Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124589/Gau-23596.inp" -scrdir="/scratch/webmo-13362/124589/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23597. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------- 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 1.3786 B2 0.97046 B3 1.18746 B4 1.203 A1 103.65785 A2 114.32217 A3 115.82798 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 1.378600 3 1 0 0.943014 0.000000 1.607747 4 8 0 -1.082064 0.000000 -0.489075 5 8 0 1.082831 0.000000 -0.524113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.378600 0.000000 3 H 1.863900 0.970455 0.000000 4 O 1.187458 2.158488 2.915064 0.000000 5 O 1.203003 2.189255 2.136440 2.165178 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 0.144668 0.000000 2 8 0 -0.282650 -1.204645 0.000000 3 1 0 0.593350 -1.622267 0.000000 4 8 0 -0.958804 0.845205 0.000000 5 8 0 1.167285 0.435638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2715991 12.4407028 6.4213629 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 127.6700935569 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= 1.46D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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=32678290. 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(RM062X) = -280.873421369 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0027 ********************************************************************** 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 -- -19.74036 -19.70430 -19.70182 -15.08642 -1.45628 Alpha occ. eigenvalues -- -1.25251 -1.23035 -0.81799 -0.70353 -0.69618 Alpha occ. eigenvalues -- -0.66229 -0.58371 -0.47452 -0.45294 -0.42506 Alpha occ. eigenvalues -- -0.42097 Alpha virt. eigenvalues -- -0.03326 0.01244 0.06710 0.08154 0.10020 Alpha virt. eigenvalues -- 0.11399 0.13521 0.18108 0.19038 0.19754 Alpha virt. eigenvalues -- 0.20562 0.22751 0.25422 0.27377 0.28471 Alpha virt. eigenvalues -- 0.29330 0.31326 0.37150 0.39608 0.40364 Alpha virt. eigenvalues -- 0.46425 0.54131 0.72775 0.79857 0.84192 Alpha virt. eigenvalues -- 0.89478 0.93773 0.96471 1.00272 1.03062 Alpha virt. eigenvalues -- 1.04043 1.04877 1.06204 1.09410 1.10899 Alpha virt. eigenvalues -- 1.14321 1.16638 1.28382 1.31686 1.37926 Alpha virt. eigenvalues -- 1.53095 1.54293 1.54392 1.57716 1.58688 Alpha virt. eigenvalues -- 1.63484 1.72467 1.77082 1.82061 1.91510 Alpha virt. eigenvalues -- 1.91661 1.99035 2.05157 2.17929 2.30943 Alpha virt. eigenvalues -- 2.36088 2.48067 2.53372 2.57658 2.71148 Alpha virt. eigenvalues -- 2.77291 2.98061 3.73442 4.18493 4.41901 Alpha virt. eigenvalues -- 4.65428 4.69231 4.69842 4.86844 4.93464 Alpha virt. eigenvalues -- 4.99157 5.07564 5.11373 5.23192 5.34244 Alpha virt. eigenvalues -- 5.50778 5.73757 6.13124 6.35648 6.69340 Alpha virt. eigenvalues -- 6.70501 6.73062 6.73829 6.73942 6.83380 Alpha virt. eigenvalues -- 6.91290 6.91520 6.91724 6.99703 7.07270 Alpha virt. eigenvalues -- 7.12400 7.17225 7.19798 7.24750 35.51974 Alpha virt. eigenvalues -- 49.90924 50.04407 50.07994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.74036 -19.70430 -19.70182 -15.08642 -1.45628 1 1 N 1S 0.00001 0.00002 0.00002 0.55896 -0.09150 2 2S -0.00004 -0.00003 -0.00003 0.46586 -0.14777 3 2PX 0.00000 -0.00017 0.00018 -0.00007 0.00061 4 2PY -0.00002 0.00013 0.00005 -0.00045 0.01826 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00014 0.00044 0.00040 0.00978 0.41793 7 3PX -0.00013 -0.00008 0.00017 0.00007 0.00023 8 3PY -0.00044 0.00008 0.00008 0.00113 0.01978 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00341 0.00260 0.00292 0.00053 0.14314 11 4PX -0.00054 -0.00296 0.00324 -0.00005 0.00270 12 4PY -0.00210 0.00142 0.00021 0.00170 -0.00486 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00461 -0.00435 -0.00412 -0.00400 0.11410 15 5PX 0.00091 0.00251 -0.00305 -0.00015 0.00235 16 5PY 0.00289 -0.00197 -0.00106 0.00031 -0.00109 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00002 0.00002 0.00001 -0.00038 -0.01109 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 -0.00012 0.00006 0.00014 0.00016 0.00502 22 6D-2 0.00008 -0.00011 0.00005 -0.00009 -0.00264 23 7D 0 -0.00051 -0.00010 -0.00015 -0.00052 -0.00844 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 0.00022 -0.00044 -0.00083 0.00084 0.00396 27 7D-2 -0.00031 0.00077 -0.00029 -0.00044 -0.00211 28 2 O 1S 0.55286 0.00022 0.00023 -0.00003 -0.03924 29 2S 0.46951 0.00021 0.00021 -0.00006 -0.06426 30 2PX 0.00136 -0.00001 0.00002 0.00002 0.01367 31 2PY 0.00082 0.00006 0.00004 0.00009 0.02677 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00916 -0.00012 -0.00005 0.00026 0.18076 34 3PX -0.00023 -0.00002 -0.00006 0.00002 0.02314 35 3PY -0.00017 -0.00027 -0.00022 0.00018 0.04568 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00713 -0.00026 -0.00065 0.00020 0.12965 38 4PX -0.00037 0.00081 -0.00103 0.00006 0.01240 39 4PY -0.00198 -0.00045 -0.00004 0.00018 0.02453 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00750 -0.00034 -0.00049 0.00235 -0.06438 42 5PX 0.00061 -0.00049 0.00058 0.00057 -0.01353 43 5PY 0.00136 0.00006 -0.00028 0.00032 -0.01261 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00022 0.00003 0.00001 -0.00005 -0.00255 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 -0.00016 -0.00003 0.00002 -0.00010 -0.00199 49 6D-2 0.00000 -0.00003 0.00005 0.00006 0.00067 50 7D 0 0.00036 -0.00007 0.00005 0.00011 -0.00631 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 0.00042 0.00030 -0.00005 0.00018 -0.00689 54 7D-2 -0.00025 0.00012 -0.00034 -0.00013 0.00523 55 3 H 1S 0.00011 -0.00012 -0.00004 -0.00010 0.02454 56 2S 0.00011 -0.00014 0.00041 0.00010 0.01163 57 3S -0.00093 -0.00001 -0.00032 -0.00080 0.01754 58 4PX 0.00032 0.00009 -0.00004 0.00001 -0.00566 59 4PY -0.00006 0.00002 0.00006 0.00008 0.00284 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4 