Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556275/Gau-20957.inp" -scrdir="/scratch/webmo-13362/556275/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20958. 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) OH-protonated nitric acid Cs -------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N O 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 Variables: B1 2.19246 B2 0.97401 B3 0.97401 B4 1.13627 B5 1.13627 A1 121.96175 A2 121.96175 A3 97.97047 A4 97.97047 D1 140.78604 D2 -161.23872 D3 20.45268 Add virtual bond connecting atoms O2 and N1 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1925 estimate D2E/DX2 ! ! R2 R(1,5) 1.1363 estimate D2E/DX2 ! ! R3 R(1,6) 1.1363 estimate D2E/DX2 ! ! R4 R(2,3) 0.974 estimate D2E/DX2 ! ! R5 R(2,4) 0.974 estimate D2E/DX2 ! ! A1 A(2,1,5) 97.9705 estimate D2E/DX2 ! ! A2 A(2,1,6) 97.9705 estimate D2E/DX2 ! ! A3 A(5,1,6) 163.9702 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9618 estimate D2E/DX2 ! ! A5 A(1,2,4) 121.9618 estimate D2E/DX2 ! ! A6 A(3,2,4) 106.1092 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -161.2387 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -20.4527 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 20.4527 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 161.2387 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= 25 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 2.192463 3 1 0 0.826355 0.000000 2.708060 4 1 0 -0.640252 0.522436 2.708060 5 8 0 -1.065498 0.361922 -0.157558 6 8 0 1.054352 -0.393214 -0.157558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.192463 0.000000 3 H 2.831334 0.974014 0.000000 4 H 2.831334 0.974014 1.556880 0.000000 5 O 1.136265 2.605546 3.452805 2.901441 0.000000 6 O 1.136265 2.605546 2.901441 3.452805 2.250332 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004376 0.619286 -0.000000 2 8 0 0.019871 -1.573122 0.000000 3 1 0 -0.253775 -2.090666 0.778440 4 1 0 -0.253775 -2.090666 -0.778440 5 8 0 0.019871 0.776957 -1.125166 6 8 0 0.019871 0.776957 1.125166 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0760040 6.9277132 4.4121922 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 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 123.7423107497 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= 1.16D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 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=12839364. 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. EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -281.158747252 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0090 ********************************************************************** 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 -- -19.62121 -19.62120 -19.39168 -14.97111 -1.65280 Alpha occ. eigenvalues -- -1.54027 -1.24119 -0.96201 -0.92063 -0.92052 Alpha occ. eigenvalues -- -0.88903 -0.76235 -0.70575 -0.70202 -0.62843 Alpha occ. eigenvalues -- -0.54225 Alpha virt. eigenvalues -- -0.38171 -0.36953 -0.17798 -0.12693 -0.05095 Alpha virt. eigenvalues -- 0.21837 0.29628 0.31420 0.33148 0.42245 Alpha virt. eigenvalues -- 0.48007 0.51204 0.58512 0.63931 0.65960 Alpha virt. eigenvalues -- 0.67827 0.68561 0.70111 0.72823 0.79731 Alpha virt. eigenvalues -- 0.94180 0.97676 1.06593 1.09012 1.15398 Alpha virt. eigenvalues -- 1.15834 1.17428 1.40675 1.41472 1.47105 Alpha virt. eigenvalues -- 1.51068 1.60912 1.69486 1.80427 1.85194 Alpha virt. eigenvalues -- 1.88791 1.90224 2.05979 2.32993 2.47504 Alpha virt. eigenvalues -- 2.57964 2.58203 2.63239 2.70993 3.33093 Alpha virt. eigenvalues -- 3.47950 3.69397 4.17122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.221544 