Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8780. 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 20-Mar-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hb918\1styearlab\hb918_n2_optf_pop.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; --------------------- hb918_n2_optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -1.04101 N 0. 0. 1.04101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.082 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 0.000000 0.000000 -1.041010 2 7 0 0.000000 0.000000 1.041010 --------------------------------------------------------------------- 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 1.041010 2 7 0 0.000000 0.000000 -1.041010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 16.6515307 16.6515307 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 12.4541011635 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= 7.51D-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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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) = -109.058584930 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.52745 -14.52740 -0.79878 -0.71991 -0.35102 Alpha occ. eigenvalues -- -0.31139 -0.31139 Alpha virt. eigenvalues -- -0.21670 -0.21670 -0.13894 0.59927 0.59927 Alpha virt. eigenvalues -- 0.62050 0.62322 0.71224 0.71224 0.76039 Alpha virt. eigenvalues -- 0.96533 1.50392 1.60245 1.60245 1.66362 Alpha virt. eigenvalues -- 1.66362 1.68317 1.68317 1.78025 1.78025 Alpha virt. eigenvalues -- 2.20566 3.16295 3.32513 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.52745 -14.52740 -0.79878 -0.71991 -0.35102 1 1 N 1S 0.70222 0.70221 -0.15887 -0.16864 -0.02639 2 2S 0.02348 0.02352 0.36600 0.39358 0.06757 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 -0.00027 -0.00027 -0.04188 0.03785 0.45330 6 3S 0.00184 0.00199 0.36973 0.42526 0.09862 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 0.00009 0.00007 -0.01917 0.00993 0.28877 10 4XX -0.00541 -0.00542 -0.00742 -0.00691 0.00205 11 4YY -0.00541 -0.00542 -0.00742 -0.00691 0.00205 12 4ZZ -0.00535 -0.00547 -0.00088 -0.00976 -0.01537 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 0.70222 -0.70221 -0.15887 0.16864 -0.02639 17 2S 0.02348 -0.02352 0.36600 -0.39358 0.06757 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 0.00027 -0.00027 0.04188 0.03785 -0.45330 21 3S 0.00184 -0.00199 0.36973 -0.42526 0.09862 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 -0.00009 0.00007 0.01917 0.00993 -0.28877 25 4XX -0.00541 0.00542 -0.00742 0.00691 0.00205 26 4YY -0.00541 0.00542 -0.00742 0.00691 0.00205 27 4ZZ -0.00535 0.00547 -0.00088 0.00976 -0.01537 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 -- -0.31139 -0.31139 -0.21670 -0.21670 -0.13894 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.03269 2 2S 0.00000 0.00000 0.00000 0.00000 -0.09823 3 2PX 0.45706 0.00000 0.49344 0.00000 0.00000 4 2PY 0.00000 0.45706 0.00000 0.49344 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52652 6 3S 0.00000 0.00000 0.00000 0.00000 -0.11436 7 3PX 0.32409 0.00000 0.34179 0.00000 0.00000 8 3PY 0.00000 0.32409 0.00000 0.34179 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.40573 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00455 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00455 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01124 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00749 0.00000 0.00404 0.00000 0.00000 15 4YZ 0.00000 -0.00749 0.00000 0.00404 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03269 17 2S 0.00000 0.00000 0.00000 0.00000 0.09823 18 2PX 0.45706 0.00000 -0.49344 0.00000 0.00000 19 2PY 0.00000 0.45706 0.00000 -0.49344 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.52652 21 3S 0.00000 0.00000 0.00000 0.00000 0.11436 22 3PX 0.32409 0.00000 -0.34179 0.00000 0.00000 23 3PY 0.00000 0.32409 0.00000 -0.34179 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.40573 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00455 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00455 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.01124 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00749 0.00000 0.00404 0.00000 0.00000 30 4YZ 0.00000 0.00749 0.00000 0.00404 0.00000 11 12 13 14 15 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V Eigenvalues -- 0.59927 0.59927 0.62050 0.62322 0.71224 1 1 N 1S 0.00000 0.00000 0.01744 0.01970 0.00000 2 2S 0.00000 0.00000 -0.83622 -0.50055 0.00000 3 2PX 0.68117 0.00000 0.00000 0.00000 -0.67522 4 2PY 0.00000 0.68117 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.16776 -0.53260 0.00000 6 3S 0.00000 0.00000 1.15765 0.55221 0.00000 7 3PX -0.67599 0.00000 0.00000 0.00000 0.86199 8 3PY 0.00000 -0.67599 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.25102 0.76248 0.00000 10 4XX 0.00000 0.00000 -0.16816 -0.09693 0.00000 11 4YY 0.00000 0.00000 -0.16816 -0.09693 0.00000 12 4ZZ 0.00000 0.00000 -0.17090 -0.08833 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02580 0.00000 0.00000 0.00000 0.04287 15 4YZ 0.00000 0.02580 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.01744 -0.01970 0.00000 17 2S 0.00000 0.00000 -0.83622 0.50055 0.00000 18 2PX 0.68117 0.00000 0.00000 0.00000 0.67522 19 2PY 0.00000 0.68117 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.16776 -0.53260 0.00000 21 3S 0.00000 0.00000 1.15765 -0.55221 0.00000 22 3PX -0.67599 0.00000 0.00000 0.00000 -0.86199 23 3PY 0.00000 -0.67599 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.25102 0.76248 0.00000 25 4XX 0.00000 0.00000 -0.16816 0.09693 0.00000 26 4YY 0.00000 0.00000 -0.16816 0.09693 0.00000 27 4ZZ 0.00000 0.00000 -0.17090 0.08833 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02580 0.00000 0.00000 0.00000 0.04287 30 4YZ 0.00000 -0.02580 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.71224 0.76039 0.96533 1.50392 1.60245 1 1 N 1S 0.00000 0.01888 -0.03347 0.02059 0.00000 2 2S 0.00000 -0.25077 -0.85196 -0.03937 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.04364 4 2PY -0.67522 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.70080 0.37039 0.01541 0.00000 6 3S 0.00000 0.15887 1.69327 -0.10729 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.07796 8 3PY 0.86199 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.63858 -1.03419 0.03835 0.00000 10 4XX 0.00000 -0.01914 -0.09900 -0.28536 0.00000 11 4YY 0.00000 -0.01914 -0.09900 -0.28536 0.00000 12 4ZZ 0.00000 -0.06199 -0.30468 0.74240 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.70003 15 4YZ 0.04287 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.01888 0.03347 0.02059 0.00000 17 2S 0.00000 -0.25077 0.85196 -0.03937 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.04364 19 2PY 0.67522 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.70080 0.37039 -0.01541 0.00000 21 3S 0.00000 0.15887 -1.69327 -0.10729 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.07796 23 3PY -0.86199 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.63858 -1.03419 -0.03835 0.00000 25 4XX 0.00000 -0.01914 0.09900 -0.28536 0.00000 26 4YY 0.00000 -0.01914 0.09900 -0.28536 0.00000 27 4ZZ 0.00000 -0.06199 0.30468 0.74240 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.70003 30 4YZ 0.04287 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.60245 1.66362 1.66362 1.68317 1.68317 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.04364 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.07796 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.61175 0.00000 0.61300 0.00000 11 4YY 0.00000 -0.61175 0.00000 -0.61300 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.70638 0.00000 0.70783 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.70003 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.04364 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.07796 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.61175 0.00000 -0.61300 0.00000 26 4YY 0.00000 -0.61175 0.00000 0.61300 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.70638 0.00000 -0.70783 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.70003 