Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/220013/Gau-22633.inp" -scrdir="/scratch/webmo-13362/220013/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22634. 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 9-Feb-2018 ****************************************** ------------------------------------------------------------------ #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; ------- O3N(-1) ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.26427 B2 1.26427 B3 1.26427 A1 119.99999 A2 119.99999 D1 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 1.264272 3 8 0 1.094892 0.000000 -0.632136 4 8 0 -1.094892 0.000000 -0.632136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.264272 0.000000 3 O 1.264272 2.189784 0.000000 4 O 1.264272 2.189784 2.189784 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 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 1.264272 0.000000 3 8 0 1.094892 -0.632136 0.000000 4 8 0 -1.094892 -0.632136 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1784087 13.1784087 6.5892043 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 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 **** 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 **** There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7167563606 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 60 RedAO= T EigKep= 5.06D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 ExpMin= 2.12D-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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=2592277. 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) = -280.335878897 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.90586 -18.90586 -18.90584 -14.34786 -0.97876 Alpha occ. eigenvalues -- -0.76482 -0.76482 -0.35518 -0.28635 -0.26304 Alpha occ. eigenvalues -- -0.26304 -0.06821 -0.06821 -0.04995 -0.04995 Alpha occ. eigenvalues -- 0.00046 Alpha virt. eigenvalues -- 0.21699 0.43145 0.58450 0.58450 0.86036 Alpha virt. eigenvalues -- 0.90729 0.90729 0.90888 1.07073 1.10126 Alpha virt. eigenvalues -- 1.10126 1.17454 1.17454 1.21826 1.21826 Alpha virt. eigenvalues -- 1.25301 1.30359 1.35004 1.61785 1.61785 Alpha virt. eigenvalues -- 1.73838 1.73838 2.03503 2.03503 2.05462 Alpha virt. eigenvalues -- 2.05462 2.07369 2.09417 2.28169 2.29409 Alpha virt. eigenvalues -- 2.29409 2.42901 2.51318 2.87137 2.87137 Alpha virt. eigenvalues -- 3.03690 3.03690 3.05511 3.26171 3.26171 Alpha virt. eigenvalues -- 3.58284 4.02666 4.02666 4.04794 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (A1')--O Eigenvalues -- -18.90586 -18.90586 -18.90584 -14.34786 -0.97876 1 1 N 1S 0.00000 0.00000 0.00014 0.99292 -0.16550 2 2S 0.00000 0.00000 0.00095 0.03405 0.37397 3 2PX 0.00030 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00030 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00370 0.00283 0.18550 7 3PX -0.00296 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00296 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00050 -0.00009 -0.00787 0.00626 11 4YY 0.00000 -0.00050 -0.00009 -0.00787 0.00626 12 4ZZ 0.00000 0.00000 0.00032 -0.00792 -0.01840 13 4XY 0.00058 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.81066 0.57327 -0.00001 -0.08549 17 2S 0.00000 0.02118 0.01521 0.00024 0.19281 18 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00098 -0.00064 -0.00024 -0.10550 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00992 0.00577 -0.00034 0.12885 22 3PX 0.00028 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00122 -0.00038 -0.00007 -0.03191 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00637 -0.00439 0.00009 -0.00465 26 4YY 0.00000 -0.00600 -0.00428 0.00003 0.02088 27 4ZZ 0.00000 -0.00642 -0.00435 0.00009 -0.00207 28 4XY 0.00011 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.70205 -0.40533 0.57327 -0.00001 -0.08549 32 2S 0.01835 -0.01059 0.01521 0.00024 0.19281 33 2PX -0.00074 0.00041 -0.00056 -0.00020 -0.09136 34 2PY 0.00041 -0.00027 0.00032 0.00012 0.05275 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00859 -0.00496 0.00577 -0.00034 0.12885 37 3PX -0.00085 0.00065 -0.00033 -0.00006 -0.02764 38 3PY 0.00065 -0.00009 0.00019 0.00003 0.01596 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00523 0.00311 -0.00431 0.00005 0.01450 41 4YY -0.00547 0.00307 -0.00436 0.00007 0.00174 42 4ZZ -0.00556 0.00321 -0.00435 0.00009 -0.00207 43 4XY -0.00013 0.00014 -0.00005 0.00003 -0.01276 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S -0.70205 -0.40533 0.57327 -0.00001 -0.08549 47 2S -0.01835 -0.01059 0.01521 0.00024 0.19281 48 2PX -0.00074 -0.00041 0.00056 0.00020 0.09136 49 2PY -0.00041 -0.00027 0.00032 0.00012 0.05275 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00859 -0.00496 0.00577 -0.00034 0.12885 52 3PX -0.00085 -0.00065 0.00033 0.00006 0.02764 53 3PY -0.00065 -0.00009 0.00019 0.00003 0.01596 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00523 0.00311 -0.00431 0.00005 0.01450 56 4YY 0.00547 0.00307 -0.00436 0.00007 0.00174 57 4ZZ 0.00556 0.00321 -0.00435 0.00009 -0.00207 58 4XY -0.00013 -0.00014 0.00005 -0.00003 0.01276 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A1')--O (A2")--O (E')--O Eigenvalues -- -0.76482 -0.76482 -0.35518 -0.28635 -0.26304 1 1 N 1S 0.00000 0.00000 0.12144 0.00000 0.00000 2 2S 0.00000 0.00000 -0.31906 0.00000 0.00000 3 2PX 0.00000 0.31335 0.00000 0.00000 0.38729 4 2PY 0.31335 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.49482 0.00000 6 3S 0.00000 0.00000 -0.33726 0.00000 0.00000 7 3PX 0.00000 0.00802 0.00000 0.00000 0.11906 8 3PY 0.00802 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25354 0.00000 10 4XX -0.02484 0.00000 0.01211 0.00000 0.00000 11 4YY 0.02484 0.00000 0.01211 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00117 0.00000 0.00000 13 4XY 0.00000 -0.02869 0.00000 0.00000 0.00911 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 -0.16656 0.00000 -0.10170 0.00000 0.00000 17 2S 0.36361 0.00000 0.21121 0.00000 0.00000 18 2PX 0.00000 0.03341 0.00000 0.00000 0.16435 19 2PY -0.12602 0.00000 0.19371 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.22176 0.00000 21 3S 0.38008 0.00000 0.37726 0.00000 0.00000 22 3PX 0.00000 0.02071 0.00000 0.00000 0.09632 23 3PY -0.06281 0.00000 0.08867 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.12451 0.00000 25 4XX -0.01123 0.00000 -0.00459 0.00000 0.00000 26 4YY 0.01093 0.00000 -0.02748 0.00000 0.00000 27 4ZZ -0.00898 0.00000 -0.00407 0.00000 0.00000 28 4XY 0.00000 -0.00967 0.00000 0.00000 -0.01572 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02280 0.00000 31 3 O 1S 0.08328 -0.14425 -0.10170 0.00000 0.08130 32 2S -0.18181 0.31490 0.21121 0.00000 -0.16530 33 2PX 0.06904 -0.08616 0.16776 0.00000 -0.21747 34 2PY -0.00645 0.06904 -0.09686 0.00000 0.22044 35 2PZ 0.00000 0.00000 0.00000 0.22176 0.00000 36 3S -0.19004 0.32916 0.37726 0.00000 -0.32178 37 3PX 0.03616 -0.04193 0.07679 0.00000 -0.11814 38 3PY -0.00017 0.03616 -0.04433 0.00000 0.12382 39 3PZ 0.00000 0.00000 0.00000 0.12451 0.00000 40 4XX -0.00898 0.00105 -0.02176 0.00000 0.01476 41 4YY 0.00912 -0.00130 -0.01031 0.00000 0.01534 42 4ZZ 0.00449 -0.00778 -0.00407 0.00000 0.00054 43 4XY 0.00135 -0.01201 0.01145 0.00000 -0.01513 44 4XZ 0.00000 0.00000 0.00000 -0.01974 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01140 0.00000 46 4 O 1S 0.08328 0.14425 -0.10170 0.00000 -0.08130 47 2S -0.18181 -0.31490 0.21121 0.00000 0.16530 48 2PX -0.06904 -0.08616 -0.16776 0.00000 -0.21747 49 2PY -0.00645 -0.06904 -0.09686 0.00000 -0.22044 50 2PZ 0.00000 0.00000 0.00000 0.22176 0.00000 51 3S -0.19004 -0.32916 0.37726 0.00000 0.32178 52 3PX -0.03616 -0.04193 -0.07679 0.00000 -0.11814 53 3PY -0.00017 -0.03616 -0.04433 0.00000 -0.12382 54 3PZ 0.00000 0.00000 0.00000 0.12451 0.00000 55 4XX -0.00898 -0.00105 -0.02176 0.00000 -0.01476 56 4YY 0.00912 0.00130 -0.01031 0.00000 -0.01534 57 4ZZ 0.00449 0.00778 -0.00407 0.00000 -0.00054 58 4XY -0.00135 -0.01201 -0.01145 0.00000 -0.01513 59 4XZ 0.00000 0.00000 0.00000 0.01974 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01140 0.00000 11 12 13 14 15 (E')--O (E')--O (E')--O (E")--O (E")--O Eigenvalues -- -0.26304 -0.06821 -0.06821 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0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00005 0.00000 0.00000 0.00000 0.00000 52 3PX -0.00002 -0.00003 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.08004 47 2S -0.04233 0.50279 48 2PX 0.00000 0.00000 0.56635 49 2PY 0.00000 0.00000 0.00000 0.74691 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.66811 51 3S -0.04558 0.48012 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.17910 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.26068 