0.058226 -0.001540 -0.001540 0.334684 0.334684 2 O 0.058226 8.264680 0.253524 0.253524 -0.027071 -0.027071 3 H -0.001540 0.253524 0.299919 -0.015909 0.000602 0.001176 4 H -0.001540 0.253524 -0.015909 0.299919 0.001176 0.000602 5 O 0.334684 -0.027071 0.000602 0.001176 7.866155 -0.074253 6 O 0.334684 -0.027071 0.001176 0.000602 -0.074253 7.866155 Mulliken charges: 1 1 N 1.053941 2 O -0.775813 3 H 0.462228 4 H 0.462228 5 O -0.101292 6 O -0.101292 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.053941 2 O 0.148643 5 O -0.101292 6 O -0.101292 Electronic spatial extent (au): = 255.1721 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0371 Y= -0.6721 Z= 0.0000 Tot= 1.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6105 YY= -7.8183 ZZ= -15.6389 XY= 2.4884 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2546 YY= 6.5376 ZZ= -1.2830 XY= 2.4884 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4313 YYY= -21.1432 ZZZ= -0.0000 XYY= -5.3559 XXY= 1.1175 XXZ= -0.0000 XZZ= -0.7199 YZZ= -3.8983 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.5188 YYYY= -97.7290 ZZZZ= -79.3216 XXXY= -0.8016 XXXZ= -0.0000 YYYX= 10.1609 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -28.4302 XXZZ= -16.3296 YYZZ= -27.2308 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2008 N-N= 1.237423107497D+02 E-N=-8.992113391696D+02 KE= 2.786581619985D+02 Symmetry A' KE= 1.947255848944D+02 Symmetry A" KE= 8.393257710404D+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 0.000000962 0.000002700 -0.000006737 2 8 -0.000002719 -0.000007634 0.000000576 3 1 -0.000002133 0.000004380 -0.000000111 4 1 0.000004421 0.000002045 -0.000000111 5 8 0.000016586 -0.000006748 0.000003192 6 8 -0.000017117 0.000005257 0.000003192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017117 RMS 0.000006785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018145 RMS 0.000006866 Search for a local minimum. Step number 1 out of a maximum of 25 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 0.06063 R2 0.00000 1.44675 R3 0.00000 0.00000 1.44675 R4 0.00000 0.00000 0.00000 0.52565 R5 0.00000 0.00000 0.00000 0.00000 0.52565 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 A6 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 A6 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 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00321 0.01590 0.06063 0.16000 Eigenvalues --- 0.16000 0.25000 0.25000 0.52565 0.52565 Eigenvalues --- 1.44675 1.44675 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013915 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.44D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14315 0.00000 0.00000 0.00001 0.00001 4.14316 R2 2.14723 -0.00002 0.00000 -0.00001 -0.00001 2.14722 R3 2.14723 -0.00002 0.00000 -0.00001 -0.00001 2.14722 R4 1.84062 -0.00000 0.00000 -0.00000 -0.00000 1.84062 R5 1.84062 -0.00000 0.00000 -0.00000 -0.00000 1.84062 A1 1.70991 -0.00000 0.00000 -0.00002 -0.00002 1.70988 A2 1.70991 -0.00000 0.00000 -0.00002 -0.00002 1.70988 A3 2.86182 0.00000 0.00000 -0.00002 -0.00002 2.86180 A4 2.12863 -0.00000 0.00000 -0.00005 -0.00005 2.12858 A5 2.12863 -0.00000 0.00000 -0.00005 -0.00005 2.12858 A6 1.85195 -0.00000 0.00000 -0.00008 -0.00008 1.85188 D1 -2.81415 0.00000 0.00000 -0.00015 -0.00015 -2.81429 D2 -0.35697 -0.00000 0.00000 -0.00049 -0.00049 -0.35745 D3 0.35697 0.00000 0.00000 0.00049 0.00049 0.35745 D4 2.81415 -0.00000 0.00000 0.00015 0.00015 2.81429 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.909483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1925 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1363 