Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5136. 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: EM64W-G09RevD.01 13-Apr-2013 24-Feb-2017 ****************************************** %chk=H:\1styearlab\nb1516_n2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 2.45932 0.35484 0. N 1.02932 0.35484 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.459323 0.354839 0.000000 2 7 0 1.029323 0.354839 0.000000 --------------------------------------------------------------------- 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 0.715000 2 7 0 0.000000 0.000000 -0.715000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2981328 35.2981328 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 beta electrons nuclear repulsion energy 18.1326456090 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= 1.98D-02 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=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) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (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=995001. 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) = -109.375985868 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0172 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.50321 -14.50298 -0.95433 -0.63228 -0.40991 Alpha occ. eigenvalues -- -0.38424 -0.38424 Alpha virt. eigenvalues -- -0.13647 -0.13647 0.15118 0.60617 0.62232 Alpha virt. eigenvalues -- 0.63350 0.63350 0.69444 0.72073 0.72073 Alpha virt. eigenvalues -- 1.05943 1.40298 1.40298 1.55812 1.55812 Alpha virt. eigenvalues -- 1.78531 1.78531 1.95108 2.25840 2.25840 Alpha virt. eigenvalues -- 2.64413 3.18105 3.49768 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.50321 -14.50298 -0.95433 -0.63228 -0.40991 1 1 N 1S 0.70217 0.70218 -0.15106 -0.16346 -0.05575 2 2S 0.02387 0.02351 0.34435 0.37816 0.10569 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 -0.00085 -0.00055 -0.15816 0.13094 0.46725 6 3S 0.00180 0.00235 0.26671 0.49848 0.26803 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 0.00031 -0.00001 -0.04164 0.02826 0.23201 10 4XX -0.00543 -0.00552 -0.00975 -0.00473 0.00049 11 4YY -0.00543 -0.00552 -0.00975 -0.00473 0.00049 12 4ZZ -0.00547 -0.00531 0.01946 -0.02333 -0.03034 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 0.70217 -0.70218 -0.15106 0.16346 -0.05575 17 2S 0.02387 -0.02351 0.34435 -0.37816 0.10569 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 0.00085 -0.00055 0.15816 0.13094 -0.46725 21 3S 0.00180 -0.00235 0.26671 -0.49848 0.26803 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 -0.00031 -0.00001 0.04164 0.02826 -0.23201 25 4XX -0.00543 0.00552 -0.00975 0.00473 0.00049 26 4YY -0.00543 0.00552 -0.00975 0.00473 0.00049 27 4ZZ -0.00547 0.00531 0.01946 0.02333 -0.03034 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 -- -0.38424 -0.38424 -0.13647 -0.13647 0.15118 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.08947 2 2S 0.00000 0.00000 0.00000 0.00000 0.21772 3 2PX 0.00000 0.44663 0.00000 0.50914 0.00000 4 2PY 0.44663 0.00000 0.50914 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.50586 6 3S 0.00000 0.00000 0.00000 0.00000 0.96081 7 3PX 0.00000 0.28330 0.00000 0.41383 0.00000 8 3PY 0.28330 0.00000 0.41383 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.94927 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00614 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00614 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02709 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02800 0.00000 0.00921 0.00000 15 4YZ -0.02800 0.00000 0.00921 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.08947 17 2S 0.00000 0.00000 0.00000 0.00000 -0.21772 18 2PX 0.00000 0.44663 0.00000 -0.50914 0.00000 19 2PY 0.44663 0.00000 -0.50914 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.50586 21 3S 0.00000 0.00000 0.00000 0.00000 -0.96081 22 3PX 0.00000 0.28330 0.00000 -0.41383 0.00000 23 3PY 0.28330 0.00000 -0.41383 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.94927 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00614 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00614 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02709 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02800 0.00000 0.00921 0.00000 30 4YZ 0.02800 0.00000 0.00921 0.00000 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.60617 0.62232 0.63350 0.63350 0.69444 1 1 N 1S 0.01712 0.00710 0.00000 0.00000 0.02343 2 2S -0.20190 -0.83821 0.00000 0.00000 0.23306 3 2PX 0.00000 0.00000 0.00000 0.69218 0.00000 4 2PY 0.00000 0.00000 0.69218 0.00000 0.00000 5 2PZ -0.62606 -0.20221 0.00000 0.00000 -0.57169 6 3S -0.61470 1.12663 0.00000 0.00000 -0.11027 7 3PX 0.00000 0.00000 0.00000 -0.63918 0.00000 8 3PY 0.00000 0.00000 -0.63918 0.00000 0.00000 9 3PZ 1.33013 0.19609 0.00000 0.00000 0.78816 10 4XX -0.02425 -0.15202 0.00000 0.00000 -0.01031 11 4YY -0.02425 -0.15202 0.00000 0.00000 -0.01031 12 4ZZ -0.16080 -0.22271 0.00000 0.00000 0.20355 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.03764 0.00000 15 4YZ 0.00000 0.00000 -0.03764 0.00000 0.00000 16 2 N 1S -0.01712 0.00710 0.00000 0.00000 0.02343 17 2S 0.20190 -0.83821 0.00000 0.00000 0.23306 18 2PX 0.00000 0.00000 0.00000 0.69218 0.00000 19 2PY 0.00000 0.00000 0.69218 0.00000 0.00000 20 2PZ -0.62606 0.20221 0.00000 0.00000 0.57169 21 3S 0.61470 1.12663 0.00000 0.00000 -0.11027 22 3PX 0.00000 0.00000 0.00000 -0.63918 0.00000 23 3PY 0.00000 0.00000 -0.63918 0.00000 0.00000 24 3PZ 1.33013 -0.19609 0.00000 0.00000 -0.78816 25 4XX 0.02425 -0.15202 0.00000 0.00000 -0.01031 26 4YY 0.02425 -0.15202 0.00000 0.00000 -0.01031 27 4ZZ 0.16080 -0.22271 0.00000 0.00000 0.20355 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.03764 0.00000 30 4YZ 0.00000 0.00000 0.03764 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.72073 0.72073 1.05943 1.40298 1.40298 1 1 N 1S 0.00000 0.00000 -0.04699 0.00000 0.00000 2 2S 0.00000 0.00000 -1.13851 0.00000 0.00000 3 2PX -0.66639 0.00000 0.00000 0.08439 0.00000 4 2PY 0.00000 -0.66639 0.00000 0.00000 0.08439 5 2PZ 0.00000 0.00000 0.17658 0.00000 0.00000 6 3S 0.00000 0.00000 3.74357 0.00000 0.00000 7 3PX 1.03560 0.00000 0.00000 0.04139 0.00000 8 3PY 0.00000 1.03560 0.00000 0.00000 0.04139 9 3PZ 0.00000 0.00000 -1.90446 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.17607 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.17607 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.18439 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01525 0.00000 0.00000 0.63373 0.00000 15 4YZ 0.00000 0.01525 0.00000 0.00000 0.63373 16 2 N 1S 0.00000 0.00000 0.04699 0.00000 0.00000 17 2S 0.00000 0.00000 1.13851 0.00000 0.00000 18 2PX 0.66639 0.00000 0.00000 0.08439 0.00000 19 2PY 0.00000 0.66639 0.00000 0.00000 0.08439 20 2PZ 0.00000 0.00000 0.17658 0.00000 0.00000 21 3S 0.00000 0.00000 -3.74357 0.00000 0.00000 22 3PX -1.03560 0.00000 0.00000 0.04139 0.00000 23 3PY 0.00000 -1.03560 0.00000 0.00000 0.04139 24 3PZ 0.00000 0.00000 -1.90446 0.00000 0.00000 25 4XX 0.00000 0.00000 0.17607 0.00000 0.00000 26 4YY 0.00000 0.00000 0.17607 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.18439 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01525 0.00000 0.00000 -0.63373 0.00000 30 4YZ 0.00000 0.01525 0.00000 0.00000 -0.63373 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.55812 1.55812 1.78531 1.78531 1.95108 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00105 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36486 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 