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.24646 55 4XX -0.00034 -0.00478 0.00000 0.00000 0.00000 56 4YY -0.00032 -0.00674 0.00000 0.00000 0.00000 57 4ZZ -0.00037 -0.00525 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.88440 52 3PX 0.00000 0.23462 53 3PY 0.00000 0.00000 0.36665 54 3PZ 0.00000 0.00000 0.00000 0.36497 55 4XX -0.01806 0.00000 0.00000 0.00000 0.00382 56 4YY -0.01386 0.00000 0.00000 0.00000 0.00010 57 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00148 57 4ZZ 0.00011 0.00034 58 4XY 0.00000 0.00000 0.00175 59 4XZ 0.00000 0.00000 0.00000 0.00152 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 Gross orbital populations: 1 1 1 N 1S 1.99194 2 2S 0.84313 3 2PX 0.80451 4 2PY 0.80451 5 2PZ 0.73546 6 3S 0.40741 7 3PX 0.09067 8 3PY 0.09067 9 3PZ 0.41067 10 4XX 0.03200 11 4YY 0.03200 12 4ZZ -0.02079 13 4XY 0.05918 14 4XZ 0.02901 15 4YZ 0.02901 16 2 O 1S 1.99286 17 2S 0.90496 18 2PX 1.15597 19 2PY 0.74961 20 2PZ 0.94524 21 3S 1.06466 22 3PX 0.73189 23 3PY 0.36545 24 3PZ 0.64413 25 4XX -0.01812 26 4YY 0.01469 27 4ZZ -0.01296 28 4XY 0.00590 29 4XZ 0.00017 30 4YZ 0.00908 31 3 O 1S 1.99286 32 2S 0.90496 33 2PX 0.85120 34 2PY 1.05438 35 2PZ 0.94524 36 3S 1.06466 37 3PX 0.45706 38 3PY 0.64028 39 3PZ 0.64413 40 4XX 0.00381 41 4YY -0.01260 42 4ZZ -0.01296 43 4XY 0.01126 44 4XZ 0.00685 45 4YZ 0.00240 46 4 O 1S 1.99286 47 2S 0.90496 48 2PX 0.85120 49 2PY 1.05438 50 2PZ 0.94524 51 3S 1.06466 52 3PX 0.45706 53 3PY 0.64028 54 3PZ 0.64413 55 4XX 0.00381 56 4YY -0.01260 57 4ZZ -0.01296 58 4XY 0.01126 59 4XZ 0.00685 60 4YZ 0.00240 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.412500 0.308954 0.308954 0.308954 2 O 0.308954 8.466997 -0.111202 -0.111202 3 O 0.308954 -0.111202 8.466997 -0.111202 4 O 0.308954 -0.111202 -0.111202 8.466997 Mulliken charges: 1 1 N 0.660639 2 O -0.553546 3 O -0.553546 4 O -0.553546 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.660639 2 O -0.553546 3 O -0.553546 4 O -0.553546 Electronic spatial extent (au): = 195.4514 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= -28.6571 YY= -28.6571 ZZ= -21.3179 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4464 YY= -2.4464 ZZ= 4.8928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.2629 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.2629 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.8783 YYYY= -105.8783 ZZZZ= -15.1666 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.2928 XXZZ= -19.0997 YYZZ= -19.0997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.167167563606D+02 E-N=-9.032446024321D+02 KE= 2.781846657026D+02 Symmetry A1 KE= 1.863427324995D+02 Symmetry A2 KE= 4.755034656915D+00 Symmetry B1 KE= 7.877586993034D+01 Symmetry B2 KE= 8.311028615893D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -18.905864 29.032088 2 (E')--O -18.905864 29.032088 3 (A1')--O -18.905840 29.034544 4 (A1')--O -14.347858 21.969830 5 (A1')--O -0.978764 2.443461 6 (E')--O -0.764815 2.794365 7 (E')--O -0.764815 2.794365 8 (A1')--O -0.355175 3.024897 9 (A2")--O -0.286354 1.777997 10 (E')--O -0.263040 2.505319 11 (E')--O -0.263040 2.505319 12 (E')--O -0.068209 2.366863 13 (E')--O -0.068209 2.366863 14 (E")--O -0.049946 2.377517 15 (E")--O -0.049946 2.377517 16 (A2')--O 0.000465 2.689300 17 (A2")--V 0.216991 2.898926 18 (A1')--V 0.431445 3.785376 19 (E')--V 0.584499 3.641272 20 (E')--V 0.584499 3.641272 21 (A1')--V 0.860356 2.017341 22 (E')--V 0.907286 2.533060 23 (E')--V 0.907286 2.533060 24 (A2")--V 0.908882 2.726340 25 (A1')--V 1.070734 2.698224 26 (E')--V 1.101260 3.366586 27 (E')--V 1.101260 3.366586 28 (E")--V 1.174536 3.544256 29 (E")--V 1.174536 3.544256 30 (E')--V 1.218262 2.625586 31 (E')--V 1.218262 2.625586 32 (A2")--V 1.253009 3.201823 33 (A2')--V 1.303593 3.410715 34 (A1')--V 1.350044 2.222645 35 (E")--V 1.617855 2.590601 36 (E")--V 1.617855 2.590601 37 (E')--V 1.738382 2.892486 38 (E')--V 1.738382 2.892486 39 (E')--V 2.035032 2.885144 40 (E')--V 2.035032 2.885144 41 (E")--V 2.054625 2.864151 42 (E")--V 2.054625 2.864151 43 (A1")--V 2.073689 2.840117 44 (A1')--V 2.094172 2.891409 45 (A2')--V 2.281691 3.313790 46 (E')--V 2.294089 3.757814 47 (E')--V 2.294089 3.757814 48 (A2")--V 2.429015 3.425710 49 (A1')--V 2.513182 3.841727 50 (E")--V 2.871370 3.893222 51 (E")--V 2.871370 3.893222 52 (E')--V 3.036902 5.192025 53 (E')--V 3.036902 5.192025 54 (A1')--V 3.055113 4.823108 55 (E')--V 3.261709 4.782706 56 (E')--V 3.261709 4.782706 57 (A1')--V 3.582838 9.332211 58 (E')--V 4.026657 10.166245 59 (E')--V 4.026657 10.166245 60 (A1')--V 4.047942 9.578214 Total kinetic energy from orbitals= 2.781846657026D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/220013/Gau-22634.EIn" output file "/scratch/webmo-13362/220013/Gau-22634.EOu" message file "/scratch/webmo-13362/220013/Gau-22634.EMs" fchk file "/scratch/webmo-13362/220013/Gau-22634.EFC" mat. el file "/scratch/webmo-13362/220013/Gau-22634.EUF" Writing Wrt12E file "/scratch/webmo-13362/220013/Gau-22634.