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.78025 1.78025 2.20566 3.16295 3.32513 1 1 N 1S 0.00000 0.00000 -0.01692 -0.27651 -0.30274 2 2S 0.00000 0.00000 -0.43816 1.05983 0.91879 3 2PX 0.07139 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.07139 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.17899 0.04045 0.06058 6 3S 0.00000 0.00000 0.83227 0.97806 1.51305 7 3PX -0.13238 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.13238 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68749 -0.00862 -0.34311 10 4XX 0.00000 0.00000 -0.40886 -0.94316 -1.02835 11 4YY 0.00000 0.00000 -0.40886 -0.94316 -1.02835 12 4ZZ 0.00000 0.00000 0.74165 -0.88299 -0.86394 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.71675 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.71675 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.01692 -0.27651 0.30274 17 2S 0.00000 0.00000 0.43816 1.05983 -0.91879 18 2PX -0.07139 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07139 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.17899 -0.04045 0.06058 21 3S 0.00000 0.00000 -0.83227 0.97806 -1.51305 22 3PX 0.13238 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.13238 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.68749 0.00862 -0.34311 25 4XX 0.00000 0.00000 0.40886 -0.94316 1.02835 26 4YY 0.00000 0.00000 0.40886 -0.94316 1.02835 27 4ZZ 0.00000 0.00000 -0.74165 -0.88299 0.86394 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.71675 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.71675 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08119 2 2S -0.18660 0.58907 3 2PX 0.00000 0.00000 0.41780 4 2PY 0.00000 0.00000 0.00000 0.41780 5 2PZ -0.02415 0.06037 0.00000 0.00000 0.41733 6 3S -0.26074 0.61890 0.00000 0.00000 0.09063 7 3PX 0.00000 0.00000 0.29625 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.29625 0.00000 9 3PZ -0.01229 0.03281 0.00000 0.00000 0.26415 10 4XX -0.01063 -0.01110 0.00000 0.00000 0.00196 11 4YY -0.01063 -0.01110 0.00000 0.00000 0.00196 12 4ZZ -0.01081 -0.01091 0.00000 0.00000 -0.01459 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00685 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00685 0.00000 16 2 N 1S -0.00498 0.01282 0.00000 0.00000 0.00214 17 2S 0.01282 -0.03277 0.00000 0.00000 0.00081 18 2PX 0.00000 0.00000 0.41780 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41780 0.00000 20 2PZ -0.00214 -0.00081 0.00000 0.00000 -0.41160 21 3S 0.02052 -0.05078 0.00000 0.00000 0.02625 22 3PX 0.00000 0.00000 0.29625 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.29625 0.00000 24 3PZ 0.00578 -0.01718 0.00000 0.00000 -0.26265 25 4XX -0.00008 0.00029 0.00000 0.00000 0.00300 26 4YY -0.00008 0.00029 0.00000 0.00000 0.00300 27 4ZZ -0.00203 0.00497 0.00000 0.00000 -0.01312 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00685 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00685 0.00000 6 7 8 9 10 6 3S 0.65456 7 3PX 0.00000 0.21006 8 3PY 0.00000 0.00000 0.21006 9 3PZ 0.05122 0.00000 0.00000 0.16771 10 4XX -0.01100 0.00000 0.00000 0.00133 0.00033 11 4YY -0.01100 0.00000 0.00000 0.00133 0.00033 12 4ZZ -0.01203 0.00000 0.00000 -0.00904 0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00486 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00486 0.00000 0.00000 16 2 N 1S 0.02052 0.00000 0.00000 -0.00578 -0.00008 17 2S -0.05078 0.00000 0.00000 0.01718 0.00029 18 2PX 0.00000 0.29625 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.29625 0.00000 0.00000 20 2PZ -0.02625 0.00000 0.00000 -0.26265 -0.00300 21 3S -0.06884 0.00000 0.00000 0.03433 0.00080 22 3PX 0.00000 0.21006 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.21006 0.00000 0.00000 24 3PZ -0.03433 0.00000 0.00000 -0.16731 -0.00160 25 4XX 0.00080 0.00000 0.00000 0.00160 0.00002 26 4YY 0.00080 0.00000 0.00000 0.00160 0.00002 27 4ZZ 0.00463 0.00000 0.00000 -0.00865 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00486 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00486 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00033 12 4ZZ 0.00020 0.00078 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00011 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 16 2 N 1S -0.00008 -0.00203 0.00000 0.00000 0.00000 17 2S 0.00029 0.00497 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00685 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00685 20 2PZ -0.00300 0.01312 0.00000 0.00000 0.00000 21 3S 0.00080 0.00463 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00486 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00486 24 3PZ -0.00160 0.00865 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00019 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00019 0.00000 0.00000 0.00000 27 4ZZ -0.00019 0.00028 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 -0.00011 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 16 17 18 19 20 16 2 N 1S 2.08119 17 2S -0.18660 0.58907 18 2PX 0.00000 0.00000 0.41780 19 2PY 0.00000 0.00000 0.00000 0.41780 20 2PZ 0.02415 -0.06037 0.00000 0.00000 0.41733 21 3S -0.26074 0.61890 0.00000 0.00000 -0.09063 22 3PX 0.00000 0.00000 0.29625 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.29625 0.00000 24 3PZ 0.01229 -0.03281 0.00000 0.00000 0.26415 25 4XX -0.01063 -0.01110 0.00000 0.00000 -0.00196 26 4YY -0.01063 -0.01110 0.00000 0.00000 -0.00196 27 4ZZ -0.01081 -0.01091 0.00000 0.00000 0.01459 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00685 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00685 0.00000 21 22 23 24 25 21 3S 0.65456 22 3PX 0.00000 0.21006 23 3PY 0.00000 0.00000 0.21006 24 3PZ -0.05122 0.00000 0.00000 0.16771 25 4XX -0.01100 0.00000 0.00000 -0.00133 0.00033 26 4YY -0.01100 0.00000 0.00000 -0.00133 0.00033 27 4ZZ -0.01203 0.00000 0.00000 0.00904 0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00486 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00486 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00033 27 4ZZ 0.00020 0.00078 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00011 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08119 2 2S -0.04147 0.58907 3 2PX 0.00000 0.00000 0.41780 4 2PY 0.00000 0.00000 0.00000 0.41780 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41733 6 3S -0.04481 0.47996 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15384 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15384 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13717 10 4XX -0.00054 -0.00706 0.00000 0.00000 0.00000 11 4YY -0.00054 -0.00706 0.00000 0.00000 0.00000 12 4ZZ -0.00055 -0.00694 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00011 0.00000 0.00000 -0.00001 18 2PX 0.00000 0.00000 0.00059 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00059 0.00000 20 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00648 21 3S 0.00015 -0.00312 0.00000 0.00000 -0.00179 22 3PX 0.00000 0.00000 0.01116 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.01116 0.00000 24 3PZ 0.00015 -0.00296 0.00000 0.00000 0.04183 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 27 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00051 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 6 7 8 9 10 6 3S 0.65456 7 3PX 0.00000 0.21006 8 3PY 0.00000 0.00000 0.21006 9 3PZ 0.00000 0.00000 0.00000 0.16771 10 4XX -0.00738 0.00000 0.00000 0.00000 0.00033 11 4YY -0.00738 0.00000 0.00000 0.00000 0.00011 12 4ZZ -0.00806 0.00000 0.00000 0.00000 0.00007 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 0.00015 0.00000 0.00000 0.00015 0.00000 17 2S -0.00312 0.00000 0.00000 -0.00296 0.00000 18 2PX 0.00000 0.01116 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01116 0.00000 0.00000 20 2PZ -0.00179 0.00000 0.00000 0.04183 -0.00001 21 3S -0.01334 0.00000 0.00000 -0.01205 0.00004 22 3PX 0.00000 0.04070 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04070 0.00000 0.00000 24 3PZ -0.01205 0.00000 0.00000 0.07399 -0.00023 25 4XX 0.00004 0.00000 0.00000 -0.00023 0.00000 26 4YY 0.00004 0.00000 0.00000 -0.00023 0.00000 27 4ZZ 0.00055 0.00000 0.00000 0.00229 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00032 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00032 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00033 12 4ZZ 0.00007 0.00078 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00011 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00010 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 20 2PZ -0.00001 0.00051 0.00000 0.00000 0.00000 21 3S 0.00004 0.00055 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00032 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00032 24 3PZ -0.00023 0.00229 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00003 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 16 17 18 19 20 16 2 N 1S 2.08119 17 2S -0.04147 0.58907 18 2PX 0.00000 0.00000 0.41780 19 2PY 0.00000 0.00000 0.00000 0.41780 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41733 21 3S -0.04481 0.47996 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15384 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15384 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13717 25 4XX -0.00054 -0.00706 0.00000 0.00000 0.00000 26 4YY -0.00054 -0.00706 0.00000 0.00000 0.00000 27 4ZZ -0.00055 -0.00694 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 0.65456 22 3PX 0.00000 0.21006 23 3PY 0.00000 0.00000 0.21006 24 3PZ 0.00000 0.00000 0.00000 0.16771 25 4XX -0.00738 0.00000 0.00000 0.00000 0.00033 26 4YY -0.00738 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.00806 0.00000 0.00000 0.00000 0.00007 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 0.00033 27 4ZZ 0.00007 0.00078 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00011 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 Gross orbital populations: 1 1 1 N 1S 1.99359 2 2S 1.00039 3 2PX 0.58344 4 2PY 0.58344 5 2PZ 0.60150 6 3S 1.03737 7 3PX 0.41609 8 3PY 0.41609 9 3PZ 0.40765 10 4XX -0.01467 11 4YY -0.01467 12 4ZZ -0.01117 13 4XY 0.00000 14 4XZ 0.00048 15 4YZ 0.00048 16 2 N 1S 1.99359 17 2S 1.00039 18 2PX 0.58344 19 2PY 0.58344 20 2PZ 0.60150 21 3S 1.03737 22 3PX 0.41609 23 3PY 0.41609 24 3PZ 0.40765 25 4XX -0.01467 26 4YY -0.01467 27 4ZZ -0.01117 28 4XY 0.00000 29 4XZ 0.00048 30 4YZ 0.00048 Condensed to atoms (all electrons): 1 2 1 N 6.753838 0.246162 2 N 0.246162 6.753838 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): = 78.7131 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= -11.2519 YY= -11.2519 ZZ= -10.4947 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2524 YY= -0.2524 ZZ= 0.5048 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= -9.7725 YYYY= -9.7725 ZZZZ= -79.4400 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2575 XXZZ= -14.8366 YYZZ= -14.8366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.245410116348D+01 E-N=-2.795988531840D+02 KE= 1.073810483030D+02 Symmetry AG KE= 5.170017462523D+01 Symmetry B1G KE= 3.015617175950D-36 Symmetry B2G KE=-1.321278816644D-32 Symmetry B3G KE=-7.788971808149D-33 Symmetry AU KE= 7.373285750134D-36 Symmetry B1U KE= 4.893253144350D+01 Symmetry B2U KE= 3.374171117158D+00 Symmetry B3U KE= 3.374171117158D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.527453 21.979815 2 (SGU)--O -14.527396 21.979384 3 (SGG)--O -0.798781 2.144906 4 (SGU)--O -0.719910 2.486882 5 (SGG)--O -0.351019 1.725366 6 (PIU)--O -0.311394 1.687086 7 (PIU)--O -0.311394 1.687086 8 (PIG)--V -0.216703 1.942159 9 (PIG)--V -0.216703 1.942159 10 (SGU)--V -0.138940 2.299098 11 (PIU)--V 0.599273 2.614537 12 (PIU)--V 0.599273 2.614537 13 (SGG)--V 0.620501 1.871747 14 (SGU)--V 0.623223 2.276918 15 (PIG)--V 0.712240 2.577442 16 (PIG)--V 0.712240 2.577442 17 (SGG)--V 0.760392 2.961403 18 (SGU)--V 0.965329 2.076904 19 (SGG)--V 1.503923 2.625401 20 (PIU)--V 1.602448 2.721819 21 (PIU)--V 1.602448 2.721819 22 (DLTG)--V 1.663620 2.789887 23 (DLTG)--V 1.663623 2.789887 24 (DLTU)--V 1.683167 2.810155 25 (DLTU)--V 1.683170 2.810155 26 (PIG)--V 1.780253 2.930025 27 (PIG)--V 1.780253 2.930025 28 (SGU)--V 2.205656 3.458025 29 (SGG)--V 3.162951 8.516056 30 (SGU)--V 3.325125 8.930960 Total kinetic energy from orbitals= 1.073810483030D+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: hb918_n2_optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 2.00000 -14.49528 2 N 1 S Val( 2S) 1.97996 -0.78039 3 N 1 S Ryd( 3S) 0.00024 0.85078 4 N 1 S Ryd( 4S) 0.00000 3.21852 5 N 1 px Val( 2p) 0.99985 -0.26388 6 N 1 px Ryd( 3p) 0.00003 0.65831 7 N 1 py Val( 2p) 0.99985 -0.26388 8 N 1 py Ryd( 3p) 0.00003 0.65831 9 N 1 pz Val( 2p) 1.01932 -0.25482 10 N 1 pz Ryd( 3p) 0.00016 0.71478 11 N 1 dxy Ryd( 3d) 0.00000 1.67340 12 N 1 dxz Ryd( 3d) 0.00011 1.68863 13 N 1 dyz Ryd( 3d) 0.00011 1.68863 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67339 15 N 1 dz2 Ryd( 3d) 0.00032 1.79822 16 N 2 S Cor( 1S) 2.00000 -14.49528 17 N 2 S Val( 2S) 1.97996 -0.78039 18 N 2 S Ryd( 3S) 0.00024 0.85078 19 N 2 S Ryd( 4S) 0.00000 3.21852 20 N 2 px Val( 2p) 0.99985 -0.26388 21 N 2 px Ryd( 3p) 0.00003 0.65831 22 N 2 py Val( 2p) 0.99985 -0.26388 23 N 2 py Ryd( 3p) 0.00003 0.65831 24 N 2 pz Val( 2p) 1.01932 -0.25482 25 N 2 pz Ryd( 3p) 0.00016 0.71478 26 N 2 dxy Ryd( 3d) 0.00000 1.67340 27 N 2 dxz Ryd( 3d) 0.00011 1.68863 28 N 2 dyz Ryd( 3d) 0.00011 1.68863 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67339 30 N 2 dz2 Ryd( 3d) 0.00032 1.79822 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 2.00000 4.99899 0.00102 7.00000 N 2 0.00000 2.00000 4.99899 0.00102 7.00000 ======================================================================= * Total * 0.00000 4.00000 9.99797 0.00203 14.00000 Natural Population -------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 9.99797 ( 99.9797% of 10) Natural Minimal Basis 13.99797 ( 99.9855% of 14) Natural Rydberg Basis 0.00203 ( 0.0145% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.98)2p( 3.02) N 2 [core]2S( 1.98)2p( 3.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99984 0.00016 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 9.99985 ( 99.998% of 10) ================== ============================ Total Lewis 13.99984 ( 99.999% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00016 ( 0.001% of 14) ================== ============================ Total non-Lewis 0.00016 ( 0.001% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 2.02%)p48.60( 97.95%)d 0.02( 0.03%) 0.0000 -0.1413 0.0142 -0.0001 0.0000 0.0000 0.0000 0.0000 0.9897 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0177 ( 50.00%) 0.7071* N 2 s( 2.02%)p48.60( 97.95%)d 0.02( 0.03%) 0.0000 -0.1413 0.0142 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.9897 -0.0112 0.0000 0.0000 0.0000 0.0000 -0.0177 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 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( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0107 0.0000 0.0000 4. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99992) LP ( 1) N 1 s( 98.00%)p 0.02( 2.00%)d 0.00( 0.00%) 0.0000 0.9900 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.1413 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0007 7. (1.99992) LP ( 1) N 2 s( 98.00%)p 0.02( 2.00%)d 0.00( 0.00%) 0.0000 0.9900 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1413 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0007 8. (0.00008) RY*( 1) N 1 s( 45.08%)p 1.02( 45.82%)d 0.20( 9.10%) 9. (0.00000) RY*( 2) N 1 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) N 1 s( 50.45%)p 0.98( 49.55%)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( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 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( 4.50%)p 1.03( 4.64%)d20.19( 90.86%) 18. (0.00008) RY*( 1) N 2 s( 45.08%)p 1.02( 45.82%)d 0.20( 9.10%) 19. (0.00000) RY*( 2) N 2 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) N 2 s( 50.45%)p 0.98( 49.55%)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( 0.01%)d99.99( 99.99%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 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( 4.50%)p 1.03( 4.64%)d20.19( 90.86%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 2.02%)p48.60( 97.95%)d 0.02( 0.03%) ( 50.00%) -0.7071* N 2 s( 2.02%)p48.60( 97.95%)d 0.02( 