0.00000 0.00000 0.00000 0.00000 0.37181 6 3S 0.00000 0.00000 0.00000 0.00000 0.23698 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 0.00000 0.00000 0.00000 0.00000 -0.32612 10 4XX 0.59651 0.00000 0.62957 0.00000 -0.38212 11 4YY -0.59651 0.00000 -0.62957 0.00000 -0.38212 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.60019 13 4XY 0.00000 0.68879 0.00000 0.72696 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 0.00000 0.00000 0.00000 0.00105 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36486 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 0.00000 0.00000 0.00000 0.00000 -0.37181 21 3S 0.00000 0.00000 0.00000 0.00000 0.23698 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 0.00000 0.00000 0.00000 0.00000 0.32612 25 4XX 0.59651 0.00000 -0.62957 0.00000 -0.38212 26 4YY -0.59651 0.00000 0.62957 0.00000 -0.38212 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.60019 28 4XY 0.00000 0.68879 0.00000 -0.72696 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.25840 2.25840 2.64413 3.18105 3.49768 1 1 N 1S 0.00000 0.00000 -0.08781 -0.28667 -0.30513 2 2S 0.00000 0.00000 -0.31098 1.04378 0.89218 3 2PX 0.00000 0.02253 0.00000 0.00000 0.00000 4 2PY 0.02253 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.30448 -0.01759 0.19731 6 3S 0.00000 0.00000 2.52071 0.93962 2.10541 7 3PX 0.00000 -0.31719 0.00000 0.00000 0.00000 8 3PY -0.31719 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.57207 -0.05839 -0.51376 10 4XX 0.00000 0.00000 -0.60179 -0.96424 -0.98758 11 4YY 0.00000 0.00000 -0.60179 -0.96424 -0.98758 12 4ZZ 0.00000 0.00000 1.04751 -0.79266 -1.20485 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.85726 0.00000 0.00000 0.00000 15 4YZ 0.85726 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.08781 -0.28667 0.30513 17 2S 0.00000 0.00000 0.31098 1.04378 -0.89218 18 2PX 0.00000 -0.02253 0.00000 0.00000 0.00000 19 2PY -0.02253 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.30448 0.01759 0.19731 21 3S 0.00000 0.00000 -2.52071 0.93962 -2.10541 22 3PX 0.00000 0.31719 0.00000 0.00000 0.00000 23 3PY 0.31719 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.57207 0.05839 -0.51376 25 4XX 0.00000 0.00000 0.60179 -0.96424 0.98758 26 4YY 0.00000 0.00000 0.60179 -0.96424 0.98758 27 4ZZ 0.00000 0.00000 -1.04751 -0.79266 1.20485 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.85726 0.00000 0.00000 0.00000 30 4YZ 0.85726 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07749 2 2S -0.17291 0.54775 3 2PX 0.00000 0.00000 0.39896 4 2PY 0.00000 0.00000 0.00000 0.39896 5 2PZ -0.04909 0.08881 0.00000 0.00000 0.52096 6 3S -0.26759 0.61754 0.00000 0.00000 0.29664 7 3PX 0.00000 0.00000 0.25307 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25307 0.00000 9 3PZ -0.02211 0.04176 0.00000 0.00000 0.23738 10 4XX -0.01094 -0.01070 0.00000 0.00000 0.00231 11 4YY -0.01094 -0.01070 0.00000 0.00000 0.00231 12 4ZZ -0.01000 -0.01117 0.00000 0.00000 -0.04061 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02501 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02501 0.00000 16 2 N 1S -0.00160 0.00831 0.00000 0.00000 0.03807 17 2S 0.00831 -0.02648 0.00000 0.00000 -0.10920 18 2PX 0.00000 0.00000 0.39896 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.39896 0.00000 20 2PZ -0.03807 0.10920 0.00000 0.00000 -0.45238 21 3S 0.05172 -0.13670 0.00000 0.00000 0.03557 22 3PX 0.00000 0.00000 0.25307 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25307 0.00000 24 3PZ 0.00361 0.00100 0.00000 0.00000 -0.22258 25 4XX 0.00148 -0.00303 0.00000 0.00000 0.00478 26 4YY 0.00148 -0.00303 0.00000 0.00000 0.00478 27 4ZZ -0.01035 0.02462 0.00000 0.00000 -0.02840 28 4XY 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0.00000 0.00130 0.00014 26 4YY -0.00022 0.00000 0.00000 0.00130 0.00014 27 4ZZ 0.01738 0.00000 0.00000 -0.01438 -0.00063 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01586 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01586 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00007 0.00380 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00157 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 16 2 N 1S 0.00148 -0.01035 0.00000 0.00000 0.00000 17 2S -0.00303 0.02462 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02501 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02501 20 2PZ -0.00478 0.02840 0.00000 0.00000 0.00000 21 3S -0.00022 0.01738 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01586 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01586 24 3PZ -0.00130 0.01438 0.00000 0.00000 0.00000 25 4XX 0.00014 -0.00063 0.00000 0.00000 0.00000 26 4YY 0.00014 -0.00063 0.00000 0.00000 0.00000 27 4ZZ -0.00063 0.00151 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 -0.00157 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00157 16 17 18 19 20 16 2 N 1S 2.07749 17 2S -0.17291 0.54775 18 2PX 0.00000 0.00000 0.39896 19 2PY 0.00000 0.00000 0.00000 0.39896 20 2PZ 0.04909 -0.08881 0.00000 0.00000 0.52096 21 3S -0.26759 0.61754 0.00000 0.00000 -0.29664 22 3PX 0.00000 0.00000 0.25307 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25307 0.00000 24 3PZ 0.02211 -0.04176 0.00000 0.00000 0.23738 25 4XX -0.01094 -0.01070 0.00000 0.00000 -0.00231 26 4YY -0.01094 -0.01070 0.00000 0.00000 -0.00231 27 4ZZ -0.01000 -0.01117 0.00000 0.00000 0.04061 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02501 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02501 0.00000 21 22 23 24 25 21 3S 0.78292 22 3PX 0.00000 0.16052 23 3PY 0.00000 0.00000 0.16052 24 3PZ -0.13034 0.00000 0.00000 0.11272 25 4XX -0.00970 0.00000 0.00000 -0.00077 0.00036 26 4YY -0.00970 0.00000 0.00000 -0.00077 0.00036 27 4ZZ -0.02919 0.00000 0.00000 0.01702 -0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01586 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01586 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00007 0.00380 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00157 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07749 2 2S -0.03842 0.54775 3 2PX 0.00000 0.00000 0.39896 4 2PY 0.00000 0.00000 0.00000 0.39896 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52096 6 3S -0.04599 0.47891 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13142 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13142 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12327 10 4XX -0.00055 -0.00681 0.00000 0.00000 0.00000 11 4YY -0.00055 -0.00681 0.00000 0.00000 0.00000 12 4ZZ -0.00050 -0.00711 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 0.00003 0.00000 0.00000 -0.00032 17 2S 0.00003 -0.00197 0.00000 0.00000 0.01335 18 2PX 0.00000 0.00000 0.01458 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01458 0.00000 20 2PZ -0.00032 0.01335 0.00000 0.00000 0.08225 21 3S 0.00199 -0.03214 0.00000 0.00000 -0.00665 22 3PX 0.00000 0.00000 0.03802 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03802 0.00000 24 3PZ 0.00033 0.00045 0.00000 0.00000 0.04934 25 4XX 0.00000 -0.00011 0.00000 0.00000 -0.00029 26 4YY 0.00000 -0.00011 0.00000 0.00000 -0.00029 27 4ZZ -0.00025 0.00581 0.00000 0.00000 0.00887 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00271 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00271 0.00000 6 7 8 9 10 6 3S 0.78292 7 3PX 0.00000 0.16052 8 3PY 0.00000 0.00000 0.16052 9 3PZ 0.00000 0.00000 0.00000 0.11272 10 4XX -0.00650 0.00000 0.00000 0.00000 0.00036 11 4YY -0.00650 0.00000 0.00000 0.00000 0.00012 12 4ZZ 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0.00000 0.00000 0.00000 