 Sum of electronic and thermal Enthalpies= -281.099945 Sum of electronic and thermal Free Energies= -281.130553 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.431 12.059 64.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.388 Rotational 0.889 2.981 23.445 Vibrational 24.654 6.097 2.589 Vibration 1 0.838 1.290 0.704 Vibration 2 0.915 1.119 0.525 Vibration 3 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.186444D-05 -5.729451 -13.192548 Total V=0 0.831783D+12 11.920010 27.446838 Vib (Bot) 0.312201D-17 -17.505566 -40.308055 Vib (Bot) 1 0.346190D+00 -0.460686 -1.060768 Vib (Bot) 2 0.277830D+00 -0.556220 -1.280745 Vib (Bot) 3 0.273767D+00 -0.562618 -1.295477 Vib (V=0) 0.139282D+01 0.143895 0.331331 Vib (V=0) 1 0.110815D+01 0.044599 0.102693 Vib (V=0) 2 0.107200D+01 0.030197 0.069531 Vib (V=0) 3 0.107004D+01 0.029401 0.067698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201261D+08 7.303759 16.817527 Rotational 0.296726D+05 4.472356 10.297980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000189959 0.000000000 -0.000192340 2 8 0.000048090 0.000000000 -0.000108474 3 1 -0.000059761 -0.000000000 -0.000025663 4 8 -0.000261222 -0.000000000 0.000241413 5 8 0.000038963 0.000000000 0.000141261 6 1 0.000043971 0.000000000 -0.000056196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261222 RMS 0.000116540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000353078 RMS 0.000110600 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 0.37950 R2 0.07569 0.93165 R3 0.04994 0.07866 0.43530 R4 0.00631 -0.00701 -0.00579 0.44208 R5 -0.00626 -0.00735 0.00279 0.00098 0.44310 A1 0.00028 0.03061 -0.05105 -0.00700 0.00611 A2 0.04759 -0.05882 0.01803 0.00261 -0.00842 A3 -0.04787 0.02821 0.03302 0.00438 0.00231 A4 0.06246 0.00463 0.00609 0.01316 -0.00141 A5 0.00685 0.00937 0.07151 0.00106 0.01107 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 0.20845 A2 -0.10979 0.21914 A3 -0.09867 -0.10935 0.20802 A4 -0.02806 0.03583 -0.00777 0.22804 A5 -0.01116 -0.01645 0.02761 0.00296 0.23152 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 0.03275 D2 -0.02196 0.04303 D3 0.02252 -0.02898 0.02912 D4 -0.02989 0.03328 -0.02022 0.04030 ITU= 0 Eigenvalues --- 0.01240 0.01688 0.11591 0.19057 0.20296 Eigenvalues --- 0.26351 0.29584 0.42086 0.44386 0.45074 Eigenvalues --- 0.49623 0.96223 Angle between quadratic step and forces= 25.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019226 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52352 -0.00013 0.00000 -0.00022 -0.00022 2.52330 R2 2.21268 -0.00035 0.00000 -0.00036 -0.00036 2.21232 R3 2.48283 -0.00011 0.00000 -0.00019 -0.00019 2.48264 R4 1.87567 -0.00006 0.00000 -0.00016 -0.00016 1.87551 R5 1.87409 -0.00007 0.00000 -0.00017 -0.00017 1.87391 A1 2.19519 -0.00003 0.00000 -0.00008 -0.00008 2.19511 A2 1.95647 -0.00004 0.00000 -0.00016 -0.00016 1.95631 A3 2.13152 0.00007 0.00000 0.00024 0.00024 2.13176 A4 1.87512 -0.00001 0.00000 0.00005 0.00005 1.87516 A5 1.90318 0.00001 0.00000 0.00008 0.00008 1.90326 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.129319D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.1709 -DE/DX = -0.0004 ! ! R3 R(1,5) 1.3139 -DE/DX = -0.0001 ! ! R4 R(2,3) 0.9926 -DE/DX = -0.0001 ! ! R5 R(5,6) 0.9917 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 125.7753 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.0973 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.1274 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.4363 -DE/DX = 0.0 ! ! A5 A(1,5,6) 109.0442 -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) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,5,6) 180.0 -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 0.111752D+01 0.284045D+01 0.947472D+01 x -0.241769D+00 -0.614516D+00 -0.204980D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.109105D+01 0.277318D+01 