0.03%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 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 None above threshold 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 -0.38910 2. BD ( 2) N 1 - N 2 2.00000 -0.31139 3. BD ( 3) N 1 - N 2 2.00000 -0.31139 4. CR ( 1) N 1 2.00000 -14.49528 5. CR ( 1) N 2 2.00000 -14.49528 6. LP ( 1) N 1 1.99992 -0.77237 7. LP ( 1) N 2 1.99992 -0.77237 8. RY*( 1) N 1 0.00008 0.74144 9. RY*( 2) N 1 0.00000 3.21770 10. RY*( 3) N 1 0.00000 0.65834 11. RY*( 4) N 1 0.00000 0.65834 12. RY*( 5) N 1 0.00000 0.87054 13. RY*( 6) N 1 0.00000 1.67340 14. RY*( 7) N 1 0.00000 1.68850 15. RY*( 8) N 1 0.00000 1.68850 16. RY*( 9) N 1 0.00000 1.67339 17. RY*( 10) N 1 0.00000 1.75177 18. RY*( 1) N 2 0.00008 0.74144 19. RY*( 2) N 2 0.00000 3.21770 20. RY*( 3) N 2 0.00000 0.65834 21. RY*( 4) N 2 0.00000 0.65834 22. RY*( 5) N 2 0.00000 0.87054 23. RY*( 6) N 2 0.00000 1.67340 24. RY*( 7) N 2 0.00000 1.68850 25. RY*( 8) N 2 0.00000 1.68850 26. RY*( 9) N 2 0.00000 1.67339 27. RY*( 10) N 2 0.00000 1.75177 28. BD*( 1) N 1 - N 2 0.00000 -0.13490 29. BD*( 2) N 1 - N 2 0.00000 -0.21617 30. BD*( 3) N 1 - N 2 0.00000 -0.21617 ------------------------------- Total Lewis 13.99984 ( 99.9989%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00016 ( 0.0011%) ------------------------------- 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 0.000000000 0.000000000 0.174576056 2 7 0.000000000 0.000000000 -0.174576056 ------------------------------------------------------------------- Cartesian Forces: Max 0.174576056 RMS 0.100791533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174576056 RMS 0.174576056 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 0.07495 ITU= 0 Eigenvalues --- 0.07495 RFO step: Lambda=-1.41078294D-01 EMin= 7.49492650D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 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 9.18D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93445 -0.17458 0.00000 -0.30000 -0.30000 3.63445 Item Value Threshold Converged? Maximum Force 0.174576 0.000450 NO RMS Force 0.174576 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-4.900010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.961633 2 7 0 0.000000 0.000000 0.961633 --------------------------------------------------------------------- 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 0.961633 2 7 0 0.000000 0.000000 -0.961633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 19.5139363 19.5139363 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 13.4821063671 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= 5.99D-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: "\\icnas1.cc.ic.ac.uk\hb918\1styearlab\hb918_n2_optf_pop.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=995061. 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) = -109.116622595 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0164 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 0.000000000 0.000000000 0.213294808 2 7 0.000000000 0.000000000 -0.213294808 ------------------------------------------------------------------- Cartesian Forces: Max 0.213294808 RMS 0.123145815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.213294808 RMS 0.213294808 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= -5.80D-02 DEPred=-4.90D-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 -0.12906 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.12906 RFO step: Lambda=-2.87374154D-01 EMin=-1.29062507D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63445 -0.21329 0.00000 -0.50454 -0.50454 3.12991 Item Value Threshold Converged? Maximum Force 0.213295 0.000450 NO RMS Force 0.213295 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.240423D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.828138 2 7 0 0.000000 0.000000 0.828138 --------------------------------------------------------------------- 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 0.828138 2 7 0 0.000000 0.000000 -0.828138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.3122570 26.3122570 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 15.6554068651 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= 3.56D-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: "\\icnas1.cc.ic.ac.uk\hb918\1styearlab\hb918_n2_optf_pop.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=995061. 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) = -109.242584217 A.U. after 10 cycles NFock= 10 Conv=0.23D-09 -V/T= 2.0173 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 0.000000000 0.000000000 0.286532248 2 7 0.000000000 0.000000000 -0.286532248 ------------------------------------------------------------------- Cartesian Forces: Max 0.286532248 RMS 0.165429470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.286532248 RMS 0.286532248 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= -1.26D-01 DEPred=-1.24D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 1.02D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.14516 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.14516 RFO step: Lambda=-3.68160200D-01 EMin=-1.45157473D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.60D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12991 -0.28653 0.00000 -0.84853 -0.84853 2.28138 Item Value Threshold Converged? Maximum Force 0.286532 0.000450 NO RMS Force 0.286532 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-2.953874D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.603627 2 7 0 0.000000 0.000000 0.603627 --------------------------------------------------------------------- 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 0.603627 2 7 0 0.000000 0.000000 -0.603627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.5251648 49.5251648 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 21.4782192750 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= 9.53D-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: "\\icnas1.cc.ic.ac.uk\hb918\1styearlab\hb918_n2_optf_pop.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=995061. 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) = -109.500782502 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0138 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 0.000000000 0.000000000 0.214875778 2 7 0.000000000 0.000000000 -0.214875778 ------------------------------------------------------------------- Cartesian Forces: Max 0.214875778 RMS 0.124058588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.214875778 RMS 0.214875778 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.58D-01 DEPred=-2.95D-01 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 8.74D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.08445 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.08445 RFO step: Lambda= 0.00000000D+00 EMin= 8.44479597D-02 Quartic linear search produced a step of 0.40944. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.14741797 Iteration 2 RMS(Cart)= 0.10424025 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28138 -0.21488 -0.34742 0.00000 -0.34742 1.93396 Item Value Threshold Converged? Maximum Force 0.214876 0.000450 NO RMS Force 0.214876 0.000300 NO Maximum Displacement 0.173709 0.001800 NO RMS Displacement 0.245662 0.001200 NO Predicted change in Energy=-6.955530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.511705 2 7 0 0.000000 0.000000 0.511705 --------------------------------------------------------------------- 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 0.511705 2 7 0 0.000000 0.000000 -0.511705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 68.9168217 68.9168217 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 25.3365762159 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= 4.37D-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: "\\icnas1.cc.ic.ac.uk\hb918\1styearlab\hb918_n2_optf_pop.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) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (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=995061. 