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 1830 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 1996-2017 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: O3N(-1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.34782 2 N 1 s Val( 2s) 1.05196 -0.19631 3 N 1 s Ryd( 3s) 0.00145 3.21556 4 N 1 s Ryd( 4s) 0.00000 1.51044 5 N 1 px Val( 2p) 0.99907 0.03411 6 N 1 px Ryd( 3p) 0.01702 1.09608 7 N 1 py Val( 2p) 0.99907 0.03411 8 N 1 py Ryd( 3p) 0.01702 1.09608 9 N 1 pz Val( 2p) 1.17392 -0.06519 10 N 1 pz Ryd( 3p) 0.00269 0.92690 11 N 1 dxy Ryd( 3d) 0.00610 2.69488 12 N 1 dxz Ryd( 3d) 0.00431 2.19928 13 N 1 dyz Ryd( 3d) 0.00431 2.19928 14 N 1 dx2y2 Ryd( 3d) 0.00610 2.69488 15 N 1 dz2 Ryd( 3d) 0.00051 2.48300 16 O 2 s Cor( 1s) 2.00000 -18.90577 17 O 2 s Val( 2s) 1.77420 -0.48062 18 O 2 s Ryd( 3s) 0.00150 1.76098 19 O 2 s Ryd( 4s) 0.00004 3.55921 20 O 2 px Val( 2p) 1.91467 -0.02949 21 O 2 px Ryd( 3p) 0.00087 1.28069 22 O 2 py Val( 2p) 1.26943 0.00920 23 O 2 py Ryd( 3p) 0.00050 1.37549 24 O 2 pz Val( 2p) 1.60079 -0.02451 25 O 2 pz Ryd( 3p) 0.00129 1.20544 26 O 2 dxy Ryd( 3d) 0.00232 2.51139 27 O 2 dxz Ryd( 3d) 0.00005 2.05927 28 O 2 dyz Ryd( 3d) 0.00279 2.31708 29 O 2 dx2y2 Ryd( 3d) 0.00292 2.67592 30 O 2 dz2 Ryd( 3d) 0.00078 2.27407 31 O 3 s Cor( 1s) 2.00000 -18.90577 32 O 3 s Val( 2s) 1.77420 -0.48062 33 O 3 s Ryd( 3s) 0.00150 1.76098 34 O 3 s Ryd( 4s) 0.00004 3.55921 35 O 3 px Val( 2p) 1.43074 -0.00047 36 O 3 px Ryd( 3p) 0.00059 1.35179 37 O 3 py Val( 2p) 1.75336 -0.01981 38 O 3 py Ryd( 3p) 0.00078 1.30439 39 O 3 pz Val( 2p) 1.60079 -0.02451 40 O 3 pz Ryd( 3p) 0.00129 1.20544 41 O 3 dxy Ryd( 3d) 0.00277 2.63479 42 O 3 dxz Ryd( 3d) 0.00210 2.25263 43 O 3 dyz Ryd( 3d) 0.00074 2.12372 44 O 3 dx2y2 Ryd( 3d) 0.00247 2.55252 45 O 3 dz2 Ryd( 3d) 0.00078 2.27407 46 O 4 s Cor( 1s) 2.00000 -18.90577 47 O 4 s Val( 2s) 1.77420 -0.48062 48 O 4 s Ryd( 3s) 0.00150 1.76098 49 O 4 s Ryd( 4s) 0.00004 3.55921 50 O 4 px Val( 2p) 1.43074 -0.00047 51 O 4 px Ryd( 3p) 0.00059 1.35179 52 O 4 py Val( 2p) 1.75336 -0.01981 53 O 4 py Ryd( 3p) 0.00078 1.30439 54 O 4 pz Val( 2p) 1.60079 -0.02451 55 O 4 pz Ryd( 3p) 0.00129 1.20544 56 O 4 dxy Ryd( 3d) 0.00277 2.63479 57 O 4 dxz Ryd( 3d) 0.00210 2.25263 58 O 4 dyz Ryd( 3d) 0.00074 2.12372 59 O 4 dx2y2 Ryd( 3d) 0.00247 2.55252 60 O 4 dz2 Ryd( 3d) 0.00078 2.27407 Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.71648 2.00000 4.22402 0.05950 6.28352 O 2 -0.57216 2.00000 6.55909 0.01307 8.57216 O 3 -0.57216 2.00000 6.55909 0.01307 8.57216 O 4 -0.57216 2.00000 6.55909 0.01307 8.57216 ==================================================================== * Total * -1.00000 8.00000 23.90130 0.09870 32.00000 Natural Population --------------------------------------------------------- Core 8.00000 ( 99.9999% of 8) Valence 23.90130 ( 99.5888% of 24) Natural Minimal Basis 31.90130 ( 99.6916% of 32) Natural Rydberg Basis 0.09870 ( 0.3084% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.05)2p( 3.17)3p( 0.04)3d( 0.02) O 2 [core]2s( 1.77)2p( 4.78)3d( 0.01) O 3 [core]2s( 1.77)2p( 4.78)3d( 0.01) O 4 [core]2s( 1.77)2p( 4.78)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 30.89868 1.10132 4 6 0 6 1 1 2 2 1.60 30.50465 1.49535 4 3 0 9 0 1 3 2 1.90 30.89868 1.10132 4 6 0 6 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 8.00000 (100.000% of 8) Valence Lewis 22.89868 ( 95.411% of 24) ================== ============================= Total Lewis 30.89868 ( 96.558% of 32) ----------------------------------------------------- Valence non-Lewis 1.03145 ( 3.223% of 32) Rydberg non-Lewis 0.06987 ( 0.218% of 32) ================== ============================= Total non-Lewis 1.10132 ( 3.442% 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 