0.00157 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 16 2 N 1S 0.00000 -0.00025 0.00000 0.00000 0.00000 17 2S -0.00011 0.00581 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00271 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00271 20 2PZ -0.00029 0.00887 0.00000 0.00000 0.00000 21 3S -0.00004 0.00565 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00282 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00282 24 3PZ -0.00050 0.00624 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00008 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00008 0.00000 0.00000 0.00000 27 4ZZ -0.00008 0.00069 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 0.00041 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 16 17 18 19 20 16 2 N 1S 2.07749 17 2S -0.03842 0.54775 18 2PX 0.00000 0.00000 0.39896 19 2PY 0.00000 0.00000 0.00000 0.39896 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.52096 21 3S -0.04599 0.47891 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13142 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.13142 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12327 25 4XX -0.00055 -0.00681 0.00000 0.00000 0.00000 26 4YY -0.00055 -0.00681 0.00000 0.00000 0.00000 27 4ZZ -0.00050 -0.00711 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 0.78292 22 3PX 0.00000 0.16052 23 3PY 0.00000 0.00000 0.16052 24 3PZ 0.00000 0.00000 0.00000 0.11272 25 4XX -0.00650 0.00000 0.00000 0.00000 0.00036 26 4YY -0.00650 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.01957 0.00000 0.00000 0.00000 -0.00002 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 0.00036 27 4ZZ -0.00002 0.00380 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00157 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 Gross orbital populations: 1 1 1 N 1S 1.99324 2 2S 0.95282 3 2PX 0.58569 4 2PY 0.58569 5 2PZ 0.79049 6 3S 1.01229 7 3PX 0.40679 8 3PY 0.40679 9 3PZ 0.27659 10 4XX -0.01443 11 4YY -0.01443 12 4ZZ 0.00343 13 4XY 0.00000 14 4XZ 0.00751 15 4YZ 0.00751 16 2 N 1S 1.99324 17 2S 0.95282 18 2PX 0.58569 19 2PY 0.58569 20 2PZ 0.79049 21 3S 1.01229 22 3PX 0.40679 23 3PY 0.40679 24 3PZ 0.27659 25 4XX -0.01443 26 4YY -0.01443 27 4ZZ 0.00343 28 4XY 0.00000 29 4XZ 0.00751 30 4YZ 0.00751 Condensed to atoms (all electrons): 1 2 1 N 6.619998 0.380002 2 N 0.380002 6.619998 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): = 50.1633 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= -10.7889 YY= -10.7889 ZZ= -11.5164 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2425 YY= 0.2425 ZZ= -0.4850 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= -9.1388 YYYY= -9.1388 ZZZZ= -44.0349 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0463 XXZZ= -8.5024 YYZZ= -8.5024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.813264560903D+01 E-N=-2.911941017781D+02 KE= 1.075244783417D+02 Symmetry AG KE= 5.211026672891D+01 Symmetry B1G KE= 4.663563805079D-35 Symmetry B2G KE= 1.391717173163D-32 Symmetry B3G KE= 7.316581990085D-33 Symmetry AU KE= 1.332143388425D-34 Symmetry B1U KE= 4.892472132631D+01 Symmetry B2U KE= 3.244745143235D+00 Symmetry B3U KE= 3.244745143235D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.503214 21.974929 2 (SGU)--O -14.502980 21.977235 3 (SGG)--O -0.954332 2.102819 4 (SGU)--O -0.632280 2.485126 5 (SGG)--O -0.409914 1.977385 6 (PIU)--O -0.384241 1.622373 7 (PIU)--O -0.384241 1.622373 8 (PIG)--V -0.136465 2.078184 9 (PIG)--V -0.136465 2.078184 10 (SGU)--V 0.151179 2.820334 11 (SGU)--V 0.606173 2.500037 12 (SGG)--V 0.622318 1.858461 13 (PIU)--V 0.633498 2.660499 14 (PIU)--V 0.633498 2.660499 15 (SGG)--V 0.694443 2.076677 16 (PIG)--V 0.720732 2.537238 17 (PIG)--V 0.720732 2.537238 18 (SGU)--V 1.059427 2.062889 19 (PIU)--V 1.402979 2.579767 20 (PIU)--V 1.402979 2.579767 21 (DLTG)--V 1.558118 2.680530 22 (DLTG)--V 1.558119 2.680530 23 (DLTU)--V 1.785311 2.933078 24 (DLTU)--V 1.785311 2.933078 25 (SGG)--V 1.951082 3.588152 26 (PIG)--V 2.258405 3.488046 27 (PIG)--V 2.258405 3.488046 28 (SGU)--V 2.644133 4.259772 29 (SGG)--V 3.181048 8.803873 30 (SGU)--V 3.497681 9.085690 Total kinetic energy from orbitals= 1.075244783417D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99992 -14.39338 2 N 1 S Val( 2S) 1.81813 -0.76819 3 N 1 S Ryd( 3S) 0.00879 0.86953 4 N 1 S Ryd( 4S) 0.00000 3.28156 5 N 1 px Val( 2p) 0.99785 -0.25584 6 N 1 px Ryd( 3p) 0.00021 0.67607 7 N 1 py Val( 2p) 0.99785 -0.25584 8 N 1 py Ryd( 3p) 0.00021 0.67607 9 N 1 pz Val( 2p) 1.16911 -0.23208 10 N 1 pz Ryd( 3p) 0.00224 0.68440 11 N 1 dxy Ryd( 3d) 0.00000 1.67171 12 N 1 dxz Ryd( 3d) 0.00194 1.82723 13 N 1 dyz Ryd( 3d) 0.00194 1.82723 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67171 15 N 1 dz2 Ryd( 3d) 0.00181 2.26054 16 N 2 S Cor( 1S) 1.99992 -14.39338 17 N 2 S Val( 2S) 1.81813 -0.76819 18 N 2 S Ryd( 3S) 0.00879 0.86953 19 N 2 S Ryd( 4S) 0.00000 3.28156 20 N 2 px Val( 2p) 0.99785 -0.25584 21 N 2 px Ryd( 3p) 0.00021 0.67607 22 N 2 py Val( 2p) 0.99785 -0.25584 23 N 2 py Ryd( 3p) 0.00021 0.67607 24 N 2 pz Val( 2p) 1.16911 -0.23208 25 N 2 pz Ryd( 3p) 0.00224 0.68440 26 N 2 dxy Ryd( 3d) 0.00000 1.67171 27 N 2 dxz Ryd( 3d) 0.00194 1.82723 28 N 2 dyz Ryd( 3d) 0.00194 1.82723 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67171 30 N 2 dz2 Ryd( 3d) 0.00181 2.26054 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99992 4.98294 0.01715 7.00000 N 2 0.00000 1.99992 4.98294 0.01715 7.00000 ======================================================================= * Total * 0.00000 3.99983 9.96587 0.03429 14.00000 Natural Population -------------------------------------------------------- Core 3.99983 ( 99.9958% of 4) Valence 9.96587 ( 99.6587% of 10) Natural Minimal Basis 13.96571 ( 99.7551% of 14) Natural Rydberg Basis 0.03429 ( 0.2449% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.82)2p( 3.16)3S( 0.01)3d( 0.01) N 2 [core]2S( 1.82)2p( 3.16)3S( 0.01)3d( 0.01) 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 13.99813 0.00187 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99983 ( 99.996% of 4) Valence Lewis 9.99830 ( 99.983% of 10) ================== ============================ Total Lewis 13.99813 ( 99.987% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00187 ( 0.013% of 14) ================== ============================ Total non-Lewis 0.00187 ( 0.013% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 18.74%)p 4.33( 81.09%)d 0.01( 0.17%) 0.0000 -0.4237 0.0889 0.0000 0.0000 0.0000 0.0000 0.0000 0.8998 0.0362 0.0000 0.0000 0.0000 0.0000 -0.0409 ( 50.00%) 0.7071* N 2 s( 18.74%)p 4.33( 81.09%)d 0.01( 0.17%) 0.0000 -0.4237 0.0889 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8998 -0.0362 0.0000 0.0000 0.0000 0.0000 -0.0409 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0441 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0441 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0144 0.0000 0.0000 0.0000 0.0000 -0.0441 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0441 0.0000 0.0000 4. (1.99992) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 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. (1.99992) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 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. (1.99915) LP ( 1) N 1 s( 82.01%)p 0.22( 17.98%)d 0.00( 0.01%) -0.0001 0.9054 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.4241 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.0077 7. (1.99915) LP ( 1) N 2 s( 82.01%)p 0.22( 17.98%)d 0.00( 0.01%) -0.0001 0.9054 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4241 