Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324230/Gau-21427.inp" -scrdir="/scratch/webmo-13362/324230/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21428. 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 23-Jan-2019 ****************************************** ------------------------------------------------------------------ #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; ----- [N2]- ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 N N 1 B1 Variables: B1 1.11692 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 1.116920 --------------------------------------------------------------------- Stoichiometry N2(1+,2) 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 0.558460 2 7 0 0.000000 0.000000 -0.558460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.8601656 57.8601656 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 0.4173511460D+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 **** There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 23.2153450748 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= 30 RedAO= T EigKep= 6.66D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 2-SGG. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=992529. 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(UB3LYP) = -108.946399913 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 2-SGG. Alpha occ. eigenvalues -- -14.95183 -14.95029 -1.57061 -1.02197 -0.90745 Alpha occ. eigenvalues -- -0.88555 -0.88555 Alpha virt. eigenvalues -- -0.45738 -0.45738 0.05814 0.23891 0.25107 Alpha virt. eigenvalues -- 0.25107 0.27092 0.32780 0.39332 0.39332 Alpha virt. eigenvalues -- 0.87545 1.04185 1.04185 1.09025 1.09025 Alpha virt. eigenvalues -- 1.51696 1.51696 1.95631 2.14097 2.14097 Alpha virt. eigenvalues -- 2.33317 2.85356 3.14887 Beta occ. eigenvalues -- -14.93939 -14.93810 -1.54243 -0.93093 -0.87193 Beta occ. eigenvalues -- -0.87193 Beta virt. eigenvalues -- -0.72792 -0.43381 -0.43381 0.07721 0.25609 Beta virt. eigenvalues -- 0.25748 0.25748 0.30908 0.39629 0.40226 Beta virt. eigenvalues -- 0.40226 0.88208 1.05051 1.05051 1.13343 Beta virt. eigenvalues -- 1.13343 1.52948 1.52948 2.00409 2.18357 Beta virt. eigenvalues -- 2.18357 2.39406 2.87813 3.18281 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.95183 -14.95029 -1.57061 -1.02197 -0.90745 1 1 N 1S 0.70193 0.70204 -0.15902 -0.15327 -0.06517 2 2S 0.02476 0.02446 0.36137 0.37856 0.15616 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00077 -0.00134 -0.23542 0.24277 0.49076 6 3S 0.00199 0.00572 0.16888 0.51212 0.27518 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00017 -0.00169 -0.02795 0.01577 0.14778 10 4XX -0.00582 -0.00616 -0.01525 -0.00535 0.00462 11 4YY -0.00582 -0.00616 -0.01525 -0.00535 0.00462 12 4ZZ -0.00561 -0.00452 0.02624 -0.01536 -0.01298 13 4XY 0.00000 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 N 1S 0.70193 -0.70204 -0.15902 0.15327 -0.06517 17 2S 0.02476 -0.02446 0.36137 -0.37856 0.15616 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00077 -0.00134 0.23542 0.24277 -0.49076 21 3S 0.00199 -0.00572 0.16888 -0.51212 0.27518 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00017 -0.00169 0.02795 0.01577 -0.14778 25 4XX -0.00582 0.00616 -0.01525 0.00535 0.00462 26 4YY -0.00582 0.00616 -0.01525 0.00535 0.00462 27 4ZZ -0.00561 0.00452 0.02624 0.01536 -0.01298 28 4XY 0.00000 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 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.88555 -0.88555 -0.45738 -0.45738 0.05814 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.10762 2 2S 0.00000 0.00000 0.00000 0.00000 0.28246 3 2PX 0.00000 0.49221 0.00000 0.55950 0.00000 4 2PY 0.49221 0.00000 0.55950 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.27010 6 3S 0.00000 0.00000 0.00000 0.00000 3.35347 7 3PX 0.00000 0.19858 0.00000 0.44251 0.00000 8 3PY 0.19858 0.00000 0.44251 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -2.24594 10 4XX 0.00000 0.00000 0.00000 0.00000 0.01170 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01170 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02782 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03730 0.00000 0.02705 0.00000 15 4YZ -0.03730 0.00000 0.02705 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.10762 17 2S 0.00000 0.00000 0.00000 0.00000 -0.28246 18 2PX 0.00000 0.49221 0.00000 -0.55950 0.00000 19 2PY 0.49221 0.00000 -0.55950 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.27010 21 3S 0.00000 0.00000 0.00000 0.00000 -3.35347 22 3PX 0.00000 0.19858 0.00000 -0.44251 0.00000 23 3PY 0.19858 0.00000 -0.44251 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -2.24594 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.01170 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.01170 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02782 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03730 0.00000 0.02705 0.00000 30 4YZ 0.03730 0.00000 0.02705 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.23891 0.25107 0.25107 0.27092 0.32780 1 1 N 1S 0.02577 0.00000 0.00000 0.01370 0.04680 2 2S 0.52057 0.00000 0.00000 -0.68394 0.18604 3 2PX 0.00000 -0.60940 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.60940 0.00000 0.00000 5 2PZ -0.30912 0.00000 0.00000 -0.38199 0.71581 6 3S -0.41065 0.00000 0.00000 1.00221 -0.07018 7 3PX 0.00000 0.64121 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.64121 0.00000 0.00000 9 3PZ 0.82333 0.00000 0.00000 0.49485 -0.70268 10 4XX 0.04471 0.00000 0.00000 -0.11949 -0.00726 11 4YY 0.04471 0.00000 0.00000 -0.11949 -0.00726 12 4ZZ 0.18853 0.00000 0.00000 -0.14411 0.27802 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.07776 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.07776 0.00000 0.00000 16 2 N 1S 0.02577 0.00000 0.00000 0.01370 -0.04680 17 2S 0.52057 0.00000 0.00000 -0.68394 -0.18604 18 2PX 0.00000 -0.60940 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.60940 0.00000 0.00000 20 2PZ 0.30912 0.00000 0.00000 0.38199 0.71581 21 3S -0.41065 0.00000 0.00000 1.00221 0.07018 22 3PX 0.00000 0.64121 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.64121 0.00000 0.00000 24 3PZ -0.82333 0.00000 0.00000 -0.49485 -0.70268 25 4XX 0.04471 0.00000 0.00000 -0.11949 0.00726 26 4YY 0.04471 0.00000 0.00000 -0.11949 0.00726 27 4ZZ 0.18853 0.00000 0.00000 -0.14411 -0.27802 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.07776 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.07776 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.39332 0.39332 0.87545 1.04185 1.04185 1 1 N 1S 0.00000 0.00000 -0.03083 0.00000 0.00000 2 2S 0.00000 0.00000 -1.27862 0.00000 0.00000 3 2PX -0.64181 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.64181 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.24436 0.00000 0.00000 6 3S 0.00000 0.00000 6.86683 0.00000 0.00000 7 3PX 1.24506 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.24506 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -3.13910 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.19926 0.56655 0.00000 11 4YY 0.00000 0.00000 -0.19926 -0.56655 0.00000 12 