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 4. (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 5. (1.98337) LP ( 1) O 2 s( 77.28%)p 0.29( 22.71%)d 0.00( 0.01%) 0.0000 0.8790 0.0089 0.0007 0.0000 0.0000 0.4766 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0063 6. (1.91681) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0037 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0000 0.0000 0.0000 0.0000 7. (1.98337) LP ( 1) O 3 s( 77.28%)p 0.29( 22.71%)d 0.00( 0.01%) 0.0000 0.8790 0.0089 0.0007 0.4127 0.0014 -0.2383 -0.0008 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0040 0.0063 8. (1.91681) LP ( 2) O 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0018 0.8655 0.0032 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0287 0.0000 9. (1.98337) LP ( 1) O 4 s( 77.28%)p 0.29( 22.71%)d 0.00( 0.01%) 0.0000 0.8790 0.0089 0.0007 -0.4127 -0.0014 -0.2383 -0.0008 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0040 0.0063 10. (1.91681) LP ( 2) O 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0018 0.8655 0.0032 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0287 0.0000 11. (1.99812) BD ( 1) N 1- O 2 ( 32.37%) 0.5689* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0477 0.0000 0.0000 0.0549 0.0000 0.0000 ( 67.63%) 0.8224* O 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0080 0.0000 0.0000 -0.0446 0.0000 0.0000 12. (1.99789) BD ( 2) N 1- O 2 ( 48.74%) 0.6981* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 0.0000 0.0000 0.8148 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0319 -0.0099 ( 51.26%) 0.7160* O 2 s( 22.80%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4762 -0.0341 -0.0013 0.0000 0.0000 -0.8766 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.0253 13. (1.99789) BD ( 1) N 1- O 3 ( 48.74%) 0.6981* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 0.7056 0.0369 -0.4074 -0.0213 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0160 -0.0099 ( 51.26%) 0.7160* O 3 s( 22.80%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4762 -0.0341 -0.0013 -0.7592 0.0166 0.4383 -0.0096 0.0000 0.0000 -0.0436 0.0000 0.0000 0.0252 -0.0253 14. (1.99789) BD ( 1) N 1- O 4 ( 48.74%) 0.6981* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 -0.7056 -0.0369 -0.4074 -0.0213 0.0000 0.0000 0.0276 0.0000 0.0000 0.0160 -0.0099 ( 51.26%) 0.7160* O 4 s( 22.80%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4762 -0.0341 -0.0013 0.7592 -0.0166 0.4383 -0.0096 0.0000 0.0000 0.0436 0.0000 0.0000 0.0252 -0.0253 15. (1.99564) BD ( 1) O 3- O 4 ( 50.00%) 0.7071* O 3 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 0.9992 0.0169 0.0000 -0.0299 0.0215 0.0000 0.0000 ( 50.00%) 0.7071* O 4 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 -0.9992 -0.0169 0.0000 -0.0299 -0.0215 0.0000 0.0000 16. (1.21071) BD*( 1) O 3- O 4 ( 50.00%) 0.7071* O 3 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 0.9992 0.0169 0.0000 -0.0299 0.0215 0.0000 0.0000 ( 50.00%) -0.7071* O 4 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 -0.9992 -0.0169 0.0000 -0.0299 -0.0215 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 17. (0.77817) BD*( 1) N 1- O 2 ( 67.63%) 0.8224* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0477 0.0000 0.0000 0.0549 0.0000 0.0000 ( 32.37%) -0.5689* O 2 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0080 0.0000 0.0000 -0.0446 0.0000 0.0000 18. (0.08443) BD*( 2) N 1- O 2 ( 51.26%) 0.7160* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 0.0000 0.0000 0.8148 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0319 -0.0099 ( 48.74%) -0.6981* O 2 s( 22.80%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4762 -0.0341 -0.0013 0.0000 0.0000 -0.8766 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.0253 19. (0.08443) BD*( 1) N 1- O 3 ( 51.26%) 0.7160* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 0.7056 0.0369 -0.4074 -0.0213 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0160 -0.0099 ( 48.74%) -0.6981* O 3 s( 22.80%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4762 -0.0341 -0.0013 -0.7592 0.0166 0.4383 -0.0096 0.0000 0.0000 -0.0436 0.0000 0.0000 0.0252 -0.0253 20. (0.08443) BD*( 1) N 1- O 4 ( 51.26%) 0.7160* N 1 s( 33.32%)p 2.00( 66.56%)d 0.00( 0.11%) 0.0000 0.5773 0.0018 0.0000 -0.7056 -0.0369 -0.4074 -0.0213 0.0000 0.0000 0.0276 0.0000 0.0000 0.0160 -0.0099 ( 48.74%) -0.6981* O 4 s( 22.80%)p 3.37( 76.89%)d 0.01( 0.32%) 0.0000 0.4762 -0.0341 -0.0013 0.7592 -0.0166 0.4383 -0.0096 0.0000 0.0000 0.0436 0.0000 0.0000 0.0252 -0.0253 21. (0.01872) RY ( 1) N 1 s( 0.00%)p 1.00( 86.64%)d 0.15( 13.36%) 0.0000 0.0000 0.0000 0.0000 -0.0629 0.9287 0.0000 0.0000 0.0000 0.0000 -0.3656 0.0000 0.0000 0.0000 0.0000 22. (0.01872) RY ( 2) N 1 s( 0.00%)p 1.00( 86.64%)d 0.15( 13.