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0077 8. (0.00091) RY*( 1) N 1 s( 1.11%)p87.88( 97.92%)d 0.87( 0.97%) 0.0000 0.0201 0.0982 -0.0331 0.0000 0.0000 0.0000 0.0000 -0.0356 0.9889 0.0000 0.0000 0.0000 0.0000 0.0983 9. (0.00002) RY*( 2) N 1 s( 51.57%)p 0.02( 0.84%)d 0.92( 47.59%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 99.75%)p 0.00( 0.25%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 46.81%)p 0.04( 1.91%)d 1.10( 51.27%) 18. (0.00091) RY*( 1) N 2 s( 1.11%)p87.88( 97.92%)d 0.87( 0.97%) 0.0000 0.0201 0.0982 -0.0331 0.0000 0.0000 0.0000 0.0000 0.0356 -0.9889 0.0000 0.0000 0.0000 0.0000 0.0983 19. (0.00002) RY*( 2) N 2 s( 51.57%)p 0.02( 0.84%)d 0.92( 47.59%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.75%)p 0.00( 0.25%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 46.81%)p 0.04( 1.91%)d 1.10( 51.27%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 18.74%)p 4.33( 81.09%)d 0.01( 0.17%) ( 50.00%) -0.7071* N 2 s( 18.74%)p 4.33( 81.09%)d 0.01( 0.17%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 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 4. CR ( 1) N 1 / 18. RY*( 1) N 2 0.92 15.12 0.105 5. CR ( 1) N 2 / 8. RY*( 1) N 1 0.92 15.12 0.105 6. LP ( 1) N 1 / 18. RY*( 1) N 2 1.11 1.45 0.036 7. LP ( 1) N 2 / 8. RY*( 1) N 1 1.11 1.45 0.036 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 -0.77994 2. BD ( 2) N 1 - N 2 2.00000 -0.38424 3. BD ( 3) N 1 - N 2 2.00000 -0.38424 4. CR ( 1) N 1 1.99992 -14.39349 18(v) 5. CR ( 1) N 2 1.99992 -14.39349 8(v) 6. LP ( 1) N 1 1.99915 -0.71641 18(v) 7. LP ( 1) N 2 1.99915 -0.71641 8(v) 8. RY*( 1) N 1 0.00091 0.73114 9. RY*( 2) N 1 0.00002 1.43361 10. RY*( 3) N 1 0.00000 0.67701 11. RY*( 4) N 1 0.00000 0.67701 12. RY*( 5) N 1 0.00000 3.24243 13. RY*( 6) N 1 0.00000 1.67171 14. RY*( 7) N 1 0.00000 1.82563 15. RY*( 8) N 1 0.00000 1.82563 16. RY*( 9) N 1 0.00000 1.67171 17. RY*( 10) N 1 0.00000 1.67122 18. RY*( 1) N 2 0.00091 0.73114 19. RY*( 2) N 2 0.00002 1.43361 20. RY*( 3) N 2 0.00000 0.67701 21. RY*( 4) N 2 0.00000 0.67701 22. RY*( 5) N 2 0.00000 3.24243 23. RY*( 6) N 2 0.00000 1.67171 24. RY*( 7) N 2 0.00000 1.82563 25. RY*( 8) N 2 0.00000 1.82563 26. RY*( 9) N 2 0.00000 1.67171 27. RY*( 10) N 2 0.00000 1.67122 28. BD*( 1) N 1 - N 2 0.00000 0.24773 29. BD*( 2) N 1 - N 2 0.00000 -0.12613 30. BD*( 3) N 1 - N 2 0.00000 -0.12613 ------------------------------- Total Lewis 13.99813 ( 99.9866%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00187 ( 0.0134%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.328341333 0.000000000 0.000000000 2 7 0.328341333 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.328341333 RMS 0.189567957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328341333 RMS 0.328341333 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.40989 ITU= 0 Eigenvalues --- 0.40989 RFO step: Lambda=-1.82107868D-01 EMin= 4.09893084D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 -0.32834 0.00000 -0.30000 -0.30000 2.40231 Item Value Threshold Converged? Maximum Force 0.328341 0.000450 NO RMS Force 0.328341 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-8.005721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.379946 0.354839 0.000000 2 7 0 1.108699 0.354839 0.000000 --------------------------------------------------------------------- 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 0.635623 2 7 0 0.000000 0.000000 -0.635623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.6646604 44.6646604 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 beta electrons nuclear repulsion energy 20.3970483604 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= 1.20D-02 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 Initial guess from the checkpoint file: "H:\1styearlab\nb1516_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -109.470389824 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0154 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.281183784 0.000000000 0.000000000 2 7 0.281183784 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.281183784 RMS 0.162341533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.281183784 RMS 0.281183784 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.44D-02 DEPred=-8.01D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.15719 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15719 RFO step: Lambda= 0.00000000D+00 EMin= 1.57191831D-01 Quartic linear search produced a step of 1.06017. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.11805109 Iteration 2 RMS(Cart)= 0.08347472 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40231 -0.28118 -0.31805 0.00000 -0.31805 2.08426 Item Value Threshold Converged? Maximum Force 0.281184 0.000450 NO RMS Force 0.281184 0.000300 NO Maximum Displacement 0.159026 0.001800 NO RMS Displacement 0.224896 0.001200 NO Predicted change in Energy=-8.148032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.295793 0.354839 0.000000 2 7 0 1.192852 0.354839 0.000000 --------------------------------------------------------------------- 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 0.551471 2 7 0 0.000000 0.000000 -0.551471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.3360852 59.3360852 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 beta electrons nuclear repulsion energy 23.5095735826 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= 6.27D-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 Initial guess from the checkpoint file: "H:\1styearlab\nb1516_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -109.524109898 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.007799147 0.000000000 0.000000000 2 7 -0.007799147 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007799147 RMS 0.004502840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007799147 RMS 0.007799147 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.37D-02 DEPred=-8.15D-02 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 8.4853D-01 9.5415D-01 Trust test= 6.59D-01 RLast= 3.18D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.90861 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.90861 RFO step: Lambda= 0.00000000D+00 EMin= 9.08605392D-01 Quartic linear search produced a step of -0.01558. Iteration 1 RMS(Cart)= 0.00350367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08426 0.00780 0.00495 0.00000 0.00495 2.08921 Item Value Threshold Converged? Maximum Force 0.007799 0.000450 NO RMS Force 0.007799 0.000300 NO Maximum Displacement 0.002477 0.001800 NO RMS Displacement 0.003504 0.001200 NO Predicted change in Energy=-2.749053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.297104 0.354839 0.000000 2 7 0 1.191541 0.354839 0.000000 --------------------------------------------------------------------- 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 0.552782 2 7 0 0.000000 0.000000 -0.552782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0549666 59.0549666 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 beta electrons nuclear repulsion energy 23.4538164204 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= 6.34D-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 Initial guess from the checkpoint file: "H:\1styearlab\nb1516_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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. SCF Done: E(RB3LYP) = -109.524128663 A.U. after 6 cycles NFock= 6 Conv=0.92D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000199666 0.000000000 0.000000000 2 7 0.000199666 