O 1S -0.00021 0.55284 0.00408 -0.00008 -0.05293 62 2S -0.00016 0.46950 0.00348 -0.00010 -0.08648 63 2PX 0.00003 0.00150 0.00004 0.00030 0.04358 64 2PY -0.00002 -0.00110 0.00000 -0.00023 -0.03146 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00019 0.00934 -0.00007 0.00056 0.24404 67 3PX -0.00020 -0.00014 -0.00013 -0.00056 0.06791 68 3PY 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55 3 H 1S 0.25772 56 2S 0.33323 57 3S 0.05628 58 4PX 0.02692 59 4PY 0.01303 60 4PZ 0.01801 61 4 O 1S 1.08669 62 2S 0.90776 63 2PX 0.30428 64 2PY 0.34387 65 2PZ 0.29168 66 3S 1.02293 67 3PX 0.65418 68 3PY 0.71689 69 3PZ 0.62725 70 4S 0.93513 71 4PX 0.36863 72 4PY 0.45818 73 4PZ 0.47726 74 5S -0.11345 75 5PX -0.00153 76 5PY 0.00540 77 5PZ 0.00375 78 6D 0 0.00077 79 6D+1 0.00072 80 6D-1 0.00040 81 6D+2 0.00097 82 6D-2 0.00233 83 7D 0 0.00294 84 7D+1 0.01073 85 7D-1 0.00595 86 7D+2 0.00729 87 7D-2 0.01006 88 5 O 1S 1.08669 89 2S 0.90777 90 2PX 0.25586 91 2PY 0.38360 92 2PZ 0.30048 93 3S 1.01904 94 3PX 0.57150 95 3PY 0.78333 96 3PZ 0.64218 97 4S 0.93884 98 4PX 0.26793 99 4PY 0.57748 100 4PZ 0.50093 101 5S -0.09917 102 5PX -0.00973 103 5PY 0.01872 104 5PZ 0.01069 105 6D 0 0.00072 106 6D+1 0.00093 107 6D-1 0.00007 108 6D+2 0.00197 109 6D-2 0.00108 110 7D 0 0.00306 111 7D+1 0.01413 112 7D-1 0.00123 113 7D+2 0.01004 114 7D-2 0.00750 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.775432 0.244482 0.011678 0.434917 0.378236 2 O 0.244482 7.819734 0.264877 -0.101259 -0.105710 3 H 0.011678 0.264877 0.414750 0.009667 0.004215 4 O 0.434917 -0.101259 0.009667 7.860499 -0.072766 5 O 0.378236 -0.105710 0.004215 -0.072766 7.992910 Mulliken charges: 1 1 N 0.155255 2 O -0.122124 3 H 0.294814 4 O -0.131060 5 O -0.196885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.155255 2 O 0.172690 4 O -0.131060 5 O -0.196885 Electronic spatial extent (au): = 195.1397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0737 Y= -2.2888 Z= 0.0000 Tot= 2.5281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5013 YY= -20.4477 ZZ= -21.2285 XY= -2.5057 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4422 YY= 1.6114 ZZ= 0.8307 XY= -2.5057 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3328 YYY= -8.5344 ZZZ= 0.0000 XYY= 4.7645 XXY= -2.7017 XXZ= 0.0000 XZZ= 0.1101 YZZ= 0.2666 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.0690 YYYY= -90.6912 ZZZZ= -16.3824 XXXY= -0.7737 XXXZ= 0.0000 YYYX= -6.7404 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.7536 XXZZ= -18.8674 YYZZ= -20.3403 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1470 N-N= 1.276700935569D+02 E-N=-9.172514899002D+02 KE= 2.801157013456D+02 Symmetry A' KE= 2.666714222978D+02 Symmetry A" KE= 1.344427904779D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.740361 29.226703 2 O -19.704305 29.226149 3 O -19.701817 29.226439 4 O -15.086425 22.136880 5 O -1.456280 2.530615 6 O -1.252506 2.814923 7 O -1.230346 2.798050 8 O -0.817989 2.551249 9 O -0.703533 2.619163 10 O -0.696183 1.850328 11 O -0.662290 2.588611 12 O -0.583711 2.415144 13 O -0.474523 2.451828 14 O -0.452939 2.522829 15 O -0.425062 2.419983 16 O -0.420975 2.678955 17 V -0.033261 2.696135 18 V 0.012437 0.621954 19 V 0.067103 0.445519 20 V 0.081536 0.413845 21 V 0.100205 0.450326 22 V 0.113987 2.004342 23 V 0.135206 0.599870 24 V 0.181079 0.468095 25 V 0.190381 0.500936 26 V 0.197545 1.539467 27 V 0.205620 0.490840 28 V 0.227506 0.967814 29 V 0.254222 0.486661 30 V 0.273765 0.435326 31 V 0.284710 0.511130 32 V 0.293300 0.677837 33 V 0.313261 1.520316 34 V 0.371497 1.813031 35 V 0.396082 2.188354 36 V 0.403636 1.163312 37 V 0.464250 2.683783 38 V 0.541310 2.476989 39 V 0.727751 1.949898 40 V 0.798570 2.059630 41 V 0.841922 1.900995 42 V 0.894779 2.459038 43 V 0.937727 1.962654 44 V 0.964710 2.283904 45 V 1.002721 2.022829 46 V 1.030622 2.170315 47 V 1.040430 2.217173 48 V 1.048771 2.408478 49 V 1.062037 2.727483 50 V 1.094098 2.287750 51 V 1.108995 2.341663 52 V 1.143207 2.468280 53 V 1.166385 2.635878 54 V 1.283820 2.200374 55 V 1.316859 2.583847 56 V 1.379262 2.652693 57 V 1.530947 2.383879 58 V 1.542933 2.436289 59 V 1.543919 3.700244 60 V 1.577161 3.597385 61 V 1.586885 3.874394 62 V 1.634839 3.164320 63 V 1.724667 3.037768 64 V 1.770821 3.565643 65 V 1.820611 3.533888 66 V 1.915099 3.201118 67 V 1.916613 3.042851 68 V 1.990349 2.798701 69 V 2.051566 3.355088 70 V 2.179288 3.124488 71 V 2.309426 4.133444 72 V 2.360877 3.272061 73 V 2.480674 4.134724 74 V 2.533717 4.091354 75 V 2.576584 4.049157 76 V 2.711482 4.601918 77 V 2.772910 4.491578 78 V 2.980614 4.978171 79 V 3.734424 8.920479 80 V 4.184928 9.922945 81 V 4.419007 10.517624 82 V 4.654278 7.565742 83 V 4.692315 7.409568 84 V 4.698425 8.190511 85 V 4.868443 8.811063 86 V 4.934644 8.263769 87 V 4.991566 11.789835 88 V 5.075644 11.617473 89 V 5.113726 11.803528 90 V 5.231915 11.182940 91 V 5.342435 11.459512 92 V 5.507782 11.822064 93 V 5.737573 12.090880 94 V 6.131242 12.346583 95 V 6.356476 12.092199 96 V 6.693403 10.166833 97 V 6.705010 10.187226 98 V 6.730622 10.266872 99 V 6.738292 10.233769 100 V 6.739422 10.244042 101 V 6.833795 10.336882 102 V 6.912897 10.409255 103 V 6.915204 10.489534 104 V 6.917239 10.413816 105 V 6.997028 10.574120 106 V 7.072695 10.575056 107 V 7.124001 10.689074 108 V 7.172253 10.723760 109 V 7.197982 10.918211 110 V 7.247501 10.910235 111 V 35.519739 89.067389 112 V 49.909237 123.738159 113 V 50.044066 123.701970 114 V 50.079942 123.696703 Total kinetic energy from orbitals= 2.801157013456D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124589/Gau-23597.EIn" output file "/scratch/webmo-13362/124589/Gau-23597.EOu" message file "/scratch/webmo-13362/124589/Gau-23597.EMs" fchk file "/scratch/webmo-13362/124589/Gau-23597.EFC" mat. el file "/scratch/webmo-13362/124589/Gau-23597.EUF" Writing Wrt12E file "/scratch/webmo-13362/124589/Gau-23597.