Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324027/Gau-16365.inp" -scrdir="/scratch/webmo-13362/324027/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16366. 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 18-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/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=-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; -- N2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 Variables: B1 1.09151 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.091508 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] 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 0.545754 2 7 0 0.000000 0.000000 -0.545754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5856765 60.5856765 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 0.6293480000D+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 **** There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7558343328 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 54 RedAO= T EigKep= 2.77D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=2016031. 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) = -109.563480962 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.42178 -14.41995 -1.14036 -0.55967 -0.47676 Alpha occ. eigenvalues -- -0.47676 -0.44175 Alpha virt. eigenvalues -- -0.03512 -0.03512 0.06314 0.07837 0.09117 Alpha virt. eigenvalues -- 0.09117 0.14142 0.17226 0.17226 0.25914 Alpha virt. eigenvalues -- 0.49444 0.66229 0.69684 0.69684 0.80096 Alpha virt. eigenvalues -- 0.80096 0.80741 0.80741 0.84868 0.86907 Alpha virt. eigenvalues -- 1.08217 1.08217 1.18803 1.23672 1.23673 Alpha virt. eigenvalues -- 1.74929 1.74929 1.81635 1.99425 3.64732 Alpha virt. eigenvalues -- 3.64732 3.92729 3.92729 3.99870 4.34151 Alpha virt. eigenvalues -- 4.34151 4.35867 4.58513 4.58514 4.64547 Alpha virt. eigenvalues -- 4.75104 4.75105 5.23280 5.23280 6.21977 Alpha virt. eigenvalues -- 35.08790 36.01043 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.42178 -14.41995 -1.14036 -0.55967 -0.47676 1 1 N 1S 0.39392 0.39408 -0.09037 -0.08408 0.00000 2 2S 0.32964 0.32929 -0.14126 -0.13560 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.20770 5 2PZ -0.00131 -0.00034 -0.11701 0.09809 0.00000 6 3S 0.01078 0.01224 0.38894 0.40049 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.30762 9 3PZ -0.00001 -0.00501 -0.14516 0.12874 0.00000 10 4S -0.00473 0.00152 0.16013 0.48683 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.20531 13 4PZ 0.00134 -0.00242 -0.03070 0.04694 0.00000 14 5S 0.00116 0.01961 -0.00553 -0.19756 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.01181 17 5PZ -0.00106 -0.00477 0.00533 0.06663 0.00000 18 6D 0 0.00036 0.00100 0.01810 -0.00403 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 -0.01799 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 -0.00132 0.00239 0.01013 -0.00543 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 -0.03360 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 N 1S 0.39392 -0.39408 -0.09037 0.08408 0.00000 29 2S 0.32964 -0.32929 -0.14126 0.13560 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.20770 32 2PZ 0.00131 -0.00034 0.11701 0.09809 0.00000 33 3S 0.01078 -0.01224 0.38894 -0.40049 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.30762 36 3PZ 0.00001 -0.00501 0.14516 0.12874 0.00000 37 4S -0.00473 -0.00152 0.16013 -0.48683 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.20531 40 4PZ -0.00134 -0.00242 0.03070 0.04694 0.00000 41 5S 0.00116 -0.01961 -0.00553 0.19756 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.01181 