4ZZ 0.00000 0.00000 -0.03174 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.65419 14 4XZ -0.02901 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02901 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03083 0.00000 0.00000 17 2S 0.00000 0.00000 1.27862 0.00000 0.00000 18 2PX 0.64181 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.64181 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24436 0.00000 0.00000 21 3S 0.00000 0.00000 -6.86683 0.00000 0.00000 22 3PX -1.24506 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -1.24506 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -3.13910 0.00000 0.00000 25 4XX 0.00000 0.00000 0.19926 0.56655 0.00000 26 4YY 0.00000 0.00000 0.19926 -0.56655 0.00000 27 4ZZ 0.00000 0.00000 0.03174 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.65419 29 4XZ -0.02901 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02901 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.09025 1.09025 1.51696 1.51696 1.95631 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.11443 2 2S 0.00000 0.00000 0.00000 0.00000 0.39698 3 2PX 0.24909 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.24909 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.34382 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52372 7 3PX -0.05180 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05180 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57079 10 4XX 0.00000 0.00000 0.67148 0.00000 0.64477 11 4YY 0.00000 0.00000 -0.67148 0.00000 0.64477 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.57505 13 4XY 0.00000 0.00000 0.00000 0.77536 0.00000 14 4XZ 0.59993 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59993 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.11443 17 2S 0.00000 0.00000 0.00000 0.00000 0.39698 18 2PX 0.24909 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.24909 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34382 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52372 22 3PX -0.05180 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05180 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.57079 25 4XX 0.00000 0.00000 -0.67148 0.00000 0.64477 26 4YY 0.00000 0.00000 0.67148 0.00000 0.64477 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.57505 28 4XY 0.00000 0.00000 0.00000 -0.77536 0.00000 29 4XZ -0.59993 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59993 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.14097 2.14097 2.33317 2.85356 3.14887 1 1 N 1S 0.00000 0.00000 0.00555 -0.25150 -0.34928 2 2S 0.00000 0.00000 0.34626 1.23927 0.54729 3 2PX 0.00000 -0.21625 0.00000 0.00000 0.00000 4 2PY -0.21625 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.05343 -0.13726 0.37473 6 3S 0.00000 0.00000 3.28213 0.85216 4.03368 7 3PX 0.00000 -0.49530 0.00000 0.00000 0.00000 8 3PY -0.49530 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.79874 0.04215 -1.28119 10 4XX 0.00000 0.00000 -0.47338 -0.82108 -1.09582 11 4YY 0.00000 0.00000 -0.47338 -0.82108 -1.09582 12 4ZZ 0.00000 0.00000 1.38315 -1.06691 -1.16318 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.09595 0.00000 0.00000 0.00000 15 4YZ 1.09595 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00555 -0.25150 0.34928 17 2S 0.00000 0.00000 -0.34626 1.23927 -0.54729 18 2PX 0.00000 0.21625 0.00000 0.00000 0.00000 19 2PY 0.21625 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.05343 0.13726 0.37473 21 3S 0.00000 0.00000 -3.28213 0.85216 -4.03368 22 3PX 0.00000 0.49530 0.00000 0.00000 0.00000 23 3PY 0.49530 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.79874 -0.04215 -1.28119 25 4XX 0.00000 0.00000 0.47338 -0.82108 1.09582 26 4YY 0.00000 0.00000 0.47338 -0.82108 1.09582 27 4ZZ 0.00000 0.00000 -1.38315 -1.06691 1.16318 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.09595 0.00000 0.00000 0.00000 30 4YZ 1.09595 0.00000 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.93939 -14.93810 -1.54243 -0.93093 -0.87193 1 1 N 1S 0.70213 0.70224 -0.15876 -0.15683 0.00000 2 2S 0.02410 0.02374 0.35809 0.37283 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.48717 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00100 -0.00163 -0.23106 0.20465 0.00000 6 3S 0.00175 0.00403 0.17403 0.57326 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.20161 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00034 -0.00097 -0.03166 0.00504 0.00000 10 4XX -0.00537 -0.00567 -0.01198 0.00108 0.00000 11 4YY -0.00537 -0.00567 -0.01198 0.00108 0.00000 12 4ZZ -0.00567 -0.00441 0.02013 -0.03434 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.04335 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70213 -0.70224 -0.15876 0.15683 0.00000 17 2S 0.02410 -0.02374 0.35809 -0.37283 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.48717 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00100 -0.00163 0.23106 0.20465 0.00000 21 3S 0.00175 -0.00403 0.17403 -0.57326 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.20161 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00034 -0.00097 0.03166 0.00504 0.00000 25 4XX -0.00537 0.00567 -0.01198 -0.00108 0.00000 26 4YY -0.00537 0.00567 -0.01198 -0.00108 0.00000 27 4ZZ -0.00567 0.00441 0.02013 0.03434 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.04335 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.87193 -0.72792 -0.43381 -0.43381 0.07721 1 1 N 1S 0.00000 -0.06186 0.00000 0.00000 -0.10091 2 2S 0.00000 0.12556 0.00000 0.00000 0.27849 3 2PX 0.00000 0.00000 0.00000 0.55870 0.00000 4 2PY 0.48717 0.00000 0.55870 0.00000 0.00000 5 2PZ 0.00000 0.47117 0.00000 0.00000 -0.24730 6 3S 0.00000 0.31472 0.00000 0.00000 3.35568 7 3PX 0.00000 0.00000 0.00000 0.45457 0.00000 8 3PY 0.20161 0.00000 0.45457 0.00000 0.00000 9 3PZ 0.00000 0.17538 0.00000 0.00000 -2.28820 10 4XX 0.00000 0.00616 0.00000 0.00000 0.01136 11 4YY 0.00000 0.00616 0.00000 0.00000 0.01136 12 4ZZ 0.00000 -0.02677 0.00000 0.00000 -0.00648 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01418 0.00000 15 4YZ -0.04335 0.00000 0.01418 0.00000 0.00000 16 2 N 1S 0.00000 -0.06186 0.00000 0.00000 0.10091 17 2S 0.00000 0.12556 0.00000 0.00000 -0.27849 18 2PX 0.00000 0.00000 0.00000 -0.55870 0.00000 19 2PY 0.48717 0.00000 -0.55870 0.00000 0.00000 20 2PZ 0.00000 -0.47117 0.00000 0.00000 -0.24730 21 3S 0.00000 0.31472 0.00000 0.00000 -3.35568 22 3PX 0.00000 0.00000 0.00000 -0.45457 0.00000 23 3PY 0.20161 0.00000 -0.45457 0.00000 0.00000 24 3PZ 0.00000 -0.17538 0.00000 0.00000 -2.28820 25 4XX 0.00000 0.00616 0.00000 0.00000 -0.01136 26 4YY 0.00000 0.00616 0.00000 0.00000 -0.01136 27 4ZZ 0.00000 -0.02677 0.00000 0.00000 0.00648 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01418 0.00000 30 4YZ 0.04335 0.00000 0.01418 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.25609 0.25748 0.25748 0.30908 0.39629 1 1 N 1S 0.02308 0.00000 0.00000 0.01620 0.04648 2 2S 0.59286 0.00000 0.00000 -0.63950 0.19210 3 2PX 0.00000 -0.61110 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.61110 0.00000 0.00000 5 2PZ -0.27813 0.00000 0.00000 -0.42668 0.73549 6 3S -0.49854 0.00000 0.00000 0.95796 -0.24283 7 3PX 0.00000 