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 6555 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Nitric Acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -15.08640 2 N 1 s Val( 2s) 1.02776 -0.50136 3 N 1 s Ryd( 3s) 0.00176 0.97944 4 N 1 s Ryd( 4s) 0.00004 18.16051 5 N 1 s Ryd( 5s) 0.00001 15.55880 6 N 1 px Val( 2p) 1.02200 -0.28187 7 N 1 px Ryd( 3p) 0.01867 1.04510 8 N 1 px Ryd( 4p) 0.00007 4.09919 9 N 1 px Ryd( 5p) 0.00001 5.11614 10 N 1 py Val( 2p) 1.00316 -0.32031 11 N 1 py Ryd( 3p) 0.00829 1.03637 12 N 1 py Ryd( 4p) 0.00006 2.44658 13 N 1 py Ryd( 5p) 0.00001 4.05453 14 N 1 pz Val( 2p) 1.12590 -0.38476 15 N 1 pz Ryd( 3p) 0.00189 0.90452 16 N 1 pz Ryd( 5p) 0.00001 1.00690 17 N 1 pz Ryd( 4p) 0.00001 2.85152 18 N 1 dxy Ryd( 3d) 0.00512 2.27663 19 N 1 dxy Ryd( 4d) 0.00017 4.95313 20 N 1 dxz Ryd( 3d) 0.00738 1.97567 21 N 1 dxz Ryd( 4d) 0.00008 4.25581 22 N 1 dyz Ryd( 3d) 0.00323 1.85881 23 N 1 dyz Ryd( 4d) 0.00007 4.23063 24 N 1 dx2y2 Ryd( 3d) 0.00694 2.30978 25 N 1 dx2y2 Ryd( 4d) 0.00012 4.96758 26 N 1 dz2 Ryd( 3d) 0.00068 2.04092 27 N 1 dz2 Ryd( 4d) 0.00005 4.40466 28 O 2 s Cor( 1s) 2.00000 -19.74014 29 O 2 s Val( 2s) 1.73517 -0.94462 30 O 2 s Ryd( 3s) 0.00044 1.71591 31 O 2 s Ryd( 4s) 0.00009 2.87909 32 O 2 s Ryd( 5s) 0.00000 48.18380 33 O 2 px Val( 2p) 1.67204 -0.44206 34 O 2 px Ryd( 3p) 0.00134 0.58504 35 O 2 px Ryd( 4p) 0.00036 0.85628 36 O 2 px Ryd( 5p) 0.00001 5.42973 37 O 2 py Val( 2p) 1.21249 -0.35753 38 O 2 py Ryd( 3p) 0.00275 0.47806 39 O 2 py Ryd( 4p) 0.00021 0.78159 40 O 2 py Ryd( 5p) 0.00001 5.39762 41 O 2 pz Val( 2p) 1.88381 -0.46997 42 O 2 pz Ryd( 3p) 0.00152 0.48304 43 O 2 pz Ryd( 4p) 0.00008 0.87429 44 O 2 pz Ryd( 5p) 0.00002 4.86857 45 O 2 dxy Ryd( 3d) 0.00288 2.04792 46 O 2 dxy Ryd( 4d) 0.00003 6.96800 47 O 2 dxz Ryd( 3d) 0.00308 1.57206 48 O 2 dxz Ryd( 4d) 0.00001 6.68075 49 O 2 dyz Ryd( 3d) 0.00110 1.74297 50 O 2 dyz Ryd( 4d) 0.00001 6.77635 51 O 2 dx2y2 Ryd( 3d) 0.00498 2.10592 52 O 2 dx2y2 Ryd( 4d) 0.00003 7.01120 53 O 2 dz2 Ryd( 3d) 0.00317 1.81048 54 O 2 dz2 Ryd( 4d) 0.00001 6.81966 55 H 3 s Val( 1s) 0.50075 0.08351 56 H 3 s Ryd( 2s) 0.00074 1.22073 57 H 3 s Ryd( 3s) 0.00033 1.65056 58 H 3 px Ryd( 2p) 0.00066 2.52466 59 H 3 py Ryd( 2p) 0.00042 2.05859 60 H 3 pz Ryd( 2p) 0.00094 1.73986 61 O 4 s Cor( 1s) 2.00000 -19.70345 62 O 4 s Val( 2s) 1.73471 -0.84499 63 O 4 s Ryd( 3s) 0.00101 1.73308 64 O 4 s Ryd( 4s) 0.00004 6.62489 65 O 4 s Ryd( 5s) 0.00000 41.83947 66 O 4 px Val( 2p) 1.48211 -0.34427 67 O 4 px Ryd( 3p) 0.00207 0.56886 68 O 4 px Ryd( 4p) 0.00015 1.02759 69 O 4 px Ryd( 5p) 0.00004 5.28091 70 O 4 py Val( 2p) 1.64419 -0.37105 71 O 4 py Ryd( 3p) 0.00226 0.57267 72 O 4 py Ryd( 4p) 0.00017 1.05156 73 O 4 py Ryd( 5p) 0.00002 5.15422 74 O 4 pz Val( 2p) 1.45172 -0.35638 75 O 4 pz Ryd( 3p) 0.00214 0.54100 76 O 4 pz Ryd( 4p) 0.00010 1.05080 77 O 4 pz Ryd( 5p) 0.00004 4.78389 78 O 4 dxy Ryd( 3d) 0.00488 2.17763 79 O 4 dxy Ryd( 4d) 0.00003 6.91575 80 O 4 dxz Ryd( 3d) 0.00351 1.84276 81 O 4 dxz Ryd( 4d) 0.00002 6.73094 82 O 4 dyz Ryd( 3d) 0.00227 1.77157 83 O 4 dyz Ryd( 4d) 0.00002 6.66540 84 O 4 dx2y2 Ryd( 3d) 0.00468 2.10312 85 O 4 dx2y2 Ryd( 4d) 0.00003 6.97149 86 O 4 dz2 Ryd( 3d) 0.00145 1.86910 87 O 4 dz2 Ryd( 4d) 0.00001 6.73026 88 O 5 s Cor( 1s) 2.00000 -19.70098 89 O 5 s Val( 2s) 1.74626 -0.85666 90 O 5 s Ryd( 3s) 0.00081 1.67215 91 O 5 s Ryd( 4s) 0.00020 2.77616 92 O 5 s Ryd( 5s) 0.00000 45.06828 93 O 5 px Val( 2p) 1.29701 -0.31390 94 O 5 px Ryd( 3p) 0.00165 0.55353 95 O 5 px Ryd( 4p) 0.00016 0.84781 96 O 5 px Ryd( 5p) 0.00006 5.53511 97 O 5 py Val( 2p) 1.82899 -0.40844 98 O 5 py Ryd( 3p) 0.00209 0.54310 99 O 5 py Ryd( 4p) 0.00015 0.93365 100 O 5 py Ryd( 5p) 0.00001 5.17532 101 O 5 pz Val( 2p) 1.50337 -0.36579 102 O 5 pz Ryd( 3p) 0.00178 0.52142 103 O 5 pz Ryd( 4p) 0.00016 0.89216 104 O 5 pz Ryd( 5p) 0.00003 4.94160 105 O 5 dxy Ryd( 3d) 0.00445 2.08465 106 O 5 dxy Ryd( 4d) 0.00003 6.96554 107 O 5 dxz Ryd( 3d) 0.00493 1.90224 108 O 5 dxz Ryd( 4d) 0.00003 6.81000 109 O 5 dyz Ryd( 3d) 0.00072 1.66828 110 O 5 dyz Ryd( 4d) 0.00001 6.60750 111 O 5 dx2y2 Ryd( 3d) 0.00496 2.14026 112 O 5 dx2y2 Ryd( 4d) 0.00004 6.93337 113 O 5 dz2 Ryd( 3d) 0.00142 1.84008 114 O 5 dz2 Ryd( 4d) 0.00001 6.74220 Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.76649 2.00000 4.17883 0.05468 6.23351 O 2 -0.52564 2.00000 6.50350 0.02214 8.52564 H 3 0.49616 0.00000 0.50075 0.00309 0.50384 O 4 -0.33768 2.00000 6.31273 0.02495 8.33768 O 5 -0.39934 2.00000 6.37563 0.02371 8.39934 ==================================================================== * Total * 0.00000 7.99999 23.87144 0.12857 32.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9998% of 8) Valence 23.87144 ( 99.4643% of 24) Natural Minimal Basis 31.87143 ( 99.5982% of 32) Natural Rydberg Basis 0.12857 ( 0.4018% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.03)2p( 3.15)3p( 0.03)3d( 0.02) O 2 [core]2s( 1.74)2p( 4.77)3p( 0.01)3d( 0.02) H 3 1s( 0.50) O 4 [core]2s( 1.73)2p( 4.58)3p( 0.01)3d( 0.02) O 5 [core]2s( 1.75)2p( 4.63)3p( 0.01)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 28.97542 3.02458 4 5 0 7 5 5 2 2 1.88 28.92452 3.07548 4 3 0 9 5 5 3 2 1.87 29.11303 2.88697 4 3 0 9 4 4 4 2 1.85 30.99953 1.00047 4 5 0 7 1 2 5 2 1.51 30.99953 1.00047 4 5 0 7 1 2 6 2 1.50 30.55429 1.44571 4 4 0 8 0 3 7 2 1.45 30.01453 1.98547 4 3 0 9 0 3 8 2 1.85 30.99953 1.00047 4 5 0 7 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 22.99955 ( 95.831% of 24) ================== ============================= Total Lewis 30.99953 ( 96.874% of 32) ----------------------------------------------------- Valence non-Lewis 0.92756 ( 2.899% of 32) Rydberg non-Lewis 0.07290 ( 0.228% of 32) ================== ============================= Total non-Lewis 1.00047 ( 3.126% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 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 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 