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1363 -DE/DX = 0.0 ! ! R4 R(2,3) 0.974 -DE/DX = 0.0 ! ! R5 R(2,4) 0.974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.9705 -DE/DX = 0.0 ! ! A2 A(2,1,6) 97.9705 -DE/DX = 0.0 ! ! A3 A(5,1,6) 163.9702 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9618 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.9618 -DE/DX = 0.0 ! ! A6 A(3,2,4) 106.1092 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -161.2387 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -20.4527 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 20.4527 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 161.2387 -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 2.192463 3 1 0 0.826355 -0.000000 2.708060 4 1 0 -0.640252 0.522436 2.708060 5 8 0 -1.065498 0.361922 -0.157558 6 8 0 1.054352 -0.393214 -0.157558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.192463 0.000000 3 H 2.831334 0.974014 0.000000 4 H 2.831334 0.974014 1.556880 0.000000 5 O 1.136265 2.605546 3.452805 2.901441 0.000000 6 O 1.136265 2.605546 2.901441 3.452805 2.250332 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004376 0.619286 0.000000 2 8 0 0.019871 -1.573122 -0.000000 3 1 0 -0.253775 -2.090666 0.778440 4 1 0 -0.253775 -2.090666 -0.778440 5 8 0 0.019871 0.776957 -1.125166 6 8 0 0.019871 0.776957 1.125166 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0760040 6.9277132 4.4121922 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 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 Variables: B1=2.19246275 B2=0.97401374 B3=0.97401374 B4=1.13626527 B5=1.13626527 A1=121.9617512 A2=121.9617512 A3=97.97046693 A4=97.97046693 D1=140.78604308 D2=-161.2387215 D3=20.45267842 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) OH-pro tonated nitric acid Cs\\1,1\N,0.,0.,0.\O,0.,0.,2.192462755\H,0.8263548 744,0.,2.7080598646\H,-0.6402519122,0.5224364722,2.7080598646\O,-1.065 4984362,0.3619219059,-0.157557553\O,1.0543516374,-0.3932136929,-0.1575 57553\\Version=ES64L-G16RevC.01\State=1-A'\HF=-281.1587473\RMSD=3.455e -09\RMSF=6.785e-06\Dipole=0.1375486,0.3861325,0.2615304\Quadrupole=-1. 2833808,-3.5505796,4.8339604,-0.925001,0.6415467,1.8009784\PG=CS [SG(N 1O1),X(H2O2)]\\@ The archive entry for this job was punched. Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 27.0 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 06:55:16 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-13362/556275/Gau-20958.chk" -------------------------------------- H2O3N(+1) OH-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.,2.192462755 H,0,0.8263548744,0.,2.7080598646 H,0,-0.6402519122,0.5224364722,2.7080598646 O,0,-1.0654984362,0.3619219059,-0.157557553 O,0,1.0543516374,-0.3932136929,-0.157557553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1925 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1363 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1363 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.974 calculate D2E/DX2 analytically ! ! R5 R(2,4) 0.974 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 97.9705 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 97.9705 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 163.9702 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9618 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.9618 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 106.1092 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -161.2387 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -20.4527 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 20.4527 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 161.2387 