Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395481/Gau-861346.inp" -scrdir="/scratch/webmo-1704971/395481/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 861347. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------- N2 molecular nitrogen --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 Variables: B1 1.0915 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 1.091500 --------------------------------------------------------------------- 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 0.545750 2 7 0 0.000000 0.000000 -0.545750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5865651 60.5865651 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 23.7560085525 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= 1.96D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=15204625. 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) = -109.563480736 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 -1.14037 -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 -- 0.49445 0.66229 0.69683 0.69683 0.80095 Alpha virt. eigenvalues -- 0.80095 0.80741 0.80741 0.84869 0.86907 Alpha virt. eigenvalues -- 1.08217 1.08217 1.18803 1.23673 1.23673 Alpha virt. eigenvalues -- 1.74929 1.74929 1.81636 1.99427 3.64732 Alpha virt. eigenvalues -- 3.64732 3.92730 3.92730 3.99869 4.34149 Alpha virt. eigenvalues -- 4.34149 4.35870 4.58513 4.58513 4.64547 Alpha virt. eigenvalues -- 4.75105 4.75105 5.23281 5.23281 6.21979 Alpha virt. eigenvalues -- 35.08790 36.01047 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.42178 -14.41995 -1.14037 -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 -0.11702 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 0.48685 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 0.04693 0.00000 14 5S 0.00116 0.01961 -0.00553 -0.19755 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 0.00532 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 0.11702 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 -0.48685 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 0.04693 0.00000 41 5S 0.00116 -0.01961 -0.00553 0.19755 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 -0.00532 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 0.00000 0.21941 0.00000 4 2PY 0.00000 0.00000 0.21941 0.00000 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 0.00000 0.33338 0.00000 8 3PY 0.00000 0.00000 0.33338 0.00000 0.00000 9 3PZ 0.00000 0.29860 0.00000 0.00000 -0.05703 10 4S 0.00000 0.26920 0.00000 0.00000 -0.61451 11 4PX 0.20531 0.00000 0.00000 0.43906 0.00000 12 4PY 0.00000 0.00000 0.43906 0.00000 0.00000 13 4PZ 0.00000 0.17316 0.00000 0.00000 -0.23521 14 5S 0.00000 0.05095 0.00000 0.00000 0.90328 15 5PX 0.01181 0.00000 0.00000 0.41837 0.00000 16 5PY 0.00000 0.00000 0.41837 0.00000 0.00000 17 5PZ 0.00000 0.00865 0.00000 0.00000 0.37304 18 6D 0 0.00000 -0.01725 0.00000 0.00000 -0.00218 19 6D+1 -0.01799 0.00000 0.00000 0.00855 0.00000 20 6D-1 0.00000 0.00000 0.00855 0.00000 0.00000 21 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.00913 0.00000 0.00000 0.01398 24 7D+1 -0.03360 0.00000 0.00000 0.02224 0.00000 25 7D-1 0.00000 0.00000 0.02224 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 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 0.00000 -0.21941 0.00000 31 2PY 0.00000 0.00000 -0.21941 0.00000 