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199666 RMS 0.000115277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199666 RMS 0.000199666 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.88D-05 DEPred=-2.75D-05 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-03 DXNew= 1.4270D+00 1.4865D-02 Trust test= 6.83D-01 RLast= 4.95D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.61431 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.61431 RFO step: Lambda= 0.00000000D+00 EMin= 1.61431053D+00 Quartic linear search produced a step of -0.02519. Iteration 1 RMS(Cart)= 0.00008826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.82D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08921 -0.00020 -0.00012 0.00000 -0.00012 2.08909 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000200 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.234680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.297104 0.354839 0.000000 2 7 0 1.191541 0.354839 0.000000 --------------------------------------------------------------------- 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 0.552782 2 7 0 0.000000 0.000000 -0.552782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0549666 59.0549666 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41363 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75114 0.75114 0.78512 Alpha virt. eigenvalues -- 1.23884 1.44993 1.44993 1.54794 1.54794 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40428 2.59363 2.59363 Alpha virt. eigenvalues -- 2.81661 3.28939 3.58813 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22969 0.21416 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23423 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06239 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22969 0.21416 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23423 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06239 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02415 -0.02415 0.41363 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24495 3 2PX 0.00000 0.00000 0.00000 0.50483 0.00000 4 2PY 0.45359 0.00000 0.50483 0.00000 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12339 6 3S 0.00000 0.34073 0.00000 0.00000 3.85215 7 3PX 0.00000 0.00000 0.00000 0.55950 0.00000 8 3PY 0.23423 0.00000 0.55950 0.00000 0.00000 9 3PZ 0.00000 0.19463 0.00000 0.00000 -2.58320 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04680 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01323 0.00000 15 4YZ -0.03878 0.00000 0.01323 0.00000 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24495 18 2PX 0.00000 0.00000 0.00000 -0.50483 0.00000 19 2PY 0.45359 0.00000 -0.50483 0.00000 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12339 21 3S 0.00000 0.34073 0.00000 0.00000 -3.85215 22 3PX 0.00000 0.00000 0.00000 -0.55950 0.00000 23 3PY 0.23423 0.00000 -0.55950 0.00000 0.00000 24 3PZ 0.00000 -0.19463 0.00000 0.00000 -2.58320 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04680 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01323 0.00000 30 4YZ 0.03878 0.00000 0.01323 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59107 0.60591 0.60591 0.64005 0.75114 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45998 0.00000 0.00000 -0.73275 0.00000 3 2PX 0.00000 0.63287 0.00000 0.00000 -0.68547 4 2PY 0.00000 0.00000 0.63287 0.00000 0.00000 5 2PZ -0.36274 0.00000 0.00000 -0.37663 0.00000 6 3S -0.31166 0.00000 0.00000 1.03738 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21678 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89033 0.00000 0.00000 0.38371 0.00000 10 4XX 0.04744 0.00000 0.00000 -0.14905 0.00000 11 4YY 0.04744 0.00000 0.00000 -0.14905 0.00000 12 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04691 15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45998 0.00000 0.00000 -0.73275 0.00000 18 2PX 0.00000 0.63287 0.00000 0.00000 0.68547 19 2PY 0.00000 0.00000 0.63287 0.00000 0.00000 20 2PZ 0.36274 0.00000 0.00000 0.37663 0.00000 21 3S -0.31166 0.00000 0.00000 1.03738 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21678 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89033 0.00000 0.00000 -0.38371 0.00000 25 4XX 0.04744 0.00000 0.00000 -0.14905 0.00000 26 4YY 0.04744 0.00000 0.00000 -0.14905 0.00000 27 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04691 30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75114 0.78512 1.23884 1.44993 1.44993 1 1 N 1S 0.00000 -0.06535 -0.02258 0.00000 0.00000 2 2S 0.00000 -0.24416 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68547 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 6 3S 0.00000 1.24147 6.89629 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21678 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01632 -3.12425 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23156 0.00000 0.56506 11 4YY 0.00000 -0.01367 -0.23156 0.00000 -0.56506 12 4ZZ 0.00000 -0.31290 0.01052 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04691 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06535 0.02258 0.00000 0.00000 17 2S 0.00000 0.24416 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68547 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 21 3S 0.00000 -1.24147 -6.89629 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21678 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01632 -3.12425 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23156 0.00000 0.56506 26 4YY 0.00000 0.01367 0.23156 0.00000 -0.56506 27 4ZZ 0.00000 0.31290 -0.01052 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04691 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54794 1.54794 1.93897 1.93897 2.40428 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.00000 0.26226 0.00000 0.00000 0.00000 4 2PY 0.26226 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 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0.66672 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77826 0.00000 0.00000 29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59363 2.59363 2.81661 3.28939 3.58813 1 1 N 1S 0.00000 0.00000 0.00111 -0.24615 -0.35226 2 2S 0.00000 0.00000 0.43766 1.27459 0.54807 3 2PX -0.23447 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23447 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08724 -0.13974 0.41621 6 3S 0.00000 0.00000 3.22483 0.81717 3.95451 7 3PX -0.48344 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48344 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72699 0.05297 -1.23964 10 4XX 0.00000 0.00000 -0.49822 -0.79691 -1.08153 11 4YY 0.00000 0.00000 -0.49822 -0.79691 -1.08153 12 4ZZ 0.00000 0.00000 1.34847 -1.09197 -1.19449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10792 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 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0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61853 21 3S -0.25414 0.56012 0.00000 0.00000 -0.45426 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ 0.03323 -0.06061 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05049 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ -0.18688 0.00000 0.00000 0.08569 25 4XX -0.00487 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00487 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 6 3S -0.04368 0.43438 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 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 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00092 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01288 