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 2.192463 3 1 0 0.826355 0.000000 2.708060 4 1 0 -0.640252 0.522436 2.708060 5 8 0 -1.065498 0.361922 -0.157558 6 8 0 1.054352 -0.393214 -0.157558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.192463 0.000000 3 H 2.831334 0.974014 0.000000 4 H 2.831334 0.974014 1.556880 0.000000 5 O 1.136265 2.605546 3.452805 2.901441 0.000000 6 O 1.136265 2.605546 2.901441 3.452805 2.250332 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004376 0.619286 0.000000 2 8 0 0.019871 -1.573122 -0.000000 3 1 0 -0.253775 -2.090666 0.778440 4 1 0 -0.253775 -2.090666 -0.778440 5 8 0 0.019871 0.776957 -1.125166 6 8 0 0.019871 0.776957 1.125166 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0760040 6.9277132 4.4121922 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 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 123.7423107497 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= 1.16D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556275/Gau-20958.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=12839364. 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) = -281.158747252 A.U. after 1 cycles NFock= 1 Conv=0.48D-09 -V/T= 2.0090 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 **** Warning!!: The largest alpha MO coefficient is 0.12928642D+02 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=12802869. 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= 4.52D+01 4.48D+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= 3.28D+01 1.95D+00. 15 vectors produced by pass 2 Test12= 5.12D-15 6.67D-09 XBig12= 1.72D-01 1.05D-01. 15 vectors produced by pass 3 Test12= 5.12D-15 6.67D-09 XBig12= 6.23D-04 6.86D-03. 15 vectors produced by pass 4 Test12= 5.12D-15 6.67D-09 XBig12= 1.40D-06 4.91D-04. 14 vectors produced by pass 5 Test12= 5.12D-15 6.67D-09 XBig12= 1.68D-09 2.00D-05. 4 vectors produced by pass 6 Test12= 5.12D-15 6.67D-09 XBig12= 3.77D-12 8.15D-07. 1 vectors produced by pass 7 Test12= 5.12D-15 6.67D-09 XBig12= 3.83D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 94 with 15 vectors. Isotropic polarizability for W= 0.000000 20.90 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 -- -19.62121 -19.62120 -19.39168 -14.97111 -1.65280 Alpha occ. eigenvalues -- -1.54027 -1.24119 -0.96201 -0.92063 -0.92052 Alpha occ. eigenvalues -- -0.88903 -0.76235 -0.70575 -0.70202 -0.62843 Alpha occ. eigenvalues -- -0.54225 Alpha virt. eigenvalues -- -0.38171 -0.36953 -0.17798 -0.12693 -0.05095 Alpha virt. eigenvalues -- 0.21837 0.29628 0.31420 0.33148 0.42245 Alpha virt. eigenvalues -- 0.48007 0.51204 0.58512 0.63931 0.65960 Alpha virt. eigenvalues -- 0.67827 0.68561 0.70111 0.72823 0.79731 Alpha virt. eigenvalues -- 0.94180 0.97676 1.06593 1.09012 1.15398 Alpha virt. eigenvalues -- 1.15834 1.17428 1.40675 1.41472 1.47105 Alpha virt. eigenvalues -- 1.51068 1.60912 1.69486 1.80427 1.85194 Alpha virt. eigenvalues -- 1.88791 1.90224 2.05979 2.32993 2.47504 Alpha virt. eigenvalues -- 2.57964 2.58203 2.63239 2.70993 3.33093 Alpha virt. eigenvalues -- 3.47950 3.69397 4.17122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.221544 0.058226 -0.001540 -0.001540 0.334684 0.334684 2 O 0.058226 8.264680 0.253524 0.253524 -0.027071 -0.027071 3 H -0.001540 0.253524 0.299919 -0.015909 0.000602 0.001176 4 H -0.001540 0.253524 -0.015909 0.299919 0.001176 0.000602 5 O 0.334684 -0.027071 0.000602 0.001176 7.866155 -0.074253 6 O 0.334684 -0.027071 0.001176 0.000602 -0.074253 7.866155 Mulliken charges: 1 1 N 1.053941 2 O -0.775813 3 H 0.462228 4 H 0.462228 5 O -0.101292 6 O -0.101292 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.053941 2 O 0.148643 5 O -0.101292 6 O -0.101292 APT charges: 1 1 N 1.565197 2 O -0.611491 3 H 0.319147 4 H 0.319147 5 O -0.296000 6 O -0.296000 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.565197 2 O 0.026804 5 O -0.296000 6 O -0.296000 Electronic spatial extent (au): = 255.1721 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0371 Y= -0.6721 Z= 0.0000 Tot= 1.