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 0.0000 0.0000 3. (2.00000) CR ( 1) O 4 s(100.00%) 1.0000 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 0.0000 0.0000 4. (2.00000) CR ( 1) O 5 s(100.00%) 1.0000 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 0.0000 0.0000 5. (1.98722) LP ( 1) O 2 s( 57.70%)p 0.73( 42.21%)d 0.00( 0.09%) 0.0000 0.7596 0.0018 0.0034 -0.0001 -0.6041 -0.0006 0.0029 -0.0017 -0.2392 -0.0007 0.0016 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0211 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0007 0.0086 0.0004 6. (1.88855) LP ( 2) O 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 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 0.9987 0.0207 0.0012 -0.0024 0.0000 0.0000 0.0393 -0.0021 0.0230 -0.0007 0.0000 0.0000 0.0000 0.0000 7. (1.98132) LP ( 1) O 4 s( 73.93%)p 0.35( 26.03%)d 0.00( 0.04%) 0.0000 0.8598 0.0079 0.0006 -0.0001 -0.4319 0.0057 0.0007 -0.0025 0.2715 -0.0039 -0.0011 0.0013 0.0000 0.0000 0.0000 0.0000 0.0152 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0001 0.0111 0.0003 8. (1.85869) LP ( 2) O 4 s( 0.12%)p99.99( 99.63%)d 2.12( 0.25%) 0.0000 0.0343 0.0019 -0.0009 0.0005 0.5792 0.0085 -0.0021 -0.0006 0.8128 0.0092 -0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0152 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0477 -0.0020 0.0011 -0.0002 9. (1.45753) LP ( 3) O 4 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 0.0076 0.0021 -0.0040 0.0000 0.0000 0.0487 -0.0013 -0.0391 0.0017 0.0000 0.0000 0.0000 0.0000 10. (1.98093) LP ( 1) O 5 s( 75.15%)p 0.33( 24.81%)d 0.00( 0.04%) 0.0000 0.8669 0.0072 0.0010 0.0000 0.4919 -0.0075 -0.0009 0.0030 0.0780 -0.0052 -0.0017 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0003 0.0095 0.0005 11. (1.87037) LP ( 2) O 5 s( 0.15%)p99.99( 99.61%)d 1.65( 0.24%) 0.0000 0.0379 -0.0044 -0.0040 0.0007 -0.2208 -0.0046 0.0014 0.0002 0.9732 0.0131 -0.0016 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0414 0.0016 0.0000 0.0000 0.0000 0.0000 0.0264 -0.0016 0.0033 -0.0006 12. (1.99454) BD ( 1) N 1- O 2 ( 46.54%) 0.6822* N 1 s( 25.82%)p 2.87( 74.02%)d 0.01( 0.16%) 0.0000 0.5075 -0.0264 -0.0023 -0.0004 -0.1580 -0.0163 0.0002 -0.0021 -0.8455 -0.0123 -0.0050 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0093 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0351 -0.0058 -0.0139 -0.0011 ( 53.46%) 0.7311* O 2 s( 18.69%)p 4.33( 80.97%)d 0.02( 0.34%) 0.0000 0.4323 -0.0042 -0.0015 0.0006 0.1954 0.0066 0.0106 -0.0001 0.8780 -0.0229 0.0038 0.0005 0.0000 0.0000 0.0000 0.0000 0.0351 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0323 -0.0042 -0.0338 -0.0001 13. (1.99641) BD ( 1) N 1- O 4 ( 49.41%) 0.7029* N 1 s( 37.40%)p 1.67( 62.49%)d 0.00( 0.11%) 0.0000 0.6114 0.0116 0.0015 0.0000 -0.6245 -0.0292 -0.0014 -0.0009 0.4828 0.0302 0.0011 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0106 0.0023 -0.0126 -0.0054 ( 50.59%) 0.7113* O 4 s( 25.98%)p 2.83( 73.51%)d 0.02( 0.51%) 0.0000 0.5090 -0.0272 -0.0009 0.0002 0.6875 -0.0276 0.0027 0.0037 -0.5112 0.0182 -0.0016 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0602 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0178 0.0016 -0.0339 -0.0025 14. (1.99737) BD ( 1) N 1- O 5 ( 35.88%) 0.5990* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 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 0.9971 -0.0411 -0.0029 -0.0026 0.0000 0.0000 0.0622 -0.0069 0.0100 0.0010 0.0000 0.0000 0.0000 0.0000 ( 64.12%) 0.8008* O 5 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 -0.0069 -0.0022 -0.0046 0.0000 0.0000 -0.0590 -0.0002 -0.0202 0.0011 0.0000 0.0000 0.0000 0.0000 15. (1.99704) BD ( 2) N 1- O 5 ( 49.65%) 0.7046* N 1 s( 36.75%)p 1.72( 63.13%)d 0.00( 0.12%) 0.0000 0.6062 0.0079 0.0012 0.0001 0.7624 0.0405 0.0013 0.0016 0.2193 0.0205 -0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0124 0.0057 0.0000 0.0000 0.0000 0.0000 0.0269 0.0085 -0.0137 -0.0042 ( 50.35%) 0.7096* O 5 s( 24.72%)p 3.02( 74.77%)d 0.02( 0.51%) 0.0000 0.4966 -0.0245 -0.0009 0.0001 -0.8382 0.0328 -0.0030 -0.0036 -0.2095 0.0083 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0312 0.0020 0.0000 0.0000 0.0000 0.0000 0.0538 0.0044 -0.0343 -0.0024 16. (1.98958) BD ( 1) O 2- H 3 ( 75.07%) 0.8665* O 2 s( 23.53%)p 3.23( 76.13%)d 0.01( 0.34%) 0.0000 0.4851 -0.0043 -0.0052 -0.0001 0.7704 -0.0101 0.0018 0.0010 -0.4085 0.0276 0.0083 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0455 0.0010 -0.0328 0.0017 ( 24.93%) 0.4993* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0038 0.0008 -0.0304 0.0178 0.0000 ---------------- non-Lewis ---------------------------------------------------- 17. (0.17917) BD*( 1) N 1- O 2 ( 53.46%) 0.7311* N 1 s( 25.82%)p 2.87( 74.02%)d 0.01( 0.16%) 0.0000 0.5075 -0.0264 -0.0023 -0.0004 -0.1580 -0.0163 0.0002 -0.0021 -0.8455 -0.0123 -0.0050 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0093 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0351 -0.0058 -0.0139 -0.0011 ( 46.54%) -0.6822* O 2 s( 18.69%)p 4.33( 80.97%)d 0.02( 0.34%) 0.0000 0.4323 -0.0042 -0.0015 0.0006 0.1954 0.0066 0.0106 -0.0001 0.8780 -0.0229 0.0038 0.0005 0.0000 0.0000 0.0000 0.0000 0.0351 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0323 -0.0042 -0.0338 -0.0001 18. (0.04881) BD*( 1) N 1- O 4 ( 50.59%) 0.7113* N 1 s( 37.40%)p 1.67( 62.49%)d 0.00( 0.11%) 0.0000 0.6114 0.0116 0.0015 0.0000 -0.6245 -0.0292 -0.0014 -0.0009 0.4828 0.0302 0.0011 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0106 0.0023 -0.0126 -0.0054 ( 49.41%) -0.7029* O 4 s( 25.98%)p 2.83( 73.51%)d 0.02( 0.51%) 0.0000 0.5090 -0.0272 -0.0009 0.0002 0.6875 -0.0276 0.0027 0.0037 -0.5112 0.0182 -0.0016 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0602 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0178 0.0016 -0.0339 -0.0025 19. (0.63516) BD*( 1) N 1- O 5 ( 64.12%) 