44 5PZ 0.00106 -0.00477 -0.00533 0.06663 0.00000 45 6D 0 0.00036 -0.00100 0.01810 0.00403 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.01799 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 -0.00132 -0.00239 0.01013 0.00543 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.03360 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 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGG)--V Eigenvalues -- -0.47676 -0.44175 -0.03512 -0.03512 0.06314 1 1 N 1S 0.00000 -0.03037 0.00000 0.00000 0.02669 2 2S 0.00000 -0.04849 0.00000 0.00000 0.04262 3 2PX 0.20770 0.00000 0.21941 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.21941 0.00000 5 2PZ 0.00000 0.22013 0.00000 0.00000 -0.06198 6 3S 0.00000 0.13244 0.00000 0.00000 -0.12535 7 3PX 0.30762 0.00000 0.33338 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.33338 0.00000 9 3PZ 0.00000 0.29860 0.00000 0.00000 -0.05702 10 4S 0.00000 0.26919 0.00000 0.00000 -0.61452 11 4PX 0.20531 0.00000 0.43905 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.43905 0.00000 13 4PZ 0.00000 0.17316 0.00000 0.00000 -0.23522 14 5S 0.00000 0.05095 0.00000 0.00000 0.90328 15 5PX 0.01181 0.00000 0.41836 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.41836 0.00000 17 5PZ 0.00000 0.00865 0.00000 0.00000 0.37301 18 6D 0 0.00000 -0.01725 0.00000 0.00000 -0.00219 19 6D+1 -0.01799 0.00000 0.00855 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00855 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 -0.00913 0.00000 0.00000 0.01398 24 7D+1 -0.03360 0.00000 0.02225 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.02225 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 N 1S 0.00000 -0.03037 0.00000 0.00000 0.02669 29 2S 0.00000 -0.04849 0.00000 0.00000 0.04262 30 2PX 0.20770 0.00000 -0.21941 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 -0.21941 0.00000 32 2PZ 0.00000 -0.22013 0.00000 0.00000 0.06198 33 3S 0.00000 0.13244 0.00000 0.00000 -0.12535 34 3PX 0.30762 0.00000 -0.33338 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 -0.33338 0.00000 36 3PZ 0.00000 -0.29860 0.00000 0.00000 0.05702 37 4S 0.00000 0.26919 0.00000 0.00000 -0.61452 38 4PX 0.20531 0.00000 -0.43905 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 -0.43905 0.00000 40 4PZ 0.00000 -0.17316 0.00000 0.00000 0.23522 41 5S 0.00000 0.05095 0.00000 0.00000 0.90328 42 5PX 0.01181 0.00000 -0.41836 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 -0.41836 0.00000 44 5PZ 0.00000 -0.00865 0.00000 0.00000 -0.37301 45 6D 0 0.00000 -0.01725 0.00000 0.00000 -0.00219 46 6D+1 0.01799 0.00000 0.00855 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00855 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 0.00000 -0.00913 0.00000 0.00000 0.01398 51 7D+1 0.03360 0.00000 0.02225 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.02225 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 11 12 13 14 15 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.07837 0.09117 0.09117 0.14142 0.17226 1 1 N 1S -0.02298 0.00000 0.00000 -0.01130 0.00000 2 2S -0.03793 0.00000 0.00000 -0.01723 0.00000 3 2PX 0.00000 0.00000 -0.07423 0.00000 0.00000 4 2PY 0.00000 -0.07423 0.00000 0.00000 -0.11209 5 2PZ 0.01614 0.00000 0.00000 -0.02657 0.00000 6 3S 0.13623 0.00000 0.00000 0.02429 0.00000 7 3PX 0.00000 0.00000 -0.07889 0.00000 0.00000 8 3PY 0.00000 -0.07889 0.00000 0.00000 -0.14310 9 3PZ 0.05717 0.00000 0.00000 -0.01565 0.00000 10 4S -0.61977 0.00000 0.00000 0.39488 0.00000 11 4PX 0.00000 0.00000 -0.23146 0.00000 0.00000 12 4PY 0.00000 -0.23146 0.00000 0.00000 -0.52445 13 4PZ 0.53870 0.00000 0.00000 -0.05978 