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6105 YY= -7.8183 ZZ= -15.6389 XY= 2.4884 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2546 YY= 6.5376 ZZ= -1.2830 XY= 2.4884 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4313 YYY= -21.1432 ZZZ= 0.0000 XYY= -5.3559 XXY= 1.1175 XXZ= 0.0000 XZZ= -0.7199 YZZ= -3.8983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.5188 YYYY= -97.7290 ZZZZ= -79.3216 XXXY= -0.8016 XXXZ= 0.0000 YYYX= 10.1609 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4302 XXZZ= -16.3296 YYZZ= -27.2308 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.2008 N-N= 1.237423107497D+02 E-N=-8.992113392574D+02 KE= 2.786581620534D+02 Symmetry A' KE= 1.947255849013D+02 Symmetry A" KE= 8.393257715204D+01 Exact polarizability: 9.014 1.284 26.411 0.000 0.000 27.279 Approx polarizability: 11.960 1.356 33.163 -0.000 -0.000 70.400 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5464 -0.0014 0.0014 0.0021 2.2383 2.6408 Low frequencies --- 94.0960 171.5920 254.6751 Diagonal vibrational polarizability: 135.2282542 88.7606306 82.0897596 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 -- 94.0958 171.5920 254.6751 Red. masses -- 1.1290 2.1600 3.3799 Frc consts -- 0.0059 0.0375 0.1292 IR Inten -- 24.3824 175.5872 8.4585 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.02 0.22 0.00 0.00 0.00 -0.10 2 8 -0.00 -0.00 -0.06 -0.08 -0.16 -0.00 -0.00 -0.00 0.15 3 1 0.69 -0.04 0.16 0.49 -0.47 -0.01 0.23 0.37 0.48 4 1 -0.69 0.04 0.16 0.49 -0.47 0.01 -0.23 -0.37 0.48 5 8 0.03 -0.03 0.01 0.00 0.01 -0.01 0.02 0.24 -0.06 6 8 -0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.24 -0.06 4 5 6 A' A" A' Frequencies -- 311.5493 538.1878 567.5747 Red. masses -- 2.7387 1.2648 4.4171 Frc consts -- 0.1566 0.2158 0.8384 IR Inten -- 144.0223 27.9484 254.6673 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.03 0.00 0.00 0.00 0.02 0.04 0.37 -0.00 2 8 -0.10 0.27 -0.00 0.00 0.00 -0.11 0.09 0.06 0.00 3 1 0.66 -0.09 0.02 -0.13 0.64 0.26 -0.53 0.30 -0.06 4 1 0.66 -0.09 -0.02 0.13 -0.64 0.26 -0.53 0.30 0.06 5 8 0.00 -0.12 -0.00 -0.00 -0.04 0.03 -0.03 -0.21 -0.06 6 8 0.00 -0.12 0.00 0.00 0.04 0.03 -0.03 -0.21 0.06 7 8 9 A' A' A' Frequencies -- 619.8004 1408.2544 1685.2056 Red. masses -- 14.3594 14.3913 1.0996 Frc consts -- 3.2501 16.8156 1.8398 IR Inten -- 8.6630 49.4189 73.7426 Atom AN X Y Z X Y Z X Y Z 1 7 0.85 -0.09 0.00 0.01 0.12 0.00 -0.00 0.02 -0.00 2 8 -0.04 -0.01 0.00 0.02 0.03 0.00 -0.03 -0.07 -0.00 3 1 -0.06 0.04 0.03 -0.15 -0.09 -0.15 0.23 0.51 0.43 4 1 -0.06 0.04 -0.03 -0.15 -0.09 0.15 0.23 0.51 -0.43 5 8 -0.35 0.04 0.01 -0.00 -0.06 0.66 0.00 -0.01 0.01 6 8 -0.35 0.04 -0.01 -0.00 -0.06 -0.66 0.00 -0.01 -0.01 10 11 12 A" A' A" Frequencies -- 2361.0876 3689.5891 3795.0284 Red. masses -- 14.4882 1.0445 1.0844 Frc consts -- 47.5870 8.3774 9.2020 IR Inten -- 330.6218 163.4373 149.2140 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.85 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.01 0.02 0.04 -0.00 -0.00 -0.00 -0.07 3 1 -0.00 0.05 0.02 -0.18 -0.35 0.58 -0.20 -0.37 0.56 4 1 0.00 -0.05 0.02 -0.18 -0.35 -0.58 0.20 0.37 0.56 5 8 0.01 0.05 -0.37 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 8 -0.01 -0.05 -0.37 -0.00 -0.00 -0.00 0.00 0.00 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 