Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385406/Gau-4458.inp" -scrdir="/scratch/webmo-1704971/385406/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4459. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------- HO3N nitric acid ---------------- Symbolic Z-matrix: Charge = 0 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 Variables: B1 1.41214 B2 0.97312 B3 1.19495 B4 1.21048 A1 103.11898 A2 113.95414 A3 115.68427 D1 180. D2 0. 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 1.412137 3 1 0 0.947723 0.000000 1.633010 4 8 0 -1.092034 0.000000 -0.485158 5 8 0 1.090877 0.000000 -0.524635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.412137 0.000000 3 H 1.888094 0.973121 0.000000 4 O 1.194954 2.189124 2.940619 0.000000 5 O 1.210477 2.222858 2.162388 2.183268 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 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 0.154428 0.000000 2 8 0 -0.268176 -1.232011 0.000000 3 1 0 0.620355 -1.628845 0.000000 4 8 0 -0.980025 0.838143 0.000000 5 8 0 1.170657 0.462349 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0246402 12.0579903 6.2613443 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.1941051944 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 114 RedAO= T EigKep= 1.05D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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') (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') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=36658582. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -280.987351911 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0030 ********************************************************************** 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') (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') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23720 -19.20876 -19.20741 -14.63778 -1.31631 Alpha occ. eigenvalues -- -1.13362 -1.10165 -0.72235 -0.61386 -0.60368 Alpha occ. eigenvalues -- -0.57342 -0.50190 -0.39342 -0.37849 -0.36646 Alpha occ. eigenvalues -- -0.34505 Alpha virt. eigenvalues -- -0.09495 -0.01552 0.03464 0.05791 0.07947 Alpha virt. eigenvalues -- 0.09291 0.11767 0.15952 0.16422 0.17321 Alpha virt. eigenvalues -- 0.18758 0.20542 0.23756 0.26027 0.26430 Alpha virt. eigenvalues -- 0.27448 0.27990 0.33629 0.35732 0.37327 Alpha virt. eigenvalues -- 0.39841 0.48492 0.68613 0.74515 0.79823 Alpha virt. eigenvalues -- 0.84931 0.87876 0.92257 0.95199 0.98264 Alpha virt. eigenvalues -- 0.99329 0.99559 1.00013 1.04779 1.05630 Alpha virt. eigenvalues -- 1.08916 1.10485 1.22133 1.26295 1.32167 Alpha virt. eigenvalues -- 1.46488 1.47734 1.48883 1.51304 1.52667 Alpha virt. eigenvalues -- 1.58393 1.65947 1.69393 1.75181 1.83944 Alpha virt. eigenvalues -- 1.84890 1.94342 1.99060 2.10527 2.23964 Alpha virt. eigenvalues -- 2.29931 2.42182 2.47323 2.52708 2.64976 Alpha virt. eigenvalues -- 2.69815 2.92154 3.64370 4.07634 4.30533 Alpha virt. eigenvalues -- 4.62747 4.64144 4.66600 4.82522 4.86909 Alpha virt. eigenvalues -- 4.92049 4.96022 4.99306 5.12302 5.20418 Alpha virt. eigenvalues -- 5.38140 5.62000 5.98589 6.26196 6.66996 Alpha virt. eigenvalues -- 6.68119 6.70752 6.72105 6.72438 6.82008 Alpha virt. eigenvalues -- 6.90520 6.90617 6.91201 6.96945 7.06369 Alpha virt. eigenvalues -- 7.11754 7.18492 7.20526 7.25973 35.42349 Alpha virt. eigenvalues -- 49.79951 49.91428 49.95119 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23720 -19.20876 -19.20741 -14.63778 -1.31631 1 1 N 1S 0.00001 0.00002 0.00002 0.55756 -0.09386 2 2S -0.00004 0.00001 -0.00000 0.46565 -0.14712 3 2PX 0.00001 -0.00028 0.00029 -0.00005 0.00084 4 2PY -0.00001 0.00019 0.00007 -0.00036 0.02342 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00038 0.00044 0.00041 0.01552 0.42245 7 3PX -0.00017 0.00035 -0.00025 0.00008 0.00081 8 3PY -0.00051 -0.00016 0.00004 0.00161 0.02680 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00556 0.00358 0.00403 -0.00039 0.12983 11 4PX -0.00065 -0.00456 0.00488 -0.00013 0.00326 12 4PY -0.00328 0.00198 0.00033 0.00276 -0.00348 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00823 -0.00780 -0.00747 -0.00719 0.11006 15 5PX 0.00139 0.00453 -0.00545 -0.00033 0.00204 16 5PY 0.00527 -0.00340 -0.00192 0.00047 0.00065 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00005 0.00008 0.00007 -0.00051 -0.01091 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00017 0.00008 0.00015 0.00029 0.00611 22 6D-2 0.00011 -0.00010 0.00004 -0.00013 -0.00290 23 7D 0 -0.00086 -0.00009 -0.00015 -0.00089 -0.00767 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00048 -0.00089 -0.00161 0.00144 0.00578 27 7D-2 -0.00051 0.00150 -0.00064 -0.00068 -0.00284 28 2 O 1S 0.55131 0.00020 0.00019 -0.00001 -0.03586 29 2S 0.46974 0.00020 0.00018 -0.00005 -0.05716 30 2PX 0.00120 -0.00001 0.00003 0.00002 0.01312 31 2PY 0.00066 0.00011 0.00009 0.00007 0.02476 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01399 -0.00016 -0.00004 0.00032 0.16135 34 3PX 0.00008 -0.00004 -0.00008 -0.00000 0.02133 35 3PY -0.00004 -0.00046 -0.00038 0.00017 0.04298 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.01206 -0.00050 -0.00110 0.00029 0.11935 38 4PX -0.00063 0.00131 -0.00166 0.00007 0.01147 39 4PY -0.00331 -0.00078 -0.00015 0.00035 0.02585 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.01345 -0.00052 -0.00071 0.00425 -0.05530 42 5PX 0.00123 -0.00080 0.00106 0.00112 -0.01069 43 5PY 0.00255 0.00007 -0.00046 0.00056 -0.01256 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00022 0.00005 0.00002 -0.00007 -0.00207 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00012 -0.00006 0.00003 -0.00012 -0.00158 49 6D-2 0.00003 -0.00004 0.00010 0.00007 0.00048 50 7D 0 0.00040 -0.00009 0.00009 0.00019 -0.00627 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00061 0.00054 -0.00002 0.00029 -0.00753 54 7D-2 -0.00047 0.00020 -0.00059 -0.00019 0.00503 55 3 H 1S 0.00002 -0.00021 -0.00007 -0.00016 0.02302 56 2S -0.00005 -0.00022 0.00066 0.00021 0.01196 57 3S -0.00173 -0.00011 -0.00062 -0.00162 0.01326 58 4PX 0.00074 0.00016 -0.00007 -0.00001 -0.00563 59 4PY -0.00017 0.00004 0.00010 0.00015 0.00289 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 O 1S -0.00020 0.55128 0.00466 -0.00004 -0.05526 62 2S -0.00013 0.46971 0.00401 -0.00004 -0.08799 63 2PX 0.00005 0.00130 0.00007 0.00038 0.04762 64 2PY -0.00004 -0.00090 0.00000 -0.00029 -0.03241 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00030 0.01432 -0.00009 0.00074 0.25054 67 3PX -0.00036 0.00032 -0.00024 -0.00106 0.07352 68 3PY 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0.00000 0.00000 0.00000 -0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00009 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 106 107 108 109 110 106 6D+1 0.00013 107 6D-1 -0.00000 0.00001 108 6D+2 0.00000 0.00000 0.00029 109 6D-2 0.00000 0.00000 -0.00000 0.00018 110 7D 0 0.00000 0.00000 0.00000 -0.00000 0.00036 111 7D+1 0.00024 -0.00000 0.00000 0.00000 0.00000 112 7D-1 -0.00000 0.00002 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00026 -0.00000 0.00000 114 7D-2 0.00000 0.00000 -0.00000 0.00020 -0.00000 111 112 113 114 111 7D+1 0.00204 112 7D-1 -0.00000 0.00024 113 7D+2 0.00000 0.00000 0.00128 114 7D-2 0.00000 0.00000 0.00000 0.00131 Gross orbital populations: 1 1 1 N 1S 1.09505 2 2S 0.89601 3 2PX 0.26959 4 2PY 0.23447 5 2PZ 0.24350 6 3S 0.91700 7 3PX 0.58018 8 3PY 0.54491 9 3PZ 0.55223 10 4S 0.29732 11 4PX -0.00509 12 4PY 0.09992 13 4PZ 0.31166 14 5S 0.15630 15 5PX 0.10019 16 5PY 0.11650 17 5PZ 0.03964 18 6D 0 0.00172 19 6D+1 0.00553 20 6D-1 0.00210 21 6D+2 0.01101 22 6D-2 0.00902 23 7D 0 0.00357 24 7D+1 0.07363 25 7D-1 0.03489 26 7D+2 0.12555 27 7D-2 0.09562 28 2 O 1S 1.08404 29 2S 0.90899 30 2PX 0.32992 31 2PY 0.23856 32 2PZ 0.38842 33 3S 1.03249 34 3PX 0.68768 35 3PY 0.53744 36 3PZ 0.78225 37 4S 0.85079 38 4PX 0.44198 39 4PY 0.32098 40 4PZ 0.61806 41 5S -0.16627 42 5PX -0.00448 43 5PY -0.00050 44 5PZ 0.04485 45 6D 0 0.00046 46 6D+1 0.00015 47 6D-1 0.00015 48 6D+2 0.00111 49 6D-2 0.00066 50 7D 0 0.00455 51 7D+1 0.00219 52 7D-1 0.00475 53 7D+2 0.01172 54 7D-2 0.00684 55 3 H 1S 0.26291 56 2S 0.33900 57 3S 0.06171 58 4PX 0.02761 59 4PY 0.01326 60 4PZ 0.01791 61 4 O 1S 1.08404 62 2S 0.90891 63 2PX 0.30559 64 2PY 0.34895 65 2PZ 0.30156 66 3S 1.03697 67 3PX 0.64387 68 3PY 0.71052 69 3PZ 0.62681 70 4S 0.92089 71 4PX 0.36307 72 4PY 0.45993 73 4PZ 0.46310 74 5S -0.09782 75 5PX 0.00245 76 5PY 0.01179 77 5PZ 0.00734 78 6D 0 0.00071 79 6D+1 0.00064 80 6D-1 0.00032 81 6D+2 0.00093 82 6D-2 0.00203 83 7D 0 0.00322 84 7D+1 0.01053 85 7D-1 0.00527 86 7D+2 0.00826 87 7D-2 0.01017 88 5 O 1S 1.08404 89 2S 0.90892 90 2PX 0.26142 91 2PY 0.38530 92 2PZ 0.30909 93 3S 1.03403 94 3PX 0.57073 95 3PY 0.76915 96 3PZ 0.63944 97 4S 0.92263 98 4PX 0.27559 99 4PY 0.56534 100 4PZ 0.48380 101 5S -0.08632 102 5PX -0.00695 103 5PY 0.02603 104 5PZ 0.01473 105 6D 0 0.00066 106 6D+1 0.00080 107 6D-1 0.00007 108 6D+2 0.00172 109 6D-2 0.00101 110 7D 0 0.00337 111 7D+1 0.01332 112 7D-1 0.00129 113 7D+2 0.01036 114 7D-2 0.00821 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.761607 0.228166 0.017563 0.427700 0.377006 2 O 0.228166 7.849169 0.246101 -0.096330 -0.099344 3 H 0.017563 0.246101 0.444184 0.009368 0.005190 4 O 0.427700 -0.096330 0.009368 7.866885 -0.067583 5 O 0.377006 -0.099344 0.005190 -0.067583 7.982484 Mulliken charges: 1 1 N 0.187959 2 O -0.127761 3 H 0.277594 4 O -0.140040 5 O -0.197751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.187959 2 O 0.149833 4 O -0.140040 5 O -0.197751 Electronic spatial extent (au): = 199.0325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1291 Y= -2.0711 Z= 0.0000 Tot= 2.3589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4328 YY= -20.7371 ZZ= -21.2806 XY= -2.5661 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2826 YY= 1.4131 ZZ= 0.8696 XY= -2.5661 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1838 YYY= -7.8436 ZZZ= 0.0000 XYY= 4.8519 XXY= -2.7167 XXZ= 0.0000 XZZ= 0.1387 YZZ= 0.4217 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.0601 YYYY= -95.3982 ZZZZ= -16.7692 XXXY= -0.9763 XXXZ= 0.0000 YYYX= -7.0989 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.6756 XXZZ= -19.2072 YYZZ= -21.1142 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2079 N-N= 1.261941051944D+02 E-N=-9.146973810402D+02 KE= 2.801553667198D+02 Symmetry A' KE= 2.664819025157D+02 Symmetry A" KE= 1.367346420411D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.237197 29.129878 2 O -19.208765 29.128252 3 O -19.207408 29.128588 4 O -14.637777 22.060457 5 O -1.316314 2.577943 6 O -1.133622 2.864805 7 O -1.101651 2.810019 8 O -0.722353 2.568792 9 O -0.613857 2.673948 10 O -0.603679 1.879594 11 O -0.573418 2.658890 12 O -0.501897 2.407419 13 O -0.393422 2.472505 14 O -0.378488 2.534258 15 O -0.366462 2.484633 16 O -0.345048 2.697703 17 V -0.094945 2.871103 18 V -0.015523 1.222910 19 V 0.034636 2.430955 20 V 0.057907 0.778725 21 V 0.079468 0.506260 22 V 0.092910 0.501938 23 V 0.117671 0.592188 24 V 0.159515 0.971202 25 V 0.164222 0.781082 26 V 0.173210 0.543682 27 V 0.187582 0.527580 28 V 0.205418 0.726857 29 V 0.237564 0.654062 30 V 0.260272 0.938155 31 V 0.264300 1.497709 32 V 0.274480 1.243563 33 V 0.279898 0.612386 34 V 0.336286 1.442543 35 V 0.357320 1.143669 36 V 0.373271 1.603039 37 V 0.398413 2.853398 38 V 0.484920 1.879276 39 V 0.686133 1.977653 40 V 0.745154 2.056159 41 V 0.798234 1.889379 42 V 0.849307 2.397285 43 V 0.878764 1.998543 44 V 0.922571 2.286511 45 V 0.951992 2.087365 46 V 0.982640 2.129449 47 V 0.993290 2.236963 48 V 0.995589 2.522572 49 V 1.000131 2.515549 50 V 1.047794 2.292192 51 V 1.056298 2.306965 52 V 1.089156 2.456594 53 V 1.104853 2.579500 54 V 1.221332 2.162488 55 V 1.262950 2.596128 