0.8008* N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 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 0.9971 -0.0411 -0.0029 -0.0026 0.0000 0.0000 0.0622 -0.0069 0.0100 0.0010 0.0000 0.0000 0.0000 0.0000 ( 35.88%) -0.5990* O 5 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 -0.0069 -0.0022 -0.0046 0.0000 0.0000 -0.0590 -0.0002 -0.0202 0.0011 0.0000 0.0000 0.0000 0.0000 20. (0.05719) BD*( 2) N 1- O 5 ( 50.35%) 0.7096* N 1 s( 36.75%)p 1.72( 63.13%)d 0.00( 0.12%) 0.0000 0.6062 0.0079 0.0012 0.0001 0.7624 0.0405 0.0013 0.0016 0.2193 0.0205 -0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0124 0.0057 0.0000 0.0000 0.0000 0.0000 0.0269 0.0085 -0.0137 -0.0042 ( 49.65%) -0.7046* O 5 s( 24.72%)p 3.02( 74.77%)d 0.02( 0.51%) 0.0000 0.4966 -0.0245 -0.0009 0.0001 -0.8382 0.0328 -0.0030 -0.0036 -0.2095 0.0083 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0312 0.0020 0.0000 0.0000 0.0000 0.0000 0.0538 0.0044 -0.0343 -0.0024 21. (0.00723) BD*( 1) O 2- H 3 ( 24.93%) 0.4993* O 2 s( 23.53%)p 3.23( 76.13%)d 0.01( 0.34%) 0.0000 -0.4851 0.0043 0.0052 0.0001 -0.7704 0.0101 -0.0018 -0.0010 0.4085 -0.0276 -0.0083 0.0007 0.0000 0.0000 0.0000 0.0000 0.0156 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.0010 0.0328 -0.0017 ( 75.07%) -0.8665* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0038 -0.0008 0.0304 -0.0178 0.0000 22. (0.01829) RY ( 1) N 1 s( 0.25%)p99.99( 93.35%)d25.43( 6.40%) 0.0000 -0.0007 0.0485 -0.0049 -0.0117 -0.0574 0.9610 -0.0216 -0.0008 -0.0192 0.0736 0.0167 -0.0035 0.0000 0.0000 0.0000 0.0000 0.1119 0.0253 0.0000 0.0000 0.0000 0.0000 0.2240 0.0234 0.0114 -0.0031 23. (0.01262) RY ( 2) N 1 s( 4.14%)p13.12( 54.32%)d10.03( 41.54%) 0.0000 -0.0200 0.2025 0.0022 0.0015 0.0041 -0.1750 0.0158 0.0144 -0.0551 0.7116 0.0516 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.2496 -0.0340 0.0000 0.0000 0.0000 0.0000 0.5877 0.0411 0.0691 -0.0100 24. (0.01172) RY ( 3) N 1 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 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 -0.0610 -0.0126 0.0035 -0.0021 0.0000 0.0000 0.9820 -0.0995 -0.1463 0.0213 0.0000 0.0000 0.0000 0.0000 25. (0.00422) RY ( 4) N 1 s( 0.21%)p24.50( 5.16%)d99.99( 94.62%) 0.0000 -0.0009 0.0343 -0.0165 -0.0256 -0.0186 -0.1660 0.0753 -0.0051 0.0062 0.1334 -0.0137 -0.0042 0.0000 0.0000 0.0000 0.0000 0.9552 0.0160 0.0000 0.0000 0.0000 0.0000 0.1824 0.0163 0.0018 -0.0050 26. (0.00366) RY ( 5) N 1 s( 8.27%)p 4.26( 35.21%)d 6.84( 56.52%) 0.0000 -0.0077 0.2843 -0.0384 -0.0185 0.0077 0.1063 -0.0349 0.0102 0.0053 0.5791 -0.0589 -0.0226 0.0000 0.0000 0.0000 0.0000 0.0704 -0.0133 0.0000 0.0000 0.0000 0.0000 -0.7404 -0.0489 0.0933 -0.0278 27. (0.00299) RY ( 6) N 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 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 -0.0164 0.0617 0.0261 -0.0581 0.0000 0.0000 0.1473 -0.0050 0.9740 -0.1467 0.0000 0.0000 0.0000 0.0000 28. (0.00049) RY ( 7) N 1 s( 67.54%)p 0.21( 14.11%)d 0.27( 18.35%) 0.0000 0.0187 0.8126 -0.1003 0.0683 -0.0029 -0.0431 -0.0793 -0.0255 -0.0176 -0.3499 -0.0832 0.0512 0.0000 0.0000 0.0000 0.0000 -0.0025 0.0610 0.0000 0.0000 0.0000 0.0000 0.0923 0.0326 0.4126 -0.0032 29. (0.00008) RY ( 8) N 1 s( 29.55%)p 1.55( 45.92%)d 0.83( 24.53%) 30. (0.00000) RY ( 9) N 1 s( 20.81%)p 1.54( 32.01%)d 2.27( 47.19%) 31. (0.00000) RY (10) N 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 32. (0.00000) RY (11) N 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 33. (0.00000) RY (12) N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 34. (0.00000) RY (13) N 1 s( 3.76%)p11.37( 42.73%)d14.24( 53.51%) 35. (0.00000) RY (14) N 1 s( 26.23%)p 1.20( 31.53%)d 1.61( 42.23%) 36. (0.00000) RY (15) N 1 s( 19.04%)p 1.86( 35.48%)d 2.39( 45.48%) 37. (0.00000) RY (16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY (17) N 1 s( 58.84%)p 0.16( 9.27%)d 0.54( 31.89%) 39. (0.00000) RY (18) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 40. (0.00000) RY (19) N 1 s( 9.32%)p 4.96( 46.27%)d 4.76( 44.41%) 41. (0.00000) RY (20) N 1 s( 31.46%)p 1.13( 35.51%)d 1.05( 33.03%) 42. (0.00000) RY (21) N 1 s( 10.55%)p 5.05( 53.29%)d 3.43( 36.15%) 43. (0.00000) RY (22) N 1 s( 10.05%)p 6.58( 66.19%)d 2.36( 23.76%) 44. (0.00197) RY ( 1) O 2 s( 20.59%)p 3.74( 77.09%)d 0.11( 2.32%) 0.0000 0.0019 0.4515 -0.0451 0.0018 -0.0143 -0.0047 0.0411 -0.0063 0.0288 0.8542 -0.1949 0.0211 0.0000 0.0000 0.0000 0.0000 0.0840 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0885 0.0613 0.0420 0.0517 45. (0.00128) RY ( 2) O 2 s( 0.06%)p99.99( 97.18%)d46.06( 2.76%) 0.0000 -0.0057 -0.0094 0.0213 0.0047 -0.0126 -0.9304 0.3198 -0.0097 0.0111 -0.0304 -0.0506 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0385 0.0717 0.0000 0.0000 0.0000 0.0000 0.1239 -0.0112 -0.0741 0.0025 46. (0.00090) RY ( 3) O 2 s( 0.00%)p 1.00( 87.84%)d 0.14( 12.16%) 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 -0.0127 0.8867 0.2815 0.1132 0.0000 0.0000 0.0421 -0.0308 -0.3281 -0.1058 0.0000 0.0000 0.0000 0.0000 47. (0.00026) RY ( 4) O 2 s( 5.30%)p 2.56( 13.56%)d15.32( 81.15%) 0.0000 0.0133 0.1458 0.1770 0.0142 -0.0106 -0.1002 -0.3130 -0.0124 -0.0246 -0.1557 0.0381 0.0310 0.0000 0.0000 0.0000 0.0000 0.8500 0.0637 0.0000 0.0000 0.0000 0.0000 0.2760 -0.0616 0.0695 0.0107 48. (0.00018) RY ( 5) O 2 s( 20.44%)p 1.84( 37.56%)d 2.05( 41.99%) 0.0000 -0.0015 0.4148 -0.1749 -0.0417 0.0253 0.0579 0.3415 -0.0128 -0.0474 -0.3113 -0.3837 -0.0921 0.0000 0.0000 0.0000 0.0000 0.2600 -0.0333 0.0000 0.0000 0.0000 0.0000 -0.5499 0.1665 -0.0909 0.1135 49. (0.00017) RY ( 6) O 2 s( 0.00%)p 1.00( 1.80%)d54.66( 98.20%) 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 -0.0349 -0.0456 -0.1195 -0.0199 0.0000 0.0000 0.9707 -0.1559 -0.1106 0.0575 0.0000 0.0000 0.0000 0.0000 50. (0.00003) RY ( 7) O 2 s( 2.84%)p23.79( 67.46%)d10.48( 29.71%) 51. (0.00001) RY ( 8) O 2 s( 4.74%)p17.56( 83.27%)d 2.53( 11.98%) 52. (0.00000) RY ( 9) O 2 s( 27.05%)p 1.35( 36.57%)d 1.34( 36.38%) 53. (0.00000) RY (10) O 2 s( 69.60%)p 0.07( 4.75%)d 0.37( 25.65%) 54. (0.00000) RY (11) O 2 s( 0.00%)p 1.00( 98.96%)d 0.01( 1.04%) 55. (0.00000) RY (12) O 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 56. (0.00000) RY (13) O 2 s( 6.44%)p12.18( 78.44%)d 2.35( 15.12%) 57. (0.00000) RY (14) O 2 s( 28.93%)p 0.84( 24.28%)d 1.62( 46.78%) 58. (0.00000) RY (15) O 2 s( 85.84%)p 0.02( 1.52%)d 0.15( 12.63%) 59. (0.00000) RY (16) O 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 60. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 10.44%)d 8.58( 89.56%) 61. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 1.10%)d90.19( 98.90%) 62. (0.00000) RY (19) O 2 s( 4.03%)p10.29( 41.45%)d13.53( 54.52%) 63. (0.00000) RY (20) O 2 s( 4.91%)p 0.90( 4.42%)d18.48( 90.68%) 64. (0.00000) RY (21) O 2 s( 15.53%)p 1.97( 30.58%)d 3.47( 53.89%) 65. (0.00000) RY (22) O 2 s( 3.77%)p 0.68( 2.57%)d24.83( 93.66%) 66. (0.00094) RY ( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 67. (0.00078) RY ( 2) H 3 s( 94.28%)p 0.06( 5.72%) 0.0104 0.9707 0.0193 0.0918 -0.2209 0.0000 68. (0.00054) RY ( 3) H 3 s( 41.33%)p 1.42( 58.67%) -0.0072 -0.0880 0.6368 -0.5309 -0.5521 0.0000 69. (0.00020) RY ( 4) H 3 s( 56.82%)p 0.76( 43.18%) -0.0036 0.1006 0.7470 0.2457 0.6095 0.0000 70. (0.00003) RY ( 5) H 3 s( 7.69%)p12.00( 92.31%) 71. (0.00265) RY ( 1) O 4 s( 1.22%)p79.37( 97.09%)d 1.38( 1.69%) 0.0000 0.0015 0.1047 0.0347 0.0084 0.0005 0.5740 -0.0256 -0.0082 -0.0106 0.7987 -0.0505 0.0080 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0908 -0.0798 0.0322 -0.0137 72. (0.00222) RY ( 2) O 4 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) 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 -0.0013 0.9622 0.2015 0.0822 0.0000 0.0000 -0.1204 -0.0826 0.0128 0.0727 0.0000 0.0000 0.0000 0.0000 73. (0.00068) RY ( 3) O 4 s( 20.81%)p 3.58( 74.59%)d 0.22( 4.61%) 0.0000 0.0111 0.4151 -0.1887 0.0064 0.0306 0.5869 -0.2726 0.0716 -0.0119 -0.4758 0.2988 -0.0727 0.0000 0.0000 0.0000 0.0000 -0.1109 0.0093 0.0000 0.0000 0.0000 0.0000 -0.1793 0.0037 -0.0182 0.0346 74. (0.00028) RY ( 4) O 4 s( 14.51%)p 3.14( 45.58%)d 2.75( 39.91%) 0.0000 -0.0102 0.3759 -0.0602 -0.0053 -0.0251 -0.1831 0.4819 -0.0807 0.0210 0.1337 0.3801 0.1416 0.0000 0.0000 0.0000 0.0000 -0.5724 0.1845 0.0000 0.0000 0.0000 0.0000 0.1554 -0.1011 0.0087 0.0550 75. (0.00010) RY ( 5) O 4 s( 6.14%)p10.14( 62.26%)d 5.15( 31.61%) 76. (0.00007) RY ( 6) O 4 s( 0.00%)p 1.00( 1.28%)d76.92( 98.72%) 77. (0.00005) RY ( 7) O 4 s( 6.34%)p10.65( 67.59%)d 4.11( 26.07%) 78. (0.00001) RY ( 8) O 4 s( 14.71%)p 2.69( 39.57%)d 3.11( 45.73%) 79. (0.00000) RY ( 9) O 4 s( 4.47%)p17.30( 77.37%)d 4.06( 18.16%) 80. (0.00000) RY (10) O 4 s( 55.39%)p 0.38( 21.00%)d 0.43( 23.62%) 81. (0.00000) RY (11) O 4 s( 31.46%)p 1.60( 50.48%)d 0.57( 18.06%) 82. (0.00000) RY (12) O 4 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 83. (0.00000) RY (13) O 4 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 84. (0.00000) RY (14) O 4 s( 91.15%)p 0.04( 3.36%)d 0.06( 5.49%) 85. (0.00000) RY (15) O 4 s( 4.21%)p 1.82( 7.67%)d20.94( 88.12%) 86. (0.00000) RY (16) O 4 s( 0.00%)p 1.00( 1.46%)d67.47( 98.54%) 87. (0.00000) RY (17) O 4 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 88. (0.00000) RY (18) O 4 s( 21.82%)p 0.49( 10.77%)d 3.09( 67.41%) 89. (0.00000) RY (19) O 4 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 90. (0.00000) RY (20) O 4 s( 5.34%)p 6.30( 33.65%)d11.42( 61.01%) 91. (0.00000) RY (21) O 4 s( 16.57%)p 0.37( 6.12%)d 4.66( 77.31%) 92. (0.00000) RY (22) O 4 s( 5.84%)p 0.64( 3.74%)d15.48( 90.42%) 93. (0.00224) RY ( 1) O 5 s( 0.00%)p 1.00( 96.19%)d 0.04( 3.81%) 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 0.0146 0.9425 0.2581 0.0826 0.0000 0.0000 0.1436 0.1080 -0.0639 0.0417 0.0000 0.0000 0.0000 0.0000 94. (0.00194) RY ( 2) O 5 s( 4.61%)p20.11( 92.69%)d 0.59( 2.70%) 0.0000 0.0028 -0.0671 0.2038 0.0077 0.0004 -0.2231 0.0360 -0.0124 -0.0080 0.9295 -0.1073 0.0026 0.0000 0.0000 0.0000 0.0000 0.0473 0.0930 0.0000 0.0000 0.0000 0.0000 -0.1242 -0.0211 -0.0165 -0.0050 95. (0.00073) RY ( 3) O 5 s( 20.95%)p 3.66( 76.60%)d 0.12( 2.45%) 0.0000 -0.0107 -0.3178 0.3290 0.0123 0.0335 0.7676 -0.3577 0.1027 0.0030 0.1005 -0.1608 0.0342 0.0000 0.0000 0.0000 0.0000 -0.1404 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0594 0.0106 -0.0250 -0.0221 96. (0.00025) RY ( 4) O 5 s( 3.02%)p16.98( 51.29%)d15.13( 45.69%) 0.0000 0.0098 -0.1151 0.1295 0.0095 -0.0374 -0.1159 0.2931 -0.0919 -0.0181 -0.1733 -0.6081 -0.0597 0.0000 0.0000 0.0000 0.0000 -0.4850 0.0226 0.0000 0.0000 0.0000 0.0000 -0.4033 0.2249 0.0472 -0.0750 97. (0.00013) RY ( 5) O 5 s( 0.00%)p 1.00( 27.76%)d 2.60( 72.24%) 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 0.0145 -0.0902 0.5138 0.0722 0.0000 0.0000 -0.0550 0.1141 0.8320 -0.1191 0.0000 0.0000 0.0000 0.0000 98. (0.00012) RY ( 6) O 5 s( 23.78%)p 1.28( 30.35%)d 1.93( 45.86%) 0.0000 0.0095 0.4617 -0.1071 0.1144 -0.0441 0.0727 -0.5320 -0.0309 0.0164 -0.0016 -0.0138 -0.1090 0.0000 0.0000 0.0000 0.0000 0.1507 0.0061 0.0000 0.0000 0.0000 0.0000 -0.6548 0.0669 0.0306 -0.0420 99. (0.00004) RY ( 7) O 5 s( 5.94%)p12.61( 74.93%)d 3.22( 19.12%) 100. (0.00002) RY ( 8) O 5 s( 15.58%)p 0.92( 14.32%)d 4.50( 70.10%) 101. (0.00000) RY ( 9) O 5 s( 2.25%)p36.42( 81.91%)d 7.04( 15.84%) 102. (0.00000) RY (10) O 5 s( 92.80%)p 0.02( 1.40%)d 0.06( 5.80%) 103. (0.00000) RY (11) O 5 s( 0.00%)p 1.00( 72.19%)d 0.39( 27.81%) 104. (0.00000) RY (12) O 5 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 105. (0.00000) RY (13) O 5 s( 13.83%)p 3.25( 45.02%)d 2.97( 41.14%) 106. (0.00000) RY (14) O 5 s( 1.85%)p 2.19( 4.06%)d50.74( 94.09%) 107. (0.00000) RY (15) O 5 s( 0.00%)p 1.00( 2.47%)d39.48( 97.53%) 108. (0.00000) RY (16) O 5 s( 0.00%)p 1.00( 1.60%)d61.50( 98.40%) 109. (0.00000) RY (17) O 5 s( 67.61%)p 0.27( 18.11%)d 0.21( 14.28%) 