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 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 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01288 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16829 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 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 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 21 3S -0.04368 0.43438 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 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 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 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 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88936 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96482 6 3S 0.98352 7 3PX 0.34579 8 3PY 0.34579 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96482 21 3S 0.98352 22 3PX 0.34579 23 3PY 0.34579 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450425 0.549575 2 N 0.549575 6.450425 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): = 38.8490 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0386 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= -8.0065 YYYY= -8.0065 ZZZZ= -30.5695 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0691 YYZZ= -6.0691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345381642043D+01 E-N=-3.026316122596D+02 KE= 1.084736958816D+02 Symmetry AG KE= 5.302657965997D+01 Symmetry B1G KE= 1.382667189075D-34 Symmetry B2G KE= 4.116119753348D-32 Symmetry B3G KE= 3.511986315428D-32 Symmetry AU KE= 4.500339898755D-34 Symmetry B1U KE= 4.865769088781D+01 Symmetry B2U KE= 3.394712666910D+00 Symmetry B3U KE= 3.394712666910D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446780 21.954610 2 (SGU)--O -14.445134 21.970866 3 (SGG)--O -1.123796 2.539758 4 (SGU)--O -0.553440 2.357979 5 (PIU)--O -0.462379 1.697356 6 (PIU)--O -0.462379 1.697356 7 (SGG)--O -0.426873 2.018922 8 (PIG)--V -0.024151 2.078661 9 (PIG)--V -0.024151 2.078661 10 (SGU)--V 0.413632 1.621827 11 (SGG)--V 0.591068 1.502031 12 (PIU)--V 0.605912 2.341534 13 (PIU)--V 0.605912 2.341534 14 (SGG)--V 0.640049 2.074517 15 (PIG)--V 0.751143 2.680722 16 (PIG)--V 0.751143 2.680722 17 (SGU)--V 0.785123 3.559806 18 (SGU)--V 1.238844 2.872509 19 (DLTG)--V 1.449932 2.592498 20 (DLTG)--V 1.449932 2.592498 21 (PIU)--V 1.547944 2.994284 22 (PIU)--V 1.547944 2.994284 23 (DLTU)--V 1.938974 3.095219 24 (DLTU)--V 1.938974 3.095219 25 (SGG)--V 2.404283 4.077853 26 (PIG)--V 2.593629 3.925159 27 (PIG)--V 2.593629 3.925159 28 (SGU)--V 2.816605 5.872169 29 (SGG)--V 3.289386 8.513037 30 (SGU)--V 3.588126 9.618625 Total kinetic energy from orbitals= 1.084736958816D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23060 2 N 1 S Val( 2S) 1.62485 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37464 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34163 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05432 13 N 1 dyz Ryd( 3d) 0.00455 2.05432 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55310 16 N 2 S Cor( 1S) 1.99975 -14.23060 17 N 2 S Val( 2S) 1.62485 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37464 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34163 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05432 28 N 2 dyz Ryd( 3d) 0.00455 2.05432 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55310 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91412 ( 99.3866% of 14) Natural Rydberg Basis 0.08588 ( 0.6134% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) 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 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 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 ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) 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 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 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 -1.24049 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23129 18(v) 5. CR ( 1) N 2 1.99975 -14.23129 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73199 9. RY*( 2) N 1 0.00004 1.44202 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33418 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05048 15. RY*( 8) N 1 0.00000 2.05048 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91870 18. RY*( 1) N 2 0.00653 0.73199 19. RY*( 2) N 2 0.00004 1.44202 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33418 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05048 25. RY*( 8) N 2 0.00000 2.05048 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91870 28. BD*( 1) N 1 - N 2 0.00000 0.89815 29. BD*( 2) N 1 - N 2 0.00000 0.02497 30. BD*( 3) N 1 - N 2 0.00000 0.02497 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RB3LYP|6-31G(d,p)|N2|NB1516|24-Feb -2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop(full,nbo)||Title Card Required||0,1|N,2.2971043468,0.3548 387,0.|N,1.1915408532,0.3548387,0.||Version=EM64W-G09RevD.01|State=1-S GG|HF=-109.5241287|RMSD=9.233e-010|RMSF=1.153e-004|Dipole=0.,0.,0.|Qua drupole=-0.7722055,0.3861028,0.3861028,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 24 14:25:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\nb1516_n2_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,2.2971043468,0.3548387,0. N,0,1.1915408532,0.3548387,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.297104 0.354839 0.000000 2 7 0 1.191541 0.354839 0.000000 --------------------------------------------------------------------- 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 0.552782 2 7 0 0.000000 0.000000 -0.552782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0549666 59.0549666 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 beta electrons nuclear repulsion energy 23.4538164204 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= 6.34D-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 Initial guess from the checkpoint file: "H:\1styearlab\nb1516_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128663 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.38D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 4.10D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41363 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75114 0.75114 0.78512 Alpha virt. eigenvalues -- 1.23884 1.44993 1.44993 1.54794 1.54794 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40428 2.59363 2.59363 Alpha virt. eigenvalues -- 2.81661 3.28939 3.58813 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22969 0.21416 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 9 3PZ 0.00043 -0.00156 -0.03272 0.06239 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 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 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22969 0.21416 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 24 3PZ -0.00043 -0.00156 0.03272 0.06239 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 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 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02415 -0.02415 0.41363 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24495 3 2PX 0.45359 0.00000 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12339 6 3S 0.00000 0.34073 0.00000 0.00000 3.85215 7 3PX 0.23423 0.00000 0.55950 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55950 0.00000 9 3PZ 0.00000 0.19463 0.00000 0.00000 -2.58320 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04680 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24495 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12339 