0.00000 14 5S 12.12861 0.00000 0.00000 -0.02679 0.00000 15 5PX 0.00000 0.00000 0.63380 0.00000 0.00000 16 5PY 0.00000 0.63380 0.00000 0.00000 2.24557 17 5PZ -3.99042 0.00000 0.00000 1.55303 0.00000 18 6D 0 -0.00109 0.00000 0.00000 0.01080 0.00000 19 6D+1 0.00000 0.00000 0.00834 0.00000 0.00000 20 6D-1 0.00000 0.00834 0.00000 0.00000 -0.00475 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 -0.07182 0.00000 0.00000 0.02998 0.00000 24 7D+1 0.00000 0.00000 0.01540 0.00000 0.00000 25 7D-1 0.00000 0.01540 0.00000 0.00000 0.03838 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 N 1S 0.02298 0.00000 0.00000 -0.01130 0.00000 29 2S 0.03793 0.00000 0.00000 -0.01723 0.00000 30 2PX 0.00000 0.00000 -0.07423 0.00000 0.00000 31 2PY 0.00000 -0.07423 0.00000 0.00000 0.11209 32 2PZ 0.01614 0.00000 0.00000 0.02657 0.00000 33 3S -0.13623 0.00000 0.00000 0.02429 0.00000 34 3PX 0.00000 0.00000 -0.07889 0.00000 0.00000 35 3PY 0.00000 -0.07889 0.00000 0.00000 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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 51 52 53 54 51 7D+1 0.00226 52 7D-1 0.00000 0.00226 53 7D+2 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 N 1S 1.09520 2 2S 0.89573 3 2PX 0.20444 4 2PY 0.20444 5 2PZ 0.33974 6 3S 0.99083 7 3PX 0.45900 8 3PY 0.45900 9 3PZ 0.63023 10 4S 0.83145 11 4PX 0.30019 12 4PY 0.30019 13 4PZ 0.15525 14 5S -0.01024 15 5PX 0.01009 16 5PY 0.01009 17 5PZ 0.05931 18 6D 0 0.00751 19 6D+1 0.00387 20 6D-1 0.00387 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.00499 24 7D+1 0.02241 25 7D-1 0.02241 26 7D+2 0.00000 27 7D-2 0.00000 28 2 N 1S 1.09520 29 2S 0.89573 30 2PX 0.20444 31 2PY 0.20444 32 2PZ 0.33974 33 3S 0.99083 34 3PX 0.45900 35 3PY 0.45900 36 3PZ 0.63023 37 4S 0.83145 38 4PX 0.30019 39 4PY 0.30019 40 4PZ 0.15525 41 5S -0.01024 42 5PX 0.01009 43 5PY 0.01009 44 5PZ 0.05931 45 6D 0 0.00751 46 6D+1 0.00387 47 6D-1 0.00387 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00499 51 7D+1 0.02241 52 7D-1 0.02241 53 7D+2 0.00000 54 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.143046 0.856954 2 N 0.856954 6.143046 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 39.0377 Charge= 0.0000 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= -10.3336 YY= -10.3336 ZZ= -11.8112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4925 YY= 0.4925 ZZ= -0.9850 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= -9.1458 YYYY= -9.1458 ZZZZ= -32.1258 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0486 XXZZ= -6.4732 YYZZ= -6.4732 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.375583433279D+01 E-N=-3.040203529936D+02 KE= 1.092334091984D+02 Symmetry AG KE= 5.345035395574D+01 Symmetry B1G KE= 1.885109520162D-34 Symmetry B2G KE= 3.475871568814D-32 Symmetry B3G KE= 2.577997245335D-32 Symmetry AU KE= 7.384779264717D-34 Symmetry B1U KE= 4.885054315385D+01 Symmetry B2U KE= 3.466256044392D+00 Symmetry B3U KE= 3.466256044392D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.421784 22.043701 2 (SGU)--O -14.419949 22.052576 3 (SGG)--O -1.140365 2.637323 4 (SGU)--O -0.559672 2.372695 5 (PIU)--O -0.476757 1.733128 6 (PIU)--O -0.476757 1.733128 7 (SGG)--O -0.441748 2.044152 8 (PIG)--V -0.035118 1.918023 9 (PIG)--V -0.035118 1.918023 10 (SGG)--V 0.063140 0.476789 11 (SGU)--V 0.078366 0.308573 12 (PIU)--V 0.091167 0.338503 13 (PIU)--V 0.091167 0.338503 14 (SGG)--V 0.141418 0.302199 15 (PIG)--V 0.172259 0.620612 16 (PIG)--V 0.172259 0.620612 17 (SGU)--V 0.259142 0.458801 18 (SGU)--V 0.494441 1.670333 19 (SGG)--V 0.662287 1.439820 20 (PIU)--V 0.696837 1.768007 21 (PIU)--V 0.696837 1.768007 