0.925033D+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 0.189647D+02 0.281028D+01 0.312686D+01 aniso 0.159753D+02 0.236730D+01 0.263397D+01 xx 0.256547D+02 0.380163D+01 0.422989D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.848654D+01 0.125758D+01 0.139924D+01 zx -0.787886D+00 -0.116753D+00 -0.129905D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.227529D+02 0.337164D+01 0.375145D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00000000 0.00000000 0.00000000 8 0.54594926 0.00000000 2.46375308 1 2.41464506 0.00000000 2.62533244 8 1.47281361 0.00000000 -1.65129331 8 -2.44804033 -0.00000000 -0.41418152 1 -3.34650161 -0.00000000 1.23049714 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111752D+01 0.284045D+01 0.947472D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111752D+01 0.284045D+01 0.947472D+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 0.189647D+02 0.281028D+01 0.312686D+01 aniso 0.159753D+02 0.236730D+01 0.263397D+01 xx 0.251860D+02 0.373219D+01 0.415262D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.848654D+01 0.125758D+01 0.139924D+01 zx -0.132704D+01 -0.196648D+00 -0.218800D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.232216D+02 0.344109D+01 0.382872D+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 Cs\\1,1\N,0.,0.,0.\O,0.,0., 1.335387877\H,0.9469535211,0.,1.6328039158\O,0.9499690869,0.,-0.684517 5197\O,-1.2173497661,0.,-0.4942476567\H,-1.8698254625,0.,0.2526069457\ \Version=ES64L-G16RevC.01\State=1-A'\HF=-281.1430095\RMSD=3.986e-09\RM SF=1.165e-04\ZeroPoint=0.0383711\Thermal=0.0421207\ETot=-281.1008888\H Tot=-281.0999446\GTot=-281.1305533\Dipole=-0.2417692,0.,1.0910532\Dipo leDeriv=1.8522958,0.,-0.0706562,0.,0.4759869,0.,0.1051215,0.,1.7929224 ,-0.3160079,0.,-0.2537936,0.,-0.1789607,0.,-0.1587853,0.,-0.9527286,0. 407529,0.,0.2078649,0.,0.4375638,0.,0.1228191,0.,0.4357487,-0.5432177, 0.,0.2306971,0.,-0.0126306,0.,0.1333093,0.,-0.4197218,-0.9758549,0.,-0 .074235,0.,-0.1581434,0.,-0.0783165,0.,-0.1480286,0.5752556,0.,-0.0398 773,0.,0.4361841,0.,-0.1241481,0.,0.291808\Polar=25.6546995,0.,8.48654 28,-0.7878863,0.,22.7529458\Quadrupole=3.3720001,-2.8204548,-0.5515453 ,0.,1.7644044,0.\PG=CS [SG(H2N1O3)]\NImag=0\\1.02732102,0.,0.22149463, -0.21790383,0.,0.78958503,-0.16941553,0.,-0.03350443,0.58148912,0.,-0. 06127617,0.,0.,0.03136824,0.00779068,0.,-0.23510926,0.09950290,0.,0.41 491668,0.00925800,0.,-0.00905022,-0.41406686,0.,-0.11755359,0.40419375 ,0.,-0.00358323,0.,0.,-0.01047561,0.,0.,0.00998034,-0.06711969,0.,-0.0 3063348,-0.05205048,0.,-0.06907254,0.11359573,0.,0.10273415,-0.5568251 9,0.,0.30315780,0.01107710,0.,0.04484863,-0.00401476,0.,0.00383409,0.6 5513686,0.,-0.08912076,0.,0.,0.02743264,0.,0.,-0.00234558,0.,0.,0.0395 7883,0.31198195,0.,-0.37202203,0.06014374,0.,-0.06678955,0.00713670,0. ,0.00488700,-0.38268292,0.,0.40204361,-0.26112404,0.,-0.08193672,-0.01 458386,0.,-0.03640479,0.00560521,0.,0.00219304,-0.10278563,0.,0.008844 99,0.56067313,0.,-0.05868112,0.,0.,0.01233636,0.,0.,0.00739381,0.,0.,0 .01609311,0.,0.,0.03130567,-0.01720931,0.,-0.18114001,-0.06897732,0.,- 0.03778902,0.00518983,0.,-0.00695562,0.04235082,0.,0.03276312,-0.11383 587,0.,0.48843704,-0.04921426,0.,0.03923740,0.00550002,0.,0.00181617,- 0.00097534,0.,-0.00045269,-0.00258838,0.,-0.00542446,-0.18778481,0.,0. 15248185,0.23506277,0.,-0.00883336,0.,0.,0.00061454,0.,0.,-0.00096973, 0.,0.,0.00836176,0.,0.,-0.00844783,0.,0.,0.00927462,-0.01753981,0.,0.0 2931976,-0.00511441,0.,-0.00615631,0.00068155,0.,-0.00095952,-0.011508 42,0.,-0.00088215,0.22113935,0.,-0.29531551,-0.18765826,0.,0.27399373\ \-0.00018996,0.,0.00019234,-0.00004809,0.,0.00010847,0.00005976,0.,0.0 0002566,0.00026122,0.,-0.00024141,-0.00003896,0.,-0.00014126,-0.000043 97,0.,0.00005620\\\@ The archive entry for this job was punched. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:32:20 2020.