Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112351/Gau-17294.inp" -scrdir="/scratch/webmo-13362/112351/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17295. 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-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 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 1.41004 B2 0.97852 B3 1.21731 B4 1.20258 A1 102.60852 A2 115.66352 A3 113.92341 D1 0. D2 180. 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 1.410037 3 1 0 0.954921 0.000000 1.623636 4 8 0 1.097225 0.000000 -0.527199 5 8 0 -1.099261 0.000000 -0.487663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.410037 0.000000 3 H 1.883632 0.978519 0.000000 4 O 1.217309 2.226384 2.155537 0.000000 5 O 1.202576 2.193088 2.945716 2.196842 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 0.152382 0.000000 2 8 0 -0.271422 -1.231284 0.000000 3 1 0 0.624524 -1.624705 0.000000 4 8 0 1.178187 0.458513 0.000000 5 8 0 -0.984831 0.842525 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8760557 12.0494031 6.2245107 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 62 basis functions, 116 primitive gaussians, 62 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.7672212382 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= 62 RedAO= T EigKep= 4.33D-03 NBF= 46 16 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 46 16 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2956534. 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) = -280.878555301 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0083 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.25320 -19.22266 -19.22219 -14.65139 -1.29741 Alpha occ. eigenvalues -- -1.11467 -1.08796 -0.70800 -0.59667 -0.58671 Alpha occ. eigenvalues -- -0.55560 -0.48617 -0.37671 -0.36029 -0.34840 Alpha occ. eigenvalues -- -0.32797 Alpha virt. eigenvalues -- -0.07667 0.03924 0.06768 0.24243 0.37049 Alpha virt. eigenvalues -- 0.59679 0.61950 0.62553 0.69914 0.73990 Alpha virt. eigenvalues -- 0.80605 0.82239 0.87227 0.87576 0.89948 Alpha virt. eigenvalues -- 0.95212 0.98694 1.01565 1.03592 1.29219 Alpha virt. eigenvalues -- 1.29780 1.34925 1.41633 1.48837 1.68806 Alpha virt. eigenvalues -- 1.73515 1.76099 1.76247 1.76904 1.91404 Alpha virt. eigenvalues -- 1.94242 2.00883 2.11977 2.13418 2.43024 Alpha virt. eigenvalues -- 2.45367 2.64629 2.68168 2.80526 2.82411 Alpha virt. eigenvalues -- 2.89825 3.02006 3.41101 3.70954 3.80800 Alpha virt. eigenvalues -- 3.86398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25320 -19.22266 -19.22219 -14.65139 -1.29741 1 1 N 1S 0.00005 0.00008 0.00008 0.99290 -0.16353 2 2S 0.00029 0.00052 0.00054 0.03419 0.37033 3 2PX -0.00008 -0.00008 0.00013 -0.00001 0.00257 4 2PY -0.00031 0.00001 0.00000 0.00003 0.04131 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00125 -0.00306 -0.00305 0.00288 0.15519 7 3PX 0.00051 0.00250 -0.00312 -0.00004 0.00356 8 3PY 0.00097 -0.00191 -0.00090 0.00035 -0.02473 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00030 -0.00063 -0.00089 -0.00775 0.01498 11 4YY 0.00031 -0.00005 0.00028 -0.00805 0.00032 12 4ZZ 0.00011 0.00020 0.00020 -0.00797 -0.01894 13 4XY 0.00009 0.00072 -0.00024 -0.00008 -0.00404 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99283 0.00021 0.00018 -0.00003 -0.06693 17 2S 0.02611 0.00011 0.00004 0.00004 0.15416 18 2PX 0.00097 -0.00001 -0.00006 0.00003 0.03355 19 2PY 0.00044 -0.00001 0.00001 0.00022 0.06122 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01092 -0.00046 -0.00011 0.00019 0.09665 22 3PX 0.00001 -0.00015 0.00041 0.00015 0.01610 23 3PY 0.00039 -0.00031 -0.00046 0.00020 0.01440 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00789 0.00005 -0.00001 0.00000 0.00491 26 4YY -0.00788 -0.00008 -0.00013 0.00016 0.01731 27 4ZZ -0.00786 0.00008 0.00000 -0.00005 -0.00239 28 4XY -0.00002 0.00000 -0.00006 0.00003 0.00376 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00039 -0.00001 -0.00005 -0.00009 0.03291 32 2S -0.00117 -0.00020 -0.00043 -0.00008 -0.01056 33 4 O 1S -0.00018 -0.01369 0.99274 -0.00002 -0.09445 34 2S 0.00004 -0.00025 0.02597 0.00028 0.21086 35 2PX 0.00005 -0.00001 -0.00142 -0.00021 -0.11562 36 2PY 0.00005 -0.00007 -0.00041 -0.00004 -0.03029 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00027 -0.00083 0.01293 -0.00045 0.15079 39 3PX 0.00030 