21 3S 0.00000 0.34073 0.00000 0.00000 -3.85215 22 3PX 0.23423 0.00000 -0.55950 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55950 0.00000 24 3PZ 0.00000 -0.19463 0.00000 0.00000 -2.58320 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04680 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59107 0.60591 0.60591 0.64005 0.75114 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45998 0.00000 0.00000 -0.73275 0.00000 3 2PX 0.00000 0.00000 0.63287 0.00000 -0.68547 4 2PY 0.00000 0.63287 0.00000 0.00000 0.00000 5 2PZ -0.36274 0.00000 0.00000 -0.37663 0.00000 6 3S -0.31166 0.00000 0.00000 1.03738 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 1.21678 8 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 9 3PZ 0.89033 0.00000 0.00000 0.38371 0.00000 10 4XX 0.04744 0.00000 0.00000 -0.14905 0.00000 11 4YY 0.04744 0.00000 0.00000 -0.14905 0.00000 12 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08311 0.00000 -0.04691 15 4YZ 0.00000 -0.08311 0.00000 0.00000 0.00000 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45998 0.00000 0.00000 -0.73275 0.00000 18 2PX 0.00000 0.00000 0.63287 0.00000 0.68547 19 2PY 0.00000 0.63287 0.00000 0.00000 0.00000 20 2PZ 0.36274 0.00000 0.00000 0.37663 0.00000 21 3S -0.31166 0.00000 0.00000 1.03738 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 -1.21678 23 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 24 3PZ -0.89033 0.00000 0.00000 -0.38371 0.00000 25 4XX 0.04744 0.00000 0.00000 -0.14905 0.00000 26 4YY 0.04744 0.00000 0.00000 -0.14905 0.00000 27 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08311 0.00000 -0.04691 30 4YZ 0.00000 0.08311 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75114 0.78512 1.23884 1.44993 1.44993 1 1 N 1S 0.00000 -0.06535 -0.02258 0.00000 0.00000 2 2S 0.00000 -0.24416 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68547 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 6 3S 0.00000 1.24147 6.89629 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21678 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01632 -3.12425 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23156 0.00000 0.56506 11 4YY 0.00000 -0.01367 -0.23156 0.00000 -0.56506 12 4ZZ 0.00000 -0.31290 0.01052 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04691 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06535 0.02258 0.00000 0.00000 17 2S 0.00000 0.24416 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68547 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 21 3S 0.00000 -1.24147 -6.89629 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21678 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01632 -3.12425 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23156 0.00000 0.56506 26 4YY 0.00000 0.01367 0.23156 0.00000 -0.56506 27 4ZZ 0.00000 0.31290 -0.01052 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04691 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54794 1.54794 1.93897 1.93897 2.40428 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.26226 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.26226 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33728 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52839 7 3PX -0.05544 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05544 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56332 10 4XX 0.00000 0.00000 0.00000 0.67399 0.66672 11 4YY 0.00000 0.00000 0.00000 -0.67399 0.66672 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77826 0.00000 0.00000 14 4XZ 0.59916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59916 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.26226 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.26226 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33728 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52839 22 3PX -0.05544 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05544 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56332 25 4XX 0.00000 0.00000 0.00000 -0.67399 0.66672 26 4YY 0.00000 0.00000 0.00000 0.67399 0.66672 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77826 0.00000 0.00000 29 4XZ -0.59916 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59916 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59363 2.59363 2.81661 3.28939 3.58813 1 1 N 1S 0.00000 0.00000 0.00111 -0.24615 -0.35226 2 2S 0.00000 0.00000 0.43766 1.27459 0.54807 3 2PX 0.00000 -0.23447 0.00000 0.00000 0.00000 4 2PY -0.23447 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08724 -0.13974 0.41621 6 3S 0.00000 0.00000 3.22483 0.81717 3.95451 7 3PX 0.00000 -0.48344 0.00000 0.00000 0.00000 8 3PY -0.48344 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72699 0.05297 -1.23964 10 4XX 0.00000 0.00000 -0.49822 -0.79691 -1.08153 11 4YY 0.00000 0.00000 -0.49822 -0.79691 -1.08153 12 4ZZ 0.00000 0.00000 1.34847 -1.09197 -1.19449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.10792 0.00000 0.00000 0.00000 15 4YZ 1.10792 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00111 -0.24615 0.35226 17 2S 0.00000 0.00000 -0.43766 1.27459 -0.54807 18 2PX 0.00000 0.23447 0.00000 0.00000 0.00000 19 2PY 0.23447 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08724 0.13974 0.41621 21 3S 0.00000 0.00000 -3.22483 0.81717 -3.95451 22 3PX 0.00000 0.48344 0.00000 0.00000 0.00000 23 3PY 0.48344 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72699 -0.05297 -1.23964 25 4XX 0.00000 0.00000 0.49822 -0.79691 1.08153 26 4YY 0.00000 0.00000 0.49822 -0.79691 1.08153 27 4ZZ 0.00000 0.00000 -1.34847 -1.09197 1.19449 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.10792 0.00000 0.00000 0.00000 30 4YZ 1.10792 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61853 6 3S -0.25414 0.56012 0.00000 0.00000 0.45426 7 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 9 3PZ -0.03323 0.06061 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05049 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01900 0.00000 0.00000 0.08567 17 2S -0.01900 0.02857 0.00000 0.00000 -0.20254 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08567 0.20254 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15708 0.00000 0.00000 -0.00388 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16695 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.18688 0.00000 0.00000 0.08569 10 4XX -0.00487 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00487 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00916 0.00417 17 2S -0.15708 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21249 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21249 0.00000 0.00000 20 2PZ 0.00388 0.00000 0.00000 -0.16695 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10973 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10973 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07011 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00782 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 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 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61853 21 3S -0.25414 0.56012 0.00000 0.00000 -0.45426 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ 0.03323 -0.06061 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05049 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ -0.18688 0.00000 0.00000 0.08569 25 4XX -0.00487 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00487 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 6 3S -0.04368 0.43438 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 