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0629 0.9287 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3656 0.0000 23. (0.00784) RY ( 3) N 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0548 0.0026 0.0000 0.0000 0.9985 0.0000 0.0000 24. (0.00431) RY ( 4) N 1 s( 0.00%)p 0.00( 0.00%)d 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 1.0000 0.0000 0.0000 0.0000 25. (0.00408) RY ( 5) N 1 s( 0.00%)p 1.00( 13.52%)d 6.40( 86.48%) 0.0000 0.0000 0.0000 0.0000 0.0128 0.2726 -0.0115 -0.2461 0.0000 0.0000 0.6902 0.0000 0.0000 -0.6233 0.0000 26. (0.00408) RY ( 6) N 1 s( 0.00%)p 1.00( 13.52%)d 6.40( 86.48%) 0.0000 0.0000 0.0000 0.0000 0.0115 0.2461 0.0128 0.2726 0.0000 0.0000 0.6233 0.0000 0.0000 0.6902 0.0000 27. (0.00171) RY ( 7) N 1 s( 85.36%)p 0.00( 0.00%)d 0.17( 14.64%) 0.0000 -0.0094 0.9238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3827 28. (0.00000) RY ( 8) N 1 s( 98.94%)p 0.00( 0.00%)d 0.01( 1.06%) 29. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY (10) N 1 s( 15.73%)p 0.00( 0.00%)d 5.36( 84.27%) 31. (0.00165) RY ( 1) O 2 s( 0.00%)p 1.00( 90.78%)d 0.10( 9.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.9525 0.0000 0.0000 0.3037 0.0000 0.0000 32. (0.00101) RY ( 2) O 2 s( 0.00%)p 1.00( 82.81%)d 0.21( 17.19%) 0.0000 0.0000 0.0000 0.0000 0.0104 0.9099 0.0000 0.0000 0.0000 0.0000 0.4146 0.0000 0.0000 0.0000 0.0000 33. (0.00061) RY ( 3) O 2 s( 62.01%)p 0.57( 35.10%)d 0.05( 2.88%) 0.0000 0.0107 0.7562 -0.2195 0.0000 0.0000 -0.0299 -0.5917 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1499 0.0797 34. (0.00005) RY ( 4) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00004) RY ( 5) O 2 s( 0.00%)p 1.00( 17.30%)d 4.78( 82.70%) 36. (0.00004) RY ( 6) O 2 s( 12.73%)p 0.25( 3.15%)d 6.61( 84.13%) 37. (0.00003) RY ( 7) O 2 s( 41.27%)p 0.65( 26.87%)d 0.77( 31.86%) 38. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 9.42%)d 9.61( 90.58%) 39. (0.00000) RY ( 9) O 2 s( 36.04%)p 0.01( 0.53%)d 1.76( 63.43%) 40. (0.00000) RY (10) O 2 s( 47.88%)p 0.73( 34.75%)d 0.36( 17.37%) 41. (0.00168) RY ( 1) O 3 s( 0.00%)p 1.00( 90.50%)d 0.10( 9.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.9513 0.0000 0.2878 -0.1103 0.0000 0.0000 42. (0.00101) RY ( 2) O 3 s( 0.00%)p 1.00( 82.81%)d 0.21( 17.19%) 0.0000 0.0000 0.0000 0.0000 0.0052 0.4550 0.0090 0.7880 0.0000 0.0000 0.2073 0.0000 0.0000 0.3591 0.0000 43. (0.00061) RY ( 3) O 3 s( 62.01%)p 0.57( 35.10%)d 0.05( 2.88%) 0.0000 0.0107 0.7562 -0.2195 -0.0259 -0.5124 0.0150 0.2959 0.0000 0.0000 -0.1298 0.0000 0.0000 0.0749 0.0797 44. (0.00007) RY ( 4) O 3 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 45. (0.00004) RY ( 5) O 3 s( 0.00%)p 1.00( 17.30%)d 4.78( 82.70%) 46. (0.00004) RY ( 6) O 3 s( 12.73%)p 0.25( 3.15%)d 6.61( 84.13%) 47. (0.00003) RY ( 7) O 3 s( 41.27%)p 0.65( 26.87%)d 0.77( 31.86%) 48. (0.00000) RY ( 8) O 3 s( 47.88%)p 0.73( 34.75%)d 0.36( 17.37%) 49. (0.00000) RY ( 9) O 3 s( 36.04%)p 0.01( 0.53%)d 1.76( 63.43%) 50. (0.00000) RY (10) O 3 s( 0.00%)p 1.00( 9.42%)d 9.61( 90.58%) 51. (0.00168) RY ( 1) O 4 s( 0.00%)p 1.00( 90.50%)d 0.10( 9.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.9513 0.0000 -0.2878 -0.1103 0.0000 0.0000 52. (0.00101) RY ( 2) O 4 s( 0.00%)p 1.00( 82.81%)d 0.21( 17.19%) 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.4550 0.0090 0.7880 0.0000 0.0000 -0.2073 0.0000 0.0000 0.3591 0.0000 53. (0.00061) RY ( 3) O 4 s( 62.01%)p 0.57( 35.10%)d 0.05( 2.88%) 0.0000 0.0107 0.7562 -0.2195 0.0259 0.5124 0.0150 0.2959 0.0000 0.0000 0.1298 0.0000 0.0000 0.0749 0.0797 54. (0.00007) RY ( 4) O 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 55. (0.00004) RY ( 5) O 4 s( 0.00%)p 1.00( 17.30%)d 4.78( 82.70%) 56. (0.00004) RY ( 6) O 4 s( 12.73%)p 0.25( 3.15%)d 6.61( 84.13%) 57. (0.00003) RY ( 7) O 4 s( 41.27%)p 0.65( 26.87%)d 0.77( 31.86%) 58. (0.00000) RY ( 8) O 4 s( 47.88%)p 0.73( 34.75%)d 0.36( 17.37%) 59. (0.00000) RY ( 9) O 4 s( 36.04%)p 0.01( 0.53%)d 1.76( 63.43%) 