0.00005 -0.00172 0.00000 -0.04142 40 3PY -0.00011 0.00031 -0.00049 -0.00005 -0.00775 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX -0.00016 0.00015 -0.00730 0.00000 0.01952 43 4YY -0.00003 0.00022 -0.00783 0.00010 -0.00482 44 4ZZ 0.00003 0.00015 -0.00791 0.00013 -0.00447 45 4XY -0.00005 0.00016 0.00021 -0.00006 0.00614 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 O 1S -0.00017 0.99275 0.01375 -0.00002 -0.09804 49 2S 0.00011 0.02603 0.00050 0.00030 0.21864 50 2PX -0.00002 0.00128 0.00002 0.00017 0.10319 51 2PY 0.00001 -0.00091 -0.00009 -0.00010 -0.07082 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00024 0.01283 -0.00068 -0.00064 0.16336 54 3PX -0.00012 0.00146 0.00007 -0.00006 0.04091 55 3PY 0.00009 -0.00102 0.00034 0.00000 -0.02275 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00001 -0.00741 -0.00012 0.00005 0.01320 58 4YY -0.00006 -0.00763 0.00009 0.00006 0.00096 59 4ZZ 0.00013 -0.00789 -0.00006 0.00015 -0.00437 60 4XY 0.00005 -0.00039 -0.00010 0.00010 -0.01457 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.11467 -1.08796 -0.70800 -0.59667 -0.58671 1 1 N 1S -0.00440 0.01559 -0.10176 0.06737 0.00000 2 2S 0.01119 -0.03684 0.26046 -0.18402 0.00000 3 2PX -0.32238 -0.11959 -0.05160 -0.12329 0.00000 4 2PY 0.11109 -0.19610 -0.25780 -0.27688 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50225 6 3S 0.00636 -0.00661 0.28656 -0.19133 0.00000 7 3PX 0.00766 0.00601 -0.00860 -0.04076 0.00000 8 3PY 0.00200 -0.00669 -0.08451 -0.08497 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23733 10 4XX -0.00354 -0.01898 -0.01012 0.01780 0.00000 11 4YY 0.00135 0.02671 -0.00069 -0.00035 0.00000 12 4ZZ -0.00040 0.00199 -0.00317 0.00058 0.00000 13 4XY -0.02485 0.00102 0.01251 0.00586 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00340 16 2 O 1S 0.04584 -0.18500 0.05935 -0.00377 0.00000 17 2S -0.09983 0.41623 -0.13372 0.00718 0.00000 18 2PX -0.04929 0.09238 -0.12322 -0.12775 0.00000 19 2PY -0.00394 0.04570 0.33951 0.17608 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.18461 21 3S -0.10754 0.41371 -0.19638 0.02263 0.00000 22 3PX -0.03330 0.04834 -0.06061 -0.07206 0.00000 23 3PY -0.00426 0.03272 0.15522 0.10573 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10956 25 4XX -0.00678 0.01160 -0.02030 -0.01369 0.00000 26 4YY 0.00224 0.00969 0.02466 0.00778 0.00000 27 4ZZ 0.00465 -0.01095 0.00048 -0.00075 0.00000 28 4XY -0.00572 -0.00525 0.02248 0.00702 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01091 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01530 31 3 H 1S -0.03701 0.11273 -0.16758 -0.09481 0.00000 32 2S 0.00488 -0.00699 -0.06252 -0.02452 0.00000 33 4 O 1S 0.12294 0.09523 0.06669 -0.11069 0.00000 34 2S -0.26954 -0.21104 -0.14524 0.23748 0.00000 35 2PX 0.10162 0.08590 -0.06182 0.31043 0.00000 36 2PY 0.05038 0.00077 -0.07167 -0.02017 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.24811 38 3S -0.27479 -0.20935 -0.22991 0.41461 0.00000 39 3PX 0.04994 0.04526 -0.01378 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0.00201 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 4XZ 0.00192 62 4YZ 0.00000 0.00101 Gross orbital populations: 1 1 1 N 1S 1.99194 2 2S 0.84523 3 2PX 0.83665 4 2PY 0.75459 5 2PZ 0.76265 6 3S 0.36802 7 3PX 0.03103 8 3PY 0.15045 9 3PZ 0.37858 10 4XX 0.04565 11 4YY 0.03344 12 4ZZ -0.02220 13 4XY 0.05163 14 4XZ 0.04000 15 4YZ 0.01797 16 2 O 1S 1.99271 17 2S 0.93538 18 2PX 0.98297 19 2PY 0.74620 20 2PZ 1.13524 21 3S 0.96322 22 3PX 0.54946 23 3PY 0.37604 24 3PZ 0.72650 25 4XX 0.01678 26 4YY 0.02212 27 4ZZ -0.01248 28 4XY 0.00962 29 4XZ 0.00231 30 4YZ 0.00372 31 3 H 1S 0.46219 32 2S 0.10692 33 4 O 1S 1.99285 34 2S 0.92598 35 2PX 0.79977 36 2PY 1.12202 37 2PZ 0.91479 38 3S 1.06349 39 3PX 0.34687 40 3PY 0.63032 41 3PZ 0.56122 42 4XX 0.01297 43 4YY -0.01235 44 4ZZ -0.01140 45 4XY 0.00956 46 4XZ 0.01165 47 4YZ 0.00116 48 5 O 1S 1.99286 49 2S 0.92908 50 2PX 0.91528 51 2PY 1.02777 52 2PZ 0.89387 53 3S 1.06176 54 3PX 0.43227 55 3PY 0.52277 56 3PZ 0.53678 57 4XX 0.00345 58 4YY -0.00674 59 4ZZ -0.00985 60 4XY 0.01371 61 4XZ 0.00897 62 4YZ 0.00459 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.444177 0.177267 -0.011160 0.321960 0.353384 2 O 0.177267 8.266121 0.209474 -0.104418 -0.098661 3 H -0.011160 0.209474 0.346853 0.017398 0.006543 4 O 0.321960 -0.104418 0.017398 8.231493 -0.097531 5 O 0.353384 -0.098661 0.006543 -0.097531 8.162848 Mulliken charges: 1 1 N 0.714372 2 O -0.449782 3 H 0.430893 4 O -0.368901 5 O -0.326582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.714372 2 O -0.018889 4 O -0.368901 5 O -0.326582 Electronic spatial extent (au): = 198.4098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1516 Y= -2.0512 Z= 0.0000 Tot= 2.3524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7945 YY= -20.0773 ZZ= -20.6137 XY= -2.4954 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2994 YY= 1.4179 ZZ= 0.8815 XY= -2.4954 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2978 YYY= -7.1253 ZZZ= 0.0000 XYY= 4.8581 XXY= -2.7843 XXZ= 0.0000 XZZ= 0.1454 YZZ= 0.3525 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3613 YYYY= -90.0208 ZZZZ= -14.2424 XXXY= -0.6323 XXXZ= 0.0000 YYYX= -6.4149 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.0989 XXZZ= -17.8105 YYZZ= -19.4816 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0895 N-N= 1.257672212382D+02 E-N=-9.123421221205D+02 KE= 2.785543684561D+02 Symmetry A' KE= 2.650039095117D+02 Symmetry A" KE= 1.355045894443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.253201 29.030308 2 O -19.222664 29.031509 3 O -19.222186 29.031356 4 O -14.651385 21.968537 5 O -1.297411 2.497909 6 O -1.114666 2.803197 7 O -1.087963 2.765518 8 O -0.708001 2.530931 9 O -0.596670 2.643902 10 O -0.586710 1.848170 11 O -0.555605 2.617468 12 O -0.486169 2.400592 13 O -0.376715 2.462988 14 O -0.360289 2.520503 15 O -0.348402 2.464072 16 O -0.327973 2.660225 17 V -0.076672 2.967948 18 V 0.039244 2.475258 19 V 0.067680 2.617852 20 V 0.242429 3.707059 21 V 0.370491 3.497381 22 V 0.596787 2.259938 23 V 0.619504 2.641258 24 V 0.625528 2.687619 25 V 0.699144 2.634573 26 V 0.739903 2.384359 27 V 0.806052 2.727272 28 V 0.822388 3.057854 29 V 0.872273 3.460368 30 V 0.875759 3.157355 31 V 0.899476 3.404851 32 V 0.952123 2.450088 33 V 0.986938 3.138503 34 V 1.015650 3.029203 35 V 1.035923 2.963613 36 V 1.292191 2.658188 37 V 1.297799 2.500590 38 V 1.349255 2.692995 39 V 1.416329 2.703310 40 V 1.488367 3.106054 41 V 1.688058 2.850411 42 V 1.735147 2.847088 43 V 1.760994 2.988565 44 V 1.762470 2.857842 45 V 1.769044 2.856093 46 V 1.914038 3.434959 47 V 1.942420 3.820163 48 V 2.008834 3.471000 49 V 2.119766 3.415268 50 V 2.134176 3.635079 51 V 2.430237 3.895373 52 V 2.453673 3.763988 53 V 2.646292 4.788322 54 V 2.681677 4.020695 55 V 2.805258 5.134362 56 V 2.824105 5.125395 57 V 2.898251 4.867199 58 V 3.020062 5.126589 59 V 3.411012 9.265291 60 V 3.709545 10.152510 61 V 3.807996 9.784186 62 V 3.863976 10.398921 Total kinetic energy from orbitals= 2.785543684561D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112351/Gau-17295.EIn" output file "/scratch/webmo-13362/112351/Gau-17295.EOu" message file "/scratch/webmo-13362/112351/Gau-17295.EMs" fchk file "/scratch/webmo-13362/112351/Gau-17295.EFC" mat. el file "/scratch/webmo-13362/112351/Gau-17295.EUF" Writing Wrt12E file "/scratch/webmo-13362/112351/Gau-17295.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 1953 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: HO3N nitric acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.65135 2 N 1 s Val( 2s) 1.04920 -0.49776 3 N 1 s Ryd( 3s) 0.00236 1.97764 4 N 1 s Ryd( 4s) 0.00058 2.17565 5 N 1 px Val( 2p) 0.99318 -0.24393 6 N 1 px Ryd( 3p) 0.02001 0.79570 7 N 1 py Val( 2p) 0.99633 -0.29211 8 N 1 py Ryd( 3p) 0.00852 0.81757 9 N 1 pz Val( 2p) 1.17321 -0.36102 10 N 1 pz Ryd( 3p) 0.00142 0.65333 11 N 1 dxy Ryd( 3d) 0.00535 2.37948 12 N 1 dxz Ryd( 3d) 0.00586 2.01857 13 N 1 dyz Ryd( 3d) 0.00262 1.82887 14 N 1 dx2y2 Ryd( 3d) 0.00733 2.43873 15 N 1 dz2 Ryd( 3d) 0.00061 2.18356 16 O 2 s Cor( 1s) 2.00000 -19.25316 17 O 2 s Val( 2s) 1.75767 -0.83965 18 O 2 s Ryd( 3s) 0.00127 1.63965 19 O 2 s Ryd( 4s) 0.00004 3.53254 20 O 2 px Val( 2p) 1.67293 -0.37469 21 O 2 px Ryd( 3p) 0.00063 1.09194 22 O 2 py Val( 2p) 1.23155 -0.32900 23 O 2 py Ryd( 3p) 0.00185 0.97706 24 O 2 pz Val( 2p) 1.87027 -0.37352 25 O 2 pz Ryd( 3p) 0.00084 0.88479 26 O 2 dxy Ryd( 3d) 0.00211 2.15090 27 O 2 dxz Ryd( 3d) 0.00194 1.69013 28 O 2 dyz Ryd( 3d) 0.00082 1.89686 29 O 2 dx2y2 Ryd( 3d) 0.00316 2.35064 30 O 2 dz2 Ryd( 3d) 0.00209 2.09567 31 H 3 s Val( 1s) 0.49560 0.07884 32 H 3 s Ryd( 2s) 0.00232 0.60705 33 O 4 s Cor( 1s) 2.00000 -19.22193 34 O 4 s Val( 2s) 1.75424 -0.75943 35 O 4 s Ryd( 3s) 0.00128 1.67069 36 O 4 s Ryd( 4s) 0.00004 3.32904 37 O 4 px Val( 2p) 1.30774 -0.28551 38 O 4 px Ryd( 3p) 0.00040 1.09396 39 O 4 py Val( 2p) 1.80479 -0.32195 40 O 4 py Ryd( 3p) 0.00105 1.02264 41 O 4 pz Val( 2p) 1.48862 -0.31276 42 O 4 pz Ryd( 3p) 0.00148 0.94027 43 O 4 dxy Ryd( 3d) 0.00354 2.26033 44 O 4 dxz Ryd( 3d) 0.00375 2.01973 45 O 4 dyz Ryd( 3d) 0.00046 1.78102 46 O 4 dx2y2 Ryd( 3d) 0.00365 2.35053 47 O 4 dz2 Ryd( 3d) 0.00100 1.99440 48 O 5 s Cor( 1s) 2.00000 -19.22239 49 O 5 s Val( 2s) 1.74436 -0.74874 50 O 5 s Ryd( 3s) 0.00182 1.62036 51 O 5 s Ryd( 4s) 0.00002 3.36980 52 O 5 px Val( 2p) 1.47010 -0.29239 53 O 5 px Ryd( 3p) 0.00100 1.06350 54 O 5 py Val( 2p) 1.64068 -0.30351 55 O 5 py Ryd( 3p) 0.00105 1.04317 56 O 5 pz Val( 2p) 1.44265 -0.30679 57 O 5 pz Ryd( 3p) 0.00171 0.94325 58 O 5 dxy Ryd( 3d) 0.00363 2.39145 59 O 5 dxz Ryd( 3d) 0.00282 1.95421 60 O 5 dyz Ryd( 3d) 0.00154 1.86053 61 O 5 dx2y2 Ryd( 3d) 0.00390 2.23761 62 O 5 dz2 Ryd( 3d) 0.00104 2.00553 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.73342 2.00000 4.21192 0.05466 6.26658 O 2 -0.54715 2.00000 6.53242 0.01473 8.54715 H 3 0.50209 0.00000 0.49560 0.00232 0.49791 O 4 -0.37204 2.00000 6.35539 0.01665 8.37204 O 5 -0.31632 2.00000 6.29779 0.01853 8.31632 ==================================================================== * Total * 0.00000 8.00000 23.89312 0.10689 32.00000 Natural Population --------------------------------------------------------- Core 8.00000 ( 99.9999% of 8) Valence 23.89312 ( 99.5547% of 24) Natural Minimal Basis 31.89311 ( 99.6660% of 32) Natural Rydberg Basis 0.10689 ( 0.3340% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.05)2p( 3.16)3p( 0.03)3d( 0.02) O 2 [core]2s( 1.76)2p( 4.77)3d( 0.01) H 3 1s( 0.50) O 4 [core]2s( 1.75)2p( 4.60)3d( 0.01) O 5 [core]2s( 1.74)2p( 4.55)3d( 0.01) 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 29.09306 2.90694 4 5 0 7 5 4 2 2 1.87 29.09336 2.90664 4 3 0 9 5 4 3 2 1.84 29.12631 2.87369 4 3 0 9 4 4 4 2 1.83 30.96614 1.03386 4 5 0 7 1 2 5 2 1.52 30.96614 1.03386 4 5 0 7 1 2 6 2 1.51 30.47870 1.52130 4 4 0 8 1 3 7 2 1.49 30.47870 1.52130 4 4 0 8 0 3 8 2 1.44 29.92772 2.07228 4 3 0 9 0 3 9 2 1.83 30.96614 1.03386 4 5 0 7 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 8.00000 (100.000% of 8) Valence Lewis 22.96614 ( 95.692% of 24) ================== ============================= Total Lewis 30.96614 ( 96.769% of 32) ----------------------------------------------------- Valence non-Lewis 0.96652 ( 3.020% of 32) Rydberg non-Lewis 0.06734 ( 0.210% of 32) ================== ============================= Total non-Lewis 1.03386 ( 3.231% 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 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 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 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 5. (1.98652) LP ( 1) O 2 s( 59.66%)p 0.68( 40.28%)d 0.00( 0.06%) 0.0000 0.7724 0.0065 0.0019 -0.5893 0.0036 -0.2357 0.0032 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0142 0.0064 6. (1.87304) LP ( 2) O 2 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 0.9993 -0.0108 0.0000 0.0317 0.0188 0.0000 0.0000 7. (1.97708) LP ( 1) O 4 s( 75.85%)p 0.32( 24.13%)d 0.00( 0.02%) 0.0000 0.8709 0.0081 0.0005 0.4843 0.0003 0.0824 -0.0030 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0111 0.0072 8. (1.84745) LP ( 2) O 4 s( 0.15%)p99.99( 99.65%)d 1.29( 0.20%) 0.0000 0.0389 -0.0032 -0.0015 -0.2348 -0.0014 0.9702 0.0076 0.0000 0.0000 -0.0372 0.0000 0.0000 0.0239 0.0028 9. (1.49266) LP ( 3) O 4 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0003 0.0000 -0.0493 -0.0167 0.0000 0.0000 10. (1.97877) LP ( 1) O 5 s( 74.69%)p 0.34( 25.29%)d 0.00( 0.02%) 0.0000 0.8642 0.0097 0.0003 -0.4373 -0.0009 0.2484 0.0001 0.0000 0.0000 0.0104 0.0000 0.0000 -0.0063 0.0085 11. (1.83799) LP ( 2) O 5 s( 0.22%)p99.99( 99.58%)d 0.97( 0.21%) 0.0000 0.0463 0.0027 -0.0005 0.5603 0.0043 0.8257 0.0055 0.0000 0.0000 0.0159 0.0000 0.0000 0.0428 0.0008 12. (1.99340) BD ( 1) N 1- O 2 ( 45.84%) 0.6771* N 1 s( 25.56%)p 2.91( 74.29%)d 0.01( 0.15%) 0.0000 0.5047 0.0290 0.0079 -0.1456 -0.0163 -0.8493 -0.0093 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0346 -0.0137 ( 54.16%) 0.7359* O 2 s( 17.36%)p 4.75( 82.42%)d 0.01( 0.23%) 