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 0.00000 -0.33338 0.00000 35 3PY 0.00000 0.00000 -0.33338 0.00000 0.00000 36 3PZ 0.00000 -0.29860 0.00000 0.00000 0.05703 37 4S 0.00000 0.26920 0.00000 0.00000 -0.61451 38 4PX 0.20531 0.00000 0.00000 -0.43906 0.00000 39 4PY 0.00000 0.00000 -0.43906 0.00000 0.00000 40 4PZ 0.00000 -0.17316 0.00000 0.00000 0.23521 41 5S 0.00000 0.05095 0.00000 0.00000 0.90328 42 5PX 0.01181 0.00000 0.00000 -0.41837 0.00000 43 5PY 0.00000 0.00000 -0.41837 0.00000 0.00000 44 5PZ 0.00000 -0.00865 0.00000 0.00000 -0.37304 45 6D 0 0.00000 -0.01725 0.00000 0.00000 -0.00218 46 6D+1 0.01799 0.00000 0.00000 0.00855 0.00000 47 6D-1 0.00000 0.00000 0.00855 0.00000 0.00000 48 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.00913 0.00000 0.00000 0.01398 51 7D+1 0.03360 0.00000 0.00000 0.02224 0.00000 52 7D-1 0.00000 0.00000 0.02224 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 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 -0.07423 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.07423 0.00000 -0.11209 5 2PZ 0.01614 0.00000 0.00000 -0.02656 0.00000 6 3S 0.13623 0.00000 0.00000 0.02429 0.00000 7 3PX 0.00000 -0.07889 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.07889 0.00000 -0.14311 9 3PZ 0.05717 0.00000 0.00000 -0.01565 0.00000 10 4S -0.61979 0.00000 0.00000 0.39488 0.00000 11 4PX 0.00000 -0.23146 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.23146 0.00000 -0.52446 13 4PZ 0.53870 0.00000 0.00000 -0.05978 0.00000 14 5S 12.12913 0.00000 0.00000 -0.02680 0.00000 15 5PX 0.00000 0.63380 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.63380 0.00000 2.24558 17 5PZ -3.99053 0.00000 0.00000 1.55304 0.00000 18 6D 0 -0.00109 0.00000 0.00000 0.01080 0.00000 19 6D+1 0.00000 0.00834 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00834 0.00000 -0.00476 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 0.01540 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.01540 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 -0.07423 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 -0.07423 0.00000 0.11209 32 2PZ 0.01614 0.00000 0.00000 0.02656 0.00000 33 3S -0.13623 0.00000 0.00000 0.02429 0.00000 34 3PX 0.00000 -0.07889 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 -0.07889 0.00000 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0.08430 39 4PY 0.00000 0.00000 0.00000 0.08430 40 4PZ 0.07994 0.00000 0.00000 0.00000 0.06628 41 5S 0.00000 -0.13193 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00329 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00329 0.00000 44 5PZ 0.00487 0.00000 0.00000 0.00000 0.00606 45 6D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 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 41 42 43 44 45 41 5S 0.08408 42 5PX 0.00000 0.00028 43 5PY 0.00000 0.00000 0.00028 44 5PZ 0.00000 0.00000 0.00000 0.00913 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00129 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00033 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00065 47 6D-1 0.00000 0.00065 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00045 51 7D+1 0.00055 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00055 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.33975 6 3S 0.99083 7 3PX 0.45900 8 3PY 0.45900 9 3PZ 0.63023 10 4S 0.83146 11 4PX 0.30019 12 4PY 