22 (PIG)--V 0.800955 2.086656 23 (PIG)--V 0.800955 2.086656 24 (DLTG)--V 0.807409 1.489807 25 (DLTG)--V 0.807411 1.489807 26 (SGU)--V 0.848677 3.354951 27 (SGG)--V 0.869071 2.950259 28 (PIU)--V 1.082168 2.044703 29 (PIU)--V 1.082168 2.044703 30 (SGU)--V 1.188026 3.471868 31 (DLTU)--V 1.236724 1.873668 32 (DLTU)--V 1.236728 1.873669 33 (PIG)--V 1.749286 2.496068 34 (PIG)--V 1.749286 2.496068 35 (SGG)--V 1.816349 2.939576 36 (SGU)--V 1.994245 4.360094 37 (PIU)--V 3.647319 8.898745 38 (PIU)--V 3.647319 8.898745 39 (PIG)--V 3.927294 8.947927 40 (PIG)--V 3.927294 8.947927 41 (SGG)--V 3.998698 8.170758 42 (PIU)--V 4.341508 6.790252 43 (PIU)--V 4.341508 6.790252 44 (SGG)--V 4.358672 8.198553 45 (DLTG)--V 4.585132 7.076370 46 (DLTG)--V 4.585137 7.076370 47 (SGU)--V 4.645468 9.458396 48 (DLTU)--V 4.751045 7.266774 49 (DLTU)--V 4.751051 7.266774 50 (PIG)--V 5.232795 7.914091 51 (PIG)--V 5.232795 7.914091 52 (SGU)--V 6.219767 9.583322 53 (SGG)--V 35.087901 88.984747 54 (SGU)--V 36.010427 89.134587 Total kinetic energy from orbitals= 1.092334091984D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324027/Gau-16366.EIn" output file "/scratch/webmo-13362/324027/Gau-16366.EOu" message file "/scratch/webmo-13362/324027/Gau-16366.EMs" fchk file "/scratch/webmo-13362/324027/Gau-16366.EFC" mat. el file "/scratch/webmo-13362/324027/Gau-16366.EUF" Writing Wrt12E file "/scratch/webmo-13362/324027/Gau-16366.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 1485 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: N2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99999 -14.42033 2 N 1 s Val( 2s) 1.61183 -0.48424 3 N 1 s Ryd( 3s) 0.02856 1.54837 4 N 1 s Ryd( 4s) 0.00006 9.13211 5 N 1 s Ryd( 5s) 0.00000 20.78010 6 N 1 px Val( 2p) 0.99529 -0.23141 7 N 1 px Ryd( 3p) 0.00003 0.88242 8 N 1 px Ryd( 4p) 0.00002 1.83271 9 N 1 px Ryd( 5p) 0.00000 1.97916 10 N 1 py Val( 2p) 0.99529 -0.23141 11 N 1 py Ryd( 3p) 0.00003 0.88242 12 N 1 py Ryd( 4p) 0.00002 1.83271 13 N 1 py Ryd( 5p) 0.00000 1.97916 14 N 1 pz Val( 2p) 1.34604 -0.16868 15 N 1 pz Ryd( 3p) 0.00592 0.99581 16 N 1 pz Ryd( 5p) 0.00006 3.48231 17 N 1 pz Ryd( 4p) 0.00007 5.91432 18 N 1 dxy Ryd( 3d) 0.00000 1.51069 19 N 1 dxy Ryd( 4d) 0.00000 4.17947 20 N 1 dxz Ryd( 3d) 0.00466 1.95381 21 N 1 dxz Ryd( 4d) 0.00000 4.19818 22 N 1 dyz Ryd( 3d) 0.00466 1.95381 23 N 1 dyz Ryd( 4d) 0.00000 4.19818 24 N 1 dx2y2 Ryd( 4d) 0.00000 1.51069 25 N 1 dx2y2 Ryd( 3d) 0.00000 4.17948 26 N 1 dz2 Ryd( 3d) 0.00743 2.57397 27 N 1 dz2 Ryd( 4d) 0.00004 4.52255 28 N 2 s Cor( 1s) 1.99999 -14.42033 29 N 2 s Val( 2s) 1.61183 -0.48424 30 N 2 s Ryd( 3s) 0.02856 1.54837 31 N 2 s Ryd( 4s) 0.00006 9.13211 32 N 2 s Ryd( 5s) 0.00000 20.78010 33 N 2 px Val( 2p) 0.99529 -0.23141 34 N 2 px Ryd( 3p) 0.00003 0.88242 35 N 2 px Ryd( 4p) 0.00002 1.83271 36 N 2 px Ryd( 5p) 0.00000 1.97916 37 N 2 py Val( 2p) 0.99529 -0.23141 38 N 2 py Ryd( 3p) 0.00003 0.88242 39 N 2 py Ryd( 4p) 0.00002 1.83271 40 N 2 py Ryd( 5p) 0.00000 1.97916 41 N 2 pz Val( 2p) 1.34604 -0.16868 42 N 2 pz Ryd( 3p) 0.00592 0.99581 43 N 2 pz Ryd( 5p) 0.00006 3.48231 44 N 2 pz Ryd( 4p) 0.00007 5.91432 45 N 2 dxy Ryd( 3d) 0.00000 1.51069 46 N 2 dxy Ryd( 4d) 0.00000 4.17947 47 N 2 dxz Ryd( 3d) 0.00466 1.95381 48 N 2 dxz Ryd( 4d) 0.00000 4.19818 49 N 2 dyz Ryd( 3d) 0.00466 1.95381 50 N 2 dyz Ryd( 4d) 0.00000 4.19818 51 N 2 dx2y2 Ryd( 3d) 0.00000 1.51069 52 N 2 dx2y2 Ryd( 4d) 0.00000 4.17948 53 N 2 dz2 Ryd( 3d) 0.00743 2.57397 54 N 2 dz2 Ryd( 4d) 0.00004 4.52255 Population inversion found on atom N 1 Population inversion found on atom N 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.00000 