0.64039 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.64039 0.00000 0.00000 9 3PZ 0.78345 0.00000 0.00000 0.55294 -0.58137 10 4XX 0.06040 0.00000 0.00000 -0.12646 0.00024 11 4YY 0.06040 0.00000 0.00000 -0.12646 0.00024 12 4ZZ 0.19062 0.00000 0.00000 -0.12465 0.28558 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.07839 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.07839 0.00000 0.00000 16 2 N 1S 0.02308 0.00000 0.00000 0.01620 -0.04648 17 2S 0.59286 0.00000 0.00000 -0.63950 -0.19210 18 2PX 0.00000 -0.61110 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.61110 0.00000 0.00000 20 2PZ 0.27813 0.00000 0.00000 0.42668 0.73549 21 3S -0.49854 0.00000 0.00000 0.95796 0.24283 22 3PX 0.00000 0.64039 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.64039 0.00000 0.00000 24 3PZ -0.78345 0.00000 0.00000 -0.55294 -0.58137 25 4XX 0.06040 0.00000 0.00000 -0.12646 -0.00024 26 4YY 0.06040 0.00000 0.00000 -0.12646 -0.00024 27 4ZZ 0.19062 0.00000 0.00000 -0.12465 -0.28558 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.07839 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.07839 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.40226 0.40226 0.88208 1.05051 1.05051 1 1 N 1S 0.00000 0.00000 -0.03134 0.00000 0.00000 2 2S 0.00000 0.00000 -1.27577 0.00000 0.00000 3 2PX 0.00000 -0.64511 0.00000 0.00000 0.00000 4 2PY -0.64511 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.24309 0.00000 0.00000 6 3S 0.00000 0.00000 6.88280 0.00000 0.00000 7 3PX 0.00000 1.24170 0.00000 0.00000 0.00000 8 3PY 1.24170 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -3.14659 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.20415 0.56655 0.00000 11 4YY 0.00000 0.00000 -0.20415 -0.56655 0.00000 12 4ZZ 0.00000 0.00000 -0.02708 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.65419 14 4XZ 0.00000 -0.02672 0.00000 0.00000 0.00000 15 4YZ -0.02672 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03134 0.00000 0.00000 17 2S 0.00000 0.00000 1.27577 0.00000 0.00000 18 2PX 0.00000 0.64511 0.00000 0.00000 0.00000 19 2PY 0.64511 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24309 0.00000 0.00000 21 3S 0.00000 0.00000 -6.88280 0.00000 0.00000 22 3PX 0.00000 -1.24170 0.00000 0.00000 0.00000 23 3PY -1.24170 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -3.14659 0.00000 0.00000 25 4XX 0.00000 0.00000 0.20415 0.56655 0.00000 26 4YY 0.00000 0.00000 0.20415 -0.56655 0.00000 27 4ZZ 0.00000 0.00000 0.02708 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.65419 29 4XZ 0.00000 -0.02672 0.00000 0.00000 0.00000 30 4YZ -0.02672 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.13343 1.13343 1.52948 1.52948 2.00409 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.11666 2 2S 0.00000 0.00000 0.00000 0.00000 0.37437 3 2PX 0.25475 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.25475 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.34868 6 3S 0.00000 0.00000 0.00000 0.00000 -0.51461 7 3PX -0.05018 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05018 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56579 10 4XX 0.00000 0.00000 0.67148 0.00000 0.64578 11 4YY 0.00000 0.00000 -0.67148 0.00000 0.64578 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.57478 13 4XY 0.00000 0.00000 0.00000 0.77536 0.00000 14 4XZ 0.59944 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59944 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.11666 17 2S 0.00000 0.00000 0.00000 0.00000 0.37437 18 2PX 0.25475 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.25475 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34868 21 3S 0.00000 0.00000 0.00000 0.00000 -0.51461 22 3PX -0.05018 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05018 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56579 25 4XX 0.00000 0.00000 -0.67148 0.00000 0.64578 26 4YY 0.00000 0.00000 0.67148 0.00000 0.64578 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.57478 28 4XY 0.00000 0.00000 0.00000 -0.77536 0.00000 29 4XZ -0.59944 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59944 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.18357 2.18357 2.39406 2.87813 3.18281 1 1 N 1S 0.00000 0.00000 -0.00196 -0.25102 -0.34932 2 2S 0.00000 0.00000 0.36486 1.24200 0.54577 3 2PX 0.00000 -0.20836 0.00000 0.00000 0.00000 4 2PY -0.20836 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.04403 -0.13569 0.40130 6 3S 0.00000 0.00000 3.32274 0.84697 3.95571 7 3PX 0.00000 -0.49281 0.00000 0.00000 0.00000 8 3PY -0.49281 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.80108 0.03912 -1.24512 10 4XX 0.00000 0.00000 -0.49540 -0.81828 -1.08518 11 4YY 0.00000 0.00000 -0.49540 -0.81828 -1.08518 12 4ZZ 0.00000 0.00000 1.35852 -1.06901 -1.19009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.09625 0.00000 0.00000 0.00000 15 4YZ 1.09625 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00196 -0.25102 0.34932 17 2S 0.00000 0.00000 -0.36486 1.24200 -0.54577 18 2PX 0.00000 0.20836 0.00000 0.00000 0.00000 19 2PY 0.20836 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.04403 0.13569 0.40130 21 3S 0.00000 0.00000 -3.32274 0.84697 -3.95571 22 3PX 0.00000 0.49281 0.00000 0.00000 0.00000 23 3PY 0.49281 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.80108 -0.03912 -1.24512 25 4XX 0.00000 0.00000 0.49540 -0.81828 1.08518 26 4YY 0.00000 0.00000 0.49540 -0.81828 1.08518 27 4ZZ 0.00000 0.00000 -1.35852 -1.06901 1.19009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.09625 0.00000 0.00000 0.00000 30 4YZ 1.09625 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03859 2 2S -0.09111 0.29950 3 2PX 0.00000 0.00000 0.24227 4 2PY 0.00000 0.00000 0.00000 0.24227 5 2PZ -0.03324 0.08342 0.00000 0.00000 0.35520 6 3S -0.11787 0.29806 0.00000 0.00000 0.21961 7 3PX 0.00000 0.00000 0.09774 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09774 0.00000 9 3PZ -0.00867 0.01891 0.00000 0.00000 0.08294 10 4XX -0.00547 -0.00711 0.00000 0.00000 0.00457 11 4YY -0.00547 -0.00711 0.00000 0.00000 0.00457 12 4ZZ -0.00808 0.00139 0.00000 0.00000 -0.01626 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01836 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01836 0.00000 16 2 N 1S 0.00589 -0.00941 0.00000 0.00000 0.04306 17 2S -0.00941 0.01168 0.00000 0.00000 -0.10033 18 2PX 0.00000 0.00000 0.24227 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.24227 0.00000 20 2PZ -0.04306 0.10033 0.00000 0.00000 -0.23732 21 3S 0.03108 -0.08996 0.00000 0.00000 -0.02903 22 3PX 0.00000 0.00000 0.09774 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09774 0.00000 24 3PZ 0.00147 -0.00705 0.00000 0.00000 -0.07527 25 4XX 0.00155 -0.00276 0.00000 0.00000 0.00715 26 4YY 0.00155 -0.00276 0.00000 0.00000 0.00715 27 4ZZ -0.00645 0.01324 0.00000 0.00000 -0.00882 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01836 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01836 0.00000 6 7 8 9 10 6 3S 0.36655 7 3PX 0.00000 0.03943 8 3PY 0.00000 0.00000 0.03943 9 3PZ 0.04402 0.00000 0.00000 0.02287 10 4XX -0.00409 0.00000 0.00000 0.00103 0.00035 11 4YY -0.00409 0.00000 0.00000 0.00103 0.00035 12 4ZZ -0.00704 0.00000 0.00000 -0.00289 -0.00032 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00741 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00741 0.00000 0.00000 16 2 N 1S 0.03108 0.00000 0.00000 -0.00147 0.00155 17 2S -0.08996 0.00000 0.00000 0.00705 -0.00276 18 2PX 0.00000 0.09774 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.09774 0.00000 0.00000 20 2PZ 0.02903 0.00000 0.00000 -0.07527 -0.00715 21 3S -0.15805 0.00000 0.00000 0.02788 0.00146 22 3PX 0.00000 0.03943 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.03943 0.00000 0.00000 24 3PZ -0.02788 0.00000 0.00000 -0.02237 -0.00118 25 4XX 0.00146 0.00000 0.00000 0.00118 0.00022 26 4YY 0.00146 0.00000 0.00000 0.00118 0.00022 27 4ZZ 0.00874 0.00000 0.00000 -0.00242 -0.00054 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00741 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00741 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00035 12 4ZZ -0.00032 0.00114 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00139 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 16 2 N 1S 0.00155 -0.00645 0.00000 0.00000 0.00000 17 2S -0.00276 0.01324 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01836 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01836 20 2PZ -0.00715 0.00882 0.00000 0.00000 0.00000 21 3S 0.00146 0.00874 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00741 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00741 24 3PZ -0.00118 0.00242 0.00000 0.00000 0.00000 25 4XX 0.00022 -0.00054 0.00000 0.00000 0.00000 26 4YY 0.00022 -0.00054 0.00000 0.00000 0.00000 27 4ZZ -0.00054 0.00063 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00139 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00139 16 17 18 19 20 16 2 N 1S 1.03859 17 2S -0.09111 0.29950 18 2PX 0.00000 0.00000 0.24227 19 2PY 0.00000 0.00000 0.00000 0.24227 20 2PZ 0.03324 -0.08342 0.00000 0.00000 0.35520 21 3S -0.11787 0.29806 0.00000 0.00000 -0.21961 22 3PX 0.00000 0.00000 0.09774 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09774 0.00000 24 3PZ 0.00867 -0.01891 0.00000 0.00000 0.08294 25 4XX -0.00547 -0.00711 0.00000 0.00000 -0.00457 26 4YY -0.00547 -0.00711 0.00000 0.00000 -0.00457 27 4ZZ -0.00808 0.00139 0.00000 0.00000 0.01626 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01836 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01836 0.00000 21 22 23 24 25 21 3S 0.36655 22 3PX 0.00000 0.03943 23 3PY 0.00000 0.00000 0.03943 24 3PZ -0.04402 0.00000 0.00000 0.02287 25 4XX -0.00409 0.00000 0.00000 -0.00103 0.00035 26 4YY -0.00409 0.00000 0.00000 -0.00103 0.00035 27 4ZZ -0.00704 0.00000 0.00000 0.00289 -0.00032 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00741 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00741 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00035 27 4ZZ -0.00032 0.00114 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00139 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 Beta Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03594 2 2S -0.08173 0.26838 3 2PX 0.00000 0.00000 0.23734 4 2PY 0.00000 0.00000 0.00000 0.23734 5 2PZ 0.00274 -0.00650 0.00000 0.00000 0.09527 6 3S -0.11348 0.27619 0.00000 0.00000 0.07710 7 3PX 0.00000 0.00000 0.09822 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09822 0.00000 9 3PZ 0.00380 -0.00947 0.00000 0.00000 0.00835 10 4XX -0.00602 -0.00415 0.00000 0.00000 0.00301 11 4YY -0.00602 -0.00415 0.00000 0.00000 0.00301 12 4ZZ -0.00489 -0.00584 0.00000 0.00000 -0.01167 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02112 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02112 0.00000 16 2 N 1S 0.00045 0.00187 0.00000 0.00000 0.06923 17 2S 0.00187 -0.01075 0.00000 0.00000 -0.15903 18 2PX 0.00000 0.00000 0.23734 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.23734 0.00000 20 2PZ -0.06923 0.15903 0.00000 0.00000 -0.01150 21 3S 0.06068 -0.15146 0.00000 0.00000 -0.15752 22 3PX 0.00000 0.00000 0.09822 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09822 0.00000 24 3PZ -0.00674 0.01319 0.00000 0.00000 -0.00628 25 4XX 0.00229 -0.00469 0.00000 0.00000 0.00254 26 4YY 0.00229 -0.00469 0.00000 0.00000 0.00254 27 4ZZ -0.00946 0.01998 0.00000 0.00000 0.00238 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02112 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02112 0.00000 6 7 8 9 10 6 3S 0.35893 7 3PX 0.00000 0.04064 8 3PY 0.00000 0.00000 0.04064 9 3PZ -0.00262 0.00000 0.00000 0.00103 10 4XX -0.00150 0.00000 0.00000 0.00039 0.00021 11 4YY -0.00150 0.00000 0.00000 0.00039 0.00021 12 4ZZ -0.01621 0.00000 0.00000 -0.00081 -0.00022 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00874 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00874 0.00000 0.00000 16 2 N 1S 0.06068 0.00000 0.00000 0.00674 0.00229 17 2S -0.15146 0.00000 0.00000 -0.01319 -0.00469 18 2PX 0.00000 0.09822 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.09822 0.00000 0.00000 20 2PZ 0.15752 0.00000 0.00000 -0.00628 -0.00254 21 3S -0.29835 0.00000 0.00000 -0.00840 -0.00269 22 3PX 0.00000 0.04064 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04064 0.00000 0.00000 24 3PZ 0.00840 0.00000 0.00000 -0.00098 -0.00037 25 4XX -0.00269 0.00000 0.00000 0.00037 0.00014 26 4YY -0.00269 0.00000 0.00000 0.00037 0.00014 27 4ZZ 0.02320 0.00000 0.00000 -0.00047 -0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00874 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00874 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00021 12 4ZZ -0.00022 0.00164 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00188 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 16 2 N 1S 0.00229 -0.00946 0.00000 0.00000 0.00000 17 2S -0.00469 0.01998 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02112 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02112 20 2PZ -0.00254 -0.00238 0.00000 0.00000 0.00000 21 3S -0.00269 0.02320 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00874 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00874 24 3PZ -0.00037 0.00047 0.00000 0.00000 0.00000 25 4XX 0.00014 -0.00020 0.00000 0.00000 0.00000 26 4YY 0.00014 -0.00020 0.00000 0.00000 0.00000 27 4ZZ -0.00020 -0.00076 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00188 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00188 16 17 18 19 20 16 2 N 1S 1.03594 17 2S -0.08173 0.26838 18 2PX 0.00000 0.00000 0.23734 19 2PY 0.00000 0.00000 0.00000 0.23734 20 2PZ -0.00274 0.00650 0.00000 0.00000 0.09527 21 3S -0.11348 0.27619 0.00000 0.00000 -0.07710 22 3PX 0.00000 0.00000 0.09822 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09822 0.00000 24 3PZ -0.00380 0.00947 0.00000 0.00000 0.00835 25 4XX -0.00602 -0.00415 0.00000 0.00000 -0.00301 26 4YY -0.00602 -0.00415 0.00000 0.00000 -0.00301 27 4ZZ -0.00489 -0.00584 0.00000 0.00000 0.01167 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02112 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02112 0.00000 21 22 23 24 25 21 3S 0.35893 22 3PX 0.00000 0.04064 23 3PY 0.00000 0.00000 0.04064 24 3PZ 0.00262 0.00000 0.00000 0.00103 25 4XX -0.00150 0.00000 0.00000 -0.00039 0.00021 