60. (0.00000) RY (10) O 4 s( 0.00%)p 1.00( 9.42%)d 9.61( 90.58%) 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 =============================================================================== 6. LP ( 2) O 2 -- -- 90.0 180.4 -- -- -- -- 8. LP ( 2) O 3 -- -- 90.0 60.4 -- -- -- -- 10. LP ( 2) O 4 -- -- 90.0 300.4 -- -- -- -- 11. BD ( 1) N 1- O 2 90.0 90.0 1.2 90.0 88.8 0.6 270.0 89.4 15. BD ( 1) O 3- O 4 90.0 180.0 0.5 143.7 89.6 0.5 36.3 89.6 16. BD*( 1) O 3- O 4 90.0 180.0 0.5 143.7 89.6 0.5 36.3 89.6 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 3:- O 4-: O 2 39.9/60.1 2.0208 16 5 21 22 5 2. O 4:- O 3-: O 2 40.5/59.5 1.9543 16 6 21 22 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 5. LP ( 1) O 2 19. BD*( 1) N 1- O 3 1.82 1.03 0.039 5. LP ( 1) O 2 20. BD*( 1) N 1- O 4 1.82 1.03 0.039 5. LP ( 1) O 2 22. RY ( 2) N 1 4.39 1.65 0.076 5. LP ( 1) O 2 25. RY ( 5) N 1 0.54 2.97 0.036 5. LP ( 1) O 2 26. RY ( 6) N 1 0.67 2.97 0.040 5. LP ( 1) O 2 27. RY ( 7) N 1 1.28 3.77 0.062 6. LP ( 2) O 2 19. BD*( 1) N 1- O 3 16.76 0.64 0.092 6. LP ( 2) O 2 20. BD*( 1) N 1- O 4 16.76 0.64 0.092 6. LP ( 2) O 2 21. RY ( 1) N 1 3.02 1.26 0.055 6. LP ( 2) O 2 25. RY ( 5) N 1 1.05 2.58 0.047 6. LP ( 2) O 2 26. RY ( 6) N 1 0.86 2.58 0.042 7. LP ( 1) O 3 18. BD*( 2) N 1- O 2 1.82 1.03 0.039 7. LP ( 1) O 3 20. BD*( 1) N 1- O 4 1.82 1.03 0.039 7. LP ( 1) O 3 21. RY ( 1) N 1 3.29 1.65 0.066 7. LP ( 1) O 3 22. RY ( 2) N 1 1.10 1.65 0.038 7. LP ( 1) O 3 25. RY ( 5) N 1 1.16 2.97 0.052 7. LP ( 1) O 3 27. RY ( 7) N 1 1.28 3.77 0.062 8. LP ( 2) O 3 18. BD*( 2) N 1- O 2 16.76 0.64 0.092 8. LP ( 2) O 3 20. BD*( 1) N 1- O 4 16.76 0.64 0.092 8. LP ( 2) O 3 21. RY ( 1) N 1 0.76 1.26 0.028 8. LP ( 2) O 3 22. RY ( 2) N 1 2.27 1.26 0.048 8. LP ( 2) O 3 26. RY ( 6) N 1 1.83 2.58 0.061 9. LP ( 1) O 4 18. BD*( 2) N 1- O 2 1.82 1.03 0.039 9. LP ( 1) O 4 19. BD*( 1) N 1- O 3 1.82 1.03 0.039 9. LP ( 1) O 4 21. RY ( 1) N 1 3.29 1.65 0.066 9. LP ( 1) O 4 22. RY ( 2) N 1 1.10 1.65 0.038 9. LP ( 1) O 4 26. RY ( 6) N 1 1.09 2.97 0.051 9. LP ( 1) O 4 27. RY ( 7) N 1 1.28 3.77 0.062 10. LP ( 2) O 4 18. BD*( 2) N 1- O 2 16.76 0.64 0.092 10. LP ( 2) O 4 19. BD*( 1) N 1- O 3 16.76 0.64 0.092 10. LP ( 2) O 4 21. RY ( 1) N 1 0.76 1.26 0.028 10. LP ( 2) O 4 22. RY ( 2) N 1 2.27 1.26 0.048 10. LP ( 2) O 4 25. RY ( 5) N 1 1.73 2.58 0.060 11. BD ( 1) N 1- O 2 17. BD*( 1) N 1- O 2 23.56 0.27 0.071 11. BD ( 1) N 1- O 2 41. RY ( 1) O 3 0.93 1.43 0.033 11. BD ( 1) N 1- O 2 51. RY ( 1) O 4 0.93 1.43 0.033 15. BD ( 1) O 3- O 4 24. RY ( 4) N 1 6.00 2.24 0.104 16. BD*( 1) O 3- O 4 17. BD*( 1) N 1- O 2 422.46 0.10 0.182 16. BD*( 1) O 3- O 4 23. RY ( 3) N 1 2.79 2.20 0.070 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (NO3) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.34782 2. CR ( 1) O 2 2.00000 -18.90577 3. CR ( 1) O 3 2.00000 -18.90577 4. CR ( 1) O 4 2.00000 -18.90577 5. LP ( 1) O 2 1.98337 -0.42370 22(v),19(v),20(v),27(v) 26(v),25(v) 6. LP ( 2) O 2 1.91681 -0.03036 19(v),20(v),21(v),25(v) 26(v) 7. LP ( 1) O 3 1.98337 -0.42370 21(v),18(v),20(v),27(v) 25(v),22(v) 8. LP ( 2) O 3 1.91681 -0.03036 18(v),20(v),22(v),26(v) 21(v) 9. LP ( 1) O 4 1.98337 -0.42370 21(v),18(v),19(v),27(v) 22(v),26(v) 10. LP ( 2) O 4 1.91681 -0.03036 18(v),19(v),22(v),25(v) 21(v) 11. BD ( 1) N 1- O 2 1.99812 -0.17817 17(g),41(v),51(v) 12. BD ( 2) N 1- O 2 1.99789 -0.67895 13. BD ( 1) N 1- O 3 1.99789 -0.67895 14. BD ( 1) N 1- O 4 1.99789 -0.67895 15. BD ( 1) O 3- O 4 1.99564 -0.04512 24(v) 16. BD*( 1) O 3- O 4 1.21071 -0.00619 17(v),23(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) N 1- O 2 0.77817 0.09172 18. BD*( 2) N 1- O 2 0.08443 0.60840 19. BD*( 1) N 1- O 3 0.08443 0.60840 20. BD*( 1) N 1- O 4 0.08443 0.60840 21. RY ( 1) N 1 0.01872 1.23008 22. RY ( 2) N 1 0.01872 1.23008 23. RY ( 3) N 1 0.00784 2.19245 24. RY ( 4) N 1 0.00431 2.19928 25. RY ( 5) N 1 0.00408 2.54813 26. RY ( 6) N 1 0.00408 2.54813 27. RY ( 7) N 1 0.00171 3.34345 28. RY ( 8) N 1 0.00000 1.38958 29. RY ( 9) N 1 0.00000 0.93079 30. RY (10) N 1 0.00000 2.47389 31. RY ( 1) O 2 0.00165 1.24690 32. RY ( 2) O 2 0.00101 1.34549 33. RY ( 3) O 2 0.00061 1.99479 34. RY ( 4) O 2 0.00005 2.05927 35. RY ( 5) O 2 0.00004 2.44746 36. RY ( 6) O 2 0.00004 1.98127 37. RY ( 7) O 2 0.00003 2.00149 38. RY ( 8) O 2 0.00000 2.27531 39. RY ( 9) O 2 0.00000 2.74700 40. RY (10) O 2 