1.99999 4.94845 0.05156 7.00000 N 2 0.00000 1.99999 4.94845 0.05156 7.00000 ==================================================================== * Total * 0.00000 3.99998 9.89690 0.10312 14.00000 Natural Population --------------------------------------------------------- Core 3.99998 ( 99.9996% of 4) Valence 9.89690 ( 98.9690% of 10) Natural Minimal Basis 13.89688 ( 99.2634% of 14) Natural Rydberg Basis 0.10312 ( 0.7366% of 14) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.61)2p( 3.34)3s( 0.03)3p( 0.01)3d( 0.02) N 2 [core]2s( 1.61)2p( 3.34)3s( 0.03)3p( 0.01)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 13.98494 0.01506 2 3 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99998 (100.000% of 4) Valence Lewis 9.98496 ( 99.850% of 10) ================== ============================= Total Lewis 13.98494 ( 99.892% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01506 ( 0.108% of 14) ================== ============================= Total non-Lewis 0.01506 ( 0.108% of 14) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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) N 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. (1.99248) LP ( 1) N 1 s( 62.37%)p 0.60( 37.53%)d 0.00( 0.10%) 0.0000 0.7880 -0.0527 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6122 -0.0218 0.0052 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0316 0.0013 4. (1.99248) LP ( 1) N 2 s( 62.37%)p 0.60( 37.53%)d 0.00( 0.10%) 0.0000 0.7880 -0.0527 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6122 0.0218 -0.0052 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0316 0.0013 5. (2.00000) BD ( 1) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 39.30%)p 1.53( 60.17%)d 0.01( 0.54%) 0.0000 0.6120 0.1357 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7741 -0.0492 -0.0025 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0732 0.0046 ( 50.00%) 0.7071* N 2 s( 39.30%)p 1.53( 60.17%)d 0.01( 0.54%) 0.0000 0.6120 0.1357 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7741 0.0492 0.0025 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0732 0.0046 6. (2.00000) BD ( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0055 -0.0041 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0682 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0055 -0.0041 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0682 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) BD ( 3) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0055 -0.0041 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0682 0.0021 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0055 -0.0041 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0682 -0.0021 0.0000 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 39.30%)p 1.53( 60.17%)d 0.01( 0.54%) ( 50.00%) -0.7071* N 2 s( 39.30%)p 1.53( 60.17%)d 0.01( 0.54%) 9. (0.00000) BD*( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 10. (0.00000) BD*( 3) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 11. (0.00752) RY ( 1) N 1 s( 62.51%)p 0.58( 36.27%)d 0.02( 1.23%) 0.0000 -0.0634 0.7841 0.0788 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1336 -0.5826 -0.0132 -0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1026 0.0418 12. (0.00000) RY ( 2) N 1 s( 8.54%)p 4.73( 40.40%)d 5.98( 51.06%) 13. (0.00000) RY ( 3) N 1 s( 18.02%)p 2.79( 50.27%)d 1.76( 31.71%) 14. (0.00000) RY ( 4) N 1 s( 90.84%)p 0.02( 2.22%)d 0.08( 6.93%) 15. (0.00000) RY ( 5) N 1 s( 95.76%)p 0.03( 3.18%)d 0.01( 1.05%) 16. (0.00000) RY ( 6) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY ( 9) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY (10) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY (11) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY (12) N 1 s( 0.46%)p99.99( 59.67%)d87.51( 39.88%) 23. (0.00000) RY (13) N 1 s( 9.96%)p 7.91( 78.80%)d 1.13( 11.24%) 24. (0.00000) RY (14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (16) N 1 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 27. (0.00000) RY (17) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (18) N 1 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 29. (0.00000) RY (19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY (21) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY (22) N 1 s( 12.24%)p 2.57( 31.50%)d 4.60( 56.26%) 33. (0.00752) RY ( 1) N 2 s( 62.51%)p 0.58( 36.27%)d 0.02( 1.23%) 0.0000 -0.0634 0.7841 0.0788 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1336 0.5826 0.0132 0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1026 0.0418 34. (0.00000) RY ( 2) N 2 s( 8.54%)p 4.73( 40.40%)d 5.98( 51.06%) 35. (0.00000) RY ( 3) N 2 s( 18.02%)p 2.79( 50.27%)d 1.76( 31.71%) 36. (0.00000) RY ( 4) N 2 s( 97.36%)p 0.03( 2.50%)d 0.00( 0.14%) 37. (0.00000) RY ( 5) N 2 s( 96.15%)p 0.03( 2.68%)d 0.01( 1.17%) 38. (0.00000) RY ( 6) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY ( 9) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY (10) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY (11) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY (12) N 2 s( 7.96%)p 9.83( 78.24%)d 1.73( 13.79%) 45. (0.00000) RY (13) N 2 s( 3.39%)p12.74( 43.17%)d15.76( 53.44%) 46. (0.00000) RY (14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (15) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (16) N 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 49. (0.00000) RY (17) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY (18) N 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 51. (0.00000) RY (19) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (20) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (21) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY (22) N 2 s( 4.41%)p11.06( 48.77%)d10.62( 46.82%) 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 =============================================================================== 3. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 4. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- 6. BD ( 2) N 1- N 2 180.0 0.0 92.5 180.0 87.5 87.5 180.0 87.5 7. BD ( 3) N 1- N 2 180.0 0.0 92.5 90.0 87.5 87.5 270.0 87.5 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 3. LP ( 1) N 1 8. BD*( 1) N 1- N 2 0.63 1.49 0.027 3. LP ( 1) N 1 11. RY ( 1) N 1 2.42 2.23 0.065 3. LP ( 1) N 1 13. RY ( 3) N 1 1.51 4.45 0.073 3. LP ( 1) N 1 14. RY ( 4) N 1 3.51 11.45 0.179 3. LP ( 1) N 1 23. RY (13) N 1 3.19 5.95 0.123 3. LP ( 1) N 1 32. RY (22) N 1 1.22 6.81 0.081 3. LP ( 1) N 1 33. RY ( 1) N 2 10.65 2.23 0.138 3. LP ( 1) N 1 36. RY ( 4) N 2 3.16 12.87 0.180 3. LP ( 1) N 1 44. RY (12) N 2 3.30 3.04 0.089 3. LP ( 1) N 1 45. RY (13) N 2 1.28 5.07 0.072 4. LP ( 1) N 2 8. BD*( 1) N 1- N 2 0.63 1.49 0.027 4. LP ( 1) N 2 11. RY ( 1) N 1 10.65 2.23 0.138 4. LP ( 1) N 2 14. RY ( 4) N 1 2.99 11.45 0.165 4. LP ( 1) N 2 22. RY (12) N 1 0.84 3.63 0.049 4. LP ( 1) N 2 23. RY (13) N 1 3.71 5.95 0.133 4. LP ( 1) N 2 32. RY (22) N 1 0.66 6.81 0.060 4. LP ( 1) N 2 33. RY ( 1) N 2 2.42 2.23 0.065 4. LP ( 1) N 2 35. RY ( 3) N 2 1.51 4.45 0.073 4. LP ( 1) N 2 36. RY ( 4) N 2 3.99 12.87 0.202 4. LP ( 1) N 2 44. RY (12) N 2 2.37 3.04 0.076 4. LP ( 1) N 2 45. RY (13) N 2 1.13 5.07 0.067 