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) = -109.500608073 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0043 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 0.000000000 0.000000000 -0.334272200 2 7 0.000000000 0.000000000 0.334272200 ------------------------------------------------------------------- Cartesian Forces: Max 0.334272200 RMS 0.192992145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.334272200 RMS 0.334272200 Search for a local minimum. Step number 5 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 5 4 DE= 1.74D-04 DEPred=-6.96D-02 R=-2.51D-03 Trust test=-2.51D-03 RLast= 3.47D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R1 1.58066 ITU= -1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.44694. Iteration 1 RMS(Cart)= 0.10979589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.75D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93396 0.33427 0.15527 0.00000 0.15527 2.08924 Item Value Threshold Converged? Maximum Force 0.334272 0.000450 NO RMS Force 0.334272 0.000300 NO Maximum Displacement 0.077637 0.001800 NO RMS Displacement 0.109796 0.001200 NO Predicted change in Energy=-3.267462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.552789 2 7 0 0.000000 0.000000 0.552789 --------------------------------------------------------------------- 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 0.552789 2 7 0 0.000000 0.000000 -0.552789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0535208 59.0535208 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 23.4535293206 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= 6.35D-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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hb918\1styearlab\hb918_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (SGG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (?A) (PIG) (PIG) (DLTU) (?A) (?A) (DLTU) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524128658 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -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 0.000000000 0.000000000 0.000240606 2 7 0.000000000 0.000000000 -0.000240606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240606 RMS 0.000138914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000240606 RMS 0.000240606 Search for a local minimum. Step number 6 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 5 6 The second derivative matrix: R1 R1 2.15433 ITU= 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 2.15433 RFO step: Lambda= 0.00000000D+00 EMin= 2.15432720D+00 Quartic linear search produced a step of -0.00098. Iteration 1 RMS(Cart)= 0.00010751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.66D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08924 -0.00024 -0.00015 0.00000 -0.00015 2.08909 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000241 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.168147D-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 0.000000 0.000000 -0.552789 2 7 0 0.000000 0.000000 0.552789 --------------------------------------------------------------------- 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 0.552789 2 7 0 0.000000 0.000000 -0.552789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0535208 59.0535208 ********************************************************************** 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 -14.44514 -1.12379 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02416 -0.02416 0.41363 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75114 0.75114 0.78511 Alpha virt. eigenvalues -- 1.23883 1.44994 1.44994 1.54793 1.54793 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40427 2.59362 2.59362 Alpha virt. eigenvalues -- 2.81658 3.28938 3.58811 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44514 -1.12379 -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 0.33250 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.30852 5 2PZ -0.00120 -0.00217 -0.22968 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 0.17171 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.15932 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 -0.02843 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02638 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 0.33250 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.30852 20 2PZ 0.00120 -0.00217 0.22968 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 0.17171 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.15932 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 0.02843 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02638 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02416 -0.02416 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 0.30852 0.00000 -0.34677 0.36689 0.00000 4 2PY 0.33250 0.00000 0.36689 0.34677 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12341 6 3S 0.00000 0.34073 0.00000 0.00000 3.85197 7 3PX 0.15932 0.00000 -0.38432 0.40661 0.00000 8 3PY 0.17171 0.00000 0.40661 0.38432 0.00000 9 3PZ 0.00000 0.19463 0.00000 0.00000 -2.58313 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 -0.02638 0.00000 -0.00909 0.00962 0.00000 15 4YZ -0.02843 0.00000 0.00962 0.00909 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 0.30852 0.00000 0.34677 -0.36689 0.00000 19 2PY 0.33250 0.00000 -0.36689 -0.34677 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12341 21 3S 0.00000 0.34073 0.00000 0.00000 -3.85197 22 3PX 0.15932 0.00000 0.38432 -0.40661 0.00000 23 3PY 0.17171 0.00000 -0.40661 -0.38432 0.00000 24 3PZ 0.00000 -0.19463 0.00000 0.00000 -2.58313 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 0.02638 0.00000 -0.00909 0.00962 0.00000 30 4YZ 0.02843 0.00000 0.00962 0.00909 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 0.46000 0.00000 0.00000 -0.73275 0.00000 3 2PX 0.00000 0.28569 0.56472 0.00000 0.17380 4 2PY 0.00000 0.56472 -0.28569 0.00000 -0.66307 5 2PZ -0.36273 0.00000 0.00000 -0.37664 0.00000 6 3S -0.31168 0.00000 0.00000 1.03738 0.00000 7 3PX 0.00000 -0.28335 -0.56009 0.00000 -0.30851 8 3PY 0.00000 -0.56009 0.28335 0.00000 1.17701 9 3PZ 0.89031 0.00000 0.00000 0.38373 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 0.15524 0.00000 0.00000 -0.17381 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03752 -0.07416 0.00000 0.01189 15 4YZ 0.00000 -0.07416 0.03752 0.00000 -0.04538 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.46000 0.00000 0.00000 -0.73275 0.00000 18 2PX 0.00000 0.28569 0.56472 0.00000 -0.17380 19 2PY 0.00000 0.56472 -0.28569 0.00000 0.66307 20 2PZ 0.36273 0.00000 0.00000 0.37664 0.00000 21 3S -0.31168 0.00000 0.00000 1.03738 0.00000 22 3PX 0.00000 -0.28335 -0.56009 0.00000 0.30851 23 3PY 0.00000 -0.56009 0.28335 0.00000 -1.17701 24 3PZ -0.89031 0.00000 0.00000 -0.38373 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 0.15524 0.00000 0.00000 -0.17381 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03752 0.07416 0.00000 0.01189 30 4YZ 0.00000 0.07416 -0.03752 0.00000 -0.04538 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75114 0.78511 1.23883 1.44994 1.44994 1 1 N 1S 0.00000 -0.06535 -0.02258 0.00000 0.00000 2 2S 0.00000 -0.24413 -1.27264 0.00000 0.00000 3 2PX -0.66307 0.00000 0.00000 0.00000 0.00000 4 2PY -0.17380 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72861 0.28301 0.00000 0.00000 6 3S 0.00000 1.24119 6.89611 0.00000 0.00000 7 3PX 1.17701 0.00000 0.00000 0.00000 0.00000 8 3PY 0.30851 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01646 -3.12419 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 0.01050 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ -0.04538 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.01189 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 0.24413 1.27264 0.00000 0.00000 18 2PX 0.66307 0.00000 0.00000 0.00000 0.00000 19 2PY 0.17380 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72861 0.28301 0.00000 0.00000 21 3S 0.00000 -1.24119 -6.89611 0.00000 0.00000 22 3PX -1.17701 0.00000 0.00000 0.00000 0.00000 23 3PY -0.30851 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01646 -3.12419 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 -0.01050 