0.0000 0.4166 -0.0068 0.0000 0.1905 -0.0107 0.8875 0.0120 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0264 -0.0272 13. (1.99678) BD ( 1) N 1- O 4 ( 48.87%) 0.6991* N 1 s( 36.92%)p 1.71( 62.96%)d 0.00( 0.12%) 0.0000 0.6075 -0.0082 -0.0043 0.7583 0.0427 0.2287 0.0218 0.0000 0.0000 0.0137 0.0000 0.0000 0.0299 -0.0113 ( 51.13%) 0.7150* O 4 s( 24.05%)p 3.14( 75.58%)d 0.02( 0.37%) 0.0000 0.4895 -0.0295 -0.0007 -0.8401 0.0165 -0.2230 0.0043 0.0000 0.0000 0.0276 0.0000 0.0000 0.0462 -0.0288 14. (1.99785) BD ( 1) N 1- O 5 ( 40.04%) 0.6327* N 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0310 0.0000 -0.0430 0.0295 0.0000 0.0000 ( 59.96%) 0.7744* O 5 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0146 0.0000 0.0468 -0.0340 0.0000 0.0000 15. (1.99587) BD ( 2) N 1- O 5 ( 48.77%) 0.6984* N 1 s( 37.52%)p 1.66( 62.37%)d 0.00( 0.11%) 0.0000 0.6123 -0.0134 -0.0058 -0.6321 -0.0329 0.4713 0.0300 0.0000 0.0000 -0.0287 0.0000 0.0000 0.0133 -0.0108 ( 51.23%) 0.7157* O 5 s( 25.17%)p 2.96( 74.44%)d 0.02( 0.38%) 0.0000 0.5006 -0.0344 -0.0005 0.7006 -0.0149 -0.5032 0.0097 0.0000 0.0000 -0.0519 0.0000 0.0000 0.0176 -0.0287 16. (1.98873) BD ( 1) O 2- H 3 ( 75.52%) 0.8690* O 2 s( 22.96%)p 3.35( 76.82%)d 0.01( 0.22%) 0.0000 0.4789 -0.0145 -0.0031 0.7834 0.0048 -0.3919 -0.0297 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0366 -0.0272 ( 24.48%) 0.4948* H 3 s(100.00%) 1.0000 -0.0092 ---------------- non-Lewis ---------------------------------------------------- 17. (0.21863) BD*( 1) N 1- O 2 ( 54.16%) 0.7359* N 1 s( 25.56%)p 2.91( 74.29%)d 0.01( 0.15%) 0.0000 0.5047 0.0290 0.0079 -0.1456 -0.0163 -0.8493 -0.0093 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0346 -0.0137 ( 45.84%) -0.6771* O 2 s( 17.36%)p 4.75( 82.42%)d 0.01( 0.23%) 0.0000 0.4166 -0.0068 0.0000 0.1905 -0.0107 0.8875 0.0120 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0264 -0.0272 18. (0.06250) BD*( 1) N 1- O 4 ( 51.13%) 0.7150* N 1 s( 36.92%)p 1.71( 62.96%)d 0.00( 0.12%) 0.0000 0.6075 -0.0082 -0.0043 0.7583 0.0427 0.2287 0.0218 0.0000 0.0000 0.0137 0.0000 0.0000 0.0299 -0.0113 ( 48.87%) -0.6991* O 4 s( 24.05%)p 3.14( 75.58%)d 0.02( 0.37%) 0.0000 0.4895 -0.0295 -0.0007 -0.8401 0.0165 -0.2230 0.0043 0.0000 0.0000 0.0276 0.0000 0.0000 0.0462 -0.0288 19. (0.62066) BD*( 1) N 1- O 5 ( 59.96%) 0.7744* N 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0310 0.0000 -0.0430 0.0295 0.0000 0.0000 ( 40.04%) -0.6327* O 5 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0146 0.0000 0.0468 -0.0340 0.0000 0.0000 20. (0.05328) BD*( 2) N 1- O 5 ( 51.23%) 0.7157* N 1 s( 37.52%)p 1.66( 62.37%)d 0.00( 0.11%) 0.0000 0.6123 -0.0134 -0.0058 -0.6321 -0.0329 0.4713 0.0300 0.0000 0.0000 -0.0287 0.0000 0.0000 0.0133 -0.0108 ( 48.77%) -0.6984* O 5 s( 25.17%)p 2.96( 74.44%)d 0.02( 0.38%) 0.0000 0.5006 -0.0344 -0.0005 0.7006 -0.0149 -0.5032 0.0097 0.0000 0.0000 -0.0519 0.0000 0.0000 0.0176 -0.0287 21. (0.01145) BD*( 1) O 2- H 3 ( 24.48%) 0.4948* O 2 s( 22.96%)p 3.35( 76.82%)d 0.01( 0.22%) 0.0000 -0.4789 0.0145 0.0031 -0.7834 -0.0048 0.3919 0.0297 0.0000 0.0000 0.0127 0.0000 0.0000 -0.0366 0.0272 ( 75.52%) -0.8690* H 3 s(100.00%) -1.0000 0.0092 22. (0.01990) RY ( 1) N 1 s( 0.21%)p99.99( 92.45%)d35.50( 7.34%) 0.0000 0.0005 0.0437 0.0126 0.0621 -0.9570 0.0174 -0.0665 0.0000 0.0000 -0.1645 0.0000 0.0000 -0.2152 -0.0074 23. (0.01384) RY ( 2) N 1 s( 5.57%)p 9.07( 50.48%)d 7.89( 43.95%) 0.0000 0.0237 0.2332 0.0268 -0.0040 0.1521 0.0564 -0.6917 0.0000 0.0000 0.2589 0.0000 0.0000 -0.6054 -0.0773 24. (0.00868) RY ( 3) N 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0482 -0.0457 0.0000 0.9569 -0.2828 0.0000 0.0000 25. (0.00406) RY ( 4) N 1 s( 0.79%)p 6.97( 5.54%)d99.99( 93.67%) 0.0000 -0.0002 0.0875 0.0170 -0.0184 -0.2339 0.0058 -0.0177 0.0000 0.0000 0.8894 0.0000 0.0000 0.3805 -0.0280 26. (0.00374) RY ( 5) N 1 s( 13.21%)p 2.59( 34.17%)d 3.98( 52.61%) 0.0000 0.0063 0.3246 -0.1635 -0.0017 -0.0351 -0.0082 -0.5834 0.0000 0.0000 -0.3272 0.0000 0.0000 0.6439 -0.0674 27. (0.00241) RY ( 6) N 1 s( 0.00%)p 1.00( 2.62%)d37.13( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.1616 0.0000 0.2872 0.9441 0.0000 0.0000 28. (0.00086) RY ( 7) N 1 s( 69.07%)p 0.22( 15.28%)d 0.23( 15.65%) 0.0000 -0.0186 0.6822 -0.4743 0.0023 0.0321 0.0144 0.3893 0.0000 0.0000 0.0081 0.0000 0.0000 -0.1439 -0.3684 29. (0.00031) RY ( 8) N 1 s( 95.08%)p 0.02( 2.34%)d 0.03( 2.58%) 0.0000 -0.0008 0.5544 0.8021 0.0014 0.0285 0.0188 0.1493 0.0000 0.0000 -0.0719 0.0000 0.0000 0.0391 0.1381 30. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00( 97.21%)d 0.03( 2.79%) 31. (0.00000) RY (10) N 1 s( 16.07%)p 0.01( 0.11%)d 5.22( 83.82%) 32. (0.00153) RY ( 1) O 2 s( 60.49%)p 0.54( 32.56%)d 0.11( 6.95%) 0.0000 0.0047 0.7738 -0.0780 -0.0009 0.2473 0.0170 -0.5140 0.0000 0.0000 0.1687 0.0000 0.0000 0.1506 0.1354 33. (0.00077) RY ( 2) O 2 s( 0.00%)p 1.00( 80.18%)d 0.25( 19.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.8954 0.0000 0.0337 0.4439 0.0000 0.0000 34. (0.00047) RY ( 3) O 2 s( 4.70%)p15.44( 72.62%)d 4.82( 22.68%) 0.0000 -0.0016 0.1883 -0.1076 0.0107 -0.8144 0.0038 -0.2505 0.0000 0.0000 -0.3926 0.0000 0.0000 -0.2287 0.1425 35. (0.00021) RY ( 4) O 2 s( 1.83%)p16.32( 29.82%)d37.41( 68.35%) 0.0000 0.0129 0.1311 0.0303 0.0070 -0.4491 -0.0348 0.3086 0.0000 0.0000 0.8047 0.0000 0.0000 0.0802 0.1718 36. (0.00010) RY ( 5) O 2 s( 24.84%)p 2.20( 54.68%)d 0.82( 20.48%) 37. (0.00005) RY ( 6) O 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 38. (0.00001) RY ( 7) O 2 s( 70.65%)p 0.01( 0.61%)d 0.41( 28.74%) 39. (0.00000) RY ( 8) O 2 s( 4.20%)p 2.23( 9.37%)d20.59( 86.43%) 40. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00( 19.83%)d 4.04( 80.17%) 41. (0.00000) RY (10) O 2 s( 33.32%)p 0.02( 0.82%)d 1.98( 65.86%) 42. (0.00236) RY ( 1) H 3 s(100.00%) 0.0092 1.0000 43. (0.00161) RY ( 1) O 4 s( 0.00%)p 1.00( 92.32%)d 0.08( 7.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.9608 0.0000 0.2763 0.0201 0.0000 0.0000 44. (0.00111) RY ( 2) O 4 s( 0.53%)p99.99( 88.33%)d20.95( 11.14%) 0.0000 0.0040 0.0204 0.0699 -0.0062 -0.2629 0.0058 0.9023 0.0000 0.0000 0.2422 0.0000 0.0000 -0.2268 0.0356 45. (0.00050) RY ( 3) O 4 s( 81.51%)p 0.16( 12.98%)d 0.07( 5.51%) 0.0000 0.0077 0.8914 -0.1429 -0.0274 -0.3314 0.0011 -0.1388 0.0000 0.0000 0.1852 0.0000 0.0000 0.0854 0.1163 46. (0.00006) RY ( 4) O 4 s( 1.07%)p 8.67( 9.31%)d83.50( 89.62%) 47. (0.00004) RY ( 5) O 4 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 48. (0.00003) RY ( 6) O 4 s( 36.99%)p 1.21( 44.74%)d 0.49( 18.26%) 49. (0.00001) RY ( 7) O 4 s( 48.34%)p 0.06( 2.73%)d 1.01( 48.93%) 50. (0.00000) RY ( 8) O 4 s( 19.44%)p 2.14( 41.59%)d 2.00( 38.97%) 51. (0.00000) RY ( 9) O 4 s( 0.00%)p 1.00( 7.92%)d11.63( 92.08%) 52. (0.00000) RY (10) O 4 s( 12.06%)p 0.08( 0.95%)d 7.21( 86.99%) 53. (0.00220) RY ( 1) O 5 s( 0.00%)p 1.00( 94.05%)d 0.06( 5.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9694 0.0000 -0.2181 0.1092 0.0000 0.0000 54. (0.00179) RY ( 2) O 5 s( 9.83%)p 8.55( 84.01%)d 0.63( 6.16%) 0.0000 0.0054 0.3134 0.0062 0.0162 0.6336 -0.0072 0.6621 0.0000 0.0000 -0.0453 0.0000 0.0000 -0.2320 0.0757 55. (0.00054) RY ( 3) O 5 s( 66.42%)p 0.40( 26.82%)d 0.10( 6.76%) 0.0000 0.0072 0.8080 -0.1059 0.0205 0.1165 -0.0124 -0.5041 0.0000 0.0000 -0.2343 0.0000 0.0000 0.0492 0.1013 56. (0.00006) RY ( 4) O 5 s( 9.05%)p 0.35( 3.17%)d 9.70( 87.78%) 57. (0.00004) RY ( 5) O 5 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 58. (0.00003) RY ( 6) O 5 s( 30.01%)p 1.74( 52.20%)d 0.59( 17.79%) 59. (0.00001) RY ( 7) O 5 s( 7.58%)p 0.20( 1.50%)d12.00( 90.92%) 60. (0.00000) RY ( 8) O 5 s( 1.43%)p 9.29( 13.32%)d59.41( 85.24%) 61. (0.00000) RY ( 9) O 5 s( 0.00%)p 1.00( 6.18%)d15.17( 93.82%) 62. (0.00000) RY (10) O 5 s( 75.60%)p 0.26( 19.67%)d 0.06( 4.73%) 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 -- -- 90.0 199.5 -- -- -- -- 6. LP ( 2) O 2 -- -- 0.5 27.7 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 104.3 -- -- -- -- 9. LP ( 3) O 4 -- -- 0.6 199.1 -- -- -- -- 10. LP ( 1) O 5 -- -- 90.0 151.6 -- -- -- -- 11. LP ( 2) O 5 -- -- 90.0 55.0 -- -- -- -- 12. BD ( 1) N 1- O 2 90.0 258.9 90.0 259.9 1.0 90.0 77.8 1.1 13. BD ( 1) N 1- O 4 90.0 14.6 90.0 16.7 2.1 -- -- -- 14. BD ( 1) N 1- O 5 90.0 145.0 1.2 148.5 88.8 0.7 323.9 89.3 15. BD ( 2) N 1- O 5 90.0 145.0 90.0 143.7 1.2 -- -- -- 16. BD ( 1) O 2- H 3 90.0 336.3 90.0 333.6 2.7 -- -- -- 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 52.1/47.9 4.1112 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 18. BD*( 1) N 1- O 4 4.02 1.04 0.058 5. LP ( 1) O 2 22. RY ( 1) N 1 1.27 1.51 0.039 5. LP ( 1) O 2 28. RY ( 7) N 1 0.71 3.38 0.044 6. LP ( 2) O 2 19. BD*( 1) N 1- O 5 41.20 0.21 0.084 6. LP ( 2) O 2 27. RY ( 6) N 1 1.92 2.17 0.058 7. LP ( 1) O 4 17. BD*( 1) N 1- O 2 0.93 0.78 0.024 7. LP ( 1) O 4 20. BD*( 2) N 1- O 5 4.53 1.12 0.064 7. LP ( 1) O 4 21. BD*( 1) O 2- H 3 0.79 1.06 0.026 7. LP ( 1) O 4 22. RY ( 1) N 1 6.25 1.55 0.088 7. LP ( 1) O 4 25. RY ( 4) N 1 0.79 3.01 0.044 7. LP ( 1) O 4 26. RY ( 5) N 1 1.08 2.82 0.049 7. LP ( 1) O 4 28. RY ( 7) N 1 0.72 3.43 0.044 8. LP ( 2) O 4 17. BD*( 1) N 1- O 2 35.11 0.40 0.106 8. LP ( 2) O 4 20. BD*( 2) N 1- O 5 17.00 0.75 0.101 8. LP ( 2) O 4 21. BD*( 1) O 2- H 3 0.89 0.68 0.022 8. LP ( 2) O 4 23. RY ( 2) N 1 3.15 1.78 0.067 8. LP ( 2) O 4 25. RY ( 4) N 1 1.26 2.64 0.051 8. LP ( 2) O 4 26. RY ( 5) N 1 1.11 2.45 0.047 8. LP ( 2) O 4 46. RY ( 4) O 4 0.59 2.48 0.034 9. LP ( 3) O 4 19. BD*( 1) N 1- O 5 171.88 0.15 0.144 9. LP ( 3) O 4 24. RY ( 3) N 1 4.82 2.33 0.095 9. LP ( 3) O 4 27. RY ( 6) N 1 1.51 2.11 0.050 9. LP ( 3) O 4 43. RY ( 1) O 4 1.42 1.28 0.038 9. LP ( 3) O 4 51. RY ( 9) O 4 0.98 2.31 0.042 10. LP ( 1) O 5 17. BD*( 1) N 1- O 2 1.10 0.76 0.026 10. LP ( 1) O 5 18. BD*( 1) N 1- O 4 4.53 1.08 0.062 10. LP ( 1) O 5 22. RY ( 1) N 1 3.70 1.54 0.067 10. LP ( 1) O 5 23. RY ( 2) N 1 1.68 2.14 0.053 10. LP ( 1) O 5 26. RY ( 5) N 1 1.83 2.81 0.064 10. LP ( 1) O 5 28. RY ( 7) N 1 0.78 3.42 0.046 11. LP ( 2) O 5 17. BD*( 1) N 1- O 2 37.21 0.40 0.108 11. LP ( 2) O 5 18. BD*( 1) N 1- O 4 18.54 0.71 0.102 11. LP ( 2) O 5 21. BD*( 1) O 2- H 3 0.52 0.68 0.017 11. LP ( 2) O 5 22. RY ( 1) N 1 1.98 1.17 0.043 11. LP ( 2) O 5 23. RY ( 2) N 1 2.37 1.77 0.058 11. LP ( 2) O 5 25. RY ( 4) N 1 1.72 2.63 0.060 11. LP ( 2) O 5 26. RY ( 5) N 1 0.80 2.44 0.039 11. LP ( 2) O 5 56. RY ( 4) O 5 0.70 2.55 0.038 12. BD ( 1) N 1- O 2 17. BD*( 1) N 1- O 2 1.04 0.93 0.028 12. BD ( 1) N 1- O 2 44. RY ( 2) O 4 0.65 1.89 0.031 12. BD ( 1) N 1- O 2 54. RY ( 2) O 5 0.92 1.93 0.038 14. BD ( 1) N 1- O 5 19. BD*( 1) N 1- O 5 13.53 0.34 0.060 14. BD ( 1) N 1- O 5 33. RY ( 2) O 2 0.59 1.52 0.027 14. BD ( 1) N 1- O 5 43. RY ( 1) O 4 1.44 1.47 0.041 15. BD ( 2) N 1- O 5 21. BD*( 1) O 2- H 3 0.92 1.41 0.032 16. BD ( 1) O 2- H 3 17. BD*( 1) N 1- O 2 0.62 0.83 0.020 16. BD ( 1) O 2- H 3 18. BD*( 1) N 1- O 4 0.68 1.15 0.025 16. BD ( 1) O 2- H 3 20. BD*( 2) N 1- O 5 4.43 1.18 0.064 16. BD ( 1) O 2- H 3 25. RY ( 4) N 1 0.57 3.07 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HNO3) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.65135 2. CR ( 1) O 2 2.00000 -19.25316 3. CR ( 1) O 4 2.00000 -19.22193 4. CR ( 1) O 5 2.00000 -19.22239 5. LP ( 1) O 2 1.98652 -0.65082 18(v),22(v),28(v) 6. LP ( 2) O 2 1.87304 -0.37569 19(v),27(v) 7. LP ( 1) O 4 1.97708 -0.69930 22(v),20(v),26(v),17(v) 25(v),21(r),28(v) 8. LP ( 2) O 4 1.84745 -0.32690 17(v),20(v),23(v),25(v) 26(v),21(r),46(g) 9. LP ( 3) O 4 1.49266 -0.31363 19(v),24(v),27(v),43(g) 51(g) 10. LP ( 1) O 5 1.97877 -0.68790 18(v),22(v),26(v),23(v) 17(v),28(v) 11. LP ( 2) O 5 1.83799 -0.31963 17(v),18(v),23(v),22(v) 25(v),26(v),56(g),21(r) 12. BD ( 1) N 1- O 2 1.99340 -0.85703 17(g),54(v),44(v) 13. BD ( 1) N 1- O 4 1.99678 -1.03857 14. BD ( 1) N 1- O 5 1.99785 -0.49975 19(g),43(v),33(v) 15. BD ( 2) N 1- O 5 1.99587 -1.05329 21(v) 16. BD ( 1) O 2- H 3 1.98873 -0.75827 20(v),18(v),17(g),25(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) N 1- O 2 0.21863 0.07618 18. BD*( 1) N 1- O 4 0.06250 0.38785 19. BD*( 1) N 1- O 5 0.62066 -0.16313 20. BD*( 2) N 1- O 5 0.05328 0.41950 21. BD*( 1) O 2- H 3 0.01145 0.35647 22. RY ( 1) N 1 0.01990 0.85463 23. RY ( 2) N 1 0.01384 1.44904 24. RY ( 3) N 1 0.00868 2.01400 25. RY ( 4) N 1 0.00406 2.31350 26. RY ( 5) N 1 0.00374 2.11962 27. RY ( 6) N 1 0.00241 1.79222 28. RY ( 7) N 1 0.00086 2.73345 29. RY ( 8) N 1 0.00031 1.01556 30. RY ( 9) N 1 0.00000 0.69044 31. RY (10) N 1 0.00000 2.25435 32. RY ( 1) O 2 0.00153 1.36156 33. RY ( 2) O 2 0.00077 1.01801 34. RY ( 3) O 2 0.00047 1.22868 35. RY ( 4) O 2 0.00021 1.83136 36. RY ( 5) O 2 0.00010 1.15821 37. RY ( 6) O 2 0.00005 1.68213 38. RY ( 7) O 2 0.00001 3.37830 39. RY ( 8) O 2 0.00000 2.29722 40. RY ( 9) O 2 0.00000 1.77382 41. RY (10) O 2 0.00000 2.57894 42. RY ( 1) H 3 0.00236 0.60086 43. RY ( 1) O 4 0.00161 0.96592 44. RY ( 2) O 4 0.00111 1.03615 45. RY ( 3) O 4 0.00050 1.90538 46. RY ( 4) O 4 0.00006 2.14815 47. RY ( 5) O 4 0.00004 1.77589 48. RY ( 6) O 4 0.00003 1.44423 49. RY ( 7) O 4 0.00001 2.56537 