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (N2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.99999 -14.42033 2. CR ( 1) N 2 1.99999 -14.42033 3. LP ( 1) N 1 1.99248 -0.52747 33(v),14(g),44(v),23(g) 36(v),11(g),13(g),45(v) 32(g),8(g) 4. LP ( 1) N 2 1.99248 -0.52747 11(v),36(g),23(v),14(v) 33(g),44(g),35(g),45(g) 22(v),32(v),8(g) 5. BD ( 1) N 1- N 2 2.00000 -1.07088 6. BD ( 2) N 1- N 2 2.00000 -0.47676 7. BD ( 3) N 1- N 2 2.00000 -0.47676 ------ non-Lewis ---------------------------------- 8. BD*( 1) N 1- N 2 0.00000 0.95822 9. BD*( 2) N 1- N 2 0.00000 0.01771 10. BD*( 3) N 1- N 2 0.00000 0.01771 11. RY ( 1) N 1 0.00752 1.70158 12. RY ( 2) N 1 0.00000 2.95612 13. RY ( 3) N 1 0.00000 3.92454 14. RY ( 4) N 1 0.00000 10.92245 15. RY ( 5) N 1 0.00000 14.56329 16. RY ( 6) N 1 0.00000 0.88330 17. RY ( 7) N 1 0.00000 1.83266 18. RY ( 8) N 1 0.00000 1.97915 19. RY ( 9) N 1 0.00000 0.88330 20. RY (10) N 1 0.00000 1.83266 21. RY (11) N 1 0.00000 1.97915 22. RY (12) N 1 0.00000 3.10475 23. RY (13) N 1 0.00000 5.42335 24. RY (14) N 1 0.00000 1.51069 25. RY (15) N 1 0.00000 4.17947 26. RY (16) N 1 0.00000 1.95085 27. RY (17) N 1 0.00000 4.19842 28. RY (18) N 1 0.00000 1.95085 29. RY (19) N 1 0.00000 4.19842 30. RY (20) N 1 0.00000 1.51069 31. RY (21) N 1 0.00000 4.17948 32. RY (22) N 1 0.00000 6.28435 33. RY ( 1) N 2 0.00752 1.70158 34. RY ( 2) N 2 0.00000 2.95612 35. RY ( 3) N 2 0.00000 3.92454 36. RY ( 4) N 2 0.00000 12.34262 37. RY ( 5) N 2 0.00000 17.70548 38. RY ( 6) N 2 0.00000 0.88330 39. RY ( 7) N 2 0.00000 1.83266 40. RY ( 8) N 2 0.00000 1.97915 41. RY ( 9) N 2 0.00000 0.88330 42. RY (10) N 2 0.00000 1.83266 43. RY (11) N 2 0.00000 1.97915 44. RY (12) N 2 0.00000 2.50989 45. RY (13) N 2 0.00000 4.54085 46. RY (14) N 2 0.00000 1.51069 47. RY (15) N 2 0.00000 4.17947 48. RY (16) N 2 0.00000 1.95085 49. RY (17) N 2 0.00000 4.19842 50. RY (18) N 2 0.00000 1.95085 51. RY (19) N 2 0.00000 4.19842 52. RY (20) N 2 0.00000 1.51069 53. RY (21) N 2 0.00000 4.17948 54. RY (22) N 2 0.00000 3.19934 ------------------------------- Total Lewis 13.98494 ( 99.8924%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01506 ( 0.1076%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 1 END BOND T 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758958 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.01506, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.01506 0.00205 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. N 1 3 2. N 3 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. N t 1.0000 3.0000 c --- 3.0000 i --- 0.0000 2. N t 3.0000 1.0000 c 3.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.0000 3.0000 0.0000 2. N 3.0000 3.0000 0.0000 $NRTSTR STR ! Wgt =100.00% LONE 1 1 2 1 END BOND T 1 2 END END $END Maximum scratch memory used by NBO was 1171488 words (8.94 MB) Maximum scratch memory used by G09NBO was 23134 words (0.18 MB) Read Unf file /scratch/webmo-13362/324027/Gau-16366.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title N2 NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= 0 Multip= 1 NE= 14 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= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -109.563480962 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\N2\ZDANOVSKAIA\18-Jan-201 9\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connec tivity\\N2\\0,1\N\N,1,1.091508\\Version=EM64L-G09RevD.01\State=1-SGG\H F=-109.563481\RMSD=1.240e-09\Dipole=0.,0.,0.\Quadrupole=0.3661769,0.36 61769,-0.7323538,0.,0.,0.\PG=D*H [C*(N1.N1)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 20:12:47 2019.