0.00000 2.91045 41. RY ( 1) O 3 0.00168 1.25028 42. RY ( 2) O 3 0.00101 1.34549 43. RY ( 3) O 3 0.00061 1.99479 44. RY ( 4) O 3 0.00007 2.05734 45. RY ( 5) O 3 0.00004 2.44746 46. RY ( 6) O 3 0.00004 1.98127 47. RY ( 7) O 3 0.00003 2.00149 48. RY ( 8) O 3 0.00000 2.91045 49. RY ( 9) O 3 0.00000 2.74700 50. RY (10) O 3 0.00000 2.27531 51. RY ( 1) O 4 0.00168 1.25028 52. RY ( 2) O 4 0.00101 1.34549 53. RY ( 3) O 4 0.00061 1.99479 54. RY ( 4) O 4 0.00007 2.05734 55. RY ( 5) O 4 0.00004 2.44746 56. RY ( 6) O 4 0.00004 1.98127 57. RY ( 7) O 4 0.00003 2.00149 58. RY ( 8) O 4 0.00000 2.91045 59. RY ( 9) O 4 0.00000 2.74700 60. RY (10) O 4 0.00000 2.27531 ------------------------------- Total Lewis 30.89868 ( 96.5584%) Valence non-Lewis 1.03145 ( 3.2233%) Rydberg non-Lewis 0.06987 ( 0.2183%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 2 2 3 2 4 2 END BOND D 1 2 S 1 3 S 1 4 D 3 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 903258 words of 99977084 available 6 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 3; restart with full density matrix 6 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 0 candidate reference structure(s) added by SR HBRES Initial loops searched 10 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.79 kcal/mol for reference 1 Delocalization list threshold set to 1.79 kcal/mol for reference 2 Delocalization list threshold set to 1.79 kcal/mol for reference 3 Reference 1: rho*=1.10071, f(w)=0.96045 converged after 11 iterations Reference 2: rho*=1.10071, f(w)=0.96045 converged after 11 iterations Reference 3: rho*=1.10071, f(w)=0.96045 converged after 11 iterations Multi-ref( 3): D(W)=0.02864, F(W)=0.00000 converged after**** iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.33333 1.10071 0.12674 0.96045 0.97343 0.97343 2 0.33333 1.10071 0.12674 0.96045 0.97343 0.97343 3 0.33333 1.10071 0.12674 0.96045 0.97343 0.97343 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. N 0 1 1 2 2. O 1 3 0 0 3. O 1 0 3 0 4. O 2 0 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 30.33 2*(2) 30.33 N 1- O 2, ( N 1- O 4), ( O 2), O 4 3*(2) 30.33 N 1- O 3, ( N 1- O 4), ( O 3), O 4 4 1.50 N 1- O 2, ( N 1- O 3), ( O 2), O 3 5 1.50 ( N 1- O 2), N 1- O 3, O 2, ( O 3) 6 1.50 N 1- O 2, N 1- O 3, ( N 1- O 4), ( N 1- O 4), ( O 2), ( O 3), O 4, O 4 7 0.75 ( N 1- O 2), N 1- O 4, O 2, ( O 4) 8 0.75 ( N 1- O 3), N 1- O 4, O 3, ( O 4) 9 0.75 ( N 1- O 2), N 1- O 3, N 1- O 3, ( N 1- O 4), O 2, ( O 3), ( O 3), O 4 10 0.75 N 1- O 3, N 1- O 3, ( N 1- O 4), ( N 1- O 4), ( O 3), ( O 3), O 4, O 4 11 0.75 N 1- O 2, N 1- O 2, ( N 1- O 3), ( N 1- O 4), ( O 2), ( O 2), O 3, O 4 12 0.75 N 1- O 2, N 1- O 2, ( N 1- O 4), ( N 1- O 4), ( O 2), ( O 2), O 4, O 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. N t 0.0000 1.3333 1.3333 1.3333 c --- 1.0736 1.0736 1.0736 i --- 0.2597 0.2597 0.2597 2. O t 1.3333 2.6667 0.0000 0.0000 c 1.0736 --- 0.0000 0.0000 i 0.2597 --- 0.0000 0.0000 3. O t 1.3333 0.0000 2.6667 0.0000 c 1.0736 0.0000 --- 0.0000 i 0.2597 0.0000 --- 0.0000 4. O t 1.3333 0.0000 0.0000 2.6667 c 1.0736 0.0000 0.0000 --- i 0.2597 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 4.0000 3.2209 0.7791 2. O 1.3333 1.0736 0.2597 3. O 1.3333 1.0736 0.2597 4. O 1.3333 1.0736 0.2597 $NRTSTR STR ! Wgt = 30.33% LONE 2 3 3 3 4 2 END BOND S 1 2 S 1 3 D 1 4 END END STR ! Wgt = 30.33% LONE 2 2 3 3 4 3 END BOND D 1 2 S 1 3 S 1 4 END END STR ! Wgt = 30.33% LONE 2 3 3 2 4 3 END BOND S 1 2 D 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1230969 words (9.39 MB) Maximum scratch memory used by G09NBO was 26664 words (0.20 MB) Read Unf file /scratch/webmo-13362/220013/Gau-22634.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O3N(-1) NAtoms= 4 NBasis= 60 NBsUse= 60 ICharg= -1 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= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -280.335878897 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\N1O3(1-)\BESSELMAN\09-Feb-2018 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\O3N(-1)\\-1,1\N\O,1,1.264272\O,1,1.264272286,2,119.9999925\O,1,1.264 272286,2,119.9999925,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF =-280.3358789\RMSD=4.770e-09\Dipole=0.,0.,0.\Quadrupole=-1.8188541,3.6 377082,-1.8188541,0.,0.,0.\PG=D03H [O(N1),3C2(O1)]\\@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 9 10:19:31 2018.