Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124608/Gau-3052.inp" -scrdir="/scratch/webmo-13362/124608/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3053. 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 25-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; ------- NO2(+1) ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 Variables: B1 1.10824 B2 1.10824 A1 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 1.108241 3 8 0 0.000000 0.000000 -1.108241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.108241 0.000000 3 O 1.108241 2.216482 0.000000 Stoichiometry NO2(1+) Framework group D*H[O(N),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.108241 3 8 0 0.000000 0.000000 -1.108241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.8628394 12.8628394 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 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 26 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.7589775482 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 6.42D-04 NBF= 22 4 8 8 2 17 10 10 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 8 8 2 17 10 10 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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=6478771. 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) = -204.697163633 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -20.16011 -20.16006 -15.44446 -1.86570 -1.74401 Alpha occ. eigenvalues -- -1.11305 -1.08500 -1.08500 -1.04156 -0.83592 Alpha occ. eigenvalues -- -0.83592 Alpha virt. eigenvalues -- -0.34823 -0.34823 -0.23473 -0.11376 -0.11376 Alpha virt. eigenvalues -- -0.10078 -0.08199 -0.02661 -0.00486 -0.00486 Alpha virt. eigenvalues -- 0.05114 0.10088 0.10088 0.13858 0.18195 Alpha virt. eigenvalues -- 0.43395 0.43395 0.46192 0.51496 0.51496 Alpha virt. eigenvalues -- 0.66013 0.69801 0.70691 0.70691 0.71101 Alpha virt. eigenvalues -- 0.86953 0.86953 0.88362 0.88362 0.91132 Alpha virt. eigenvalues -- 1.10508 1.10952 1.10954 1.41341 1.41343 Alpha virt. eigenvalues -- 1.61556 1.68713 1.68713 2.16039 2.32409 Alpha virt. eigenvalues -- 2.32409 2.45277 2.49798 3.40930 3.40930 Alpha virt. eigenvalues -- 4.19150 4.19656 4.19660 4.28797 4.28797 Alpha virt. eigenvalues -- 4.37324 4.70158 4.70158 4.88194 4.88194 Alpha virt. eigenvalues -- 5.51163 6.07531 6.23726 6.23729 6.32716 Alpha virt. eigenvalues -- 6.32720 6.52379 6.52379 6.56661 6.62090 Alpha virt. eigenvalues -- 6.62090 7.16812 35.35847 49.67354 49.79009 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -20.16011 -20.16006 -15.44446 -1.86570 -1.74401 1 1 N 1S 0.00000 0.00005 0.55882 -0.09656 0.00000 2 2S 0.00000 0.00003 0.46573 -0.15515 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00018 0.00000 0.00000 0.00000 0.18329 6 3S 0.00000 0.00146 0.01098 0.43549 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00131 0.00000 0.00000 0.00000 0.23612 10 4S 0.00000 -0.00490 0.00689 0.12892 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.01768 0.00000 0.00000 0.00000 -0.05231 14 5S 0.00000 -0.00539 -0.00352 0.07279 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00085 0.00000 0.00000 0.00000 0.02811 18 6D 0 0.00000 0.00008 0.00101 0.02416 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.00255 0.00258 0.01948 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.39095 0.39095 -0.00014 -0.06213 -0.07479 29 2S 0.33199 0.33198 -0.00009 -0.10159 -0.12291 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00171 -0.00154 -0.00055 -0.06751 -0.07046 33 3S 0.00706 0.00692 0.00004 0.29062 0.35483 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00053 -0.00051 0.00158 -0.09787 -0.10477 37 4S -0.01642 -0.00131 -0.00637 0.16062 0.26683 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00604 -0.00026 0.00328 -0.03458 -0.05726 41 5S -0.00280 0.00433 0.00235 -0.06034 -0.04758 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00051 -0.00103 -0.00093 0.01745 0.00808 45 6D 0 0.00029 0.00029 0.00008 0.00967 0.01118 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 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00076 -0.00020 -0.00150 0.01311 0.01397 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 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.39095 0.39095 -0.00014 -0.06213 0.07479 56 2S -0.33199 0.33198 -0.00009 -0.10159 0.12291 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00171 0.00154 0.00055 0.06751 -0.07046 60 3S -0.00706 0.00692 0.00004 0.29062 -0.35483 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00053 0.00051 -0.00158 0.09787 -0.10477 64 4S 0.01642 -0.00131 -0.00637 0.16062 -0.26683 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00604 0.00026 -0.00328 0.03458 -0.05726 68 5S 0.00280 0.00433 0.00235 -0.06034 0.04758 