110. (0.00000) RY (18) O 5 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 111. (0.00000) RY (19) O 5 s( 17.76%)p 4.24( 75.30%)d 0.39( 6.94%) 112. (0.00000) RY (20) O 5 s( 0.20%)p34.29( 6.86%)d99.99( 92.94%) 113. (0.00000) RY (21) O 5 s( 27.17%)p 0.88( 23.95%)d 1.80( 48.88%) 114. (0.00000) RY (22) O 5 s( 2.62%)p 1.52( 4.00%)d35.57( 93.37%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) O 2 -- -- 90.0 199.4 -- -- -- -- 6. LP ( 2) O 2 -- -- 0.8 30.9 -- -- -- -- 7. LP ( 1) O 4 -- -- 90.0 149.0 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 53.3 -- -- -- -- 9. LP ( 3) O 4 -- -- 1.4 322.7 -- -- -- -- 11. LP ( 2) O 5 -- -- 90.0 103.8 -- -- -- -- 12. BD ( 1) N 1- O 2 90.0 258.2 -- -- -- 90.0 76.9 1.3 13. BD ( 1) N 1- O 4 90.0 143.8 90.0 142.6 1.2 -- -- -- 14. BD ( 1) N 1- O 5 90.0 14.0 177.5 10.9 87.5 1.5 195.9 88.5 15. BD ( 2) N 1- O 5 90.0 14.0 90.0 16.0 2.0 -- -- -- 16. BD ( 1) O 2- H 3 90.0 334.5 90.0 333.3 1.3 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 5:- N 1-: O 4 48.3/51.7 4.0901 14 9 16 17 9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 2 20. BD*( 2) N 1- O 5 4.88 1.26 0.070 5. LP ( 1) O 2 22. RY ( 1) N 1 1.30 1.80 0.043 5. LP ( 1) O 2 25. RY ( 4) N 1 0.53 3.03 0.036 5. LP ( 1) O 2 26. RY ( 5) N 1 0.52 2.71 0.034 5. LP ( 1) O 2 68. RY ( 3) H 3 0.71 2.57 0.038 6. LP ( 2) O 2 19. BD*( 1) N 1- O 5 51.79 0.31 0.114 6. LP ( 2) O 2 27. RY ( 6) N 1 2.48 2.05 0.064 6. LP ( 2) O 2 66. RY ( 1) H 3 1.50 2.21 0.051 7. LP ( 1) O 4 17. BD*( 1) N 1- O 2 1.47 0.97 0.034 7. LP ( 1) O 4 20. BD*( 2) N 1- O 5 4.47 1.30 0.068 7. LP ( 1) O 4 22. RY ( 1) N 1 4.54 1.84 0.082 7. LP ( 1) O 4 23. RY ( 2) N 1 2.03 2.28 0.061 7. LP ( 1) O 4 25. RY ( 4) N 1 1.09 3.07 0.052 7. LP ( 1) O 4 26. RY ( 5) N 1 0.90 2.75 0.044 8. LP ( 2) O 4 17. BD*( 1) N 1- O 2 41.13 0.57 0.137 8. LP ( 2) O 4 20. BD*( 2) N 1- O 5 22.75 0.90 0.128 8. LP ( 2) O 4 21. BD*( 1) O 2- H 3 0.63 0.82 0.020 8. LP ( 2) O 4 22. RY ( 1) N 1 2.12 1.45 0.049 8. LP ( 2) O 4 23. RY ( 2) N 1 2.24 1.89 0.058 8. LP ( 2) O 4 25. RY ( 4) N 1 0.74 2.68 0.040 8. LP ( 2) O 4 26. RY ( 5) N 1 1.10 2.36 0.045 9. LP ( 3) O 4 19. BD*( 1) N 1- O 5 271.98 0.20 0.207 9. LP ( 3) O 4 24. RY ( 3) N 1 7.04 2.14 0.110 9. LP ( 3) O 4 27. RY ( 6) N 1 1.16 1.93 0.042 9. LP ( 3) O 4 72. RY ( 2) O 4 1.36 1.16 0.035 9. LP ( 3) O 4 86. RY (16) O 4 1.52 2.32 0.053 10. LP ( 1) O 5 17. BD*( 1) N 1- O 2 1.16 0.98 0.030 10. LP ( 1) O 5 18. BD*( 1) N 1- O 4 4.59 1.34 0.070 10. LP ( 1) O 5 22. RY ( 1) N 1 7.57 1.85 0.106 10. LP ( 1) O 5 25. RY ( 4) N 1 0.50 3.08 0.035 10. LP ( 1) O 5 26. RY ( 5) N 1 1.32 2.76 0.054 11. LP ( 2) O 5 17. BD*( 1) N 1- O 2 38.91 0.58 0.134 11. LP ( 2) O 5 18. BD*( 1) N 1- O 4 20.59 0.94 0.124 11. LP ( 2) O 5 21. BD*( 1) O 2- H 3 0.70 0.83 0.021 11. LP ( 2) O 5 23. RY ( 2) N 1 3.30 1.90 0.071 11. LP ( 2) O 5 25. RY ( 4) N 1 1.50 2.68 0.057 12. BD ( 1) N 1- O 2 17. BD*( 1) N 1- O 2 0.85 1.15 0.028 12. BD ( 1) N 1- O 2 71. RY ( 1) O 4 1.05 1.59 0.036 12. BD ( 1) N 1- O 2 94. RY ( 2) O 5 0.82 1.62 0.033 13. BD ( 1) N 1- O 4 21. BD*( 1) O 2- H 3 0.72 1.59 0.030 14. BD ( 1) N 1- O 5 19. BD*( 1) N 1- O 5 14.22 0.43 0.069 14. BD ( 1) N 1- O 5 46. RY ( 3) O 2 0.54 1.47 0.025 14. BD ( 1) N 1- O 5 72. RY ( 2) O 4 1.84 1.38 0.045 16. BD ( 1) O 2- H 3 17. BD*( 1) N 1- O 2 0.77 1.02 0.025 16. BD ( 1) O 2- H 3 18. BD*( 1) N 1- O 4 4.78 1.39 0.073 16. BD ( 1) O 2- H 3 20. BD*( 2) N 1- O 5 0.83 1.35 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HNO3) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -15.08640 2. CR ( 1) O 2 2.00000 -19.74014 3. CR ( 1) O 4 2.00000 -19.70345 4. CR ( 1) O 5 2.00000 -19.70098 5. LP ( 1) O 2 1.98722 -0.76502 20(v),22(v),68(v),25(v) 26(v) 6. LP ( 2) O 2 1.88855 -0.47306 19(v),27(v),66(v) 7. LP ( 1) O 4 1.98132 -0.80497 22(v),20(v),23(v),17(v) 25(v),26(v) 8. LP ( 2) O 4 1.85869 -0.41149 17(v),20(v),23(v),22(v) 26(v),25(v),21(r) 9. LP ( 3) O 4 1.45753 -0.35903 19(v),24(v),86(g),72(g) 27(v) 10. LP ( 1) O 5 1.98093 -0.81549 22(v),18(v),26(v),17(v) 25(v) 11. LP ( 2) O 5 1.87037 -0.41837 17(v),18(v),23(v),25(v) 21(r) 12. BD ( 1) N 1- O 2 1.99454 -0.99169 71(v),17(g),94(v) 13. BD ( 1) N 1- O 4 1.99641 -1.18513 21(v) 14. BD ( 1) N 1- O 5 1.99737 -0.58663 19(g),72(v),46(v) 15. BD ( 2) N 1- O 5 1.99704 -1.16696 16. BD ( 1) O 2- H 3 1.98958 -0.86339 18(v),20(v),17(g) ------ non-Lewis ---------------------------------- 17. BD*( 1) N 1- O 2 0.17917 0.16046 18. BD*( 1) N 1- O 4 0.04881 0.52524 19. BD*( 1) N 1- O 5 0.63516 -0.16055 20. BD*( 2) N 1- O 5 0.05719 0.49134 21. BD*( 1) O 2- H 3 0.00723 0.40841 22. RY ( 1) N 1 0.01829 1.03688 23. RY ( 2) N 1 0.01262 1.47826 24. RY ( 3) N 1 0.01172 1.78049 25. RY ( 4) N 1 0.00422 2.26392 26. RY ( 5) N 1 0.00366 1.94669 27. RY ( 6) N 1 0.00299 1.57435 28. RY ( 7) N 1 0.00049 1.99443 29. RY ( 8) N 1 0.00008 7.96733 30. RY ( 9) N 1 0.00000 5.86285 31. RY (10) N 1 0.00000 0.91260 32. RY (11) N 1 0.00000 1.00320 33. RY (12) N 1 0.00000 2.84518 34. RY (13) N 1 0.00000 4.53632 35. RY (14) N 1 0.00000 12.50354 36. RY (15) N 1 0.00000 6.02728 37. RY (16) N 1 0.00000 4.44675 38. RY (17) N 1 0.00000 7.49929 39. RY (18) N 1 0.00000 4.51657 40. RY (19) N 1 0.00000 4.38599 41. RY (20) N 1 0.00000 3.98546 42. RY (21) N 1 0.00000 6.03420 43. RY (22) N 1 0.00000 5.89811 44. RY ( 1) O 2 0.00197 0.69016 45. RY ( 2) O 2 0.00128 0.46324 46. RY ( 3) O 2 0.00090 0.88415 47. RY ( 4) O 2 0.00026 1.87907 48. RY ( 5) O 2 0.00018 1.93784 49. RY ( 6) O 2 0.00017 1.55157 50. RY ( 7) O 2 0.00003 2.16579 51. RY ( 8) O 2 0.00001 5.64935 52. RY ( 9) O 2 0.00000 9.35836 53. RY (10) O 2 0.00000 6.49045 54. RY (11) O 2 0.00000 0.59619 55. RY (12) O 2 0.00000 4.90117 56. RY (13) O 2 0.00000 7.14689 57. RY (14) O 2 0.00000 4.18712 58. RY (15) O 2 0.00000 33.88595 59. RY (16) O 2 0.00000 6.69280 60. RY (17) O 2 0.00000 1.70617 61. RY (18) O 2 0.00000 6.66909 62. RY (19) O 2 0.00000 3.98940 