0.30019 13 4PZ 0.15524 14 5S -0.01023 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 0.33975 33 3S 0.99083 34 3PX 0.45900 35 3PY 0.45900 36 3PZ 0.63023 37 4S 0.83146 38 4PX 0.30019 39 4PY 0.30019 40 4PZ 0.15524 41 5S -0.01023 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 6.143076 0.856924 2 N 0.856924 6.143076 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): = 39.0375 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= -9.1457 YYYY= -9.1457 ZZZZ= -32.1255 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= 2.375600855252D+01 E-N=-3.040207287490D+02 KE= 1.092334523761D+02 Symmetry AG KE= 5.345039183288D+01 Symmetry B1G KE= 1.885117456552D-34 Symmetry B2G KE= 1.364749850257D-31 Symmetry B3G KE= 1.436912219248D-31 Symmetry AU KE= 7.384910353762D-34 Symmetry B1U KE= 4.885053082479D+01 Symmetry B2U KE= 3.466264859206D+00 Symmetry B3U KE= 3.466264859206D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.421782 22.043699 2 (SGU)--O -14.419947 22.052575 3 (SGG)--O -1.140369 2.637343 4 (SGU)--O -0.559670 2.372690 5 (PIU)--O -0.476760 1.733132 6 (PIU)--O -0.476760 1.733132 7 (SGG)--O -0.441749 2.044153 8 (PIG)--V -0.035115 1.918008 9 (PIG)--V -0.035115 1.918008 10 (SGG)--V 0.063142 0.476792 11 (SGU)--V 0.078366 0.308572 12 (PIU)--V 0.091168 0.338502 13 (PIU)--V 0.091168 0.338502 14 (SGG)--V 0.141418 0.302200 15 (PIG)--V 0.172261 0.620621 16 (PIG)--V 0.172261 0.620621 17 (SGU)--V 0.259143 0.458811 18 (SGU)--V 0.494450 1.670305 19 (SGG)--V 0.662286 1.439817 20 (PIU)--V 0.696834 1.768002 21 (PIU)--V 0.696834 1.768002 22 (PIG)--V 0.800949 2.086655 23 (PIG)--V 0.800949 2.086655 24 (DLTG)--V 0.807409 1.489808 25 (DLTG)--V 0.807410 1.489808 26 (SGU)--V 0.848693 3.354940 27 (SGG)--V 0.869072 2.950258 28 (PIU)--V 1.082175 2.044706 29 (PIU)--V 1.082175 2.044706 30 (SGU)--V 1.188027 3.471899 31 (DLTU)--V 1.236728 1.873671 32 (DLTU)--V 1.236728 1.873671 33 (PIG)--V 1.749286 2.496086 34 (PIG)--V 1.749286 2.496086 35 (SGG)--V 1.816355 2.939572 36 (SGU)--V 1.994267 4.360145 37 (PIU)--V 3.647323 8.898755 38 (PIU)--V 3.647323 8.898755 39 (PIG)--V 3.927300 8.947929 40 (PIG)--V 3.927300 8.947929 41 (SGG)--V 3.998687 8.170635 42 (PIU)--V 4.341491 6.790232 43 (PIU)--V 4.341491 6.790232 44 (SGG)--V 4.358697 8.198686 45 (DLTG)--V 4.585130 7.076366 46 (DLTG)--V 4.585130 7.076366 47 (SGU)--V 4.645468 9.458401 48 (DLTU)--V 4.751050 7.266779 49 (DLTU)--V 4.751050 7.266779 50 (PIG)--V 5.232814 7.914115 51 (PIG)--V 5.232814 7.914115 52 (SGU)--V 6.219793 9.583363 53 (SGG)--V 35.087896 88.984743 54 (SGU)--V 36.010468 89.134606 Total kinetic energy from orbitals= 1.092334523761D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: N2 molecular nitrogen Storage needed: 9084 in NPA, 11857 in NBO (********** available) GSVD: LWork= 1356 too small for GESVD, short by 1530 words or 1530 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99969 -14.20073 2 N 1 S Val( 2S) 1.60785 -0.65624 3 N 1 S Ryd( 3S) 0.02854 0.66662 4 N 1 S Ryd( 4S) 0.00017 1.52160 5 N 1 S Ryd( 5S) 0.00000 34.31501 6 N 1 px Val( 2p) 0.99531 -0.23143 7 N 1 px Ryd( 4p) 0.00003 0.87119 8 N 1 px Ryd( 5p) 0.00001 3.09411 9 N 1 px Ryd( 3p) 0.00000 0.73448 10 N 1 py Val( 2p) 0.99531 -0.23143 11 N 1 py Ryd( 4p) 0.00003 0.87119 12 N 1 py Ryd( 5p) 0.00001 3.09411 13 N 1 py Ryd( 3p) 0.00000 0.73448 14 N 1 pz Val( 2p) 1.34988 -0.20724 15 N 1 pz