56 V 1.321669 2.595951 57 V 1.464879 2.378735 58 V 1.477338 2.423977 59 V 1.488827 3.667062 60 V 1.513044 3.641851 61 V 1.526670 3.876215 62 V 1.583931 3.094670 63 V 1.659466 3.238907 64 V 1.693933 3.336520 65 V 1.751808 3.443822 66 V 1.839443 3.209872 67 V 1.848895 3.031869 68 V 1.943416 2.780303 69 V 1.990599 3.326894 70 V 2.105268 3.119340 71 V 2.239641 4.114512 72 V 2.299310 3.261083 73 V 2.421818 4.165604 74 V 2.473228 4.108087 75 V 2.527077 4.034385 76 V 2.649755 4.554058 77 V 2.698146 4.441666 78 V 2.921543 4.950086 79 V 3.643695 8.839955 80 V 4.076335 9.756847 81 V 4.305326 10.446581 82 V 4.627471 7.728850 83 V 4.641442 8.396266 84 V 4.665998 7.462662 85 V 4.825222 9.304802 86 V 4.869087 11.726499 87 V 4.920489 8.535210 88 V 4.960224 11.378292 89 V 4.993060 11.666012 90 V 5.123023 10.721963 91 V 5.204178 11.226507 92 V 5.381396 11.453543 93 V 5.619997 11.873124 94 V 5.985888 12.238642 95 V 6.261960 12.019246 96 V 6.669958 10.154600 97 V 6.681189 10.173033 98 V 6.707516 10.244644 99 V 6.721048 10.220102 100 V 6.724381 10.231267 101 V 6.820082 10.317007 102 V 6.905198 10.448569 103 V 6.906168 10.393286 104 V 6.912014 10.402600 105 V 6.969448 10.529308 106 V 7.063685 10.552149 107 V 7.117543 10.681519 108 V 7.184922 10.708395 109 V 7.205263 10.842400 110 V 7.259730 10.869929 111 V 35.423493 89.023641 112 V 49.799506 123.722186 113 V 49.914284 123.682933 114 V 49.951190 123.676407 Total kinetic energy from orbitals= 2.801553667198D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: HO3N nitric acid Storage needed: 39564 in NPA, 52378 in NBO (********** available) GSVD: LWork= 4812 too small for GESVD, short by 10998 words or 10998 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99973 -14.50745 2 N 1 S Val( 2S) 1.04007 -0.56950 3 N 1 S Ryd( 3S) 0.00182 0.90007 4 N 1 S Ryd( 4S) 0.00008 4.87883 5 N 1 S Ryd( 5S) 0.00001 30.49457 6 N 1 px Val( 2p) 1.01371 -0.31479 7 N 1 px Ryd( 4p) 0.02070 0.88515 8 N 1 px Ryd( 3p) 0.00056 0.40293 9 N 1 px Ryd( 5p) 0.00007 4.09386 10 N 1 py Val( 2p) 1.01208 -0.34124 11 N 1 py Ryd( 4p) 0.00946 0.90553 12 N 1 py Ryd( 3p) 0.00080 0.43347 13 N 1 py Ryd( 5p) 0.00005 3.95304 14 N 1 pz Val( 2p) 1.15993 -0.37511 15 N 1 pz Ryd( 4p) 0.00201 0.64457 16 N 1 pz Ryd( 3p) 0.00007 0.48486 17 N 1 pz Ryd( 5p) 0.00009 3.43000 18 N 1 dxy Ryd( 3d) 0.00264 3.09742 19 N 1 dxy Ryd( 4d) 0.00012 4.69280 20 N 1 dxz Ryd( 3d) 0.00304 2.76159 21 N 1 dxz Ryd( 4d) 0.00003 4.03687 22 N 1 dyz Ryd( 3d) 0.00174 2.60549 23 N 1 dyz Ryd( 4d) 0.00010 3.92556 24 N 1 dx2y2 Ryd( 3d) 0.00336 3.20896 25 N 1 dx2y2 Ryd( 4d) 0.00009 4.74698 26 N 1 dz2 Ryd( 3d) 0.00022 2.70266 27 N 1 dz2 Ryd( 4d) 0.00009 4.03647 28 O 2 S Cor( 1S) 1.99979 -19.05301 29 O 2 S Val( 2S) 1.75432 -1.01005 30 O 2 S Ryd( 4S) 0.00053 1.86746 31 O 2 S Ryd( 3S) 0.00026 1.19074 32 O 2 S Ryd( 5S) 0.00000 49.42500 33 O 2 px Val( 2p) 1.65777 -0.38074 34 O 2 px Ryd( 3p) 0.00152 0.57925 35 O 2 px Ryd( 4p) 0.00028 1.13585 36 O 2 px Ryd( 5p) 0.00005 4.94475 37 O 2 py Val( 2p) 1.21414 -0.34958 38 O 2 py Ryd( 3p) 0.00274 0.50137 39 O 2 py Ryd( 4p) 0.00027 1.04623 40 O 2 py Ryd( 5p) 0.00007 4.88459 41 O 2 pz Val( 2p) 1.87421 -0.38908 42 O 2 pz Ryd( 3p) 0.00138 0.43979 43 O 2 pz Ryd( 4p) 0.00006 1.00456 44 O 2 pz Ryd( 5p) 0.00002 4.60247 45 O 2 dxy Ryd( 3d) 0.00354 1.77092 46 O 2 dxy Ryd( 4d) 0.00005 6.87393 47 O 2 dxz Ryd( 3d) 0.00355 1.35451 48 O 2 dxz Ryd( 4d) 0.00002 6.63157 49 O 2 dyz Ryd( 3d) 0.00128 1.47404 50 O 2 dyz Ryd( 4d) 0.00003 6.70995 51 O 2 dx2y2 Ryd( 3d) 0.00552 1.88523 52 O 2 dx2y2 Ryd( 4d) 0.00005 6.94915 53 O 2 dz2 Ryd( 3d) 0.00376 1.56183 54 O 2 dz2 Ryd( 4d) 0.00002 6.74062 55 H 3 S Val( 1S) 0.50978 0.03416 56 H 3 S Ryd( 2S) 0.00112 0.74542 57 H 3 S Ryd( 3S) 0.00045 1.90411 58 H 3 px Ryd( 2p) 0.00042 2.66794 59 H 3 py Ryd( 2p) 0.00026 2.12333 60 H 3 pz Ryd( 2p) 0.00075 1.84555 61 O 4 S Cor( 1S) 1.99975 -18.98535 62 O 4 S Val( 2S) 1.74052 -0.94835 63 O 4 S Ryd( 4S) 0.00147 1.33937 64 O 4 S Ryd( 3S) 0.00030 1.24937 65 O 4 S Ryd( 5S) 0.00000 49.58969 66 O 4 px Val( 2p) 1.46411 -0.31975 67 O 4 px Ryd( 3p) 0.00204 0.57374 68 O 4 px Ryd( 4p) 0.00009 1.00532 69 O 4 px Ryd( 5p) 0.00009 5.14590 70 O 4 py Val( 2p) 1.63828 -0.32588 71 O 4 py Ryd( 3p) 0.00230 0.58570 72 O 4 py Ryd( 4p) 0.00010 0.97772 73 O 4 py Ryd( 5p) 0.00007 5.01543 74 O 4 pz Val( 2p) 1.44427 -0.32491 75 O 4 pz Ryd( 3p) 0.00196 0.54649 76 O 4 pz Ryd( 4p) 0.00005 0.89118 77 O 4 pz Ryd( 5p) 0.00001 4.75860 78 O 4 dxy Ryd( 3d) 0.00577 1.99041 79 O 4 dxy Ryd( 4d) 0.00005 6.91725 80 O 4 dxz Ryd( 3d) 0.00439 1.52941 81 O 4 dxz Ryd( 4d) 0.00005 6.72457 82 O 4 dyz Ryd( 3d) 0.00272 1.48872 83 O 4 dyz Ryd( 4d) 0.00005 6.67338 84 O 4 dx2y2 Ryd( 3d) 0.00624 1.78603 85 O 4 dx2y2 Ryd( 4d) 0.00006 6.90376 86 O 4 dz2 Ryd( 3d) 0.00158 1.64789 87 O 4 dz2 Ryd( 4d) 0.00002 6.73957 88 O 5 S Cor( 1S) 1.99977 -18.98984 89 O 5 S Val( 2S) 1.75217 -0.95577 90 O 5 S Ryd( 3S) 0.00103 1.26401 91 O 5 S Ryd( 4S) 0.00046 1.48366 92 O 5 S Ryd( 5S) 0.00000 49.50571 93 O 5 px Val( 2p) 1.29896 -0.31364 94 O 5 px Ryd( 3p) 0.00147 0.55639 95 O 5 px Ryd( 4p) 0.00009 0.81593 96 O 5 px Ryd( 5p) 0.00015 5.42742 97 O 5 py Val( 2p) 1.80518 -0.34030 98 O 5 py Ryd( 3p) 0.00213 0.57291 99 O 5 py Ryd( 4p) 0.00006 0.82992 100 O 5 py Ryd( 5p) 0.00003 5.01870 101 O 5 pz Val( 2p) 1.48945 -0.33001 102 O 5 pz Ryd( 3p) 0.00156 0.52912 103 O 5 pz Ryd( 4p) 0.00010 0.76717 104 O 5 pz Ryd( 5p) 0.00001 4.88278 105 O 5 dxy Ryd( 3d) 0.00591 1.78855 106 O 5 dxy Ryd( 4d) 0.00006 6.89661 107 O 5 dxz Ryd( 3d) 0.00592 1.55331 108 O 5 dxz Ryd( 4d) 0.00006 6.76404 109 O 5 dyz Ryd( 3d) 0.00108 1.44424 110 O 5 dyz Ryd( 4d) 0.00003 6.64101 111 O 5 dx2y2 Ryd( 3d) 0.00572 1.94894 112 O 5 dx2y2 Ryd( 4d) 0.00006 6.92257 113 O 5 dz2 Ryd( 3d) 0.00155 1.62891 114 O 5 dz2 Ryd( 4d) 0.00002 6.74164 WARNING: Population inversion found on atom N 1 Population inversion found on atom O 2 Population inversion found on atom O 4 