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Molecular mass: 64.00347 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 149.448542 260.510379 409.035042 X 0.014702 -0.000000 0.999892 Y 0.999892 0.000000 -0.014702 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.57956 0.33248 0.21175 Rotational constants (GHZ): 12.07600 6.92771 4.41219 Zero-point vibrational energy 92690.5 (Joules/Mol) 22.15356 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.38 246.88 366.42 448.25 774.33 (Kelvin) 816.61 891.75 2026.16 2424.63 3397.08 5308.50 5460.20 Zero-point correction= 0.035304 (Hartree/Particle) Thermal correction to Energy= 0.040910 Thermal correction to Enthalpy= 0.041854 Thermal correction to Gibbs Free Energy= 0.007061 Sum of electronic and zero-point Energies= -281.123443 Sum of electronic and thermal Energies= -281.117837 Sum of electronic and thermal Enthalpies= -281.116893 Sum of electronic and thermal Free Energies= -281.151687 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.671 16.601 73.229 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.388 Rotational 0.889 2.981 24.280 Vibrational 23.894 10.639 10.561 Vibration 1 0.603 1.953 3.573 Vibration 2 0.626 1.877 2.418 Vibration 3 0.665 1.755 1.698 Vibration 4 0.700 1.652 1.354 Vibration 5 0.893 1.166 0.569 Vibration 6 0.924 1.101 0.509 Vibration 7 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.565366D-03 -3.247670 -7.478037 Total V=0 0.979495D+13 12.991002 29.912888 Vib (Bot) 0.621851D-15 -15.206314 -35.013831 Vib (Bot) 1 0.218347D+01 0.339146 0.780913 Vib (Bot) 2 0.117383D+01 0.069607 0.160276 Vib (Bot) 3 0.764644D+00 -0.116541 -0.268345 Vib (Bot) 4 0.606396D+00 -0.217243 -0.500222 Vib (Bot) 5 0.294890D+00 -0.530340 -1.221154 Vib (Bot) 6 0.271812D+00 -0.565731 -1.302644 Vib (Bot) 7 0.235997D+00 -0.627093 -1.443934 Vib (V=0) 0.107736D+02 1.032359 2.377095 Vib (V=0) 1 0.273998D+01 0.437748 1.007952 Vib (V=0) 2 0.177589D+01 0.249415 0.574300 Vib (V=0) 3 0.141361D+01 0.150329 0.346146 Vib (V=0) 4 0.128595D+01 0.109224 0.251497 Vib (V=0) 5 0.108048D+01 0.033618 0.077408 Vib (V=0) 6 0.106911D+01 0.029021 0.066823 Vib (V=0) 7 0.105290D+01 0.022386 0.051545 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201261D+08 7.303759 16.817527 Rotational 0.451735D+05 4.654884 10.718267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000962 0.000002700 -0.000006731 2 8 -0.000002719 -0.000007634 0.000000577 3 1 -0.000002133 0.000004380 -0.000000113 4 1 0.000004422 0.000002045 -0.000000113 5 8 0.000016585 -0.000006748 0.000003190 6 8 -0.000017117 0.000005257 0.000003190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017117 RMS 0.000006785 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018145 RMS 0.000006866 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 0.03781 R2 0.01265 1.10909 R3 0.01265 0.07342 1.10909 R4 0.00494 -0.00512 -0.00341 0.50336 R5 0.00494 -0.00341 -0.00512 -0.00469 0.50336 A1 0.01783 -0.01693 -0.02712 -0.00301 -0.00117 A2 0.01783 -0.02712 -0.01693 -0.00117 -0.00301 A3 -0.03534 0.04435 0.04435 0.00427 0.00427 A4 -0.00183 0.00302 0.00941 -0.00668 -0.00573 A5 -0.00183 0.00941 0.00302 -0.00573 -0.00668 A6 0.00373 -0.00749 -0.00749 0.01337 0.01337 D1 -0.00019 -0.00104 0.00040 -0.00267 -0.00269 D2 0.00126 0.00490 0.00634 0.00382 0.00379 D3 -0.00126 -0.00634 -0.00490 -0.00379 -0.00382 D4 0.00019 -0.00040 0.00104 0.00269 0.00267 A1 A2 A3 A4 A5 A1 0.08263 A2 -0.04005 0.08263 A3 -0.04140 -0.04140 0.08204 A4 0.01320 -0.00465 -0.00849 0.03486 A5 -0.00465 0.01320 -0.00849 0.00451 0.03486 A6 -0.00560 -0.00560 0.01094 -0.03581 -0.03581 D1 0.00113 0.00477 0.00194 0.00329 0.00350 D2 0.00429 0.00793 -0.00471 -0.00335 -0.00314 D3 -0.00793 -0.00429 0.00471 0.00314 0.00335 D4 -0.00477 -0.00113 -0.00194 -0.00350 -0.00329 A6 D1 D2 D3 D4 A6 0.06645 D1 -0.00834 0.04023 D2 0.00651 0.03451 0.03688 D3 -0.00651 -0.03419 -0.03656 0.03688 D4 0.00834 -0.03991 -0.03419 0.03451 0.04023 ITU= 0 Eigenvalues --- 0.00041 0.00245 0.01786 0.02697 0.10220 Eigenvalues --- 0.12612 0.13610 0.15543 0.50037 0.50805 Eigenvalues --- 1.03583 1.18861 Angle between quadratic step and forces= 79.