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 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00092 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01288 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 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 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01288 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16829 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 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 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 21 3S -0.04368 0.43438 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 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 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 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 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88936 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96482 6 3S 0.98352 7 3PX 0.34579 8 3PY 0.34579 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96482 21 3S 0.98352 22 3PX 0.34579 23 3PY 0.34579 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450425 0.549575 2 N 0.549575 6.450425 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 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8490 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0386 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= -8.0065 YYYY= -8.0065 ZZZZ= -30.5695 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0691 YYZZ= -6.0691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345381642043D+01 E-N=-3.026316122596D+02 KE= 1.084736958816D+02 Symmetry AG KE= 5.302657965997D+01 Symmetry B1G KE= 1.382667189075D-34 Symmetry B2G KE= 3.059919947712D-32 Symmetry B3G KE= 2.589253175884D-32 Symmetry AU KE= 4.500339898755D-34 Symmetry B1U KE= 4.865769088781D+01 Symmetry B2U KE= 3.394712666910D+00 Symmetry B3U KE= 3.394712666910D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446780 21.954610 2 (SGU)--O -14.445134 21.970866 3 (SGG)--O -1.123796 2.539758 4 (SGU)--O -0.553440 2.357979 5 (PIU)--O -0.462379 1.697356 6 (PIU)--O -0.462379 1.697356 7 (SGG)--O -0.426873 2.018922 8 (PIG)--V -0.024151 2.078661 9 (PIG)--V -0.024151 2.078661 10 (SGU)--V 0.413632 1.621827 11 (SGG)--V 0.591068 1.502031 12 (PIU)--V 0.605912 2.341534 13 (PIU)--V 0.605912 2.341534 14 (SGG)--V 0.640049 2.074517 15 (PIG)--V 0.751143 2.680722 16 (PIG)--V 0.751143 2.680722 17 (SGU)--V 0.785123 3.559806 18 (SGU)--V 1.238844 2.872509 19 (DLTG)--V 1.449932 2.592498 20 (DLTG)--V 1.449932 2.592498 21 (PIU)--V 1.547944 2.994284 22 (PIU)--V 1.547944 2.994284 23 (DLTU)--V 1.938974 3.095219 24 (DLTU)--V 1.938974 3.095219 25 (SGG)--V 2.404283 4.077853 26 (PIG)--V 2.593629 3.925159 27 (PIG)--V 2.593629 3.925159 28 (SGU)--V 2.816605 5.872169 29 (SGG)--V 3.289386 8.513037 30 (SGU)--V 3.588126 9.618625 Total kinetic energy from orbitals= 1.084736958816D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.335 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.346 ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23060 2 N 1 S Val( 2S) 1.62485 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37464 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34163 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05432 13 N 1 dyz Ryd( 3d) 0.00455 2.05432 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55310 16 N 2 S Cor( 1S) 1.99975 -14.23060 17 N 2 S Val( 2S) 1.62485 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37464 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34163 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05432 28 N 2 dyz Ryd( 3d) 0.00455 2.05432 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55310 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91412 ( 99.3866% of 14) Natural Rydberg Basis 0.08588 ( 0.6134% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) 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 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 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 ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) 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 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 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 -1.24049 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23129 18(v) 5. CR ( 1) N 2 1.99975 -14.23129 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73199 9. RY*( 2) N 1 0.00004 1.44202 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33418 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05048 15. RY*( 8) N 1 0.00000 2.05048 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91870 18. RY*( 1) N 2 0.00653 0.73199 19. RY*( 2) N 2 0.00004 1.44202 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33418 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05048 25. RY*( 8) N 2 0.00000 2.05048 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91870 28. BD*( 1) N 1 - N 2 0.00000 0.89815 29. BD*( 2) N 1 - N 2 0.00000 0.02497 30. BD*( 3) N 1 - N 2 0.00000 0.02497 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0013 -0.0013 19.5318 19.5318 2456.7500 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 2456.7500 Red. masses -- 14.0031 Frc consts -- 49.7961 IR Inten -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.56036 30.56036 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83419 Rotational constant (GHZ): 59.054967 Zero-point vibrational energy 14694.6 (Joules/Mol) 3.51210 (Kcal/Mol) Vibrational temperatures: 3534.71 (Kelvin) Zero-point correction= 0.005597 (Hartree/Particle) Thermal correction to Energy= 0.007957 Thermal correction to Enthalpy= 0.008902 Thermal correction to Gibbs Free Energy= -0.012853 Sum of electronic and zero-point Energies= -109.518532 Sum of electronic and thermal Energies= -109.516171 Sum of electronic and thermal Enthalpies= -109.515227 Sum of electronic and thermal Free Energies= -109.536982 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.993 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.512 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.816451D+06 5.911930 13.612722 Total V=0 0.306418D+09 8.486315 19.540461 Vib (Bot) 0.266452D-02 -2.574381 -5.927732 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.525988D+02 1.720976 3.962694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000199667 0.000000000 0.000000000 2 7 0.000199667 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199667 RMS 0.000115278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199667 RMS 0.000199667 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.59921 ITU= 0 Eigenvalues --- 1.59921 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08921 -0.00020 0.00000 -0.00012 -0.00012 2.08909 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000200 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.246449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RB3LYP|6-31G(d,p)|N2|NB1516|24-Feb -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|N,2.2971043468,0.3548387,0.|N,1.19 15408532,0.3548387,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.52 41287|RMSD=0.000e+000|RMSF=1.153e-004|ZeroPoint=0.0055969|Thermal=0.00 79574|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.|Polar=13.3350257,0.,6.1379687,0.,0.,6.1379687|PG=D*H [C*(N1.N1)]|NImag=0||1.59921468,0.,0.00010108,0.,0.,0.00010108,-1.599 21468,0.,0.,1.59921468,0.,-0.00010108,0.,0.,0.00010108,0.,0.,-0.000101 08,0.,0.,0.00010108||0.00019967,0.,0.,-0.00019967,0.,0.|||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 24 14:25:15 2017.