Population inversion found on atom O 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.72734 1.99973 4.22578 0.04715 6.27266 O 2 -0.52522 1.99979 6.50043 0.02501 8.52522 H 3 0.48723 0.00000 0.50978 0.00299 0.51277 O 4 -0.31636 1.99975 6.28718 0.02942 8.31636 O 5 -0.37299 1.99977 6.34575 0.02747 8.37299 ======================================================================= * Total * 0.00000 7.99903 23.86893 0.13204 32.00000 Natural Population -------------------------------------------------------- Core 7.99903 ( 99.9879% of 8) Valence 23.86893 ( 99.4539% of 24) Natural Minimal Basis 31.86796 ( 99.5874% of 32) Natural Rydberg Basis 0.13204 ( 0.4126% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.04)2p( 3.19)3d( 0.01)4p( 0.03) O 2 [core]2S( 1.75)2p( 4.75)3p( 0.01)3d( 0.02) H 3 1S( 0.51) O 4 [core]2S( 1.74)2p( 4.55)3p( 0.01)3d( 0.02) O 5 [core]2S( 1.75)2p( 4.59)3p( 0.01)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.94510 2.05490 4 8 0 4 4 5 0.92 2(2) 1.90 30.11832 1.88168 4 8 0 4 5 5 0.54 3(3) 1.90 30.29035 1.70965 4 8 0 4 5 5 0.60 4(4) 1.90 29.94510 2.05490 4 8 0 4 4 5 0.92 5(5) 1.90 30.11832 1.88168 4 8 0 4 5 5 0.54 6(6) 1.90 30.29035 1.70965 4 8 0 4 5 5 0.60 7(7) 1.90 29.94510 2.05490 4 8 0 4 4 5 0.92 8(8) 1.90 30.11832 1.88168 4 8 0 4 5 5 0.54 9(9) 1.90 30.29035 1.70965 4 8 0 4 5 5 0.60 10(1) 1.80 30.94148 1.05852 4 5 0 7 1 2 0.60 11(2) 1.80 30.98650 1.01350 4 5 0 7 1 2 0.54 12(3) 1.80 30.94148 1.05852 4 5 0 7 1 2 0.60 13(4) 1.80 30.98650 1.01350 4 5 0 7 1 2 0.54 14(1) 1.70 30.98650 1.01350 4 5 0 7 1 2 0.54 15(2) 1.70 30.94148 1.05852 4 5 0 7 1 2 0.60 16(3) 1.70 30.98650 1.01350 4 5 0 7 1 2 0.54 17(1) 1.60 30.98650 1.01350 4 5 0 7 1 2 0.54 18(2) 1.60 30.94148 1.05852 4 5 0 7 1 2 0.60 19(3) 1.60 30.98650 1.01350 4 5 0 7 1 2 0.54 20(1) 1.50 30.98650 1.01350 4 5 0 7 1 2 0.54 21(2) 1.50 30.94148 1.05852 4 5 0 7 1 2 0.60 22(3) 1.50 30.98650 1.01350 4 5 0 7 1 2 0.54 23(1) 1.80 30.98650 1.01350 4 5 0 7 1 2 0.54 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99903 ( 99.988% of 8) Valence Lewis 22.98747 ( 95.781% of 24) ================== ============================ Total Lewis 30.98650 ( 96.833% of 32) ----------------------------------------------------- Valence non-Lewis 0.94880 ( 2.965% of 32) Rydberg non-Lewis 0.06470 ( 0.202% of 32) ================== ============================ Total non-Lewis 1.01350 ( 3.167% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99349) BD ( 1) N 1 - O 2 ( 46.57%) 0.6824* N 1 s( 25.18%)p 2.97( 74.75%)d 0.00( 0.07%) 0.0000 0.5009 0.0297 0.0027 0.0003 -0.1445 0.0170 -0.0007 0.0033 -0.8519 0.0164 0.0150 0.0049 0.0000 0.0000 0.0000 0.0000 0.0086 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0060 -0.0060 -0.0017 ( 53.43%) 0.7310* O 2 s( 16.92%)p 4.89( 82.67%)d 0.02( 0.41%) -0.0000 0.4112 0.0015 -0.0078 -0.0001 0.1930 0.0077 -0.0103 0.0003 0.8881 -0.0225 -0.0110 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0366 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0360 -0.0036 -0.0379 0.0003 2. (1.99765) BD ( 1) N 1 - O 4 ( 39.52%) 0.6286* N 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0393 0.0075 0.0092 0.0000 0.0000 -0.0304 0.0017 0.0215 -0.0020 0.0000 0.0000 0.0000 0.0000 ( 60.48%) 0.7777* O 4 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0105 0.0053 -0.0024 0.0000 0.0000 0.0546 0.0011 -0.0402 -0.0003 0.0000 0.0000 0.0000 0.0000 3. (1.99648) BD ( 2) N 1 - O 4 ( 49.16%) 0.7011* N 1 s( 37.74%)p 1.65( 62.19%)d 0.00( 0.07%) 0.0001 0.6142 -0.0129 -0.0016 -0.0004 -0.6332 0.0347 0.0045 0.0011 0.4677 -0.0318 -0.0018 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0078 0.0026 -0.0055 -0.0066 ( 50.84%) 0.7131* O 4 s( 25.37%)p 2.92( 74.07%)d 0.02( 0.56%) 0.0000 0.5027 -0.0320 -0.0011 -0.0002 0.7002 -0.0267 -0.0060 -0.0006 -0.4994 0.0170 0.0047 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0619 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0203 0.0028 -0.0355 -0.0040 4. (1.99671) BD ( 1) N 1 - O 5 ( 49.40%) 0.7029* N 1 s( 37.10%)p 1.69( 62.83%)d 0.00( 0.06%) 0.0001 0.6091 -0.0099 -0.0018 -0.0001 0.7576 -0.0455 -0.0037 -0.0032 0.2276 -0.0213 0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0103 0.0052 0.0000 0.0000 0.0000 0.0000 0.0194 0.0075 -0.0066 -0.0048 ( 50.60%) 0.7113* O 5 s( 24.08%)p 3.13( 75.37%)d 0.02( 0.55%) -0.0000 0.4899 -0.0281 0.0039 -0.0000 -0.8378 0.0305 0.0070 0.0028 -0.2254 0.0085 0.0023 0.0010 0.0000 0.0000 0.0000 0.0000 0.0341 0.0029 0.0000 0.0000 0.0000 0.0000 0.0546 0.0060 -0.0360 -0.0038 5. (1.98960) BD ( 1) O 2 - H 3 ( 74.63%) 0.8639* O 2 s( 22.86%)p 3.36( 76.79%)d 0.02( 0.35%) -0.0001 0.4780 -0.0055 -0.0077 0.0000 0.7840 -0.0120 -0.0020 -0.0023 -0.3901 0.0297 -0.0078 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0458 0.0033 -0.0349 0.0007 ( 25.37%) 0.5037* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0049 -0.0004 -0.0262 0.0058 0.0000 6. (1.99973) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 7. (1.99979) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 8. (1.99975) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 9. (1.99977) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 10. (1.98755) LP ( 1) O 2 s( 60.13%)p 0.66( 39.78%)d 0.00( 0.09%) -0.0001 0.7754 0.0001 0.0062 0.0000 -0.5867 -0.0003 -0.0041 -0.0031 -0.2312 -0.0023 -0.0030 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0005 0.0060 0.0010 11. (1.87956) LP ( 2) O 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0214 0.0030 0.0014 0.0000 0.0000 0.0415 -0.0015 0.0256 -0.0013 0.0000 0.0000 0.0000 0.0000 12. (1.97926) LP ( 1) O 4 s( 74.45%)p 0.34( 25.52%)d 0.00( 0.04%) -0.0004 0.8628 0.0092 0.0011 0.0001 -0.4408 0.0043 -0.0005 -0.0041 0.2467 -0.0031 0.0004 0.0030 0.0000 0.0000 0.0000 0.0000 0.0139 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0005 0.0110 0.0010 13. (1.83948) LP ( 2) O 4 s( 0.23%)p99.99( 99.42%)d 1.50( 0.35%) 0.0000 0.0478 0.0053 -0.0010 