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ -0.04538 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01189 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54793 1.54793 1.93897 1.93897 2.40427 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 0.01192 0.26198 0.00000 0.00000 0.00000 4 2PY 0.26198 -0.01192 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33729 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 7 3PX -0.00252 -0.05538 0.00000 0.00000 0.00000 8 3PY -0.05538 0.00252 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56330 10 4XX 0.00000 0.00000 0.00000 0.67399 0.66671 11 4YY 0.00000 0.00000 0.00000 -0.67399 0.66671 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77825 0.00000 0.00000 14 4XZ 0.02723 0.59854 0.00000 0.00000 0.00000 15 4YZ 0.59854 -0.02723 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 0.01192 0.26198 0.00000 0.00000 0.00000 19 2PY 0.26198 -0.01192 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33729 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 22 3PX -0.00252 -0.05538 0.00000 0.00000 0.00000 23 3PY -0.05538 0.00252 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56330 25 4XX 0.00000 0.00000 0.00000 -0.67399 0.66671 26 4YY 0.00000 0.00000 0.00000 0.67399 0.66671 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77825 0.00000 0.00000 29 4XZ -0.02723 -0.59854 0.00000 0.00000 0.00000 30 4YZ -0.59854 0.02723 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59362 2.59362 2.81658 3.28938 3.58811 1 1 N 1S 0.00000 0.00000 0.00110 -0.24615 -0.35226 2 2S 0.00000 0.00000 0.43760 1.27457 0.54809 3 2PX -0.23267 -0.02884 0.00000 0.00000 0.00000 4 2PY 0.02884 -0.23267 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08720 -0.13974 0.41620 6 3S 0.00000 0.00000 3.22481 0.81717 3.95440 7 3PX -0.47976 -0.05947 0.00000 0.00000 0.00000 8 3PY 0.05947 -0.47976 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72700 0.05296 -1.23960 10 4XX 0.00000 0.00000 -0.49822 -0.79692 -1.08153 11 4YY 0.00000 0.00000 -0.49822 -0.79692 -1.08153 12 4ZZ 0.00000 0.00000 1.34848 -1.09195 -1.19449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.09949 0.13628 0.00000 0.00000 0.00000 15 4YZ -0.13628 1.09949 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00110 -0.24615 0.35226 17 2S 0.00000 0.00000 -0.43760 1.27457 -0.54809 18 2PX 0.23267 0.02884 0.00000 0.00000 0.00000 19 2PY -0.02884 0.23267 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08720 0.13974 0.41620 21 3S 0.00000 0.00000 -3.22481 0.81717 -3.95440 22 3PX 0.47976 0.05947 0.00000 0.00000 0.00000 23 3PY -0.05947 0.47976 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72700 -0.05296 -1.23960 25 4XX 0.00000 0.00000 0.49822 -0.79692 1.08153 26 4YY 0.00000 0.00000 0.49822 -0.79692 1.08153 27 4ZZ 0.00000 0.00000 -1.34848 -1.09195 1.19449 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.09949 0.13628 0.00000 0.00000 0.00000 30 4YZ -0.13628 1.09949 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 -0.05093 0.08421 0.00000 0.00000 0.61853 6 3S -0.25414 0.56013 0.00000 0.00000 0.45425 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 0.05093 -0.08421 0.00000 0.00000 0.61853 21 3S -0.25414 0.56013 0.00000 0.00000 -0.45425 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 0.11035 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11035 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 0.05126 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05126 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05972 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 -0.05972 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 0.11035 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11035 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 0.88937 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 0.88937 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 6.450434 0.549566 2 N 0.549566 6.450434 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): = 38.8494 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= -10.0492 YY= -10.0492 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= -8.0066 YYYY= -8.0066 ZZZZ= -30.5700 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6689 XXZZ= -6.0692 YYZZ= -6.0692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345352932064D+01 E-N=-3.026309826064D+02 KE= 1.084736181700D+02 Symmetry AG KE= 5.302651790643D+01 Symmetry B1G KE= 9.933646758946D-31 Symmetry B2G KE= 8.368624417699D-18 Symmetry B3G KE= 1.838412303421D-17 Symmetry AU KE= 5.243512103537D-31 Symmetry B1U KE= 4.865770149833D+01 Symmetry B2U KE= 3.394699382610D+00 Symmetry B3U KE= 3.394699382610D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446783 21.954613 2 (SGU)--O -14.445137 21.970866 3 (SGG)--O -1.123788 2.539724 4 (SGU)--O -0.553444 2.357984 5 (PIU)--O -0.462375 1.697350 6 (PIU)--O -0.462375 1.697350 7 (SGG)--O -0.426872 2.018922 8 (PIG)--V -0.024157 2.078665 9 (PIG)--V -0.024157 2.078665 10 (SGU)--V 0.413626 1.621877 11 (SGG)--V 0.591072 1.502037 12 (PIU)--V 0.605915 2.341553 13 (PIU)--V 0.605915 2.341553 14 (SGG)--V 0.640049 2.074524 15 (PIG)--V 0.751141 2.680711 16 (PIG)--V 0.751141 2.680711 17 (SGU)--V 0.785106 3.559814 18 (SGU)--V 1.238831 2.872435 19 (DLTG)--V 1.449937 2.592500 20 (DLTG)--V 1.449937 2.592500 21 (PIU)--V 1.547932 2.994261 22 (PIU)--V 1.547932 2.994261 23 (DLTU)--V 1.938965 3.095211 24 (DLTU)--V 1.938965 3.095211 25 (SGG)--V 2.404271 4.077815 26 (PIG)--V 2.593616 3.925133 27 (PIG)--V 2.593616 3.925133 28 (SGU)--V 2.816579 5.872039 29 (SGG)--V 3.289383 8.513103 30 (SGU)--V 3.588115 9.618577 Total kinetic energy from orbitals= 1.084736181700D+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: hb918_n2_optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23061 2 N 1 S Val( 2S) 1.62486 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91128 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) 1.34162 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62729 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05431 13 N 1 dyz Ryd( 3d) 0.00455 2.05431 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55308 16 N 2 S Cor( 1S) 1.99975 -14.23061 17 N 2 S Val( 2S) 1.62486 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91128 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) 1.34162 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62729 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05431 28 N 2 dyz Ryd( 3d) 0.00455 2.05431 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55308 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 0.08587 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91413 ( 99.3866% of 14) Natural Rydberg Basis 0.08587 ( 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 0.6033 -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 -0.6033 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( 8.17%)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( 8.17%)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 -1.24047 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 -14.23130 18(v) 5. CR ( 1) N 2 1.99975 -14.23130 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 0.73198 9. RY*( 2) N 1 0.00004 1.44203 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 2.05047 15. RY*( 8) N 1 0.00000 2.05047 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91867 18. RY*( 1) N 2 0.00653 0.73198 19. RY*( 2) N 2 0.00004 1.44203 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 2.05047 25. RY*( 8) N 2 0.00000 2.05047 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91867 28. BD*( 1) N 1 - N 2 0.00000 0.89811 29. BD*( 2) N 1 - N 2 0.00000 0.02496 30. BD*( 3) N 1 - N 2 0.00000 0.02496 ------------------------------- 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-SKLB-L4-011|FOpt|RB3LYP|6-31G(d,p)|N2|HB918|20-M ar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||hb918_n2_optimisation||0,1|N,0.,0.,-0.55278 85135|N,0.,0.,0.5527885135||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1 09.5241287|RMSD=7.014e-009|RMSF=1.389e-004|Dipole=0.,0.,0.|Quadrupole= 0.3860958,0.3860958,-0.7721916,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 16:04:06 2019. 