26 4YY -0.00150 0.00000 0.00000 -0.00039 0.00021 27 4ZZ -0.01621 0.00000 0.00000 0.00081 -0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00874 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00874 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00021 27 4ZZ -0.00022 0.00164 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00188 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07453 2 2S -0.03841 0.56788 3 2PX 0.00000 0.00000 0.47961 4 2PY 0.00000 0.00000 0.00000 0.47961 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45048 6 3S -0.03976 0.44533 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10176 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10176 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.04740 10 4XX -0.00058 -0.00716 0.00000 0.00000 0.00000 11 4YY -0.00058 -0.00716 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00283 0.00000 0.00000 0.00000 13 4XY 0.00000 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 N 1S 0.00000 -0.00016 0.00000 0.00000 -0.00515 17 2S -0.00016 0.00020 0.00000 0.00000 0.07504 18 2PX 0.00000 0.00000 0.05750 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05750 0.00000 20 2PZ -0.00515 0.07504 0.00000 0.00000 0.08369 21 3S 0.00632 -0.09045 0.00000 0.00000 0.04415 22 3PX 0.00000 0.00000 0.04772 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04772 0.00000 24 3PZ -0.00068 0.00345 0.00000 0.00000 0.01018 25 4XX 0.00001 -0.00085 0.00000 0.00000 -0.00145 26 4YY 0.00001 -0.00085 0.00000 0.00000 -0.00145 27 4ZZ -0.00181 0.01525 0.00000 0.00000 0.00282 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01100 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01100 0.00000 6 7 8 9 10 6 3S 0.72548 7 3PX 0.00000 0.08008 8 3PY 0.00000 0.00000 0.08008 9 3PZ 0.00000 0.00000 0.00000 0.02390 10 4XX -0.00374 0.00000 0.00000 0.00000 0.00056 11 4YY -0.00374 0.00000 0.00000 0.00000 0.00019 12 4ZZ -0.01559 0.00000 0.00000 0.00000 -0.00018 13 4XY 0.00000 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 N 1S 0.00632 0.00000 0.00000 -0.00068 0.00001 17 2S -0.09045 0.00000 0.00000 0.00345 -0.00085 18 2PX 0.00000 0.04772 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04772 0.00000 0.00000 20 2PZ 0.04415 0.00000 0.00000 0.01018 -0.00145 21 3S -0.28460 0.00000 0.00000 -0.01181 -0.00039 22 3PX 0.00000 0.04993 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04993 0.00000 0.00000 24 3PZ -0.01181 0.00000 0.00000 -0.00081 -0.00076 25 4XX -0.00039 0.00000 0.00000 -0.00076 0.00006 26 4YY -0.00039 0.00000 0.00000 -0.00076 0.00002 27 4ZZ 0.01416 0.00000 0.00000 0.00122 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00362 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00362 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00056 12 4ZZ -0.00018 0.00278 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00327 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00327 16 2 N 1S 0.00001 -0.00181 0.00000 0.00000 0.00000 17 2S -0.00085 0.01525 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01100 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01100 20 2PZ -0.00145 0.00282 0.00000 0.00000 0.00000 21 3S -0.00039 0.01416 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00362 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00362 24 3PZ -0.00076 0.00122 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00019 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00019 0.00000 0.00000 0.00000 27 4ZZ -0.00019 -0.00006 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00141 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 16 17 18 19 20 16 2 N 1S 2.07453 17 2S -0.03841 0.56788 18 2PX 0.00000 0.00000 0.47961 19 2PY 0.00000 0.00000 0.00000 0.47961 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.45048 21 3S -0.03976 0.44533 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10176 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10176 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04740 25 4XX -0.00058 -0.00716 0.00000 0.00000 0.00000 26 4YY -0.00058 -0.00716 0.00000 0.00000 0.00000 27 4ZZ -0.00065 -0.00283 0.00000 0.00000 0.00000 28 4XY 0.00000 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 21 22 23 24 25 21 3S 0.72548 22 3PX 0.00000 0.08008 23 3PY 0.00000 0.00000 0.08008 24 3PZ 0.00000 0.00000 0.00000 0.02390 25 4XX -0.00374 0.00000 0.00000 0.00000 0.00056 26 4YY -0.00374 0.00000 0.00000 0.00000 0.00019 27 4ZZ -0.01559 0.00000 0.00000 0.00000 -0.00018 28 4XY 0.00000 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 26 27 28 29 30 26 4YY 0.00056 27 4ZZ -0.00018 0.00278 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00327 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00327 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99308 0.99655 0.99653 0.00002 2 2S 0.95926 0.50132 0.45794 0.04338 3 2PX 0.69759 0.35099 0.34660 0.00439 4 2PY 0.69759 0.35099 0.34660 0.00439 5 2PZ 0.70573 0.52314 0.18258 0.34056 6 3S 0.78497 0.43190 0.35307 0.07883 7 3PX 0.28311 0.14024 0.14287 -0.00263 8 3PY 0.28311 0.14024 0.14287 -0.00263 9 3PZ 0.07134 0.05377 0.01758 0.03619 10 4XX -0.01447 -0.00875 -0.00571 -0.00304 11 4YY -0.01447 -0.00875 -0.00571 -0.00304 12 4ZZ 0.01455 0.01083 0.00373 0.00710 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01930 0.00877 0.01054 -0.00177 15 4YZ 0.01930 0.00877 0.01054 -0.00177 16 2 N 1S 1.99308 0.99655 0.99653 0.00002 17 2S 0.95926 0.50132 0.45794 0.04338 18 2PX 0.69759 0.35099 0.34660 0.00439 19 2PY 0.69759 0.35099 0.34660 0.00439 20 2PZ 0.70573 0.52314 0.18258 0.34056 21 3S 0.78497 0.43190 0.35307 0.07883 22 3PX 0.28311 0.14024 0.14287 -0.00263 23 3PY 0.28311 0.14024 0.14287 -0.00263 24 3PZ 0.07134 0.05377 0.01758 0.03619 25 4XX -0.01447 -0.00875 -0.00571 -0.00304 26 4YY -0.01447 -0.00875 -0.00571 -0.00304 27 4ZZ 0.01455 0.01083 0.00373 0.00710 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01930 0.00877 0.01054 -0.00177 30 4YZ 0.01930 0.00877 0.01054 -0.00177 Condensed to atoms (all electrons): 1 2 1 N 6.123831 0.376169 2 N 0.376169 6.123831 Atomic-Atomic Spin Densities. 