0.0000 0.5564 0.0092 0.0004 -0.0011 0.8274 0.0089 0.0010 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0552 -0.0023 0.0002 0.0002 14. (1.97891) LP ( 1) O 5 s( 75.63%)p 0.32( 24.34%)d 0.00( 0.03%) -0.0004 0.8696 0.0086 -0.0001 0.0000 0.4890 -0.0057 -0.0000 0.0049 0.0647 -0.0052 0.0004 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0056 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0008 0.0093 0.0010 15. (1.85256) LP ( 2) O 5 s( 0.32%)p99.99( 99.36%)d 1.00( 0.32%) 0.0000 0.0563 -0.0032 -0.0019 0.0001 -0.2280 -0.0054 0.0001 0.0008 0.9703 0.0127 0.0015 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0470 0.0015 0.0000 0.0000 0.0000 0.0000 0.0313 -0.0015 0.0023 -0.0001 16. (1.49621) LP ( 3) O 5 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0049 0.0025 -0.0003 0.0000 0.0000 -0.0628 0.0017 -0.0231 0.0016 0.0000 0.0000 0.0000 0.0000 17. (0.01981) RY*( 1) N 1 s( 0.19%)p99.99( 97.45%)d12.22( 2.36%) 0.0000 -0.0006 0.0438 0.0031 0.0004 0.0613 0.9802 -0.0649 -0.0161 0.0148 0.0568 0.0450 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0890 -0.0227 0.0000 0.0000 0.0000 0.0000 -0.1221 -0.0138 -0.0041 0.0055 18. (0.01246) RY*( 2) N 1 s( 5.34%)p14.06( 75.04%)d 3.68( 19.62%) -0.0000 0.0214 0.2292 0.0160 -0.0101 -0.0043 -0.0982 0.0374 0.0214 0.0518 0.8422 0.1628 -0.0211 0.0000 0.0000 0.0000 0.0000 0.1783 0.0094 0.0000 0.0000 0.0000 0.0000 -0.3970 -0.0300 -0.0668 0.0371 19. (0.00450) RY*( 3) N 1 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0344 0.0374 -0.0181 -0.0207 0.0000 0.0000 0.9469 -0.0832 -0.3009 0.0516 0.0000 0.0000 0.0000 0.0000 20. (0.00254) RY*( 4) N 1 s( 4.55%)p 6.86( 31.22%)d14.10( 64.22%) -0.0000 0.0059 0.2037 -0.0630 0.0082 -0.0122 0.0919 -0.2965 0.0787 -0.0024 0.3054 -0.3394 -0.0330 0.0000 0.0000 0.0000 0.0000 0.3196 0.0013 0.0000 0.0000 0.0000 0.0000 0.7296 0.0623 -0.0596 0.0163 21. (0.00228) RY*( 5) N 1 s( 2.19%)p 9.97( 21.84%)d34.70( 75.97%) 0.0000 0.0053 0.1201 -0.0854 0.0122 0.0124 -0.0456 0.2572 -0.0691 -0.0098 0.2821 -0.2556 0.0143 -0.0000 -0.0000 -0.0000 -0.0000 -0.8454 -0.0283 -0.0000 -0.0000 -0.0000 -0.0000 0.2083 0.0208 -0.0146 -0.0144 22. (0.00182) RY*( 6) N 1 s( 0.00%)p 1.00( 3.07%)d31.57( 96.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.1457 -0.0543 0.0805 0.0000 0.0000 0.3014 -0.0650 0.9058 -0.2317 0.0000 0.0000 0.0000 0.0000 23. (0.00040) RY*( 7) N 1 s( 72.39%)p 0.19( 13.43%)d 0.20( 14.18%) 0.0000 -0.0113 0.8340 -0.1637 -0.0375 0.0032 -0.0581 -0.1559 0.0216 0.0210 -0.3187 0.0096 0.0634 0.0000 0.0000 0.0000 0.0000 -0.0531 -0.0826 0.0000 0.0000 0.0000 0.0000 -0.1652 -0.0228 -0.3228 0.0124 24. (0.00011) RY*( 8) N 1 s( 30.81%)p 1.43( 43.95%)d 0.82( 25.24%) -0.0000 0.0060 0.0468 0.5523 0.0284 0.0020 -0.0769 -0.5458 0.2284 0.0018 -0.0037 -0.0770 -0.2784 -0.0000 -0.0000 -0.0000 -0.0000 -0.2450 -0.2126 -0.0000 -0.0000 -0.0000 -0.0000 -0.1264 -0.0111 0.2470 0.2647 25. (0.00003) RY*( 9) N 1 s( 19.79%)p 2.84( 56.20%)d 1.21( 24.01%) 26. (0.00003) RY*(10) N 1 s( 0.44%)p99.99( 79.00%)d46.94( 20.56%) 27. (0.00002) RY*(11) N 1 s( 36.18%)p 0.17( 6.02%)d 1.60( 57.80%) 28. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 29. (0.00000) RY*(13) N 1 s( 83.69%)p 0.00( 0.20%)d 0.19( 16.11%) 30. (0.00000) RY*(14) N 1 s( 9.49%)p 0.33( 3.10%)d 9.21( 87.41%) 31. (0.00000) RY*(15) N 1 s( 7.85%)p11.37( 89.29%)d 0.36( 2.85%) 32. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(17) N 1 s( 10.88%)p 7.60( 82.70%)d 0.59( 6.42%) 34. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(19) N 1 s( 0.00%)p 1.00( 97.73%)d 0.02( 2.27%) 36. (0.00000) RY*(20) N 1 s( 0.06%)p 1.43( 0.08%)d99.99( 99.87%) 37. (0.00000) RY*(21) N 1 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 38. (0.00000) RY*(22) N 1 s( 16.12%)p 0.04( 0.70%)d 5.16( 83.18%) 39. (0.00188) RY*( 1) O 2 s( 22.84%)p 3.10( 70.79%)d 0.28( 6.37%) -0.0000 0.0002 0.4778 -0.0088 0.0030 -0.0145 0.2056 0.0078 -0.0560 0.0116 0.8046 0.0116 -0.1206 0.0000 0.0000 0.0000 0.0000 0.2136 -0.0521 0.0000 0.0000 0.0000 0.0000 -0.0177 0.0925 -0.0045 0.0806 40. (0.00139) RY*( 2) O 2 s( 1.00%)p88.86( 88.80%)d10.20( 10.20%) -0.0000 -0.0089 0.0964 -0.0249 -0.0003 -0.0118 -0.8733 -0.2300 0.0976 0.0267 0.2440 0.0429 -0.0283 -0.0000 -0.0000 -0.0000 -0.0000 -0.2903 0.0935 -0.0000 -0.0000 -0.0000 -0.0000 0.0055 0.0529 -0.0760 0.0187 41. (0.00065) RY*( 3) O 2 s( 0.00%)p 1.00( 84.62%)d 0.18( 15.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 0.8737 -0.2522 0.1371 0.0000 0.0000 0.2162 -0.0798 -0.2622 -0.1789 0.0000 0.0000 0.0000 0.0000 42. (0.00066) RY*( 4) O 2 s( 1.30%)p 9.70( 12.65%)d65.97( 86.05%) -0.0000 0.0114 -0.0643 0.0937 -0.0022 -0.0238 -0.3307 0.0632 -0.0546 -0.0118 -0.0679 0.0155 0.0680 0.0000 0.0000 0.0000 0.0000 0.8145 -0.0071 0.0000 0.0000 0.0000 0.0000 0.4319 -0.0954 0.0362 0.0087 43. (0.00033) RY*( 5) O 2 s( 0.00%)p 1.00( 6.54%)d14.29( 93.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0316 -0.2158 0.1242 -0.0489 0.0000 0.0000 0.9319 -0.1975 -0.1142 0.1187 0.0000 0.0000 0.0000 0.0000 44. (0.00025) RY*( 6) O 2 s( 16.27%)p 1.83( 29.82%)d 3.31( 53.90%) 0.0000 -0.0022 0.3238 0.2397 -0.0204 0.0309 -0.0979 -0.1603 -0.0311 -0.0536 -0.3328 0.2358 -0.3031 -0.0000 -0.0000 -0.0000 -0.0000 0.3191 0.0096 -0.0000 -0.0000 -0.0000 -0.0000 -0.6386 0.1299 -0.0910 0.0646 45. (0.00003) RY*( 7) O 2 s( 0.85%)p74.07( 63.29%)d41.96( 35.86%) 46. (0.00002) RY*( 8) O 2 s( 0.65%)p80.28( 52.34%)d72.10( 47.01%) 47. (0.00000) RY*( 9) O 2 s( 14.13%)p 5.88( 83.05%)d 0.20( 2.82%) 48. (0.00001) RY*(10) O 2 s( 32.33%)p 1.13( 36.58%)d 0.96( 31.09%) 49. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 50. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 51. (0.00000) RY*(13) O 2 s( 90.80%)p 0.02( 2.03%)d 0.08( 7.16%) 52. (0.00000) RY*(14) O 2 s( 0.04%)p99.99( 11.70%)d99.99( 88.26%) 53. (0.00000) RY*(15) O 2 s( 0.46%)p99.99( 83.98%)d34.00( 15.56%) 54. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 55. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 5.37%)d17.61( 94.63%) 56. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 3.94%)d24.41( 96.06%) 57. (0.00000) RY*(19) O 2 s( 99.96%)p 0.00( 0.02%)d 0.00( 0.02%) 58. (0.00000) RY*(20) O 2 s( 0.94%)p 1.14( 1.07%)d99.99( 97.99%) 59. (0.00000) RY*(21) O 2 s( 18.18%)p 3.53( 64.17%)d 0.97( 17.65%) 60. (0.00000) RY*(22) O 2 s( 0.34%)p 1.34( 0.45%)d99.99( 99.21%) 61. (0.00120) RY*( 1) H 3 s( 93.71%)p 0.07( 6.29%) 0.0108 0.9680 -0.0014 0.1986 -0.1532 0.0000 62. (0.00075) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 63. (0.00048) RY*( 3) H 3 s( 88.17%)p 0.13( 11.83%) 0.0026 0.0193 0.9388 0.1509 0.3091 0.0000 64. (0.00023) RY*( 4) H 3 s( 12.30%)p 7.13( 87.70%) -0.0030 -0.0772 0.3421 -0.3045 -0.8856 -0.0000 65. (0.00000) RY*( 5) H 3 s( 5.90%)p15.96( 94.10%) 66. (0.00281) RY*( 1) O 4 s( 2.63%)p36.46( 95.84%)d 0.58( 1.53%) 0.0000 0.0023 0.1581 0.0357 -0.0000 0.0002 0.5531 -0.0173 0.0172 -0.0160 0.8068 0.0052 -0.0268 0.0000 0.0000 0.0000 0.0000 0.0326 -0.0408 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.1088 0.0202 -0.0020 67. (0.00247) RY*( 2) O 4 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.9633 -0.1264 0.0752 0.0000 0.0000 -0.0146 -0.1383 -0.1168 0.1316 0.0000 0.0000 0.0000 0.0000 68. (0.00105) RY*( 3) O 4 s( 35.80%)p 0.99( 35.37%)d 0.81( 28.83%) 0.0000 0.0002 -0.3336 0.4966 0.0057 -0.0104 -0.4354 0.0887 0.1731 -0.0140 0.3112 0.0033 -0.1708 -0.0000 -0.0000 -0.0000 -0.0000 0.4895 -0.0893 -0.0000 -0.0000 -0.0000 -0.0000 0.1997 -0.0200 0.0151 -0.0137 69. (0.00034) RY*( 4) O 4 s( 18.87%)p 2.30( 43.43%)d 2.00( 37.71%) -0.0000 -0.0161 0.3718 0.2207 -0.0382 -0.0372 -0.4796 -0.2186 -0.1746 0.0179 0.2778 -0.0797 0.2019 -0.0000 -0.0000 -0.0000 -0.0000 -0.5197 0.0700 -0.0000 -0.0000 -0.0000 -0.0000 0.3129 -0.0404 0.0429 -0.0266 70. (0.00023) RY*( 5) O 4 s( 0.00%)p 1.00( 2.58%)d37.72( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.1140 0.1115 0.0201 0.0000 0.0000 0.5892 -0.1629 0.7551 -0.1744 0.0000 0.0000 0.0000 0.0000 71. (0.00011) RY*( 6) O 4 s( 2.84%)p22.20( 63.13%)d11.96( 34.02%) 0.0000 0.0080 0.0575 0.1581 -0.0089 0.0383 -0.0530 -0.3600 0.1925 0.0069 0.0125 -0.6158 0.2847 -0.0000 -0.0000 -0.0000 -0.0000 0.1573 0.1036 -0.0000 -0.0000 -0.0000 -0.0000 -0.5260 0.0703 0.1517 0.0118 72. (0.00006) RY*( 7) O 4 s( 15.36%)p 4.12( 63.26%)d 1.39( 21.38%) 73. (0.00005) RY*( 8) O 4 s( 21.59%)p 0.92( 19.94%)d 2.71( 58.47%) 74. (0.00000) RY*( 9) O 4 s( 14.55%)p 5.43( 79.05%)d 0.44( 6.40%) 75. (0.00000) RY*(10) O 4 s( 36.76%)p 0.93( 34.03%)d 0.79( 29.20%) 76. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00( 98.42%)d 0.02( 1.58%) 77. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 78. (0.00000) RY*(13) O 4 s( 2.73%)p33.33( 91.04%)d 2.28( 6.23%) 79. (0.00000) RY*(14) O 4 s( 0.64%)p 3.48( 2.24%)d99.99( 97.11%) 80. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 81. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 2.50%)d39.04( 97.50%) 82. (0.00000) RY*(17) O 4 s( 99.85%)p 0.00( 0.12%)d 0.00( 0.03%) 83. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 1.19%)d83.13( 98.81%) 84. (0.00001) RY*(19) O 4 s( 38.94%)p 1.42( 55.20%)d 0.15( 5.85%) 85. (0.00000) RY*(20) O 4 s( 0.62%)p 1.80( 1.12%)d99.99( 98.26%) 86. (0.00000) RY*(21) O 4 s( 8.70%)p 1.96( 17.03%)d 8.53( 74.27%) 87. (0.00000) RY*(22) O 4 s( 0.05%)p 3.93( 0.19%)d99.99( 99.76%) 88. (0.00202) RY*( 1) O 5 s( 6.58%)p13.41( 88.28%)d 0.78( 5.14%) -0.0000 0.0036 0.0320 0.2545 0.0018 0.0008 -0.1539 -0.0100 -0.0732 -0.0166 0.9211 0.0427 -0.0567 0.0000 0.0000 0.0000 0.0000 -0.1409 0.1408 0.0000 0.0000 0.0000 0.0000 -0.0865 -0.0476 -0.0439 0.0062 89. (0.00172) RY*( 2) O 5 s( 0.00%)p 1.00( 91.97%)d 0.09( 8.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.9389 -0.1876 0.0547 0.0000 0.0000 0.0358 0.1651 -0.2052 0.0983 0.0000 0.0000 0.0000 0.0000 90. (0.00098) RY*( 3) O 5 s( 31.09%)p 1.50( 46.78%)d 0.71( 22.13%) -0.0000 -0.0008 -0.0353 0.5565 0.0050 0.0040 0.6268 -0.0406 -0.1772 -0.0125 -0.1511 0.1091 -0.0836 0.0000 0.0000 0.0000 0.0000 -0.4583 0.0371 0.0000 0.0000 0.0000 0.0000 -0.0715 0.0637 0.0154 -0.0223 91. (0.00031) RY*( 4) O 5 s( 5.18%)p 8.37( 43.36%)d 9.93( 51.45%) -0.0000 -0.0187 0.1174 0.1904 -0.0378 0.0544 0.4267 0.0803 0.3248 0.0163 0.1771 -0.2920 0.1407 0.0000 0.0000 0.0000 0.0000 0.4143 -0.0126 0.0000 0.0000 0.0000 0.0000 0.5752 -0.1060 -0.0138 -0.0212 92. (0.00027) RY*( 5) O 5 s( 0.00%)p 1.00( 11.08%)d 8.02( 88.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.1222 -0.3072 0.0388 0.0000 0.0000 -0.2356 0.1879 0.8760 -0.1758 0.0000 0.0000 0.0000 0.0000 93. (0.00028) RY*( 6) O 5 s( 7.52%)p 2.18( 16.42%)d10.11( 76.06%) 0.0000 0.0046 0.2514 0.1096 -0.0015 -0.0272 0.2450 0.2789 -0.1207 0.0435 0.0387 -0.0800 0.0359 -0.0000 -0.0000 -0.0000 -0.0000 0.5363 -0.1025 -0.0000 -0.0000 -0.0000 -0.0000 -0.6764 0.0670 -0.0200 0.0109 94. (0.00004) RY*( 7) O 5 s( 29.11%)p 2.21( 64.21%)d 0.23( 6.67%) 95. (0.00004) RY*( 8) O 5 s( 11.12%)p 3.23( 35.88%)d 4.77( 53.00%) 96. (0.00000) RY*( 9) O 5 s( 79.02%)p 0.13( 10.34%)d 0.13( 10.63%) 97. (0.00000) RY*(10) O 5 s( 5.08%)p 9.04( 45.96%)d 9.63( 48.95%) 98. (0.00000) RY*(11) O 5 s( 0.00%)p 1.00( 91.62%)d 0.09( 8.38%) 99. (0.00000) RY*(12) O 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 100. (0.00000) RY*(13) O 5 s( 9.10%)p 7.65( 69.58%)d 2.34( 21.32%) 101. (0.00000) RY*(14) O 5 s( 1.01%)p 4.58( 4.65%)d93.07( 94.34%) 102. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 103. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 4.22%)d22.72( 95.78%) 104. (0.00000) RY*(17) O 5 s( 99.81%)p 0.00( 0.12%)d 0.00( 0.08%) 105. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 106. (0.00001) RY*(19) O 5 s( 14.92%)p 4.70( 70.09%)d 1.00( 14.99%) 107. (0.00000) RY*(20) O 5 s( 0.05%)p99.99( 6.71%)d99.99( 93.24%) 108. (0.00000) RY*(21) O 5 s( 0.22%)p99.99( 97.75%)d 9.33( 2.03%) 109. (0.00000) RY*(22) O 5 s( 0.14%)p 5.49( 0.79%)d99.99( 99.06%) 110. (0.21743) BD*( 1) N 1 - O 2 ( 53.43%) 0.7310* N 1 s( 25.18%)p 2.97( 74.75%)d 0.00( 0.07%) 0.0000 0.5009 0.0297 0.0027 0.0003 -0.1445 0.0170 -0.0007 0.0033 -0.8519 0.0164 0.0150 0.0049 0.0000 0.0000 0.0000 0.0000 0.0086 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0060 -0.0060 -0.0017 ( 46.57%) -0.6824* O 2 s( 16.92%)p 4.89( 82.67%)d 0.02( 0.41%) -0.0000 0.4112 0.0015 -0.0078 -0.0001 0.1930 0.0077 -0.0103 0.0003 0.8881 -0.0225 -0.0110 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0366 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0360 -0.0036 -0.0379 0.0003 111. (0.61383) BD*( 1) N 1 - O 4 ( 60.48%) 0.7777* N 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0393 0.0075 0.0092 0.0000 0.0000 -0.0304 0.0017 0.0215 -0.0020 0.0000 0.0000 0.0000 0.0000 ( 39.52%) -0.6286* O 4 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0105 0.0053 -0.0024 0.0000 0.0000 0.0546 0.0011 -0.0402 -0.0003 0.0000 0.0000 0.0000 0.0000 112. (0.05051) BD*( 2) N 1 - O 4 ( 50.84%) 0.7131* N 1 s( 37.74%)p 1.65( 62.19%)d 0.00( 0.07%) 0.0001 0.6142 -0.0129 -0.0016 -0.0004 -0.6332 0.0347 0.0045 0.0011 0.4677 -0.0318 -0.0018 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0078 0.0026 -0.0055 -0.0066 ( 49.16%) -0.7011* O 4 s( 25.37%)p 2.92( 74.07%)d 0.02( 0.56%) 0.0000 0.5027 -0.0320 -0.0011 -0.0002 0.7002 -0.0267 -0.0060 -0.0006 -0.4994 0.0170 0.0047 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0619 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0203 0.0028 -0.0355 -0.0040 113. (0.05982) BD*( 1) N 1 - O 5 ( 50.60%) 0.7113* N 1 s( 37.10%)p 1.69( 62.83%)d 0.00( 0.06%) 0.0001 0.6091 -0.0099 -0.0018 -0.0001 0.7576 -0.0455 -0.0037 -0.0032 0.2276 -0.0213 0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0103 0.0052 0.0000 0.0000 0.0000 0.0000 0.0194 0.0075 -0.0066 -0.0048 ( 49.40%) -0.7029* O 5 s( 24.08%)p 3.13( 75.37%)d 0.02( 0.55%) -0.0000 0.4899 -0.0281 0.0039 -0.0000 -0.8378 0.0305 0.0070 0.0028 -0.2254 0.0085 0.0023 0.0010 0.0000 0.0000 0.0000 0.0000 0.0341 0.0029 0.0000 0.0000 0.0000 0.0000 0.0546 0.0060 -0.0360 -0.0038 114. (0.00721) BD*( 1) O 2 - H 3 ( 25.37%) 0.5037* O 2 s( 22.86%)p 3.36( 76.79%)d 0.02( 0.35%) 0.0001 -0.4780 0.0055 0.0077 -0.0000 -0.7840 0.0120 0.0020 0.0023 0.3901 -0.0297 0.0078 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0137 0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0458 -0.0033 0.0349 -0.0007 ( 74.63%) -0.8639* H 3 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0049 0.0004 0.0262 -0.0058 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - O 2 90.0 259.1 90.0 261.3 2.3 90.0 77.4 1.6 2. BD ( 1) N 1 - O 4 90.0 145.1 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) N 1 - O 4 90.0 145.1 90.0 143.8 1.3 -- -- -- 4. BD ( 1) N 1 - O 5 90.0 14.7 90.0 16.3 1.6 -- -- -- 5. BD ( 1) O 2 - H 3 90.0 335.9 90.0 334.4 1.5 -- -- -- 10. LP ( 1) O 2 -- -- 90.0 201.8 -- -- -- -- 11. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 1) O 4 -- -- 90.0 150.8 -- -- -- -- 13. LP ( 2) O 4 -- -- 90.0 56.0 -- -- -- -- 15. LP ( 2) O 5 -- -- 90.0 103.3 -- -- -- -- 16. LP ( 3) O 5 -- -- 0.0 0.0 -- -- -- -- 110. BD*( 1) N 1 - O 2 90.0 259.1 90.0 261.3 2.3 90.0 77.4 1.6 111. BD*( 1) N 1 - O 4 90.0 145.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - O 2 / 66. RY*( 1) O 4 1.11 1.63 0.038 1. BD ( 1) N 1 - O 2 / 88. RY*( 1) O 5 0.78 1.76 0.033 1. BD ( 1) N 1 - O 2 /110. BD*( 1) N 1 - O 2 1.01 0.98 0.030 2. BD ( 1) N 1 - O 4 / 16. LP ( 3) O 5 10.70 0.18 0.079 2. BD ( 1) N 1 - O 4 / 41. RY*( 3) O 2 0.54 1.49 0.025 2. BD ( 1) N 1 - O 4 / 89. RY*( 2) O 5 1.50 1.43 0.041 2. BD ( 1) N 1 - O 4 /111. BD*( 1) N 1 - O 4 9.29 0.33 0.060 3. BD ( 2) N 1 - O 4 /114. BD*( 1) O 2 - H 3 0.52 1.53 0.025 4. BD ( 1) N 1 - O 5 / 17. RY*( 1) N 1 0.85 2.12 0.038 4. BD ( 1) N 1 - O 5 /112. BD*( 2) N 1 - O 4 0.56 1.60 0.027 5. BD ( 1) O 2 - H 3 / 20. RY*( 4) N 1 0.58 3.14 0.038 5. BD ( 1) O 2 - H 3 /110. BD*( 1) N 1 - O 2 0.92 0.87 0.027 5. BD ( 1) O 2 - H 3 /112. BD*( 2) N 1 - O 4 3.96 1.24 0.063 6. CR ( 1) N 1 /110. BD*( 1) N 1 - O 2 0.81 14.56 0.102 7. CR ( 1) O 2 / 18. RY*( 2) N 1 0.88 20.31 0.120 7. CR ( 1) O 2 / 63. RY*( 3) H 3 0.55 20.94 0.096 8. CR ( 1) O 4 / 17. RY*( 1) N 1 2.77 19.93 0.211 8. CR ( 1) O 4 / 18. RY*( 2) N 1 1.93 20.24 0.177 8. CR ( 1) O 4 /110. BD*( 1) N 1 - O 2 0.52 19.04 0.094 8. CR ( 1) O 4 /113. BD*( 1) N 1 - O 5 1.22 19.38 0.140 9. CR ( 1) O 5 / 17. RY*( 1) N 1 4.46 19.94 0.267 9. CR ( 1) O 5 /112. BD*( 2) N 1 - O 4 1.19 19.42 0.137 10. LP ( 1) O 2 / 17. RY*( 1) N 1 1.26 1.72 0.042 10. LP ( 1) O 2 / 18. RY*( 2) N 1 0.61 2.03 0.031 10. LP ( 1) O 2 / 21. RY*( 5) N 1 0.51 3.30 0.037 10. LP ( 1) O 2 / 63. RY*( 3) H 3 0.82 2.65 0.042 10. LP ( 1) O 2 /113. BD*( 1) N 1 - O 5 4.06 1.16 0.062 11. LP ( 2) O 2 / 16. LP ( 3) O 5 0.80 0.06 0.011 11. LP ( 2) O 2 / 22. RY*( 6) N 1 1.42 2.46 0.054 11. LP ( 2) O 2 / 62. RY*( 2) H 3 1.13 2.24 0.046 11. LP ( 2) O 2 /111. BD*( 1) N 1 - O 4 31.03 0.21 0.083 12. LP ( 1) O 4 / 17. RY*( 1) N 1 6.64 1.79 0.097 12. LP ( 1) O 4 / 18. RY*( 2) N 1 3.03 2.10 0.071 12. LP ( 1) O 4 / 21. RY*( 5) N 1 0.89 3.38 0.049 12. LP ( 1) O 4 /110. BD*( 1) N 1 - O 2 1.65 0.90 0.036 12. LP ( 1) O 4 /113. BD*( 1) N 1 - O 5 5.54 1.24 0.075 13. LP ( 2) O 4 / 17. RY*( 1) N 1 1.15 1.29 0.036 13. LP ( 2) O 4 / 18. RY*( 2) N 1 1.43 1.59 0.044 13. LP ( 2) O 4 / 20. RY*( 4) N 1 1.30 2.66 0.055 13. LP ( 2) O 4 / 71. RY*( 6) O 4 0.59 1.71 0.029 13. LP ( 2) O 4 /110. BD*( 1) N 1 - O 2 38.47 0.39 0.111 13. LP ( 2) O 4 /113. BD*( 1) N 1 - O 5 18.19 0.73 0.106 14. LP ( 1) O 5 / 17. RY*( 1) N 1 10.35 1.80 0.122 14. LP ( 1) O 5 / 20. RY*( 4) N 1 0.92 3.18 0.049 14. LP ( 1) O 5 / 31. RY*( 15) N 1 0.64 4.87 0.050 14. LP ( 1) O 5 /110. BD*( 1) N 1 - O 2 1.18 0.91 0.031 14. LP ( 1) O 5 /112. BD*( 2) N 1 - O 4 5.70 1.29 0.077 15. LP ( 2) O 5 / 18. RY*( 2) N 1 2.15 1.60 0.054 15. LP ( 2) O 5 / 21. RY*( 5) N 1 1.19 2.88 