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00051 0.00103 0.00093 -0.01745 0.00808 72 6D 0 -0.00029 0.00029 0.00008 0.00967 -0.01118 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00076 -0.00020 -0.00150 0.01311 -0.01397 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIU)--O (PIU)--O (SGU)--O (PIG)--O Eigenvalues -- -1.11305 -1.08500 -1.08500 -1.04156 -0.83592 1 1 N 1S -0.06606 0.00000 0.00000 0.00000 0.00000 2 2S -0.11140 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.22008 0.00000 0.00000 4 2PY 0.00000 0.22008 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.15928 0.00000 6 3S 0.36624 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.34533 0.00000 0.00000 8 3PY 0.00000 0.34533 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.24757 0.00000 10 4S 0.23166 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.15060 0.00000 0.00000 12 4PY 0.00000 0.15060 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.16239 0.00000 14 5S -0.03659 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.04246 0.00000 0.00000 16 5PY 0.00000 0.04246 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.05339 0.00000 18 6D 0 0.00689 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.02751 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.01622 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.09910 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.06454 0.00000 0.00000 -0.04799 0.00000 29 2S 0.10807 0.00000 0.00000 -0.08025 0.00000 30 2PX 0.00000 0.00000 0.14601 0.00000 0.00000 31 2PY 0.00000 0.14601 0.00000 0.00000 0.22519 32 2PZ -0.13368 0.00000 0.00000 0.17617 0.00000 33 3S -0.33088 0.00000 0.00000 0.24257 0.00000 34 3PX 0.00000 0.00000 0.22398 0.00000 0.00000 35 3PY 0.00000 0.22398 0.00000 0.00000 0.33358 36 3PZ -0.19161 0.00000 0.00000 0.24751 0.00000 37 4S 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0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00021 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00008 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00008 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.52795 57 2PX 0.00000 0.14406 58 2PY 0.00000 0.00000 0.14406 59 2PZ 0.00000 0.00000 0.00000 0.11687 60 3S -0.09934 0.00000 0.00000 0.00000 0.75757 61 3PX 0.00000 0.13197 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.13197 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.10184 0.00000 64 4S -0.04182 0.00000 0.00000 0.00000 0.52439 65 4PX 0.00000 0.03015 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.03015 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.01359 0.00000 68 5S 0.00239 0.00000 0.00000 0.00000 -0.03687 69 5PX 0.00000 -0.00031 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 -0.00031 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 -0.00043 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PX 0.32289 62 3PY 0.00000 0.32289 63 3PZ 0.00000 0.00000 0.23708 64 4S 0.00000 0.00000 0.00000 0.72323 65 4PX 0.14297 0.00000 0.00000 0.00000 0.16240 66 4PY 0.00000 0.14297 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.06154 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 -0.05740 0.00000 69 5PX -0.00201 0.00000 0.00000 0.00000 -0.00355 70 5PY 0.00000 -0.00201 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 -0.00254 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PY 0.16240 67 4PZ 0.00000 0.04193 68 5S 0.00000 0.00000 0.01336 69 5PX 0.00000 0.00000 0.00000 0.00292 70 5PY -0.00355 0.00000 0.00000 0.00000 0.00292 71 5PZ 0.00000 -0.00309 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00092 72 6D 0 0.00000 0.00087 73 6D+1 0.00000 0.00000 0.00038 74 6D-1 0.00000 0.00000 0.00000 0.00038 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00047 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00047 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00047 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00000 77 7D 0 0.00000 0.00125 78 7D+1 0.00000 0.00000 0.00312 79 7D-1 0.00000 0.00000 0.00000 0.00312 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 81 7D-2 0.00000 Gross orbital populations: 1 1 1 N 1S 1.09730 2 2S 0.89546 3 2PX 0.23162 4 2PY 0.23162 5 2PZ 0.29765 6 3S 0.91785 7 3PX 0.54729 8 3PY 0.54729 9 3PZ 0.57824 10 4S 0.24821 11 4PX 0.22087 12 4PY 0.22087 13 4PZ -0.17463 14 5S 0.09608 15 5PX 0.03273 16 5PY 0.03273 17 5PZ 0.06686 18 6D 0 0.00877 19 6D+1 0.01163 20 6D-1 0.01163 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.02719 24 7D+1 0.13919 25 7D-1 0.13919 26 7D+2 0.00000 27 7D-2 0.00000 28 2 O 1S 1.08689 29 2S 0.90742 30 2PX 0.32032 31 2PY 0.32032 32 2PZ 0.27362 33 3S 1.07068 34 3PX 0.67430 35 3PY 0.67430 36 3PZ 0.59392 37 4S 0.93556 38 4PX 0.41351 39 4PY 0.41351 40 4PZ 0.20185 41 5S -0.10005 42 5PX -0.02288 43 5PY -0.02288 44 5PZ -0.01705 45 6D 0 0.00462 46 6D+1 0.00188 47 6D-1 0.00188 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.01305 51 7D+1 0.02120 52 7D-1 0.02120 53 7D+2 0.00000 54 7D-2 0.00000 55 3 O 1S 1.08689 56 2S 0.90742 57 2PX 0.32032 58 2PY 0.32032 59 2PZ 0.27362 60 3S 1.07068 61 3PX 0.67430 62 3PY 0.67430 63 3PZ 0.59392 64 4S 0.93556 65 4PX 0.41351 66 4PY 0.41351 67 4PZ 0.20185 68 5S -0.10005 69 5PX -0.02288 70 5PY -0.02288 71 5PZ -0.01705 72 6D 0 0.00462 73 6D+1 0.00188 74 6D-1 0.00188 75 6D+2 0.00000 76 6D-2 0.00000 77 7D 0 0.01305 78 7D+1 0.02120 79 7D-1 0.02120 80 7D+2 0.00000 81 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 3 1 N 5.397131 0.514248 0.514248 2 O 0.514248 7.343717 -0.070779 3 O 0.514248 -0.070779 7.343717 Mulliken charges: 1 1 N 0.574373 2 O 0.212814 3 O 0.212814 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.574373 2 O 0.212814 3 O 0.212814 Electronic spatial extent (au): = 97.0846 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6982 YY= -12.6982 ZZ= -10.7971 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6337 YY= -0.6337 ZZ= 1.2674 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9938 YYYY= -7.9938 ZZZZ= -68.4514 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6646 XXZZ= -13.7816 YYZZ= -13.7816 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.875897754817D+01 E-N=-6.108867508481D+02 KE= 2.041305686509D+02 Symmetry AG KE= 1.149095288737D+02 Symmetry B1G KE= 2.814900383290D-33 Symmetry B2G KE= 5.258227771918D+00 Symmetry B3G KE= 5.258227771918D+00 Symmetry AU KE= 4.354525488049D-34 Symmetry B1U KE= 7.037006931695D+01 Symmetry B2U KE= 4.167257458213D+00 Symmetry B3U KE= 4.167257458213D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -20.160112 29.228342 2 (SGG)--O -20.160063 29.228435 3 (SGG)--O -15.444461 22.127342 4 (SGG)--O -1.865701 2.895019 5 (SGU)--O -1.744015 3.016652 6 (SGG)--O -1.113055 3.203968 7 (PIU)--O -1.084996 2.083629 8 (PIU)--O -1.084996 2.083629 9 (SGU)--O -1.041565 2.940041 10 (PIG)--O -0.835920 2.629114 11 (PIG)--O -0.835920 2.629114 12 (PIU)--V -0.348228 3.046097 13 (PIU)--V -0.348228 3.046097 14 (SGG)--V -0.234728 1.515699 15 (PIU)--V -0.113757 0.346766 16 (PIU)--V -0.113757 0.346766 17 (SGU)--V -0.100779 0.332937 18 (SGG)--V -0.081987 2.396290 19 (SGG)--V -0.026608 0.433977 20 (PIG)--V -0.004858 0.454932 21 (PIG)--V -0.004858 0.454932 22 (SGU)--V 0.051135 0.436908 23 (PIU)--V 0.100879 0.562685 24 (PIU)--V 0.100879 0.562685 25 (SGG)--V 0.138582 1.295797 26 (SGU)--V 0.181953 0.868818 27 (PIU)--V 0.433955 1.775438 28 (PIU)--V 0.433955 1.775438 29 (SGU)--V 0.461924 3.703966 30 (DLTG)--V 0.514961 1.595297 31 (DLTG)--V 0.514964 1.595298 32 (SGG)--V 0.660126 2.509602 33 (SGU)--V 0.698006 2.582066 34 (PIG)--V 0.706910 2.210795 35 (PIG)--V 0.706910 2.210795 36 (SGG)--V 0.711015 1.825031 37 (PIU)--V 0.869526 2.530818 38 (PIU)--V 0.869526 2.530818 39 (PIG)--V 0.883622 2.673932 40 (PIG)--V 0.883622 2.673932 41 (SGU)--V 0.911320 3.183431 42 (SGG)--V 1.105080 3.507948 43 (DLTU)--V 1.109518 2.281615 44 (DLTU)--V 1.109538 2.281628 45 (DLTG)--V 1.413407 2.574603 46 (DLTG)--V 1.413425 2.574618 47 (SGU)--V 1.615565 4.564281 48 (PIU)--V 1.687129 3.295441 49 (PIU)--V 1.687129 3.295441 50 (SGG)--V 2.160395 4.798177 51 (PIG)--V 2.324086 3.813335 52 (PIG)--V 2.324086 3.813335 53 (SGU)--V 2.452770 4.724096 54 (SGG)--V 2.497979 5.680730 55 (PIU)--V 3.409303 8.884836 56 (PIU)--V 3.409303 8.884836 57 (SGU)--V 4.191499 10.541833 58 (DLTG)--V 4.196556 7.158350 59 (DLTG)--V 4.196595 7.158349 60 (PIG)--V 4.287973 7.409370 61 (PIG)--V 4.287973 7.409370 62 (SGG)--V 4.373235 8.410127 63 (PIU)--V 4.701584 11.810327 64 (PIU)--V 4.701584 11.810327 65 (PIG)--V 4.881938 11.739024 66 (PIG)--V 4.881938 11.739024 67 (SGG)--V 5.511635 12.125844 68 (SGU)--V 6.075312 12.606987 69 (DLTU)--V 6.237261 10.123322 70 (DLTU)--V 6.237290 10.123309 71 (DLTG)--V 6.327160 10.195891 72 (DLTG)--V 6.327196 10.195876 73 (PIU)--V 6.523795 10.433358 74 (PIU)--V 6.523795 10.433358 75 (SGU)--V 6.566611 10.507090 76 (PIG)--V 6.620905 10.552743 77 (PIG)--V 6.620905 10.552743 78 (SGG)--V 7.168117 11.489525 79 (SGG)--V 35.358474 89.147621 80 (SGU)--V 49.673541 123.688280 81 (SGG)--V 49.790089 123.667162 Total kinetic energy from orbitals= 2.041305686509D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124608/Gau-3053.EIn" output file "/scratch/webmo-13362/124608/Gau-3053.EOu" message file "/scratch/webmo-13362/124608/Gau-3053.EMs" fchk file "/scratch/webmo-13362/124608/Gau-3053.EFC" mat. el file "/scratch/webmo-13362/124608/Gau-3053.EUF" Writing Wrt12E file "/scratch/webmo-13362/124608/Gau-3053.