Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3852. 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. 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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 28-Feb-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xfg17\Desktop\1styearlab\xfg17_n2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- n2 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.83069 N 0. 0. -0.83069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6614 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 0.830691 2 7 0 0.000000 0.000000 -0.830691 --------------------------------------------------------------------- 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 0.830691 2 7 0 0.000000 0.000000 -0.830691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 26.1507732 26.1507732 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 15.6072926667 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= 3.60D-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) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (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) = -109.239826143 A.U. after 9 cycles NFock= 9 Conv=0.55D-09 -V/T= 2.0173 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.52022 -14.52010 -0.87396 -0.67478 -0.39093 Alpha occ. eigenvalues -- -0.34880 -0.34880 Alpha virt. eigenvalues -- -0.17894 -0.17894 -0.00353 0.60563 0.62018 Alpha virt. eigenvalues -- 0.62230 0.62230 0.71581 0.71581 0.76609 Alpha virt. eigenvalues -- 1.00575 1.44725 1.44725 1.61652 1.61652 Alpha virt. eigenvalues -- 1.62206 1.72557 1.72557 2.03873 2.03873 Alpha virt. eigenvalues -- 2.59265 3.12797 3.46360 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.52022 -14.52010 -0.87396 -0.67478 -0.39093 1 1 N 1S 0.70221 0.70221 -0.15339 -0.16785 -0.04529 2 2S 0.02357 0.02358 0.35011 0.39044 0.09704 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 -0.00060 -0.00038 -0.10599 0.08510 0.46473 6 3S 0.00176 0.00196 0.31549 0.46672 0.20438 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 0.00019 0.00024 -0.03653 0.01690 0.25591 10 4XX -0.00540 -0.00543 -0.00854 -0.00634 0.00073 11 4YY -0.00540 -0.00543 -0.00854 -0.00634 0.00073 12 4ZZ -0.00528 -0.00561 0.01430 -0.01637 -0.03071 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 0.70221 -0.70221 -0.15339 0.16785 -0.04529 17 2S 0.02357 -0.02358 0.35011 -0.39044 0.09704 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 0.00060 -0.00038 0.10599 0.08510 -0.46473 21 3S 0.00176 -0.00196 0.31549 -0.46672 0.20438 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 -0.00019 0.00024 0.03653 0.01690 -0.25591 25 4XX -0.00540 0.00543 -0.00854 0.00634 0.00073 26 4YY -0.00540 0.00543 -0.00854 0.00634 0.00073 27 4ZZ -0.00528 0.00561 0.01430 0.01637 -0.03071 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 -- -0.34880 -0.34880 -0.17894 -0.17894 -0.00353 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.06375 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16921 3 2PX 0.44837 0.00000 0.00000 0.50409 0.00000 4 2PY 0.00000 0.44837 0.50409 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53643 6 3S 0.00000 0.00000 0.00000 0.00000 -0.40943 7 3PX 0.30444 0.00000 0.00000 0.37227 0.00000 8 3PY 0.00000 0.30444 0.37227 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.58927 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00478 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00478 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02575 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01884 0.00000 0.00000 0.00683 0.00000 15 4YZ 0.00000 -0.01884 0.00683 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06375 17 2S 0.00000 0.00000 0.00000 0.00000 0.16921 18 2PX 0.44837 0.00000 0.00000 -0.50409 0.00000 19 2PY 0.00000 0.44837 -0.50409 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53643 21 3S 0.00000 0.00000 0.00000 0.00000 0.40943 22 3PX 0.30444 0.00000 0.00000 -0.37227 0.00000 23 3PY 0.00000 0.30444 -0.37227 