0.054 15. LP ( 2) O 5 / 93. RY*( 6) O 5 0.81 1.88 0.036 15. LP ( 2) O 5 /110. BD*( 1) N 1 - O 2 35.62 0.40 0.108 15. LP ( 2) O 5 /112. BD*( 2) N 1 - O 4 16.14 0.77 0.102 16. LP ( 3) O 5 / 19. RY*( 3) N 1 1.93 2.89 0.077 16. LP ( 3) O 5 / 22. RY*( 6) N 1 0.72 2.40 0.043 16. LP ( 3) O 5 /102. RY*( 15) O 5 1.01 1.89 0.045 16. LP ( 3) O 5 /111. BD*( 1) N 1 - O 4 171.29 0.15 0.147 110. BD*( 1) N 1 - O 2 / 18. RY*( 2) N 1 0.78 1.20 0.081 110. BD*( 1) N 1 - O 2 / 25. RY*( 9) N 1 0.60 3.15 0.118 110. BD*( 1) N 1 - O 2 / 26. RY*( 10) N 1 0.71 1.20 0.079 110. BD*( 1) N 1 - O 2 / 39. RY*( 1) O 2 1.02 0.83 0.078 111. BD*( 1) N 1 - O 4 / 19. RY*( 3) N 1 2.47 2.74 0.132 111. BD*( 1) N 1 - O 4 / 67. RY*( 2) O 4 1.84 1.06 0.071 111. BD*( 1) N 1 - O 4 / 80. RY*( 15) O 4 1.09 1.74 0.070 111. BD*( 1) N 1 - O 4 / 89. RY*( 2) O 5 0.85 1.10 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HNO3) 1. BD ( 1) N 1 - O 2 1.99349 -0.93002 110(g),66(v),88(v) 2. BD ( 1) N 1 - O 4 1.99765 -0.51724 16(v),111(g),89(v),41(v) 3. BD ( 2) N 1 - O 4 1.99648 -1.19836 114(v),113(g) 4. BD ( 1) N 1 - O 5 1.99671 -1.17533 17(g),112(g) 5. BD ( 1) O 2 - H 3 1.98960 -0.81403 112(v),110(g),20(v) 6. CR ( 1) N 1 1.99973 -14.50731 110(g) 7. CR ( 1) O 2 1.99979 -19.05345 18(v),63(v) 8. CR ( 1) O 4 1.99975 -18.98665 17(v),18(v),113(v),110(v) 9. CR ( 1) O 5 1.99977 -18.99111 17(v),112(v) 10. LP ( 1) O 2 1.98755 -0.77010 113(v),17(v),63(v),18(v) 21(v) 11. LP ( 2) O 2 1.87956 -0.39197 111(v),16(r),22(v),62(v) 12. LP ( 1) O 4 1.97926 -0.84818 17(v),113(v),18(v),110(v) 21(v) 13. LP ( 2) O 4 1.83948 -0.33947 110(v),113(v),18(v),20(v) 17(v),71(g) 14. LP ( 1) O 5 1.97891 -0.85835 17(v),112(v),110(v),20(v) 31(v) 15. LP ( 2) O 5 1.85256 -0.34693 110(v),112(v),18(v),21(v) 93(g) 16. LP ( 3) O 5 1.49621 -0.33266 111(v),19(v),102(g),22(v) 17. RY*( 1) N 1 0.01981 0.94617 18. RY*( 2) N 1 0.01246 1.25513 19. RY*( 3) N 1 0.00450 2.55805 20. RY*( 4) N 1 0.00254 2.32469 21. RY*( 5) N 1 0.00228 2.52995 22. RY*( 6) N 1 0.00182 2.06436 23. RY*( 7) N 1 0.00040 1.86674 24. RY*( 8) N 1 0.00011 3.96943 25. RY*( 9) N 1 0.00003 3.19838 26. RY*( 10) N 1 0.00003 1.25217 27. RY*( 11) N 1 0.00002 4.06803 28. RY*( 12) N 1 0.00000 3.41301 29. RY*( 13) N 1 0.00000 27.90651 30. RY*( 14) N 1 0.00000 4.14262 31. RY*( 15) N 1 0.00000 4.01105 32. RY*( 16) N 1 0.00000 4.24263 33. RY*( 17) N 1 0.00000 3.92383 34. RY*( 18) N 1 0.00000 4.43595 35. RY*( 19) N 1 0.00000 0.68069 36. RY*( 20) N 1 0.00000 4.60516 37. RY*( 21) N 1 0.00000 0.49254 38. RY*( 22) N 1 0.00000 3.41087 39. RY*( 1) O 2 0.00188 0.88031 40. RY*( 2) O 2 0.00139 0.69644 41. RY*( 3) O 2 0.00065 0.97274 42. RY*( 4) O 2 0.00066 1.52067 43. RY*( 5) O 2 0.00033 1.52925 44. RY*( 6) O 2 0.00025 2.05391 45. RY*( 7) O 2 0.00003 1.74590 46. RY*( 8) O 2 0.00002 2.17752 47. RY*( 9) O 2 0.00000 4.59011 48. RY*( 10) O 2 0.00001 1.76059 49. RY*( 11) O 2 0.00000 0.74338 50. RY*( 12) O 2 0.00000 4.59898 51. RY*( 13) O 2 0.00000 1.18100 52. RY*( 14) O 2 0.00000 6.08910 53. RY*( 15) O 2 0.00000 4.55277 54. RY*( 16) O 2 0.00000 6.46327 55. RY*( 17) O 2 0.00000 1.48768 56. RY*( 18) O 2 0.00000 6.42449 57. RY*( 19) O 2 0.00000 49.45942 58. RY*( 20) O 2 0.00000 6.62972 59. RY*( 21) O 2 0.00000 1.37739 60. RY*( 22) O 2 0.00000 6.63883 61. RY*( 1) H 3 0.00120 0.99076 62. RY*( 2) H 3 0.00075 1.84555 63. RY*( 3) H 3 0.00048 1.88440 64. RY*( 4) H 3 0.00023 1.99078 65. RY*( 5) H 3 0.00000 2.56658 66. RY*( 1) O 4 0.00281 0.69557 67. RY*( 2) O 4 0.00247 0.87566 68. RY*( 3) O 4 0.00105 1.77607 69. RY*( 4) O 4 0.00034 1.53377 70. RY*( 5) O 4 0.00023 1.52931 71. RY*( 6) O 4 0.00011 1.37125 72. RY*( 7) O 4 0.00006 1.94643 73. RY*( 8) O 4 0.00005 1.33513 74. RY*( 9) O 4 0.00000 3.99225 75. RY*( 10) O 4 0.00000 2.00735 76. RY*( 11) O 4 0.00000 0.79678 77. RY*( 12) O 4 0.00000 4.77803 78. RY*( 13) O 4 0.00000 4.59766 79. RY*( 14) O 4 0.00000 6.59346 80. RY*( 15) O 4 0.00000 1.56042 81. RY*( 16) O 4 0.00000 6.53617 82. RY*( 17) O 4 0.00000 49.62512 83. RY*( 18) O 4 0.00000 6.53778 84. RY*( 19) O 4 0.00001 0.83451 85. RY*( 20) O 4 0.00000 6.71384 86. RY*( 21) O 4 0.00000 1.70614 87. RY*( 22) O 4 0.00000 6.72668 88. RY*( 1) O 5 0.00202 0.83320 89. RY*( 2) O 5 0.00172 0.91535 90. RY*( 3) O 5 0.00098 1.32343 91. RY*( 4) O 5 0.00031 1.99743 92. RY*( 5) O 5 0.00027 1.59006 93. RY*( 6) O 5 0.00028 1.53343 94. RY*( 7) O 5 0.00004 2.80765 95. RY*( 8) O 5 0.00004 1.52944 96. RY*( 9) O 5 0.00000 1.51092 97. RY*( 10) O 5 0.00000 1.40120 98. RY*( 11) O 5 0.00000 0.62636 99. RY*( 12) O 5 0.00000 4.90062 100. RY*( 13) O 5 0.00000 3.72363 101. RY*( 14) O 5 0.00000 6.41340 102. RY*( 15) O 5 0.00000 1.55966 103. RY*( 16) O 5 0.00000 6.43818 104. RY*( 17) O 5 0.00000 49.44259 105. RY*( 18) O 5 0.00000 6.55410 106. RY*( 19) O 5 0.00001 0.88988 107. RY*( 20) O 5 0.00000 6.44894 108. RY*( 21) O 5 0.00000 4.86473 109. RY*( 22) O 5 0.00000 6.67132 110. BD*( 1) N 1 - O 2 0.21743 0.05120 39(g),18(g),26(g),25(g) 111. BD*( 1) N 1 - O 4 0.61383 -0.18284 16(v),19(g),67(g),80(g) 89(v) 112. BD*( 2) N 1 - O 4 0.05051 0.42679 113. BD*( 1) N 1 - O 5 0.05982 0.39303 114. BD*( 1) O 2 - H 3 0.00721 0.33334 ------------------------------- Total Lewis 30.98650 ( 96.8328%) Valence non-Lewis 0.94880 ( 2.9650%) Rydberg non-Lewis 0.06470 ( 0.2022%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\H1N1O3\ESSELMAN\04-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\HO3N nitri c acid\\0,1\N\O,1,1.412137009\H,2,0.973120634,1,103.1189791\O,1,1.1949 54306,2,113.9541406,3,180.,0\O,1,1.21047667,2,115.6842657,3,0.,0\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-280.9873519\RMSD=8.660e-09\Dipole= 0.5908931,0.,0.7156464\Quadrupole=-0.8865382,0.6464926,0.2400457,0.,2. 2825638,0.\PG=CS [SG(H1N1O3)]\\@ The archive entry for this job was punched. In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 1 minutes 20.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:31:34 2026.