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 3321 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: NO2(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -15.44442 2 N 1 s Val( 2s) 0.94124 -0.78403 3 N 1 s Ryd( 3s) 0.00003 23.73523 4 N 1 s Ryd( 5s) 0.00000 1.00040 5 N 1 s Ryd( 4s) 0.00000 6.38997 6 N 1 px Val( 2p) 1.05242 -0.71643 7 N 1 px Ryd( 3p) 0.00058 0.60327 8 N 1 px Ryd( 4p) 0.00005 2.26311 9 N 1 px Ryd( 5p) 0.00000 1.07448 10 N 1 py Val( 2p) 1.05242 -0.71643 11 N 1 py Ryd( 3p) 0.00058 0.60327 12 N 1 py Ryd( 4p) 0.00005 2.26311 13 N 1 py Ryd( 5p) 0.00000 1.07448 14 N 1 pz Val( 2p) 1.02645 -0.54617 15 N 1 pz Ryd( 3p) 0.01790 0.95775 16 N 1 pz Ryd( 4p) 0.00027 6.47111 17 N 1 pz Ryd( 5p) 0.00000 3.60364 18 N 1 dxy Ryd( 3d) 0.00000 1.41500 19 N 1 dxy Ryd( 4d) 0.00000 3.53821 20 N 1 dxz Ryd( 3d) 0.00763 2.37185 21 N 1 dxz Ryd( 4d) 0.00001 3.75837 22 N 1 dyz Ryd( 3d) 0.00763 2.37185 23 N 1 dyz Ryd( 4d) 0.00001 3.75837 24 N 1 dx2y2 Ryd( 4d) 0.00000 1.41499 25 N 1 dx2y2 Ryd( 3d) 0.00000 3.53817 26 N 1 dz2 Ryd( 3d) 0.00193 2.81377 27 N 1 dz2 Ryd( 4d) 0.00040 4.27565 28 O 2 s Cor( 1s) 1.99999 -20.15865 29 O 2 s Val( 2s) 1.72000 -1.20520 30 O 2 s Ryd( 3s) 0.00075 2.24280 31 O 2 s Ryd( 4s) 0.00007 4.19190 32 O 2 s Ryd( 5s) 0.00000 44.14243 33 O 2 px Val( 2p) 1.45876 -0.75020 34 O 2 px Ryd( 3p) 0.00171 0.56605 35 O 2 px Ryd( 4p) 0.00001 1.39182 36 O 2 px Ryd( 5p) 0.00001 3.60696 37 O 2 py Val( 2p) 1.45876 -0.75020 38 O 2 py Ryd( 3p) 0.00171 0.56605 39 O 2 py Ryd( 4p) 0.00001 1.39182 40 O 2 py Ryd( 5p) 0.00001 3.60696 41 O 2 pz Val( 2p) 1.27660 -0.68016 42 O 2 pz Ryd( 4p) 0.00039 0.71008 43 O 2 pz Ryd( 3p) 0.00046 1.51468 44 O 2 pz Ryd( 5p) 0.00004 4.36911 45 O 2 dxy Ryd( 3d) 0.00000 1.32448 46 O 2 dxy Ryd( 4d) 0.00000 6.09837 47 O 2 dxz Ryd( 3d) 0.00911 1.62808 48 O 2 dxz Ryd( 4d) 0.00006 6.40188 49 O 2 dyz Ryd( 3d) 0.00911 1.62808 50 O 2 dyz Ryd( 4d) 0.00006 6.40188 51 O 2 dx2y2 Ryd( 4d) 0.00000 1.32449 52 O 2 dx2y2 Ryd( 3d) 0.00000 6.09841 53 O 2 dz2 Ryd( 3d) 0.00751 2.22968 54 O 2 dz2 Ryd( 4d) 0.00008 6.59753 55 O 3 s Cor( 1s) 1.99999 -20.15865 56 O 3 s Val( 2s) 1.72000 -1.20520 57 O 3 s Ryd( 3s) 0.00075 2.24280 58 O 3 s Ryd( 4s) 0.00007 4.19190 59 O 3 s Ryd( 5s) 0.00000 44.14243 60 O 3 px Val( 2p) 1.45876 -0.75020 61 O 3 px Ryd( 3p) 0.00171 0.56605 62 O 3 px Ryd( 4p) 0.00001 1.39182 63 O 3 px Ryd( 5p) 0.00001 3.60696 64 O 3 py Val( 2p) 1.45876 -0.75020 65 O 3 py Ryd( 3p) 0.00171 0.56605 66 O 3 py Ryd( 4p) 0.00001 1.39182 67 O 3 py Ryd( 5p) 0.00001 3.60696 68 O 3 pz Val( 2p) 1.27660 -0.68016 69 O 3 pz Ryd( 4p) 0.00039 0.71008 70 O 3 pz Ryd( 3p) 0.00046 1.51468 71 O 3 pz Ryd( 5p) 0.00004 4.36911 72 O 3 dxy Ryd( 3d) 0.00000 1.32448 73 O 3 dxy Ryd( 4d) 0.00000 6.09837 74 O 3 dxz Ryd( 3d) 0.00911 1.62808 75 O 3 dxz Ryd( 4d) 0.00006 6.40188 76 O 3 dyz Ryd( 3d) 0.00911 1.62808 77 O 3 dyz Ryd( 4d) 0.00006 6.40188 78 O 3 dx2y2 Ryd( 4d) 0.00000 1.32449 79 O 3 dx2y2 Ryd( 3d) 0.00000 6.09841 80 O 3 dz2 Ryd( 3d) 0.00751 2.22968 81 O 3 dz2 Ryd( 4d) 0.00008 6.59753 Population inversion found on atom N 1 Population inversion found on atom O 2 Population inversion found on atom O 3 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.89040 2.00000 4.07253 0.03707 6.10960 O 2 0.05480 1.99999 5.91411 0.03109 7.94520 O 3 0.05480 1.99999 5.91411 0.03109 7.94520 ==================================================================== * Total * 1.00000 5.99998 15.90076 0.09926 22.00000 Natural Population --------------------------------------------------------- Core 5.99998 ( 99.9997% of 6) Valence 15.90076 ( 99.3797% of 16) Natural Minimal Basis 21.90074 ( 99.5488% of 22) Natural Rydberg Basis 0.09926 ( 0.4512% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 0.94)2p( 3.13)3p( 0.02)3d( 0.02) O 2 [core]2s( 1.72)2p( 4.19)3d( 0.03) O 3 [core]2s( 1.72)2p( 4.19)3d( 0.03) 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 20.88663 1.11337 3 4 0 4 2 2 2 2 1.46 19.82594 2.17406 3 2 0 6 0 2 3 3 1.90 20.88663 1.11337 3 4 0 4 2 2 4 2 1.90 20.88663 1.11337 3 4 0 4 2 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99998 (100.000% of 6) Valence Lewis 14.88664 ( 93.042% of 16) ================== ============================= Total Lewis 20.88663 ( 94.939% of 22) ----------------------------------------------------- Valence non-Lewis 1.06586 ( 4.845% of 22) Rydberg non-Lewis 0.04752 ( 0.216% of 22) ================== ============================= Total non-Lewis 1.11337 ( 5.061% of 22) ------------------------------------------------------- (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. (1.99999) 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. (1.99999) CR ( 1) O 3 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. (1.97863) LP ( 1) O 2 s( 72.90%)p 0.37( 27.04%)d 0.00( 0.06%) 0.0000 0.8538 0.0076 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5200 0.0015 0.0048 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 -0.0010 5. (1.97863) LP ( 1) O 3 s( 72.90%)p 0.37( 27.04%)d 0.00( 0.06%) 0.0000 0.8538 0.0076 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5200 -0.0015 -0.0048 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 -0.0010 6. (1.46790) LP ( 2) O 3 s( 0.00%)p 1.00( 99.38%)d 0.01( 0.