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027002 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.85D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14315 0.00000 0.00000 -0.00024 -0.00024 4.14291 R2 2.14723 -0.00002 0.00000 0.00001 0.00001 2.14724 R3 2.14723 -0.00002 0.00000 0.00001 0.00001 2.14724 R4 1.84062 -0.00000 0.00000 0.00001 0.00001 1.84063 R5 1.84062 -0.00000 0.00000 0.00001 0.00001 1.84063 A1 1.70991 -0.00000 0.00000 0.00009 0.00009 1.71000 A2 1.70991 -0.00000 0.00000 0.00009 0.00009 1.71000 A3 2.86182 0.00000 0.00000 -0.00019 -0.00019 2.86163 A4 2.12863 -0.00000 0.00000 -0.00037 -0.00037 2.12827 A5 2.12863 -0.00000 0.00000 -0.00037 -0.00037 2.12827 A6 1.85195 -0.00000 0.00000 -0.00006 -0.00006 1.85189 D1 -2.81415 0.00000 0.00000 0.00067 0.00067 -2.81347 D2 -0.35697 -0.00000 0.00000 -0.00074 -0.00074 -0.35770 D3 0.35697 0.00000 0.00000 0.00074 0.00074 0.35770 D4 2.81415 -0.00000 0.00000 -0.00067 -0.00067 2.81347 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-3.625300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1925 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1363 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1363 -DE/DX = 0.0 ! ! R4 R(2,3) 0.974 -DE/DX = 0.0 ! ! R5 R(2,4) 0.974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.9705 -DE/DX = 0.0 ! ! A2 A(2,1,6) 97.9705 -DE/DX = 0.0 ! ! A3 A(5,1,6) 163.9702 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9618 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.9618 -DE/DX = 0.0 ! ! A6 A(3,2,4) 106.1092 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -161.2387 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -20.4527 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 20.4527 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 161.2387 -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 0.486226D+00 0.123586D+01 0.412240D+01 x 0.137549D+00 0.349614D+00 0.116619D+01 y 0.386133D+00 0.981451D+00 0.327377D+01 z 0.261530D+00 0.664744D+00 0.221735D+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 0.209010D+02 0.309722D+01 0.344612D+01 aniso 0.179845D+02 0.266503D+01 0.296524D+01 xx 0.252240D+02 0.373782D+01 0.415888D+01 yx -0.576758D+01 -0.854667D+00 -0.950946D+00 yy 0.110876D+02 0.164301D+01 0.182809D+01 zx 0.472162D+00 0.699672D-01 0.778491D-01 zy 0.132548D+01 0.196415D+00 0.218541D+00 zz 0.263916D+02 0.391082D+01 0.435138D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 -0.00000000 0.00000000 8 -1.17205708 -3.29025051 2.22851072 1 0.03263657 -4.29212999 3.19434185 1 -2.73884858 -3.30486814 3.19434185 8 -1.92440521 0.93404477 -0.18660748 8 2.08153086 -0.49295470 -0.18660748 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.486226D+00 0.123586D+01 0.412240D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.486226D+00 0.123586D+01 0.412240D+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 0.209010D+02 0.309722D+01 0.344612D+01 aniso 0.179845D+02 0.266503D+01 0.296524D+01 xx 0.264695D+02 0.392237D+01 0.436423D+01 yx -0.227127D+01 -0.336568D+00 -0.374483D+00 yy 0.209025D+02 0.309744D+01 0.344636D+01 zx -0.284024D+01 -0.420880D+00 -0.468292D+00 zy -0.797324D+01 -0.118151D+01 -0.131461D+01 zz 0.153311D+02 0.227184D+01 0.252776D+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) OH-protonated nitric acid Cs\\1,1\N,0.,0.,0.