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.58927 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00478 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00478 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02575 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01884 0.00000 0.00000 0.00683 0.00000 30 4YZ 0.00000 0.01884 0.00683 0.00000 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.60563 0.62018 0.62230 0.62230 0.71581 1 1 N 1S 0.02619 0.01145 0.00000 0.00000 0.00000 2 2S -0.30995 -0.80879 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.69470 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.69470 -0.66673 5 2PZ -0.58520 -0.23188 0.00000 0.00000 0.00000 6 3S -0.09974 1.13347 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.64638 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.64638 0.95368 9 3PZ 1.11786 0.28516 0.00000 0.00000 0.00000 10 4XX -0.04958 -0.15548 0.00000 0.00000 0.00000 11 4YY -0.04958 -0.15548 0.00000 0.00000 0.00000 12 4ZZ -0.10179 -0.21260 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00221 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00221 0.03538 16 2 N 1S -0.02619 0.01145 0.00000 0.00000 0.00000 17 2S 0.30995 -0.80879 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.69470 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.69470 0.66673 20 2PZ -0.58520 0.23188 0.00000 0.00000 0.00000 21 3S 0.09974 1.13347 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.64638 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.64638 -0.95368 24 3PZ 1.11786 -0.28516 0.00000 0.00000 0.00000 25 4XX 0.04958 -0.15548 0.00000 0.00000 0.00000 26 4YY 0.04958 -0.15548 0.00000 0.00000 0.00000 27 4ZZ 0.10179 -0.21260 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00221 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00221 0.03538 16 17 18 19 20 (PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.71581 0.76609 1.00575 1.44725 1.44725 1 1 N 1S 0.00000 0.00968 -0.04570 0.00000 0.00000 2 2S 0.00000 0.30251 -1.04295 0.00000 0.00000 3 2PX -0.66673 0.00000 0.00000 -0.00513 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00513 5 2PZ 0.00000 -0.62866 0.22586 0.00000 0.00000 6 3S 0.00000 -0.25984 2.67827 0.00000 0.00000 7 3PX 0.95368 0.00000 0.00000 0.08444 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.08444 9 3PZ 0.00000 0.69792 -1.44695 0.00000 0.00000 10 4XX 0.00000 0.00015 -0.14977 0.00000 0.00000 11 4YY 0.00000 0.00015 -0.14977 0.00000 0.00000 12 4ZZ 0.00000 0.26151 -0.22735 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03538 0.00000 0.00000 0.66797 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.66797 16 2 N 1S 0.00000 0.00968 0.04570 0.00000 0.00000 17 2S 0.00000 0.30251 1.04295 0.00000 0.00000 18 2PX 0.66673 0.00000 0.00000 -0.00513 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00513 20 2PZ 0.00000 0.62866 0.22586 0.00000 0.00000 21 3S 0.00000 -0.25984 -2.67827 0.00000 0.00000 22 3PX -0.95368 0.00000 0.00000 0.08444 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.08444 24 3PZ 0.00000 -0.69792 -1.44695 0.00000 0.00000 25 4XX 0.00000 0.00015 0.14977 0.00000 0.00000 26 4YY 0.00000 0.00015 0.14977 0.00000 0.00000 27 4ZZ 0.00000 0.26151 0.22735 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03538 0.00000 0.00000 -0.66797 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.66797 21 22 23 24 25 (DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)-- Eigenvalues -- 1.61652 1.61652 1.62206 1.72557 1.72557 1 1 N 1S 0.00000 0.00000 0.03378 0.00000 0.00000 2 2S 0.00000 0.00000 -0.30422 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.29405 0.00000 0.00000 6 3S 0.00000 0.00000 0.08373 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.19854 0.00000 0.00000 10 4XX 0.60652 0.00000 -0.27810 0.61840 0.00000 11 4YY -0.60652 0.00000 -0.27810 -0.61840 0.00000 12 4ZZ 0.00000 0.00000 0.64473 0.00000 0.00000 13 4XY 0.00000 0.70035 0.00000 0.00000 0.71407 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 0.03378 0.00000 0.00000 17 2S 0.00000 0.00000 -0.30422 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.29405 0.00000 0.00000 21 3S 0.00000 0.00000 0.08373 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.19854 0.00000 0.00000 25 4XX 0.60652 0.00000 -0.27810 -0.61840 0.00000 26 4YY -0.60652 0.00000 -0.27810 0.61840 0.00000 27 4ZZ 0.00000 0.00000 0.64473 0.00000 0.00000 28 4XY 0.00000 0.70035 0.00000 0.00000 -0.71407 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.03873 2.03873 2.59265 3.12797 3.46360 1 1 N 1S 0.00000 0.00000 -0.08677 -0.28058 -0.30110 2 2S 0.00000 0.00000 -0.39232 1.02176 0.95256 3 2PX 0.07295 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.07295 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.01634 0.03209 0.07841 6 3S 0.00000 0.00000 1.85234 0.95624 1.70666 7 3PX -0.23843 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.23843 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.23430 -0.04876 -0.36924 10 4XX 0.00000 0.00000 -0.60902 -0.97836 -0.96899 11 4YY 0.00000 0.00000 -0.60902 -0.97836 -0.96899 12 4ZZ 0.00000 0.00000 0.83196 -0.76879 -1.07844 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.77260 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.77260 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.08677 -0.28058 0.30110 17 2S 0.00000 0.00000 0.39232 1.02176 -0.95256 18 2PX -0.07295 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07295 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.01634 -0.03209 0.07841 21 3S 0.00000 0.00000 -1.85234 0.95624 -1.70666 22 3PX 0.23843 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.23843 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.23430 0.04876 -0.36924 25 4XX 0.00000 0.00000 0.60902 -0.97836 0.96899 26 4YY 0.00000 0.00000 0.60902 -0.97836 0.96899 27 4ZZ 0.00000 0.00000 -0.83196 -0.76879 1.07844 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.77260 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.77260 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07990 2 2S -0.18104 0.57109 3 2PX 0.00000 0.00000 0.40206 4 2PY 0.00000 0.00000 0.00000 0.40206 5 2PZ -0.03952 0.08239 0.00000 0.00000 0.46891 6 3S -0.26676 0.62520 0.00000 0.00000 0.20252 7 3PX 0.00000 0.00000 0.27300 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.27300 0.00000 9 3PZ -0.01703 0.03731 0.00000 0.00000 0.24848 10 4XX -0.01052 -0.01130 0.00000 0.00000 0.00142 11 4YY -0.01052 -0.01130 0.00000 0.00000 0.00142 12 4ZZ -0.01141 -0.00925 0.00000 0.00000 -0.03435 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01689 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01689 0.00000 16 2 N 1S -0.00521 0.01486 0.00000 0.00000 0.01868 17 2S 0.01486 -0.04090 0.00000 0.00000 -0.05049 18 2PX 0.00000 0.00000 0.40206 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40206 0.00000 20 2PZ -0.01868 0.05049 0.00000 0.00000 -0.43994 21 3S 0.04110 -0.10388 0.00000 0.00000 0.04365 22 3PX 0.00000 0.00000 0.27300 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.27300 0.00000 24 3PZ 0.00637 -0.01089 0.00000 0.00000 -0.24273 25 4XX 0.00047 -0.00089 0.00000 0.00000 0.00357 26 4YY 0.00047 -0.00089 0.00000 0.00000 0.00357 27 4ZZ -0.00663 0.01685 0.00000 0.00000 -0.02879 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01689 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01689 0.00000 6 7 8 9 10 6 3S 0.71827 7 3PX 0.00000 0.18536 8 3PY 0.00000 0.00000 0.18536 9 3PZ 0.09733 0.00000 0.00000 0.13422 10 4XX -0.01105 0.00000 0.00000 0.00078 0.00034 11 4YY -0.01105 0.00000 0.00000 0.00078 0.00034 12 4ZZ -0.01886 0.00000 0.00000 -0.01732 0.00004 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01147 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01147 0.00000 0.00000 16 2 N 1S 0.04110 0.00000 0.00000 -0.00637 0.00047 17 2S -0.10388 0.00000 0.00000 0.01089 -0.00089 18 2PX 0.00000 0.27300 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.27300 0.00000 0.00000 20 2PZ -0.04365 0.00000 0.00000 -0.24273 -0.00357 21 3S -0.15304 0.00000 0.00000 0.06578 0.00083 22 3PX 0.00000 0.18536 