1 2 1 N 0.440941 0.059059 2 N 0.059059 0.440941 Mulliken charges and spin densities: 1 2 1 N 0.500000 0.500000 2 N 0.500000 0.500000 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.500000 0.500000 2 N 0.500000 0.500000 Electronic spatial extent (au): = 32.4888 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= -8.4146 YY= -8.4146 ZZ= -5.8972 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8391 YY= -0.8391 ZZ= 1.6782 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= -6.1138 YYYY= -6.1138 ZZZZ= -19.5493 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0379 XXZZ= -4.4227 YYZZ= -4.4227 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.321534507477D+01 E-N=-2.951780731586D+02 KE= 1.078228646576D+02 Symmetry AG KE= 5.132308497690D+01 Symmetry B1G KE= 1.368995340010D-34 Symmetry B2G KE= 5.087764859654D-33 Symmetry B3G KE= 5.611316270999D-33 Symmetry AU KE= 4.530862791227D-34 Symmetry B1U KE= 4.902500802019D+01 Symmetry B2U KE= 3.737385830281D+00 Symmetry B3U KE= 3.737385830281D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.951832 21.953842 2 (SGU)--O -14.950289 21.967523 3 (SGG)--O -1.570612 2.593924 4 (SGU)--O -1.021968 2.555722 5 (SGG)--O -0.907446 2.247463 6 (PIU)--O -0.885554 1.878430 7 (PIU)--O -0.885554 1.878430 8 (PIG)--V -0.457380 2.360944 9 (PIG)--V -0.457380 2.360944 10 (SGU)--V 0.058145 2.119451 11 (SGG)--V 0.238912 1.450779 12 (PIU)--V 0.251074 2.179977 13 (PIU)--V 0.251074 2.179977 14 (SGG)--V 0.270921 1.939215 15 (SGU)--V 0.327799 3.287857 16 (PIG)--V 0.393319 2.397904 17 (PIG)--V 0.393319 2.397904 18 (SGU)--V 0.875448 2.622741 19 (DLTG)--V 1.041846 2.594632 20 (DLTG)--V 1.041846 2.594632 21 (PIU)--V 1.090252 2.965073 22 (PIU)--V 1.090252 2.965073 23 (DLTU)--V 1.516964 3.088487 24 (DLTU)--V 1.516964 3.088487 25 (SGG)--V 1.956310 3.982699 26 (PIG)--V 2.140967 3.898855 27 (PIG)--V 2.140967 3.898855 28 (SGU)--V 2.333169 5.699560 29 (SGG)--V 2.853565 8.521418 30 (SGU)--V 3.148866 9.464197 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -14.939391 21.968489 2 (SGU)--O -14.938099 21.982389 3 (SGG)--O -1.542428 2.559367 4 (SGU)--O -0.930929 2.519374 5 (PIU)--O -0.871932 1.858955 6 (PIU)--O -0.871932 1.858955 7 (SGG)--V -0.727921 2.108185 8 (PIG)--V -0.433809 2.351756 9 (PIG)--V -0.433809 2.351756 10 (SGU)--V 0.077213 1.946249 11 (SGG)--V 0.256091 1.454199 12 (PIU)--V 0.257479 2.191386 13 (PIU)--V 0.257479 2.191386 14 (SGG)--V 0.309080 2.058702 15 (SGU)--V 0.396293 3.459533 16 (PIG)--V 0.402265 2.417398 17 (PIG)--V 0.402265 2.417398 18 (SGU)--V 0.882076 2.617391 19 (DLTG)--V 1.050515 2.594632 20 (DLTG)--V 1.050515 2.594632 21 (PIU)--V 1.133435 2.973140 22 (PIU)--V 1.133435 2.973140 23 (DLTU)--V 1.529483 3.088487 24 (DLTU)--V 1.529483 3.088487 25 (SGG)--V 2.004091 4.019585 26 (PIG)--V 2.183567 3.888549 27 (PIG)--V 2.183567 3.888549 28 (SGU)--V 2.394062 5.694206 29 (SGG)--V 2.878128 8.520813 30 (SGU)--V 3.182812 9.497908 Total kinetic energy from orbitals= 1.078228646576D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.25118 81.15854 28.95939 27.07158 2 N(14) 0.25118 81.15854 28.95939 27.07158 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.673095 -0.673095 1.346191 2 Atom -0.673095 -0.673095 1.346191 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6731 -25.960 -9.263 -8.659 0.9999 0.0115 0.0000 1 N(14) Bbb -0.6731 -25.960 -9.263 -8.659 -0.0115 0.9999 0.0000 Bcc 1.3462 51.920 18.526 17.319 0.0000 0.0000 1.0000 Baa -0.6731 -25.960 -9.263 -8.659 1.0000 0.0000 0.0000 2 N(14) Bbb -0.6731 -25.960 -9.263 -8.659 0.0000 1.0000 0.0000 Bcc 1.3462 51.920 18.526 17.319 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324230/Gau-21428.EIn" output file "/scratch/webmo-13362/324230/Gau-21428.EOu" message file "/scratch/webmo-13362/324230/Gau-21428.EMs" fchk file "/scratch/webmo-13362/324230/Gau-21428.EFC" mat. el file "/scratch/webmo-13362/324230/Gau-21428.EUF" Writing Wrt12E file "/scratch/webmo-13362/324230/Gau-21428.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 465 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 BETA 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 BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA 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 BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 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 Spin ----------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 0.00000 2 N 1 s Val( 2s) 1.50484 0.12457 3 N 1 s Ryd( 3s) 0.00872 0.00637 4 N 1 s Ryd( 4s) 0.00005 0.00001 5 N 1 px Val( 2p) 0.99509 0.00065 6 N 1 px Ryd( 3p) 0.00006 0.00004 7 N 1 py Val( 2p) 0.99509 0.00065 8 N 1 py Ryd( 3p) 0.00006 0.00004 9 N 1 pz Val( 2p) 0.97362 0.36911 10 N 1 pz Ryd( 3p) 0.00975 -0.00099 11 N 1 dxy Ryd( 3d) 0.00000 0.00000 12 N 1 dxz Ryd( 3d) 0.00484 -0.00069 13 N 1 dyz Ryd( 3d) 0.00484 -0.00069 14 N 1 dx2y2 Ryd( 3d) 0.00000 0.00000 15 N 1 dz2 Ryd( 3d) 0.00302 0.00094 16 N 2 s Cor( 1s) 2.00000 0.00000 17 N 2 s Val( 2s) 1.50484 0.12457 18 N 2 s Ryd( 3s) 0.00872 0.00637 19 N 2 s Ryd( 4s) 0.00005 0.00001 20 N 2 px Val( 2p) 0.99509 0.00065 21 N 2 px Ryd( 3p) 0.00006 0.00004 22 N 2 py Val( 2p) 0.99509 0.00065 23 N 2 py Ryd( 3p) 0.00006 0.00004 24 N 2 pz Val( 2p) 0.97362 0.36911 25 N 2 pz Ryd( 3p) 0.00975 -0.00099 26 N 2 dxy Ryd( 3d) 0.00000 0.00000 27 N 2 dxz Ryd( 3d) 0.00484 -0.00069 28 N 2 dyz Ryd( 3d) 0.00484 -0.00069 29 N 2 dx2y2 Ryd( 3d) 0.00000 0.00000 30 N 2 dz2 Ryd( 3d) 0.00302 0.00094 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- N 1 0.50000 2.00000 4.46864 0.03136 6.50000 0.50000 N 2 0.50000 2.00000 4.46864 0.03136 6.50000 0.50000 =============================================================================== * Total * 1.00000 4.00000 8.93728 0.06272 13.00000 1.00000 Natural Population --------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 8.93728 ( 99.3031% of 9) Natural Minimal Basis 12.93728 ( 99.5175% of 13) Natural Rydberg Basis 0.06272 ( 0.4825% of 13) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.50)2p( 2.96)3s( 0.01)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.50)2p( 2.96)3s( 0.01)3p( 0.01)3d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.00000 -14.95100 2 N 1 s Val( 2s) 0.81470 -0.96275 3 N 1 s Ryd( 3s) 0.00755 0.58663 4 N 1 s Ryd( 4s) 0.00003 2.96059 5 N 1 px Val( 2p) 0.49787 -0.65565 6 N 1 px Ryd( 3p) 0.00005 0.31949 7 N 1 py Val( 2p) 0.49787 -0.65565 8 N 1 py Ryd( 3p) 0.00005 0.31949 9 N 1 pz Val( 2p) 0.67136 -0.63258 10 N 1 pz Ryd( 3p) 0.00438 0.27854 11 N 1 dxy Ryd( 3d) 0.00000 1.27940 12 N 1 dxz Ryd( 3d) 0.00208 1.60249 13 N 1 dyz Ryd( 3d) 0.00208 1.60249 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.27940 15 N 1 dz2 Ryd( 3d) 0.00198 2.05107 16 N 2 s Cor( 1s) 1.00000 -14.95100 17 N 2 s Val( 2s) 0.81470 -0.96275 18 N 2 s Ryd( 3s) 0.00755 0.58663 19 N 2 s Ryd( 4s) 0.00003 2.96059 20 N 2 px Val( 2p) 0.49787 -0.65565 21 N 2 px Ryd( 3p) 0.00005 0.31949 22 N 2 py Val( 2p) 0.49787 -0.65565 23 N 2 py Ryd( 3p) 0.00005 0.31949 24 N 2 pz Val( 2p) 0.67136 -0.63258 25 N 2 pz Ryd( 3p) 0.00438 0.27854 26 N 2 dxy Ryd( 3d) 0.00000 1.27940 27 N 2 dxz Ryd( 3d) 0.00208 1.60249 28 N 2 dyz Ryd( 3d) 0.00208 1.60249 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.27940 30 N 2 dz2 Ryd( 3d) 0.00198 2.05107 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.00000 1.00000 2.48181 0.01819 3.50000 N 2 0.00000 1.00000 2.48181 0.01819 3.50000 ==================================================================== * Total * 0.00000 2.00000 4.96361 0.03639 7.