Ryd( 3p) 0.00625 0.91804 16 N 1 pz Ryd( 5p) 0.00009 3.41853 17 N 1 pz Ryd( 4p) 0.00004 1.05440 18 N 1 dxy Ryd( 3d) 0.00000 1.52049 19 N 1 dxy Ryd( 4d) 0.00000 4.16967 20 N 1 dxz Ryd( 3d) 0.00465 1.97249 21 N 1 dxz Ryd( 4d) 0.00000 4.17402 22 N 1 dyz Ryd( 3d) 0.00465 1.97249 23 N 1 dyz Ryd( 4d) 0.00000 4.17402 24 N 1 dx2y2 Ryd( 3d) 0.00000 1.52049 25 N 1 dx2y2 Ryd( 4d) 0.00000 4.16967 26 N 1 dz2 Ryd( 3d) 0.00745 2.59978 27 N 1 dz2 Ryd( 4d) 0.00004 4.44658 28 N 2 S Cor( 1S) 1.99969 -14.20073 29 N 2 S Val( 2S) 1.60785 -0.65624 30 N 2 S Ryd( 3S) 0.02854 0.66662 31 N 2 S Ryd( 4S) 0.00017 1.52160 32 N 2 S Ryd( 5S) 0.00000 34.31501 33 N 2 px Val( 2p) 0.99531 -0.23143 34 N 2 px Ryd( 4p) 0.00003 0.87119 35 N 2 px Ryd( 5p) 0.00001 3.09411 36 N 2 px Ryd( 3p) 0.00000 0.73448 37 N 2 py Val( 2p) 0.99531 -0.23143 38 N 2 py Ryd( 4p) 0.00003 0.87119 39 N 2 py Ryd( 5p) 0.00001 3.09411 40 N 2 py Ryd( 3p) 0.00000 0.73448 41 N 2 pz Val( 2p) 1.34988 -0.20724 42 N 2 pz Ryd( 3p) 0.00625 0.91804 43 N 2 pz Ryd( 5p) 0.00009 3.41853 44 N 2 pz Ryd( 4p) 0.00004 1.05440 45 N 2 dxy Ryd( 3d) 0.00000 1.52049 46 N 2 dxy Ryd( 4d) 0.00000 4.16967 47 N 2 dxz Ryd( 3d) 0.00465 1.97249 48 N 2 dxz Ryd( 4d) 0.00000 4.17402 49 N 2 dyz Ryd( 3d) 0.00465 1.97249 50 N 2 dyz Ryd( 4d) 0.00000 4.17402 51 N 2 dx2y2 Ryd( 3d) 0.00000 1.52049 52 N 2 dx2y2 Ryd( 4d) 0.00000 4.16967 53 N 2 dz2 Ryd( 3d) 0.00745 2.59978 54 N 2 dz2 Ryd( 4d) 0.00004 4.44658 WARNING: 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 1.99969 4.94834 0.05197 7.00000 N 2 -0.00000 1.99969 4.94834 0.05197 7.00000 ======================================================================= * Total * -0.00000 3.99939 9.89668 0.10393 14.00000 Natural Population -------------------------------------------------------- Core 3.99939 ( 99.9847% of 4) Valence 9.89668 ( 98.9668% of 10) Natural Minimal Basis 13.89607 ( 99.2576% of 14) Natural Rydberg Basis 0.10393 ( 0.7424% 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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98308 0.01692 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99939 ( 99.985% of 4) Valence Lewis 9.98370 ( 99.837% of 10) ================== ============================ Total Lewis 13.98308 ( 99.879% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01692 ( 0.121% of 14) ================== ============================ Total non-Lewis 0.01692 ( 0.121% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) 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 0.0052 0.0030 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0682 0.0020 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 0.0052 0.0030 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0682 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (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 0.0000 0.0000 0.0000 0.0000 0.9976 0.0052 0.0030 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0682 0.0020 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 0.0052 0.0030 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0682 -0.0020 0.0000 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 39.64%)p 1.51( 59.83%)d 0.01( 0.53%) 0.0000 -0.6151 0.1344 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7720 -0.0486 0.0006 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0726 -0.0046 ( 50.00%) 0.7071* N 2 s( 39.64%)p 1.51( 