63. RY (20) O 2 0.00000 6.13777 64. RY (21) O 2 0.00000 2.52216 65. RY (22) O 2 0.00000 6.56294 66. RY ( 1) H 3 0.00094 1.73986 67. RY ( 2) H 3 0.00078 1.32894 68. RY ( 3) H 3 0.00054 1.80123 69. RY ( 4) H 3 0.00020 1.86112 70. RY ( 5) H 3 0.00003 2.45393 71. RY ( 1) O 4 0.00265 0.60173 72. RY ( 2) O 4 0.00222 0.79675 73. RY ( 3) O 4 0.00068 1.00659 74. RY ( 4) O 4 0.00028 1.89767 75. RY ( 5) O 4 0.00010 2.25718 76. RY ( 6) O 4 0.00007 1.53344 77. RY ( 7) O 4 0.00005 2.79293 78. RY ( 8) O 4 0.00001 4.80503 79. RY ( 9) O 4 0.00000 5.65097 80. RY (10) O 4 0.00000 3.85682 81. RY (11) O 4 0.00000 4.42816 82. RY (12) O 4 0.00000 0.86716 83. RY (13) O 4 0.00000 4.80105 84. RY (14) O 4 0.00000 40.12905 85. RY (15) O 4 0.00000 6.41600 86. RY (16) O 4 0.00000 1.95787 87. RY (17) O 4 0.00000 6.71579 88. RY (18) O 4 0.00000 3.95586 89. RY (19) O 4 0.00000 6.71694 90. RY (20) O 4 0.00000 4.35222 91. RY (21) O 4 0.00000 1.83752 92. RY (22) O 4 0.00000 6.62009 93. RY ( 1) O 5 0.00224 0.83067 94. RY ( 2) O 5 0.00194 0.63225 95. RY ( 3) O 5 0.00073 0.88513 96. RY ( 4) O 5 0.00025 1.86305 97. RY ( 5) O 5 0.00013 1.34696 98. RY ( 6) O 5 0.00012 1.94608 99. RY ( 7) O 5 0.00004 3.77728 100. RY ( 8) O 5 0.00002 2.48867 101. RY ( 9) O 5 0.00000 4.55770 102. RY (10) O 5 0.00000 41.51967 103. RY (11) O 5 0.00000 0.91149 104. RY (12) O 5 0.00000 4.99051 105. RY (13) O 5 0.00000 5.09463 106. RY (14) O 5 0.00000 6.58287 107. RY (15) O 5 0.00000 1.92557 108. RY (16) O 5 0.00000 6.66121 109. RY (17) O 5 0.00000 2.05591 110. RY (18) O 5 0.00000 6.67813 111. RY (19) O 5 0.00000 3.19153 112. RY (20) O 5 0.00000 6.48529 113. RY (21) O 5 0.00000 2.36016 114. RY (22) O 5 0.00000 6.35923 ------------------------------- Total Lewis 30.99953 ( 96.8735%) Valence non-Lewis 0.92756 ( 2.8986%) Rydberg non-Lewis 0.07290 ( 0.2278%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 4 3 5 2 END BOND S 1 2 S 1 4 D 1 5 S 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1369857 words of 99948833 available 8 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 92 bonding pattern(s); 3 were retained Delocalization list threshold set to 16.03 kcal/mol for reference 1 Delocalization list threshold set to 2.72 kcal/mol for reference 2 Delocalization list threshold set to 2.22 kcal/mol for reference 3 Reference 1: rho*=1.33535, f(w)=0.90264 converged after 19 iterations Reference 2: rho*=1.00047, f(w)=0.95285 converged after 31 iterations Reference 3: rho*=0.94909, f(w)=0.95087 converged after 27 iterations Multi-ref( 3): D(W)=0.08596, F(W)=0.22736 converged after 218 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.25117 1.33535 0.12549 0.90264 0.90445 0.90445 2 0.35947 1.00047 0.08306 0.95285 0.96350 0.96350 3 0.38936 0.94909 0.07673 0.95087 0.96279 0.96279 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. N 0 1 0 2 1 2. O 1 2 1 0 0 3. H 0 1 0 0 0 4. O 2 0 0 2 0 5. O 1 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 35.00 2*(3) 31.42 ( N 1- O 4), N 1- O 5, O 4, ( O 5) 3*(3) 16.85 ( N 1- O 4), O 4- O 5, N 1, ( O 5) 4 (2) 3.92 N 1- O 2, ( N 1- O 4), ( O 2), O 4 5 3.49 ( N 1- O 2), N 1- O 5, O 2, ( O 5) 6 1.86 ( N 1- O 2), N 1- O 4, O 2, ( O 4) 7 1.64 ( N 1- O 2), ( N 1- O 4), N 1- O 5, N 1- O 5, O 2, O 4, ( O 5), ( O 5) 8 1.14 ( N 1- O 2), O 4- O 5, N 1, O 2, ( O 4), ( O 5) 9 1.10 ( N 1- O 2), ( N 1- O 4), N 1- O 5, O 4- O 5, N 1, O 2, ( O 5), ( O 5) 10 (2) 0.90 ( N 1- O 5), O 4- O 5, N 1, ( O 4) 11 (2) 0.74 ( N 1- O 4), ( N 1- O 4), N 1- O 5, O 4- O 5, N 1, O 4, ( O 5), ( O 5) 12 (2) 0.56 N 1- O 4, ( N 1- O 5), ( O 4), O 5 13 (2) 0.45 ( N 1- O 4), ( N 1- O 4), N 1- O 5, N 1- O 5, O 4, O 4, ( O 5), ( O 5) 14 0.33 ( N 1- O 4), ( N 1- O 5), O 4- O 5, O 4- O 5, N 1, N 1, ( O 4), ( O 5) 15 0.28 ( N 1- O 4), ( N 1- O 4), O 4- O 5, O 4- O 5, N 1, N 1, ( O 5), ( O 5) 16 0.13 N 1- O 2, ( N 1- O 5), ( O 2), O 5 17 0.11 N 1- O 2, ( N 1- O 4), ( O 2- H 3), O 4 18 0.10 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. N t 0.2194 0.9502 0.0000 1.4394 1.3910 c --- 0.8462 0.0000 1.1927 1.1551 i --- 0.1040 0.0000 0.2467 0.2359 2. O t 0.9502 2.0518 0.9980 0.0000 0.0000 c 0.8462 --- 0.4975 0.0000 0.0000 i 0.1040 --- 0.5005 0.0000 0.0000 3. H t 0.0000 0.9980 0.0000 0.0000 0.0000 c 0.0000 0.4975 --- 0.0000 0.0000 i 0.0000 0.5005 --- 0.0000 0.0000 4. O t 1.4394 0.0000 0.0000 2.3412 0.2194 c 1.1927 0.0000 0.0000 --- 0.1287 i 0.2467 0.0000 0.0000 --- 0.0908 5. O t 1.3910 0.0000 0.0000 0.2194 2.3896 c 1.1551 0.0000 0.0000 0.1287 --- i 0.2359 0.0000 0.0000 0.0908 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.7806 3.1940 0.5865 2. O 1.9482 1.3437 0.6045 3. H 0.9980 0.4975 0.5005 4. O 1.6588 1.3214 0.3374 5. O 1.6104 1.2838 0.3266 $NRTSTR STR ! Wgt = 35.00% LONE 2 2 4 2 5 3 END BOND S 1 2 D 1 4 S 1 5 S 2 3 END END STR ! Wgt = 31.42% LONE 2 2 4 3 5 2 END BOND S 1 2 S 1 4 D 1 5 S 2 3 END END STR ! Wgt = 16.85% LONE 1 1 2 2 4 2 5 2 END BOND S 1 2 S 1 4 S 1 5 S 2 3 S 4 5 END END $END Maximum scratch memory used by NBO was 1578587 words Maximum scratch memory used by G09NBO was 74167 words Read Unf file /scratch/webmo-13362/124589/Gau-23597.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Nitric Acid NAtoms= 5 NBasis= 114 NBsUse= 114 ICharg= 0 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -280.873421369 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RM062X\6-311+G(2d,p)\H1N1O3\ZDANOVSKAIA\24-May -2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\Nitric Acid\\0,1\N\O,1,1.37859971\H,2,0.97045516,1,103.657 8493\O,1,1.187458076,2,114.3221722,3,180.,0\O,1,1.203003421,2,115.8279 802,3,0.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-280.8734214\RMSD=8 .323e-09\Dipole=0.5980927,0.,0.7947354\Quadrupole=-0.9413261,0.6176153 ,0.3237108,0.,2.3110682,0.\PG=CS [SG(H1N1O3)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 48.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 20:22:44 2017.