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: "\\icnas1.cc.ic.ac.uk\hb918\1styearlab\hb918_n2_optf_pop.chk" --------------------- hb918_n2_optimisation --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.5527885135 N,0,0.,0.,0.5527885135 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 0.000000 0.000000 -0.552789 2 7 0 0.000000 0.000000 0.552789 --------------------------------------------------------------------- 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 0.552789 2 7 0 0.000000 0.000000 -0.552789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0535208 59.0535208 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 23.4535293206 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= 6.35D-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: "\\icnas1.cc.ic.ac.uk\hb918\1styearlab\hb918_n2_optf_pop.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=995061. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -109.524128658 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -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 canonical form, NReq=968350. 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 2.23D+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= 8.94D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.13D-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= 4.44D-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 -14.44514 -1.12379 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02416 -0.02416 0.41363 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75114 0.75114 0.78511 Alpha virt. eigenvalues -- 1.23883 1.44994 1.44994 1.54793 1.54793 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40427 2.59362 2.59362 Alpha virt. eigenvalues -- 2.81658 3.28938 3.58811 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44514 -1.12379 -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 0.15253 4 2PY 0.00000 0.00000 0.00000 0.00000 0.42717 5 2PZ -0.00120 -0.00217 -0.22968 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 0.07877 8 3PY 0.00000 0.00000 0.00000 0.00000 0.22059 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 -0.01304 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03652 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 0.15253 19 2PY 0.00000 0.00000 0.00000 0.00000 0.42717 20 2PZ 0.00120 -0.00217 0.22968 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 0.07877 23 3PY 0.00000 0.00000 0.00000 0.00000 0.22059 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 0.01304 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03652 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02416 -0.02416 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 0.42717 0.00000 0.36236 -0.35150 0.00000 4 2PY -0.15253 0.00000 0.35150 0.36236 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12341 6 3S 0.00000 0.34073 0.00000 0.00000 3.85197 7 3PX 0.22059 0.00000 0.40160 -0.38955 0.00000 8 3PY -0.07877 0.00000 0.38955 0.40160 0.00000 9 3PZ 0.00000 0.19463 0.00000 0.00000 -2.58313 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 -0.03652 0.00000 0.00950 -0.00921 0.00000 15 4YZ 0.01304 0.00000 0.00921 0.00950 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 0.42717 0.00000 -0.36236 0.35150 0.00000 19 2PY -0.15253 0.00000 -0.35150 -0.36236 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12341 21 3S 0.00000 0.34073 0.00000 0.00000 -3.85197 22 3PX 0.22059 0.00000 -0.40160 0.38955 0.00000 23 3PY -0.07877 0.00000 -0.38955 -0.40160 0.00000 24 3PZ 0.00000 -0.19463 0.00000 0.00000 -2.58313 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 0.03652 0.00000 0.00950 -0.00921 0.00000 30 4YZ -0.01304 0.00000 0.00921 0.00950 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 0.46000 0.00000 0.00000 -0.73275 0.00000 3 2PX 0.00000 -0.36786 0.51498 0.00000 -0.63365 4 2PY 0.00000 0.51498 0.36786 0.00000 0.26146 5 2PZ -0.36273 0.00000 0.00000 -0.37664 0.00000 6 3S -0.31168 0.00000 0.00000 1.03738 0.00000 7 3PX 0.00000 0.36484 -0.51076 0.00000 1.12478 8 3PY 0.00000 -0.51076 -0.36484 0.00000 -0.46411 9 3PZ 0.89031 0.00000 0.00000 0.38373 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 0.15524 0.00000 0.00000 -0.17381 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.04831 -0.06763 0.00000 -0.04336 15 4YZ 0.00000 -0.06763 -0.04831 0.00000 0.01789 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.46000 0.00000 0.00000 -0.73275 0.00000 18 2PX 0.00000 -0.36786 0.51498 0.00000 0.63365 19 2PY 0.00000 0.51498 0.36786 0.00000 -0.26146 20 2PZ 0.36273 0.00000 0.00000 0.37664 0.00000 21 3S -0.31168 0.00000 0.00000 1.03738 0.00000 22 3PX 0.00000 0.36484 -0.51076 0.00000 -1.12478 23 3PY 0.00000 -0.51076 -0.36484 0.00000 0.46411 24 3PZ -0.89031 0.00000 0.00000 -0.38373 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 0.15524 0.00000 0.00000 -0.17381 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.04831 0.06763 0.00000 -0.04336 30 4YZ 0.00000 0.06763 0.04831 0.00000 0.01789 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75114 0.78511 1.23883 1.44994 1.44994 1 1 N 1S 0.00000 -0.06535 -0.02258 0.00000 0.00000 2 2S 0.00000 -0.24413 -1.27264 0.00000 0.00000 3 2PX -0.26146 0.00000 0.00000 0.00000 0.00000 4 2PY -0.63365 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72861 0.28301 0.00000 0.00000 6 3S 0.00000 1.24119 6.89611 0.00000 0.00000 7 3PX 0.46411 0.00000 0.00000 0.00000 0.00000 8 3PY 1.12478 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01646 -3.12419 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 0.01050 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ -0.01789 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04336 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 0.24413 1.27264 0.00000 0.00000 18 2PX 0.26146 0.00000 0.00000 0.00000 0.00000 19 2PY 0.63365 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72861 0.28301 0.00000 0.00000 21 3S 0.00000 -1.24119 -6.89611 0.00000 0.00000 22 3PX -0.46411 0.00000 0.00000 0.00000 0.00000 23 3PY -1.12478 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01646 -3.12419 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 -0.01050 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ -0.01789 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04336 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54793 1.54793 1.93897 1.93897 2.40427 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 0.24708 0.08792 0.00000 0.00000 0.00000 4 2PY -0.08792 0.24708 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33729 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 7 3PX -0.05223 -0.01858 0.00000 0.00000 0.00000 8 3PY 0.01858 -0.05223 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56330 10 4XX 0.00000 0.00000 0.00000 0.67399 0.66671 11 4YY 0.00000 0.00000 0.00000 -0.67399 0.66671 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77825 0.00000 0.00000 14 4XZ 0.56449 0.20086 0.00000 0.00000 0.00000 15 4YZ -0.20086 0.56449 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 0.24708 0.08792 0.00000 0.00000 0.00000 19 2PY -0.08792 0.24708 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33729 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 22 3PX -0.05223 -0.01858 0.00000 0.00000 0.00000 23 3PY 0.01858 -0.05223 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56330 25 4XX 0.00000 0.00000 0.00000 -0.67399 0.66671 26 4YY 0.00000 0.00000 0.00000 0.67399 0.66671 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77825 0.00000 0.00000 29 4XZ -0.56449 -0.20086 0.00000 0.00000 0.00000 30 4YZ 0.20086 -0.56449 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59362 2.59362 2.81658 3.28938 3.58811 1 1 N 1S 0.00000 0.00000 0.00110 -0.24615 -0.35226 2 2S 0.00000 0.00000 0.43760 1.27457 0.54809 3 2PX -0.22188 -0.07576 0.00000 0.00000 0.00000 4 2PY 0.07576 -0.22188 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08720 -0.13974 0.41620 6 3S 0.00000 0.00000 3.22481 0.81717 3.95440 7 3PX -0.45749 -0.15622 0.00000 0.00000 0.00000 8 3PY 0.15622 -0.45749 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72700 0.05296 -1.23960 10 4XX 0.00000 0.00000 -0.49822 -0.79692 -1.08153 11 4YY 0.00000 0.00000 -0.49822 -0.79692 -1.08153 12 4ZZ 0.00000 0.00000 1.34848 -1.09195 -1.19449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.04846 0.35802 0.00000 0.00000 0.00000 15 4YZ -0.35802 1.04846 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00110 -0.24615 0.35226 17 2S 0.00000 0.00000 -0.43760 1.27457 -0.54809 18 2PX 0.22188 0.07576 0.00000 0.00000 0.00000 19 2PY -0.07576 0.22188 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08720 0.13974 0.41620 21 3S 0.00000 0.00000 -3.22481 0.81717 -3.95440 22 3PX 0.45749 0.15622 0.00000 0.00000 0.00000 23 3PY -0.15622 0.45749 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72700 -0.05296 -1.23960 25 4XX 0.00000 0.00000 0.49822 -0.79692 1.08153 26 4YY 0.00000 0.00000 0.49822 -0.79692 1.08153 27 4ZZ 0.00000 0.00000 -1.34848 -1.09195 1.19449 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.04846 0.35802 0.00000 0.00000 0.00000 30 4YZ -0.35802 1.04846 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 -0.05093 0.08421 0.00000 0.00000 0.61853 6 3S -0.25414 0.56013 0.00000 0.00000 0.45425 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 0.05093 -0.08421 0.00000 0.00000 0.61853 21 3S -0.25414 0.56013 0.00000 0.00000 -0.45425 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 0.11035 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11035 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 0.05126 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05126 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05972 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 -0.05972 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 0.11035 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11035 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 0.88937 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 0.88937 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 6.450434 0.549566 2 N 0.549566 6.450434 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): = 38.8494 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= -10.0492 YY= -10.0492 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= -8.0066 YYYY= -8.0066 ZZZZ= -30.5700 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6689 XXZZ= -6.0692 YYZZ= -6.0692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345352932064D+01 E-N=-3.026309837950D+02 KE= 1.084736187457D+02 Symmetry AG KE= 5.302651810189D+01 Symmetry B1G KE= 2.522379293878D-31 Symmetry B2G KE=-2.082067491332D-16 Symmetry B3G KE=-7.340653094538D-17 Symmetry AU KE= 3.120445470355D-30 Symmetry B1U KE= 4.865770164891D+01 Symmetry B2U KE= 3.394699497472D+00 Symmetry B3U KE= 3.394699497472D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446783 21.954613 2 (SGU)--O -14.445137 21.970866 3 (SGG)--O -1.123788 2.539724 4 (SGU)--O -0.553444 2.357984 5 (PIU)--O -0.462375 1.697350 6 (PIU)--O -0.462375 1.697350 7 (SGG)--O -0.426872 2.018923 8 (PIG)--V -0.024157 2.078665 9 (PIG)--V -0.024157 2.078665 10 (SGU)--V 0.413626 1.621877 11 (SGG)--V 0.591072 1.502037 12 (PIU)--V 0.605915 2.341553 13 (PIU)--V 0.605915 2.341553 14 (SGG)--V 0.640049 2.074524 15 (PIG)--V 0.751141 2.680711 16 (PIG)--V 0.751141 2.680711 17 (SGU)--V 0.785106 3.559814 18 (SGU)--V 1.238831 2.872435 19 (DLTG)--V 1.449937 2.592500 20 (DLTG)--V 1.449937 2.592500 21 (PIU)--V 1.547932 2.994261 22 (PIU)--V 1.547932 2.994261 23 (DLTU)--V 1.938965 3.095211 24 (DLTU)--V 1.938965 3.095211 25 (SGG)--V 2.404271 4.077815 26 (PIG)--V 2.593616 3.925133 27 (PIG)--V 2.593616 3.925133 28 (SGU)--V 2.816579 5.872039 29 (SGG)--V 3.289383 8.513103 30 (SGU)--V 3.588115 9.618577 Total kinetic energy from orbitals= 1.084736187457D+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 27.347 ******************************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: hb918_n2_optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23061 2 N 1 S Val( 2S) 1.62486 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91128 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) 1.34162 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62729 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05431 13 N 1 dyz Ryd( 3d) 0.00455 2.05431 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55308 16 N 2 S Cor( 1S) 1.99975 -14.23061 17 N 2 S Val( 2S) 1.62486 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91128 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) 1.34162 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62729 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05431 28 N 2 dyz Ryd( 3d) 0.00455 2.05431 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55308 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 0.08587 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91413 ( 99.3866% of 14) Natural Rydberg Basis 0.08587 ( 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 0.6033 -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 -0.6033 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( 8.17%)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( 8.17%)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 -1.24047 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 -14.23130 18(v) 5. CR ( 1) N 2 1.99975 -14.23130 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 0.73198 9. RY*( 2) N 1 0.00004 1.44203 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 2.05047 15. RY*( 8) N 1 0.00000 2.05047 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91867 18. RY*( 1) N 2 0.00653 0.73198 19. RY*( 2) N 2 0.00004 1.44203 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 2.05047 25. RY*( 8) N 2 0.00000 2.05047 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91867 28. BD*( 1) N 1 - N 2 0.00000 0.89811 29. BD*( 2) N 1 - N 2 0.00000 0.02496 30. BD*( 3) N 1 - N 2 0.00000 0.02496 ------------------------------- 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 --- -0.0007 0.0005 0.0005 21.3428 21.3428 2456.6309 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 -- 2456.6309 Red. masses -- 14.0031 Frc consts -- 49.7913 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 30.56111 30.56111 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) 2.83412 Rotational constant (GHZ): 59.053521 Zero-point vibrational energy 14693.9 (Joules/Mol) 3.51193 (Kcal/Mol) Vibrational temperatures: 3534.54 (Kelvin) Zero-point correction= 0.005597 (Hartree/Particle) Thermal correction to Energy= 0.007957 Thermal correction to Enthalpy= 0.008901 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 0.816706D+06 5.912066 13.613034 Total V=0 0.306426D+09 8.486325 19.540486 Vib (Bot) 0.266528D-02 -2.574257 -5.927445 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 0.526001D+02 1.720987 3.962719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000240539 2 7 0.000000000 0.000000000 -0.000240539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240539 RMS 0.000138875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240539 RMS 0.000240539 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 1.59906 ITU= 0 Eigenvalues --- 1.59906 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.61D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08924 -0.00024 0.00000 -0.00015 -0.00015 2.08909 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000241 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.809156D-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-SKLB-L4-011|Freq|RB3LYP|6-31G(d,p)|N2|HB918|20-M ar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||hb918_n2_optimisation||0,1|N,0.,0.,-0.5527885135|N,0.,0., 0.5527885135||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMS D=3.112e-009|RMSF=1.389e-004|ZeroPoint=0.0055966|Thermal=0.0079572|Dip ole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.|Polar=6.137985,0.,6.137985,0.,0.,13.3352835|PG=D*H [C*(N1.N1) ]|NImag=0||0.00012069,0.,0.00012069,0.,0.,1.59905962,-0.00012069,0.,0. ,0.00012069,0.,-0.00012069,0.,0.,0.00012069,0.,0.,-1.59905962,0.,0.,1. 59905962||0.,0.,-0.00024054,0.,0.,0.00024054|||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 16:04:35 2019.