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.18536 0.00000 0.00000 24 3PZ -0.06578 0.00000 0.00000 -0.13308 -0.00121 25 4XX 0.00083 0.00000 0.00000 0.00121 0.00007 26 4YY 0.00083 0.00000 0.00000 0.00121 0.00007 27 4ZZ 0.01175 0.00000 0.00000 -0.01621 -0.00050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01147 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01147 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00034 12 4ZZ 0.00004 0.00295 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00071 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 16 2 N 1S 0.00047 -0.00663 0.00000 0.00000 0.00000 17 2S -0.00089 0.01685 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01689 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01689 20 2PZ -0.00357 0.02879 0.00000 0.00000 0.00000 21 3S 0.00083 0.01175 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01147 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01147 24 3PZ -0.00121 0.01621 0.00000 0.00000 0.00000 25 4XX 0.00007 -0.00050 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00050 0.00000 0.00000 0.00000 27 4ZZ -0.00050 0.00175 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 -0.00071 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00071 16 17 18 19 20 16 2 N 1S 2.07990 17 2S -0.18104 0.57109 18 2PX 0.00000 0.00000 0.40206 19 2PY 0.00000 0.00000 0.00000 0.40206 20 2PZ 0.03952 -0.08239 0.00000 0.00000 0.46891 21 3S -0.26676 0.62520 0.00000 0.00000 -0.20252 22 3PX 0.00000 0.00000 0.27300 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.27300 0.00000 24 3PZ 0.01703 -0.03731 0.00000 0.00000 0.24848 25 4XX -0.01052 -0.01130 0.00000 0.00000 -0.00142 26 4YY -0.01052 -0.01130 0.00000 0.00000 -0.00142 27 4ZZ -0.01141 -0.00925 0.00000 0.00000 0.03435 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01689 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01689 0.00000 21 22 23 24 25 21 3S 0.71827 22 3PX 0.00000 0.18536 23 3PY 0.00000 0.00000 0.18536 24 3PZ -0.09733 0.00000 0.00000 0.13422 25 4XX -0.01105 0.00000 0.00000 -0.00078 0.00034 26 4YY -0.01105 0.00000 0.00000 -0.00078 0.00034 27 4ZZ -0.01886 0.00000 0.00000 0.01732 0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01147 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01147 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ 0.00004 0.00295 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00071 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07990 2 2S -0.04023 0.57109 3 2PX 0.00000 0.00000 0.40206 4 2PY 0.00000 0.00000 0.00000 0.40206 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46891 6 3S -0.04585 0.48485 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14177 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14177 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12903 10 4XX -0.00053 -0.00719 0.00000 0.00000 0.00000 11 4YY -0.00053 -0.00719 0.00000 0.00000 0.00000 12 4ZZ -0.00057 -0.00588 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 0.00001 0.00000 0.00000 -0.00003 17 2S 0.00001 -0.00116 0.00000 0.00000 0.00266 18 2PX 0.00000 0.00000 0.00524 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00524 0.00000 20 2PZ -0.00003 0.00266 0.00000 0.00000 0.03943 21 3S 0.00094 -0.01607 0.00000 0.00000 -0.00615 22 3PX 0.00000 0.00000 0.02661 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02661 0.00000 24 3PZ 0.00041 -0.00377 0.00000 0.00000 0.05529 25 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00009 26 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00009 27 4ZZ -0.00004 0.00194 0.00000 0.00000 0.00515 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00075 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00075 0.00000 6 7 8 9 10 6 3S 0.71827 7 3PX 0.00000 0.18536 8 3PY 0.00000 0.00000 0.18536 9 3PZ 0.00000 0.00000 0.00000 0.13422 10 4XX -0.00741 0.00000 0.00000 0.00000 0.00034 11 4YY -0.00741 0.00000 0.00000 0.00000 0.00011 12 4ZZ -0.01264 0.00000 0.00000 0.00000 0.00001 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 0.00094 