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 4.96361 ( 99.2722% of 5) Natural Minimal Basis 6.96361 ( 99.4802% of 7) Natural Rydberg Basis 0.03639 ( 0.5198% of 7) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 0.81)2p( 1.67)3s( 0.01)3d( 0.01) N 2 [core]2s( 0.81)2p( 1.67)3s( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 6.99042 0.00958 2 3 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 4.99042 ( 99.808% of 5) ================== ============================= Total Lewis 6.99042 ( 99.863% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00958 ( 0.137% of 7) ================== ============================= Total non-Lewis 0.00958 ( 0.137% of 7) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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. (1.00000) 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 3. (0.99521) LP ( 1) N 1 s( 64.03%)p 0.56( 35.95%)d 0.00( 0.02%) 0.0000 0.7989 0.0456 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5993 -0.0184 0.0000 0.0000 0.0000 0.0000 -0.0126 4. (0.99521) LP ( 1) N 2 s( 64.03%)p 0.56( 35.95%)d 0.00( 0.02%) 0.0000 0.7989 0.0456 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.5993 0.0184 0.0000 0.0000 0.0000 0.0000 -0.0126 5. (1.00000) BD ( 1) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 36.65%)p 1.72( 63.00%)d 0.01( 0.35%) 0.0000 0.5991 -0.0866 0.0018 0.0000 0.0000 0.0000 0.0000 -0.7923 -0.0473 0.0000 0.0000 0.0000 0.0000 0.0593 ( 50.00%) 0.7071* N 2 s( 36.65%)p 1.72( 63.00%)d 0.01( 0.35%) 0.0000 0.5991 -0.0866 0.0018 0.0000 0.0000 0.0000 0.0000 0.7923 0.0473 0.0000 0.0000 0.0000 0.0000 0.0593 6. (1.00000) BD ( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0645 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0645 0.0000 0.0000 0.0000 7. (1.00000) BD ( 3) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0101 0.0000 0.0000 0.0000 0.0000 -0.0645 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0101 0.0000 0.0000 0.0000 0.0000 0.0645 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 36.65%)p 1.72( 63.00%)d 0.01( 0.35%) ( 50.00%) -0.7071* N 2 s( 36.65%)p 1.72( 63.00%)d 0.01( 0.35%) 9. (0.00000) BD*( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 10. (0.00000) BD*( 3) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 11. (0.00479) RY ( 1) N 1 s( 36.98%)p 1.67( 61.81%)d 0.03( 1.20%) 0.0000 0.0461 0.6011 0.0796 0.0000 0.0000 0.0000 0.0000 -0.0856 0.7816 0.0000 0.0000 0.0000 0.0000 -0.1097 12. (0.00000) RY ( 2) N 1 s( 91.72%)p 0.01( 1.24%)d 0.08( 7.04%) 13. (0.00000) RY ( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY ( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY ( 5) N 1 s( 43.37%)p 0.71( 30.60%)d 0.60( 26.03%) 16. (0.00000) RY ( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 18. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 19. (0.00000) RY ( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY (10) N 1 s( 27.24%)p 0.27( 7.40%)d 2.40( 65.36%) 21. (0.00479) RY ( 1) N 2 s( 36.98%)p 1.67( 61.81%)d 0.03( 1.20%) 0.0000 0.0461 0.6011 0.0796 0.0000 0.0000 0.0000 0.0000 0.0856 -0.7816 0.0000 0.0000 0.0000 0.0000 -0.1097 22. (0.00000) RY ( 2) N 2 s( 91.72%)p 0.01( 1.24%)d 0.08( 7.04%) 23. (0.00000) RY ( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY ( 5) N 2 s( 43.37%)p 0.71( 30.60%)d 0.60( 26.03%) 26. (0.00000) RY ( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 28. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 29. (0.00000) RY ( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (10) N 2 s( 27.24%)p 0.27( 7.40%)d 2.40( 65.36%) 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 91.2 180.0 88.8 88.8 180.0 88.8 7. BD ( 3) N 1- N 2 180.0 0.0 91.2 90.0 88.8 88.8 90.0 88.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 21. RY ( 1) N 2 4.13 1.35 0.094 4. LP ( 1) N 2 11. RY ( 1) N 1 4.13 1.35 0.094 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (N2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.00000 -14.95100 2. CR ( 1) N 2 1.00000 -14.95100 3. LP ( 1) N 1 0.99521 -0.99856 21(v) 4. LP ( 1) N 2 0.99521 -0.99856 11(v) 5. BD ( 1) N 1- N 2 1.00000 -1.48991 6. BD ( 2) N 1- N 2 1.00000 -0.88555 7. BD ( 3) N 1- N 2 1.00000 -0.88555 ------ non-Lewis ---------------------------------- 8. BD*( 1) N 1- N 2 0.00000 0.36093 9. BD*( 2) N 1- N 2 0.00000 -0.41232 10. BD*( 3) N 1- N 2 0.00000 -0.41232 11. RY ( 1) N 1 0.00479 0.35575 12. RY ( 2) N 1 0.00000 2.65954 13. RY ( 3) N 1 0.00000 0.31815 14. RY ( 4) N 1 0.00000 0.31815 15. RY ( 5) N 1 0.00000 1.05746 16. RY ( 6) N 1 0.00000 1.27940 17. RY ( 7) N 1 0.00000 1.59713 18. RY ( 8) N 1 0.00000 1.59713 19. RY ( 9) N 1 0.00000 1.27940 20. RY (10) N 1 0.00000 1.77180 21. RY ( 1) N 2 0.00479 0.35575 22. RY ( 2) N 2 0.00000 2.65954 23. RY ( 3) N 2 0.00000 0.31815 24. RY ( 4) N 2 0.00000 0.31815 25. RY ( 5) N 2 0.00000 1.05746 26. RY ( 6) N 2 0.00000 1.27940 27. RY ( 7) N 2 0.00000 1.59713 28. RY ( 8) N 2 0.00000 1.59713 29. RY ( 9) N 2 0.00000 1.27940 30. RY (10) N 2 0.00000 1.77180 ------------------------------- Total Lewis 6.99042 ( 99.8632%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00958 ( 0.1368%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 0.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 595014 words of 99985226 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 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00958, 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 0.00958 0.00175 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 0.5000 1.5000 c --- 1.5000 i --- 0.0000 2. N t 1.5000 0.5000 c 1.5000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 1.5000 1.5000 0.0000 2. N 1.5000 1.5000 0.0000 $NRTSTRA STR ! Wgt =100.00% LONE 1 1 2 1 END BOND T 1 2 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.00000 -14.93870 2 N 1 s Val( 2s) 0.69013 -0.91467 3 N 1 s Ryd( 3s) 0.00118 0.59954 4 N 1 s Ryd( 4s) 0.00002 2.98707 5 N 1 px Val( 2p) 0.49722 -0.63570 6 N 1 px Ryd( 3p) 0.00001 0.32720 7 N 1 py Val( 2p) 0.49722 -0.63570 8 N 1 py Ryd( 3p) 0.00001 0.32720 9 N 1 pz Val( 2p) 0.30226 -0.50569 10 N 1 pz Ryd( 3p) 0.00537 0.31189 11 N 1 dxy Ryd( 3d) 0.00000 1.29000 12 N 1 dxz Ryd( 3d) 0.00277 1.64401 13 N 1 dyz Ryd( 3d) 0.00277 1.64401 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.29000 15 N 1 dz2 Ryd( 3d) 0.00104 2.11110 16 N 2 s Cor( 1s) 1.00000 -14.93870 17 N 2 s Val( 2s) 0.69013 -0.91467 18 N 2 s Ryd( 3s) 0.00118 0.59954 19 N 2 s Ryd( 4s) 0.00002 2.98707 20 N 2 px Val( 2p) 0.49722 -0.63570 21 N 2 px Ryd( 3p) 0.00001 0.32720 22 N 2 py Val( 2p) 0.49722 -0.63570 23 N 2 py Ryd( 3p) 0.00001 0.32720 24 N 2 pz Val( 2p) 0.30226 -0.50569 25 N 2 pz Ryd( 3p) 0.00537 0.31189 26 N 2 dxy Ryd( 3d) 0.00000 1.29000 27 N 2 dxz Ryd( 3d) 0.00277 1.64401 28 N 2 dyz Ryd( 3d) 0.00277 1.64401 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.29000 30 N 2 dz2 Ryd( 3d) 0.00104 2.11110 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.50000 1.00000 1.98684 0.01317 3.00000 N 2 0.50000 1.00000 1.98684 0.01317 3.00000 ==================================================================== * Total * 1.00000 2.00000 3.97367 0.02633 6.