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 0.0047 -0.0027 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0786 -0.0023 0.0000 0.0000 0.0000 0.0000 7. (1.46790) LP ( 3) O 3 s( 0.00%)p 1.00( 99.38%)d 0.01( 0.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9969 0.0047 -0.0027 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0786 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99855) BD ( 1) N 1- O 2 ( 48.98%) 0.6998* N 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%) 0.0000 0.7064 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0413 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0289 -0.0142 ( 51.02%) 0.7143* O 2 s( 27.11%)p 2.67( 72.27%)d 0.02( 0.62%) 0.0000 0.5201 -0.0241 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8499 0.0176 -0.0035 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0781 0.0075 9. (1.99824) BD ( 2) N 1- O 2 ( 35.87%) 0.5989* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0234 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0585 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 64.13%) 0.8008* O 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0082 -0.0024 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0771 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99824) BD ( 3) N 1- O 2 ( 35.87%) 0.5989* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0234 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0585 0.0026 0.0000 0.0000 0.0000 0.0000 ( 64.13%) 0.8008* O 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0082 -0.0024 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0771 0.0001 0.0000 0.0000 0.0000 0.0000 11. (1.99855) BD ( 1) N 1- O 3 ( 48.98%) 0.6998* N 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%) 0.0000 0.7064 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0413 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0289 -0.0142 ( 51.02%) 0.7143* O 3 s( 27.11%)p 2.67( 72.27%)d 0.02( 0.62%) 0.0000 0.5201 -0.0241 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8499 -0.0176 0.0035 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0781 0.0075 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01407) BD*( 1) N 1- O 2 ( 51.02%) 0.7143* N 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%) 0.0000 0.7064 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0413 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0289 -0.0142 ( 48.98%) -0.6998* O 2 s( 27.11%)p 2.67( 72.27%)d 0.02( 0.62%) 0.0000 0.5201 -0.0241 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8499 0.0176 -0.0035 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0781 0.0075 13. (0.51886) BD*( 2) N 1- O 2 ( 64.13%) 0.8008* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0234 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0585 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 35.87%) -0.5989* O 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0082 -0.0024 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0771 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.51886) BD*( 3) N 1- O 2 ( 64.13%) 0.8008* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0234 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0585 0.0026 0.0000 0.0000 0.0000 0.0000 ( 35.87%) -0.5989* O 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0082 -0.0024 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0771 0.0001 0.0000 0.0000 0.0000 0.0000 15. (0.01407) BD*( 1) N 1- O 3 ( 51.02%) 0.7143* N 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%) 0.0000 0.7064 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0413 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0289 -0.0142 ( 48.98%) -0.6998* O 3 s( 27.11%)p 2.67( 72.27%)d 0.02( 0.62%) 0.0000 0.5201 -0.0241 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8499 -0.0176 0.0035 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0781 0.0075 16. (0.01566) RY ( 1) N 1 s( 0.00%)p 1.00(100.00%) 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 0.0573 0.9961 -0.0670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.01123) RY ( 2) N 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0586 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.01123) RY ( 3) N 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0586 -0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 0.0442 0.0000 0.0000 0.0000 0.0000 19. (0.00055) RY ( 4) N 1 s( 5.48%)p 0.00( 0.00%)d17.24( 94.52%) 0.0000 0.0370 0.2312 0.0000 -0.0005 