59.83%)d 0.01( 0.53%) 0.0000 -0.6151 0.1344 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7720 0.0486 -0.0006 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0726 -0.0046 4. (1.99969) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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. (1.99969) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -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 6. (1.99185) LP ( 1) N 1 s( 62.00%)p 0.61( 37.89%)d 0.00( 0.10%) -0.0003 0.7857 0.0526 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6152 0.0216 -0.0054 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0320 0.0014 7. (1.99185) LP ( 1) N 2 s( 62.00%)p 0.61( 37.89%)d 0.00( 0.10%) -0.0003 0.7857 0.0526 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6152 -0.0216 0.0054 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0320 0.0014 8. (0.00834) RY*( 1) N 1 s( 61.41%)p 0.61( 37.18%)d 0.02( 1.41%) -0.0000 0.0629 0.7715 -0.1221 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1312 -0.5916 -0.0501 0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1126 -0.0370 9. (0.00012) RY*( 2) N 1 s( 32.96%)p 1.11( 36.60%)d 0.92( 30.44%) -0.0000 0.0206 -0.3939 0.4161 -0.0300 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0015 -0.5230 0.3040 0.0084 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5461 0.0786 10. (0.00000) RY*( 3) N 1 s( 99.94%)p 0.00( 0.03%)d 0.00( 0.03%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*(10) N 1 s( 71.06%)p 0.00( 0.18%)d 0.40( 28.77%) 18. (0.00000) RY*(11) N 1 s( 4.72%)p19.57( 92.32%)d 0.63( 2.97%) 19. (0.00000) RY*(12) N 1 s( 0.09%)p99.99( 99.90%)d 0.03( 0.00%) 20. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 23. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 25. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(21) N 1 s( 27.59%)p 1.31( 36.02%)d 1.32( 36.39%) 29. (0.00000) RY*(22) N 1 s( 0.59%)p 0.09( 0.05%)d99.99( 99.36%) 30. (0.00834) RY*( 1) N 2 s( 61.41%)p 0.61( 37.18%)d 0.02( 1.41%) -0.0000 0.0629 0.7715 -0.1221 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1312 0.5916 0.0501 -0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1126 -0.0370 31. (0.00012) RY*( 2) N 2 s( 32.96%)p 1.11( 36.60%)d 0.92( 30.44%) -0.0000 0.0206 -0.3939 0.4161 -0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.5230 -0.3040 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5461 0.0786 32. (0.00000) RY*( 3) N 2 s( 99.94%)p 0.00( 0.03%)d 0.00( 0.03%) 33. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY*(10) N 2 s( 71.06%)p 0.00( 0.18%)d 0.40( 28.77%) 40. (0.00000) RY*(11) N 2 s( 4.72%)p19.57( 92.32%)d 0.63( 2.97%) 41. (0.00000) RY*(12) N 2 s( 0.09%)p99.99( 99.90%)d 0.03( 0.00%) 42. (0.00000) RY*(13) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(15) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 45. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 47. (0.00000) RY*(18) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(19) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(20) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(21) N 2 s( 27.59%)p 1.31( 36.02%)d 1.32( 36.39%) 51. (0.00000) RY*(22) N 2 s( 0.59%)p 0.09( 0.05%)d99.99( 99.36%) 52. (0.00000) BD*( 1) 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%) 53. (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%) 54. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 39.64%)p 1.51( 59.83%)d 0.01( 0.53%) ( 50.00%) -0.7071* N 2 s( 39.64%)p 1.51( 59.83%)d 0.01( 0.53%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 3) N 1 - N 2 / 8. RY*( 1) N 1 0.53 1.99 0.029 3. BD ( 3) N 1 - N 2 / 30. RY*( 1) N 2 0.53 1.99 0.029 4. CR ( 1) N 1 / 30. RY*( 1) N 2 4.08 14.91 0.221 4. CR ( 1) N 1 / 31. RY*( 2) N 2 0.96 15.17 0.108 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.08 14.91 0.221 5. CR ( 1) N 2 / 9. RY*( 2) N 1 0.96 15.17 0.108 6. LP ( 1) N 1 / 30. RY*( 1) N 2 9.02 1.35 0.099 6. LP ( 1) N 1 / 40. RY*( 11) N 2 0.75 4.02 0.049 6. LP ( 1) N 1 / 41. RY*( 12) N 2 0.84 1.65 0.033 7. LP ( 1) N 2 / 8. RY*( 1) N 1 9.02 1.35 0.099 7. LP ( 1) N 2 / 18. RY*( 11) N 1 0.75 4.02 0.049 7. LP ( 1) N 2 / 19. RY*( 12) N 1 0.84 1.65 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -0.47676 2. BD ( 2) N 1 - N 2 2.00000 -0.47676 3. BD ( 3) N 1 - N 2 2.00000 -1.27877 8(g),30(g) 4. CR ( 1) N 1 1.99969 -14.20147 30(v),31(v) 5. CR ( 1) N 2 1.99969 -14.20147 8(v),9(v) 6. LP ( 1) N 1 1.99185 -0.64158 30(v),41(v),40(v) 7. LP ( 1) N 2 1.99185 -0.64158 8(v),19(v),18(v) 8. RY*( 1) N 1 0.00834 0.71164 9. RY*( 2) N 1 0.00012 0.97140 10. RY*( 3) N 1 0.00000 34.37948 11. RY*( 4) N 1 0.00000 0.87201 12. RY*( 5) N 1 0.00000 3.09413 13. RY*( 6) N 1 0.00000 0.73440 14. RY*( 7) N 1 0.00000 0.87201 15. RY*( 8) N 1 0.00000 3.09413 16. RY*( 9) N 1 0.00000 0.73440 17. RY*( 10) N 1 0.00000 2.28329 18. RY*( 11) N 1 0.00000 3.38073 19. RY*( 12) N 1 0.00000 1.00813 20. RY*( 13) N 1 0.00000 1.52049 21. RY*( 14) N 1 0.00000 4.16967 22. RY*( 15) N 1 0.00000 1.96979 23. RY*( 16) N 1 0.00000 4.17391 24. RY*( 17) N 1 0.00000 1.96979 25. RY*( 18) N 1 0.00000 4.17391 26. RY*( 19) N 1 0.00000 1.52049 27. RY*( 20) N 1 0.00000 4.16967 28. RY*( 21) N 1 0.00000 1.62460 29. RY*( 22) N 1 0.00000 4.54376 30. RY*( 1) N 2 0.00834 0.71164 31. RY*( 2) N 2 0.00012 0.97140 32. RY*( 3) N 2 0.00000 34.37948 33. RY*( 4) N 2 0.00000 0.87201 34. RY*( 5) N 2 0.00000 3.09413 35. RY*( 6) N 2 0.00000 0.73440 36. RY*( 7) N 2 0.00000 0.87201 37. RY*( 8) N 2 0.00000 3.09413 38. RY*( 9) N 2 0.00000 0.73440 39. RY*( 10) N 2 0.00000 2.28329 40. RY*( 11) N 2 0.00000 3.38073 41. RY*( 12) N 2 0.00000 1.00813 42. RY*( 13) N 2 0.00000 1.52049 43. RY*( 14) N 2 0.00000 4.16967 44. RY*( 15) N 2 0.00000 1.96979 45. RY*( 16) N 2 0.00000 4.17391 46. RY*( 17) N 2 0.00000 1.96979 47. RY*( 18) N 2 0.00000 4.17391 48. RY*( 19) N 2 0.00000 1.52049 49. RY*( 20) N 2 0.00000 4.16967 50. RY*( 21) N 2 0.00000 1.62460 51. RY*( 22) N 2 0.00000 4.54376 52. BD*( 1) N 1 - N 2 0.00000 0.01800 53. BD*( 2) N 1 - N 2 0.00000 0.01800 54. BD*( 3) N 1 - N 2 0.00000 0.91151 ------------------------------- Total Lewis 13.98308 ( 99.8791%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01692 ( 0.1208%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\N2\ESSELMAN\04-Aug-2026\0 \\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\N2 molecular n itrogen\\0,1\N\N,1,1.0915\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-10 9.5634807\RMSD=8.814e-09\Dipole=0.,0.,0.\Quadrupole=0.3661796,0.366179 6,-0.7323593,0.,0.,0.\PG=D*H [C*(N1.N1)]\\@ The archive entry for this job was punched. THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 1 minutes 11.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 09:48:23 2026.