\O,0.,0. ,2.192462755\H,0.8263548744,0.,2.7080598646\H,-0.6402519122,0.52243647 22,2.7080598646\O,-1.0654984362,0.3619219059,-0.157557553\O,1.05435163 74,-0.3932136929,-0.157557553\\Version=ES64L-G16RevC.01\State=1-A'\HF= -281.1587473\RMSD=4.807e-10\RMSF=6.785e-06\ZeroPoint=0.0353039\Thermal =0.04091\ETot=-281.1178373\HTot=-281.1168931\GTot=-281.1516866\Dipole= 0.1375486,0.3861326,0.2615304\DipoleDeriv=1.8711738,-0.4679197,0.08163 14,-0.4679197,0.7242919,0.2291592,0.021886,0.0614393,2.1001246,-0.4480 36,-0.0537613,-0.043119,-0.0537613,-0.5798061,-0.1210455,0.0203146,0.0 57028,-0.80663,0.3231002,0.0150139,0.1610794,0.000032,0.388818,-0.0227 124,0.0090007,-0.0460631,0.2455235,0.3419976,0.0231909,-0.139162,0.038 1728,0.3699207,0.0842399,-0.0360956,-0.0299989,0.2455235,-0.5487117,0. 2336698,-0.4460007,0.2385467,0.0529816,0.0632911,-0.1028546,0.0127458, -0.3922708,-0.539524,0.2498064,0.3855709,0.2449295,0.0437939,-0.232932 4,0.0877489,-0.0551512,-0.3922708\Polar=25.2240292,-5.7675805,11.08755 66,0.4721624,1.3254752,26.3915526\Quadrupole=-1.2833809,-3.5505796,4.8 339606,-0.925001,0.6415467,1.8009783\PG=CS [SG(N1O1),X(H2O2)]\NImag=0\ \1.84061819,-0.60363959,0.36108365,-0.00261414,-0.00733854,0.10191016, -0.02922561,0.00921913,0.00615288,0.62154267,0.00921913,-0.00662932,0. 01727264,-0.18635156,0.16479071,0.00241805,0.00678805,-0.00293120,0.05 774432,0.16210241,0.38823294,0.00384405,-0.00290268,-0.01955973,-0.363 69757,0.02504928,-0.17698820,0.38256162,-0.00120733,-0.00228068,0.0004 7127,-0.00652200,-0.01511588,-0.02999551,-0.01833099,0.01546504,-0.009 36253,0.00080564,0.00874870,-0.22300270,-0.01166943,-0.17555796,0.2032 5508,0.01391497,0.16212684,0.00340923,-0.00174021,0.01545264,-0.233444 92,0.15310412,0.11816508,-0.02243157,0.02373358,0.02487227,0.25379161, -0.00343556,-0.00184586,-0.01200088,0.18467540,-0.14536852,-0.13513537 ,-0.00549450,-0.00007937,-0.00219805,-0.17614011,0.14423505,0.00776334 ,-0.00529496,0.00874870,0.16540275,-0.15002770,-0.17555796,-0.02066044 ,0.01402166,0.01377659,-0.14868281,0.13928272,0.16212684,-0.91559637,0 .29719266,-0.07796437,-0.00079657,-0.00877952,-0.00382347,0.00578497,0 .00256590,-0.00058890,-0.00443543,0.00490984,-0.00461454,0.98400960,0. 28649433,-0.16889045,0.02867155,-0.00010749,0.00437079,-0.00075632,-0. 00123818,0.00072234,0.00053056,0.00175362,-0.00033754,0.00197951,-0.32 734801,0.14498081,-0.11931068,0.04534066,-0.05823818,-0.01966260,-0.00 295633,-0.01709290,0.00849373,0.00199604,-0.00595280,-0.00448824,0.003 13518,-0.00314136,0.11154136,-0.03739325,0.06587271,-0.90304948,0.3018 7068,0.07853273,0.00562200,0.00775855,0.00248423,-0.00606151,-0.000239 16,0.00482678,0.00311107,-0.00451507,0.00079170,-0.06896620,0.04044573 ,0.02342643,0.96934411,0.31256902,-0.18143734,-0.02707604,-0.00091348, -0.00204778,-0.00300326,0.00291706,0.00128854,-0.00138369,-0.00071099, 0.00339624,0.00003876,0.03145913,0.01915404,-0.01012230,-0.34532073,0. 15964630,0.12110597,-0.04030085,-0.05823818,0.01336535,-0.01472159,-0. 01709290,0.00545956,-0.00040844,-0.00314136,-0.00531893,0.00691640,-0. 00595280,-0.02455008,0.00696795,0.01855254,-0.11006187,0.04154652,0.06 587271\\-0.00000096,-0.00000270,0.00000673,0.00000272,0.00000763,-0.00 000058,0.00000213,-0.00000438,0.00000011,-0.00000442,-0.00000204,0.000 00011,-0.00001659,0.00000675,-0.00000319,0.00001712,-0.00000526,-0.000 00319\\\@ The archive entry for this job was punched. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 1 minutes 7.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:55:22 2020.