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 -0.9637 -0.1285 20. (0.00000) RY ( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY ( 6) N 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY (10) N 1 s( 85.51%)p 0.00( 0.00%)d 0.17( 14.49%) 26. (0.00000) RY (11) N 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY (12) N 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY (13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY (14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (15) N 1 s( 92.29%)p 0.00( 0.00%)d 0.08( 7.71%) 31. (0.00000) RY (16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY (17) N 1 s( 71.98%)p 0.00( 0.00%)d 0.39( 28.02%) 33. (0.00000) RY (18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY (19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY (20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY (21) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY (22) N 1 s( 44.94%)p 0.00( 0.00%)d 1.23( 55.06%) 38. (0.00202) RY ( 1) O 2 s( 0.00%)p 1.00( 95.57%)d 0.05( 4.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.9766 -0.0225 -0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1208 0.1723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (0.00202) RY ( 2) O 2 s( 0.00%)p 1.00( 95.57%)d 0.05( 4.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.9766 -0.0225 -0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1208 0.1723 0.0000 0.0000 0.0000 0.0000 40. (0.00061) RY ( 3) O 2 s( 16.76%)p 4.64( 77.80%)d 0.32( 5.44%) 0.0000 0.0099 0.2567 0.3187 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.3279 -0.8136 0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1782 0.1506 41. (0.00003) RY ( 4) O 2 s( 39.15%)p 0.50( 19.69%)d 1.05( 41.16%) 42. (0.00000) RY ( 5) O 2 s( 4.83%)p17.09( 82.53%)d 2.62( 12.64%) 43. (0.00000) RY ( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 46. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY (10) O 2 s( 10.96%)p 4.12( 45.13%)d 4.01( 43.91%) 48. (0.00000) RY (11) O 2 s( 79.61%)p 0.23( 18.54%)d 0.02( 1.84%) 49. (0.00000) RY (12) O 2 s( 25.95%)p 1.40( 36.26%)d 1.46( 37.79%) 50. (0.00000) RY (13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (15) O 2 s( 0.00%)p 1.00( 2.10%)d46.69( 97.90%) 53. (0.00000) RY (16) O 2 s( 0.00%)p 1.00( 2.92%)d33.20( 97.08%) 54. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 2.10%)d46.69( 97.90%) 55. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 2.92%)d33.20( 97.08%) 56. (0.00000) RY (19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00000) RY (20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00000) RY (21) O 2 s( 55.35%)p 0.14( 7.77%)d 0.67( 36.88%) 59. (0.00000) RY (22) O 2 s( 67.37%)p 0.19( 12.96%)d 0.29( 19.66%) 60. (0.00176) RY ( 1) O 3 s( 0.00%)p 1.00( 95.60%)d 0.05( 4.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 0.9766 -0.0224 -0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1197 -0.1723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (0.00176) RY ( 2) O 3 s( 0.00%)p 1.00( 95.60%)d 0.05( 4.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 0.9766 -0.0224 -0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1197 -0.1723 0.0000 0.0000 0.0000 0.0000 62. (0.00061) RY ( 3) O 3 s( 16.76%)p 4.64( 77.80%)d 0.32( 5.44%) 0.0000 0.0099 0.2567 0.3187 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 0.3279 0.8136 -0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1782 0.1506 63. (0.00003) RY ( 4) O 3 s( 39.15%)p 0.50( 19.69%)d 1.05( 41.16%) 64. (0.00000) RY ( 5) O 3 s( 4.83%)p17.09( 82.53%)d 2.62( 12.64%) 65. (0.00000) RY ( 6) O 3 s( 0.00%)p 1.00(100.00%) 66. (0.00000) RY ( 7) O 3 s( 25.95%)p 1.40( 36.26%)d 1.46( 37.79%) 67. (0.00000) RY ( 8) O 3 s( 60.71%)p 0.61( 36.83%)d 0.04( 2.46%) 68. (0.00000) RY ( 9) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY (10) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 70. (0.00000) RY (11) O 3 s( 71.76%)p 0.12( 8.61%)d 0.27( 19.63%) 71. (0.00000) RY (12) O 3 s( 0.00%)p 1.00(100.00%) 72. (0.00000) RY (13) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 73. (0.00000) RY (14) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 74. (0.00000) RY (15) O 3 s( 0.00%)p 1.00( 2.10%)d46.69( 97.90%) 75. (0.00000) RY (16) O 3 s( 0.00%)p 1.00( 2.92%)d33.20( 97.08%) 76. (0.00000) RY (17) O 3 s( 0.00%)p 1.00( 2.01%)d48.78( 97.99%) 77. (0.00000) RY (18) O 3 s( 0.00%)p 1.00( 3.02%)d32.13( 96.98%) 78. (0.00000) RY (19) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 79. (0.00000) RY (20) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00000) RY (21) O 3 s( 55.35%)p 0.14( 7.77%)d 0.67( 36.88%) 81. (0.00000) RY (22) O 3 s( 25.49%)p 1.22( 31.19%)d 1.70( 43.32%) 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 =============================================================================== 4. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 5. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 6. LP ( 2) O 3 -- -- 88.2 90.0 -- -- -- -- 7. LP ( 3) O 3 -- -- 88.2 180.0 -- -- -- -- 9. BD ( 2) N 1- O 2 0.0 0.0 86.9 180.0 86.9 92.0 180.0 88.0 10. BD ( 3) N 1- O 2 0.0 0.0 86.9 90.0 86.9 92.0 90.0 88.0 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 2:- N 1-: O 3 50.5/49.5 3.9850 9 7 10 11 7 2. O 2:- N 1-: O 3 50.5/49.5 3.9850 10 6 12 13 6 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 4. LP ( 1) O 2 15. BD*( 1) N 1- O 3 13.20 1.52 0.126 4. LP ( 1) O 2 16. RY ( 1) N 1 11.20 2.19 0.140 4. LP ( 1) O 2 26. RY (11) N 1 0.66 5.28 0.053 4. LP ( 1) O 2 62. RY ( 3) O 3 0.64 2.30 0.034 4. LP ( 1) O 2 63. RY ( 4) O 3 0.61 5.34 0.051 5. LP ( 1) O 3 12. BD*( 1) N 1- O 2 13.20 1.52 0.126 5. LP ( 1) O 3 16. RY ( 1) N 1 11.20 2.19 0.140 5. LP ( 1) O 3 26. RY (11) N 1 0.66 5.28 0.053 5. LP ( 1) O 3 40. RY ( 3) O 2 0.64 2.30 0.034 5. LP ( 1) O 3 41. RY ( 4) O 2 0.61 5.34 0.051 6. LP ( 2) O 3 14. BD*( 3) N 1- O 2 266.22 0.30 0.250 6. LP ( 2) O 3 18. RY ( 3) N 1 9.49 3.03 0.151 6. LP ( 2) O 3 22. RY ( 7) N 1 1.28 1.36 0.037 6. LP ( 2) O 3 61. RY ( 2) O 3 0.53 1.52 0.025 6. LP ( 2) O 3 76. RY (17) O 3 3.15 2.37 0.077 7. LP ( 3) O 3 13. BD*( 2) N 1- O 2 266.22 0.30 0.250 7. LP ( 3) O 3 17. RY ( 2) N 1 9.49 3.03 0.151 7. LP ( 3) O 3 36. RY (21) N 1 1.28 1.36 0.037 7. LP ( 3) O 3 60. RY ( 1) O 3 0.53 1.52 0.025 7. LP ( 3) O 3 74. RY (15) O 3 3.17 2.33 0.077 8. BD ( 1) N 1- O 2 15. BD*( 1) N 1- O 3 2.88 2.02 0.068 8. BD ( 1) N 1- O 2 62. RY ( 3) O 3 1.02 2.80 0.048 9. BD ( 2) N 1- O 2 13. BD*( 2) N 1- O 2 7.62 0.54 0.057 9. BD ( 2) N 1- O 2 60. RY ( 1) O 3 1.96 1.77 0.053 10. BD ( 3) N 1- O 2 14. BD*( 3) N 1- O 2 7.62 0.54 0.057 10. BD ( 3) N 1- O 2 61. RY ( 2) O 3 1.96 1.77 0.053 11. BD ( 1) N 1- O 3 12. BD*( 1) N 1- O 2 2.88 2.02 0.068 11. BD ( 1) N 1- O 3 40. RY ( 3) O 2 1.02 2.80 0.048 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (NO2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -15.44442 2. CR ( 1) O 2 1.99999 -20.15865 3. CR ( 1) O 3 1.99999 -20.15865 4. LP ( 1) O 2 1.97863 -1.18039 15(v),16(v),26(v),62(r) 63(r) 5. LP ( 1) O 3 1.97863 -1.18039 12(v),16(v),26(v),40(r) 41(r) 6. LP ( 2) O 3 1.46790 -0.75380 14(v),18(v),76(g),22(v) 61(g) 7. LP ( 3) O 3 1.46790 -0.75380 13(v),17(v),74(g),36(v) 60(g) 8. BD ( 1) N 1- O 2 1.99855 -1.68119 15(g),62(v) 9. BD ( 2) N 1- O 2 1.99824 -1.00330 13(g),60(v) 10. BD ( 3) N 1- O 2 1.99824 -1.00330 14(g),61(v) 11. BD ( 1) N 1- O 3 1.99855 -1.68119 12(g),40(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) N 1- O 2 0.01407 0.33656 13. BD*( 2) N 1- O 2 0.51886 -0.45879 14. BD*( 3) N 1- O 2 0.51886 -0.45879 15. BD*( 1) N 1- O 3 0.01407 0.33656 16. RY ( 1) N 1 0.01566 1.01164 17. RY ( 2) N 1 0.01123 2.27673 18. RY ( 3) N 1 0.01123 2.27673 19. RY ( 4) N 1 0.00055 5.09502 20. RY ( 5) N 1 0.00000 2.26317 21. RY ( 6) N 1 0.00000 1.07448 22. RY ( 7) N 1 0.00000 0.60634 23. RY ( 8) N 1 0.00000 2.26317 24. RY ( 9) N 1 0.00000 1.07448 25. RY (10) N 1 0.00000 8.92149 26. RY (11) N 1 0.00000 4.09578 27. RY (12) N 1 0.00000 5.92462 28. RY (13) N 1 0.00000 1.41500 29. RY (14) N 1 0.00000 3.53821 30. RY (15) N 1 0.00000 3.49813 31. RY (16) N 1 0.00000 3.84317 32. RY (17) N 1 0.00000 5.42304 33. RY (18) N 1 0.00000 3.84317 34. RY (19) N 1 0.00000 1.41499 35. RY (20) N 1 0.00000 3.53817 36. RY (21) N 1 0.00000 0.60634 37. RY (22) N 1 0.00000 15.25863 38. RY ( 1) O 2 0.00202 0.76437 39. RY ( 2) O 2 0.00202 0.76437 40. RY ( 3) O 2 0.00061 1.12356 41. RY ( 4) O 2 0.00003 4.16192 42. RY ( 5) O 2 0.00000 3.21764 43. RY ( 6) O 2 0.00000 1.37550 44. RY ( 7) O 2 0.00000 3.60249 45. RY ( 8) O 2 0.00000 1.37550 46. RY ( 9) O 2 0.00000 3.60249 47. RY (10) O 2 0.00000 6.43604 48. RY (11) O 2 0.00000 33.68538 49. RY (12) O 2 0.00000 12.04629 50. RY (13) O 2 0.00000 1.32448 51. RY (14) O 2 0.00000 6.09837 52. RY (15) O 2 0.00000 1.58113 53. RY (16) O 2 0.00000 6.27397 54. RY (17) O 2 0.00000 1.58113 55. RY (18) O 2 0.00000 6.27397 56. RY (19) O 2 0.00000 1.32449 57. RY (20) O 2 0.00000 6.09841 58. RY (21) O 2 0.00000 3.64651 59. RY (22) O 2 0.00000 1.66501 60. RY ( 1) O 3 0.00176 0.76530 61. RY ( 2) O 3 0.00176 0.76530 62. RY ( 3) O 3 0.00061 1.12356 63. RY ( 4) O 3 0.00003 4.16192 64. RY ( 5) O 3 0.00000 3.21764 65. RY ( 6) O 3 0.00000 3.60249 66. RY ( 7) O 3 0.00000 12.04630 67. RY ( 8) O 3 0.00000 27.53027 68. RY ( 9) O 3 0.00000 1.37611 69. RY (10) O 3 0.00000 3.60414 70. RY (11) O 3 0.00000 1.69557 71. RY (12) O 3 0.00000 1.37550 72. RY (13) O 3 0.00000 1.32448 73. RY (14) O 3 0.00000 6.09837 74. RY (15) O 3 0.00000 1.58113 75. RY (16) O 3 0.00000 6.27397 76. RY (17) O 3 0.00000 1.61395 77. RY (18) O 3 0.00000 