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 3.97367 ( 99.3418% of 4) Natural Minimal Basis 5.97367 ( 99.5611% of 6) Natural Rydberg Basis 0.02633 ( 0.4389% of 6) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 0.69)2p( 1.30)3p( 0.01)3d( 0.01) N 2 [core]2s( 0.69)2p( 1.30)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 5.94561 0.05439 2 4 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 3.94561 ( 98.640% of 4) ================== ============================= Total Lewis 5.94561 ( 99.093% of 6) ----------------------------------------------------- Valence non-Lewis 0.05439 ( 0.907% of 6) Rydberg non-Lewis 0.00000 ( 0.000% of 6) ================== ============================= Total non-Lewis 0.05439 ( 0.907% of 6) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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. (1.00000) 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 3. (0.97280) BD ( 1) N 1- N 2 ( 61.25%) 0.7827* N 1 s( 79.19%)p 0.26( 20.68%)d 0.00( 0.13%) 0.0000 0.8890 -0.0403 0.0034 0.0000 0.0000 0.0000 0.0000 -0.4536 -0.0327 0.0000 0.0000 0.0000 0.0000 0.0360 ( 38.75%) 0.6225* N 2 s( 25.00%)p 2.99( 74.70%)d 0.01( 0.30%) 0.0000 0.4966 -0.0580 0.0070 0.0000 0.0000 0.0000 0.0000 0.8639 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0544 4. (1.00000) BD ( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.9972 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0744 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.9972 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0744 0.0000 0.0000 0.0000 5. (1.00000) BD ( 3) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 0.0047 0.0000 0.0000 0.0000 0.0000 -0.0744 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 0.0047 0.0000 0.0000 0.0000 0.0000 0.0744 0.0000 0.0000 6. (0.97280) BD ( 4) N 1- N 2 ( 38.75%) 0.6225* N 1 s( 20.60%)p 3.85( 79.20%)d 0.01( 0.20%) 0.0000 -0.4516 -0.0443 0.0075 0.0000 0.0000 0.0000 0.0000 -0.8847 0.0969 0.0000 0.0000 0.0000 0.0000 0.0444 ( 61.25%) 0.7827* N 2 s( 74.79%)p 0.34( 25.18%)d 0.00( 0.03%) 0.0000 0.8647 0.0150 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.4919 0.0990 0.0000 0.0000 0.0000 0.0000 -0.0174 ---------------- non-Lewis ---------------------------------------------------- 7. (0.02720) BD*( 1) N 1- N 2 ( 38.75%) 0.6225* N 1 s( 79.19%)p 0.26( 20.68%)d 0.00( 0.13%) 0.0000 0.8890 -0.0403 0.0034 0.0000 0.0000 0.0000 0.0000 -0.4536 -0.0327 0.0000 0.0000 0.0000 0.0000 0.0360 ( 61.25%) -0.7827* N 2 s( 25.00%)p 2.99( 74.70%)d 0.01( 0.30%) 0.0000 0.4966 -0.0580 0.0070 0.0000 0.0000 0.0000 0.0000 0.8639 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0544 8. (0.00000) BD*( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 9. (0.00000) BD*( 3) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 10. (0.02720) BD*( 4) N 1- N 2 ( 61.25%) 0.7827* N 1 s( 20.60%)p 3.85( 79.20%)d 0.01( 0.20%) 0.0000 0.4516 0.0443 -0.0075 0.0000 0.0000 0.0000 0.0000 0.8847 -0.0969 0.0000 0.0000 0.0000 0.0000 -0.0444 ( 38.75%) -0.6225* N 2 s( 74.79%)p 0.34( 25.18%)d 0.00( 0.03%) 0.0000 -0.8647 -0.0150 0.0044 0.0000 0.0000 0.0000 0.0000 0.4919 -0.0990 0.0000 0.0000 0.0000 0.0000 0.0174 11. (0.00000) RY ( 1) N 1 s( 71.34%)p 0.39( 27.56%)d 0.02( 1.10%) 12. (0.00000) RY ( 2) N 1 s( 96.28%)p 0.01( 0.71%)d 0.03( 3.01%) 13. (0.00000) RY ( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY ( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY ( 5) N 1 s( 27.26%)p 2.06( 56.27%)d 0.60( 16.47%) 16. (0.00000) RY ( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 18. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 19. (0.00000) RY ( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY (10) N 1 s( 5.33%)p 2.92( 15.57%)d14.83( 79.09%) 21. (0.00000) RY ( 1) N 2 s( 83.52%)p 0.14( 11.91%)d 0.05( 4.58%) 22. (0.00000) RY ( 2) N 2 s( 83.40%)p 0.20( 16.27%)d 0.00( 0.33%) 23. (0.00000) RY ( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY ( 5) N 2 s( 27.26%)p 2.06( 56.27%)d 0.60( 16.47%) 26. (0.00000) RY ( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 28. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 29. (0.00000) RY ( 9) N 2 s( 0.70%)p 0.14( 0.10%)d99.99( 99.20%) 30. (0.00000) RY (10) N 2 s( 5.33%)p 2.92( 15.57%)d14.83( 79.09%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. BD ( 2) N 1- N 2 180.0 0.0 91.4 180.0 88.6 88.6 180.0 88.6 5. BD ( 3) N 1- N 2 180.0 0.0 91.4 90.0 88.6 88.6 270.0 88.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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. BD ( 1) N 1- N 2 7. BD*( 1) N 1- N 2 2.30 1.69 0.079 3. BD ( 1) N 1- N 2 10. BD*( 4) N 1- N 2 15.54 0.84 0.144 6. BD ( 4) N 1- N 2 7. BD*( 1) N 1- N 2 21.96 1.18 0.203 6. BD ( 4) N 1- N 2 10. BD*( 4) N 1- N 2 11.81 0.33 0.079 6. BD ( 4) N 1- N 2 11. RY ( 1) N 1 0.34 2.09 0.034 6. BD ( 4) N 1- N 2 21. RY ( 1) N 2 0.45 1.44 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (N2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.00000 -14.93870 2. CR ( 1) N 2 1.00000 -14.93870 3. BD ( 1) N 1- N 2 0.97280 -1.46193 10(g),7(g) 4. BD ( 2) N 1- N 2 1.00000 -0.87193 5. BD ( 3) N 1- N 2 1.00000 -0.87193 6. BD ( 4) N 1- N 2 0.97280 -0.95339 7(g),10(g),21(g),11(g) ------ non-Lewis ---------------------------------- 7. BD*( 1) N 1- N 2 0.02720 0.22935 8. BD*( 2) N 1- N 2 0.00000 -0.38997 9. BD*( 3) N 1- N 2 0.00000 -0.38997 10. BD*( 4) N 1- N 2 0.02720 -0.62449 11. RY ( 1) N 1 0.00000 1.13863 12. RY ( 2) N 1 0.00000 1.89731 13. RY ( 3) N 1 0.00000 0.32655 14. RY ( 4) N 1 0.00000 0.32655 15. RY ( 5) N 1 0.00000 1.08712 16. RY ( 6) N 1 0.00000 1.29000 17. RY ( 7) N 1 0.00000 1.63990 18. RY ( 8) N 1 0.00000 1.63990 19. RY ( 9) N 1 0.00000 1.29000 20. RY (10) N 1 0.00000 1.87140 21. RY ( 1) N 2 0.00000 0.48484 22. RY ( 2) N 2 0.00000 2.55783 23. RY ( 3) N 2 0.00000 0.32655 24. RY ( 4) N 2 0.00000 0.32655 25. RY ( 5) N 2 0.00000 1.08712 26. RY ( 6) N 2 0.00000 1.29000 27. RY ( 7) N 2 0.00000 1.63990 28. RY ( 8) N 2 0.00000 1.63990 29. RY ( 9) N 2 0.00000 1.28327 30. RY (10) N 2 0.00000 1.87140 ------------------------------- Total Lewis 5.94561 ( 99.0935%) Valence non-Lewis 0.05439 ( 0.9065%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE ALPHA LONE 1 1 2 1 END BOND T 1 2 END END BETA BOND Q 1 2 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 595014 words of 99985226 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 21 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.05439, 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 0.05439 0.00993 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. N 0 4 2. N 4 0 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 0.0000 2.0000 c --- 1.7749 i --- 0.2251 2. N t 2.0000 0.0000 c 1.7749 --- i 0.2251 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 2.0000 1.7749 0.2251 2. N 2.0000 1.7749 0.2251 Natural Bond Order (total): Atom 1 2 ---- ------ ------ 1. N 0.5000 3.5000 2. N 3.5000 0.5000 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.5000 3.2749 0.2251 2. N 3.5000 3.2749 0.2251 $NRTSTRB STR ! Wgt =100.00% BOND Q 1 2 END END $END Maximum scratch memory used by NBO was 886116 words (6.76 MB) Maximum scratch memory used by G09NBO was 14662 words (0.11 MB) Read Unf file /scratch/webmo-13362/324230/Gau-21428.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title [N2]- NAtoms= 2 NBasis= 30 NBsUse= 30 ICharg= 1 Multip= 2 NE= 13 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= -108.946399913 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-31G(d)\N2(1+,2)\ZDANOVSKAIA\23-Jan-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\[N2]-\\1,2\N\N,1,1.11692\\Version=EM64L-G09RevD.01\State=2-SGG\HF= -108.9463999\S2=0.753613\S2-1=0.\S2A=0.750003\RMSD=2.904e-09\Dipole=0. ,0.,0.\Quadrupole=-0.6238629,-0.6238629,1.2477257,0.,0.,0.\PG=D*H [C*( N1.N1)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 19:48:07 2019.