50. RY ( 8) O 4 0.00000 2.38713 51. RY ( 9) O 4 0.00000 2.00008 52. RY (10) O 4 0.00000 2.22618 53. RY ( 1) O 5 0.00220 0.95680 54. RY ( 2) O 5 0.00179 1.07488 55. RY ( 3) O 5 0.00054 1.83255 56. RY ( 4) O 5 0.00006 2.22825 57. RY ( 5) O 5 0.00004 1.76983 58. RY ( 6) O 5 0.00003 1.29880 59. RY ( 7) O 5 0.00001 2.06944 60. RY ( 8) O 5 0.00000 2.02775 61. RY ( 9) O 5 0.00000 2.03052 62. RY (10) O 5 0.00000 3.18914 ------------------------------- Total Lewis 30.96614 ( 96.7692%) Valence non-Lewis 0.96652 ( 3.0204%) Rydberg non-Lewis 0.06734 ( 0.2104%) ------------------------------- 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 : 977753 words of 99976341 available 8 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 55 bonding pattern(s); 3 were retained Delocalization list threshold set to 8.54 kcal/mol for reference 1 Delocalization list threshold set to 1.72 kcal/mol for reference 2 Delocalization list threshold set to 2.09 kcal/mol for reference 3 Reference 1: rho*=1.35572, f(w)=0.88443 converged after 18 iterations Reference 2: rho*=1.03386, f(w)=0.95253 converged after 94 iterations Reference 3: rho*=1.07968, f(w)=0.95428 converged after 106 iterations Multi-ref( 3): D(W)=0.09128, F(W)=0.21785 converged after 215 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.26455 1.35572 0.16535 0.88443 0.88617 0.88617 2 0.38024 1.03386 0.11108 0.95253 0.96379 0.96379 3 0.35521 1.07968 0.11860 0.95428 0.96454 0.96454 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. N 0 1 0 1 2 2. O 1 2 1 0 0 3. H 0 1 0 0 0 4. O 1 0 0 3 0 5. O 2 0 0 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 36.13 2*(3) 33.40 N 1- O 4, ( N 1- O 5), ( O 4), O 5 3*(3) 10.85 ( N 1- O 5), O 4- O 5, N 1, ( O 4) 4 (2) 4.51 N 1- O 2, ( N 1- O 5), ( O 2), O 5 5 4.17 ( N 1- O 2), N 1- O 4, O 2, ( O 4) 6 2.18 ( N 1- O 2), N 1- O 5, O 2, ( O 5) 7 2.00 ( N 1- O 2), N 1- O 4, N 1- O 4, ( N 1- O 5), O 2, ( O 4), ( O 4), O 5 8 1.44 ( N 1- O 2), O 4- O 5, N 1, O 2, ( O 4), ( O 5) 9 1.44 ( N 1- O 2), N 1- O 4, ( N 1- O 5), O 4- O 5, N 1, O 2, ( O 4), ( O 4) 10 (2) 0.99 ( N 1- O 4), O 4- O 5, N 1, ( O 5) 11 (2) 0.83 N 1- O 4, ( N 1- O 5), ( N 1- O 5), O 4- O 5, N 1, ( O 4), ( O 4), O 5 12 (2) 0.59 ( N 1- O 4), N 1- O 5, O 4, ( O 5) 13 (2) 0.49 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 0.36 ( 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 0.30 ( N 1- O 5), ( N 1- O 5), O 4- O 5, O 4- O 5, N 1, N 1, ( O 4), ( O 4) 16 0.15 N 1- O 2, ( N 1- O 4), ( O 2), O 4 17-18 0.17 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. N t 0.1688 0.9359 0.0000 1.4282 1.4670 c --- 0.8154 0.0000 1.1465 1.1822 i --- 0.1205 0.0000 0.2817 0.2848 2. O t 0.9359 2.0658 0.9983 0.0000 0.0000 c 0.8154 --- 0.4888 0.0000 0.0000 i 0.1205 --- 0.5095 0.0000 0.0000 3. H t 0.0000 0.9983 0.0000 0.0000 0.0000 c 0.0000 0.4888 --- 0.0000 0.0000 i 0.0000 0.5095 --- 0.0000 0.0000 4. O t 1.4282 0.0000 0.0000 2.4029 0.1688 c 1.1465 0.0000 0.0000 --- 0.1345 i 0.2817 0.0000 0.0000 --- 0.0343 5. O t 1.4670 0.0000 0.0000 0.1688 2.3642 c 1.1822 0.0000 0.0000 0.1345 --- i 0.2848 0.0000 0.0000 0.0343 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.8312 3.1442 0.6870 2. O 1.9342 1.3043 0.6300 3. H 0.9983 0.4888 0.5095 4. O 1.5971 1.2811 0.3160 5. O 1.6358 1.3168 0.3191 $NRTSTR STR ! Wgt = 36.13% 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 = 33.40% 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 = 10.85% 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 1124539 words Maximum scratch memory used by G09NBO was 27921 words Read Unf file /scratch/webmo-13362/112351/Gau-17295.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title HO3N nitric acid NAtoms= 5 NBasis= 62 NBsUse= 62 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= -280.878555301 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-8\SP\RB3LYP\6-31G(d)\H1N1O3\BESSELMAN\24-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ HO3N nitric acid\\0,1\N\O,1,1.410036589\H,2,0.978519053,1,102.6085241\ O,1,1.217309336,2,115.6635238,3,0.,0\O,1,1.202575847,2,113.9234109,3,1 80.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-280.8785553\RMSD=5.265e -09\Dipole=0.5999567,0.,0.704713\Quadrupole=-0.906238,0.6553723,0.2508 657,0.,2.2398339,0.\PG=CS [SG(H1N1O3)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 14:04:35 2017.