6.23889 78. RY (19) O 3 0.00000 1.32449 79. RY (20) O 3 0.00000 6.09841 80. RY (21) O 3 0.00000 3.64651 81. RY (22) O 3 0.00000 12.56060 ------------------------------- Total Lewis 20.88663 ( 94.9392%) Valence non-Lewis 1.06586 ( 4.8448%) Rydberg non-Lewis 0.04752 ( 0.2160%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 2 1 3 3 END BOND T 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1001602 words of 99968187 available 9 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 93 bonding pattern(s); 8 were retained Delocalization list threshold set to 2.66 kcal/mol for reference 1 Delocalization list threshold set to 50.83 kcal/mol for reference 2 Delocalization list threshold set to 50.83 kcal/mol for reference 3 Delocalization list threshold set to 2.66 kcal/mol for reference 4 Delocalization list threshold set to 2.66 kcal/mol for reference 5 Delocalization list threshold set to 2.66 kcal/mol for reference 6 Delocalization list threshold set to 50.83 kcal/mol for reference 7 Delocalization list threshold set to 50.83 kcal/mol for reference 8 Reference 1: rho*=1.11337, f(w)=0.95606 converged after 53 iterations Reference 2: rho*=1.53411, f(w)=0.95202 converged after 47 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 3: rho*=1.53411, f(w)=0.95202 converged after 47 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 4: rho*=1.11337, f(w)=0.95606 converged after 53 iterations Reference 5: rho*=1.11337, f(w)=0.95606 converged after 53 iterations Reference 6: rho*=1.11337, f(w)=0.95606 converged after 53 iterations Reference 7: rho*=1.53411, f(w)=0.95202 converged after 47 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 8: rho*=1.53411, f(w)=0.95202 converged after 47 iterations Warning: reference structure has lower weight than 3 of the secondaries Multi-ref( 8): D(W)=0.11746, F(W)=0.32363 converged after 195 iterations Symmetry broken solution encountered; NRT restart Delocalization list threshold set to 2.66 kcal/mol for reference 4 Delocalization list threshold set to 2.66 kcal/mol for reference 5 Reference 4: rho*=1.11337, f(w)=0.95606 converged after 175 iterations Reference 5: rho*=1.11337, f(w)=0.95606 converged after 174 iterations Multi-ref( 8): D(W)=0.11746, F(W)=0.32363 converged after 197 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.16973 1.11337 0.11688 0.95606 0.96169 0.96169 2 0.07450 1.53411 0.16989 0.95202 0.95407 0.95407 3 0.08023 1.53411 0.16989 0.95202 0.95407 0.95407 4 0.17545 1.11337 0.11688 0.95606 0.96169 0.96169 5 0.17564 1.11337 0.11688 0.95606 0.96169 0.96169 6 0.16972 1.11337 0.11688 0.95606 0.96169 0.96169 7 0.07450 1.53411 0.16989 0.95202 0.95407 0.95407 8 0.08022 1.53411 0.16989 0.95202 0.95407 0.95407 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. N 0 2 2 2. O 2 2 0 3. O 2 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 42.02 2* 21.12 ( N 1- O 2), N 1- O 3, O 2, ( O 3) 3* 20.84 N 1- O 2, ( N 1- O 3), ( O 2), O 3 4*(2) 7.94 ( N 1- O 3), O 2- O 3, N 1, ( O 2) 5*(2) 7.77 ( N 1- O 2), O 2- O 3, N 1, ( O 3) 6 0.13 ( N 1- O 2), ( N 1- O 2), N 1- O 3, N 1- O 3, O 2, O 2, ( O 3), ( O 3) 7 0.11 N 1- O 2, ( N 1- O 3), ( N 1- O 3), O 2- O 3, N 1, ( O 2), ( O 2), O 3 8-13 0.07 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. N t 0.1584 1.9184 1.9232 c --- 1.4633 1.4684 i --- 0.4551 0.4548 2. O t 1.9184 1.9232 0.1584 c 1.4633 --- 0.1529 i 0.4551 --- 0.0056 3. O t 1.9232 0.1584 1.9184 c 1.4684 0.1529 --- i 0.4548 0.0056 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.8416 2.9316 0.9099 2. O 2.0768 1.6161 0.4607 3. O 2.0816 1.6212 0.4604 $NRTSTR STR ! Wgt = 42.02% LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt = 21.12% LONE 2 3 3 1 END BOND S 1 2 T 1 3 END END STR ! Wgt = 20.84% LONE 2 1 3 3 END BOND T 1 2 S 1 3 END END STR ! Wgt = 7.94% LONE 1 1 2 1 3 2 END BOND D 1 2 S 1 3 S 2 3 END END STR ! Wgt = 7.77% LONE 1 1 2 2 3 1 END BOND S 1 2 D 1 3 S 2 3 END END $END Maximum scratch memory used by NBO was 1209684 words Maximum scratch memory used by G09NBO was 41636 words Read Unf file /scratch/webmo-13362/124608/Gau-3053.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title NO2(+1) NAtoms= 3 NBasis= 81 NBsUse= 81 ICharg= 1 Multip= 1 NE= 22 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -204.697163633 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RM062X\6-311+G(2d,p)\N1O2(1+)\ZDANOVSKAIA\25-M ay-2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\NO2(+1)\\1,1\N\O,1,1.108241\O,1,1.108241,2,180.\\Version =EM64L-G09RevD.01\State=1-SGG\HF=-204.6971636\RMSD=7.369e-09\Dipole=0. ,0.,0.\Quadrupole=-0.4711564,-0.4711564,0.9423128,0.,0.,0.\PG=D*H [O(N 1),C*(O1.O1)]\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 38.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 13:09:55 2017.