0.00000 0.00000 0.00041 0.00000 17 2S -0.01607 0.00000 0.00000 -0.00377 -0.00001 18 2PX 0.00000 0.02661 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02661 0.00000 0.00000 20 2PZ -0.00615 0.00000 0.00000 0.05529 -0.00009 21 3S -0.05382 0.00000 0.00000 -0.03344 0.00011 22 3PX 0.00000 0.06519 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06519 0.00000 0.00000 24 3PZ -0.03344 0.00000 0.00000 0.05101 -0.00036 25 4XX 0.00011 0.00000 0.00000 -0.00036 0.00000 26 4YY 0.00011 0.00000 0.00000 -0.00036 0.00000 27 4ZZ 0.00283 0.00000 0.00000 0.00640 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00155 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00155 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00034 12 4ZZ 0.00001 0.00295 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00071 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 16 2 N 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 17 2S -0.00001 0.00194 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00075 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00075 20 2PZ -0.00009 0.00515 0.00000 0.00000 0.00000 21 3S 0.00011 0.00283 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00155 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00155 24 3PZ -0.00036 0.00640 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 27 4ZZ -0.00003 0.00056 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 0.00009 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 17 18 19 20 16 2 N 1S 2.07990 17 2S -0.04023 0.57109 18 2PX 0.00000 0.00000 0.40206 19 2PY 0.00000 0.00000 0.00000 0.40206 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.46891 21 3S -0.04585 0.48485 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.14177 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.14177 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12903 25 4XX -0.00053 -0.00719 0.00000 0.00000 0.00000 26 4YY -0.00053 -0.00719 0.00000 0.00000 0.00000 27 4ZZ -0.00057 -0.00588 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 0.71827 22 3PX 0.00000 0.18536 23 3PY 0.00000 0.00000 0.18536 24 3PZ 0.00000 0.00000 0.00000 0.13422 25 4XX -0.00741 0.00000 0.00000 0.00000 0.00034 26 4YY -0.00741 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.01264 0.00000 0.00000 0.00000 0.00001 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 0.00034 27 4ZZ 0.00001 0.00295 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00071 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 Gross orbital populations: 1 1 1 N 1S 1.99347 2 2S 0.97904 3 2PX 0.57643 4 2PY 0.57643 5 2PZ 0.69411 6 3S 1.02432 7 3PX 0.42047 8 3PY 0.42047 9 3PZ 0.33845 10 4XX -0.01503 11 4YY -0.01503 12 4ZZ 0.00067 13 4XY 0.00000 14 4XZ 0.00310 15 4YZ 0.00310 16 2 N 1S 1.99347 17 2S 0.97904 18 2PX 0.57643 19 2PY 0.57643 20 2PZ 0.69411 21 3S 1.02432 22 3PX 0.42047 23 3PY 0.42047 24 3PZ 0.33845 25 4XX -0.01503 26 4YY -0.01503 27 4ZZ 0.00067 28 4XY 0.00000 29 4XZ 0.00310 30 4YZ 0.00310 Condensed to atoms (all electrons): 1 2 1 N 6.676575 0.323425 2 N 0.323425 6.676575 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): = 59.2615 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= -11.0776 YY= -11.0776 ZZ= -11.1513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0246 YY= 0.0246 ZZ= -0.0491 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= -9.5600 YYYY= -9.5600 ZZZZ= -55.1221 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1867 XXZZ= -10.5137 YYZZ= -10.5137 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.560729266666D+01 E-N=-2.859652278639D+02 KE= 1.073789035359D+02 Symmetry AG KE= 5.184578798407D+01 Symmetry B1G KE= 1.875738745964D-35 Symmetry B2G KE= 1.034186928208D-32 Symmetry B3G KE= 7.346005089650D-33 Symmetry AU KE= 5.019435893138D-35 Symmetry B1U KE= 4.900934527571D+01 Symmetry B2U KE= 3.261885138069D+00 Symmetry B3U KE= 3.261885138069D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.520222 21.978385 2 (SGU)--O -14.520095 21.979047 3 (SGG)--O -0.873960 2.056597 4 (SGU)--O -0.674782 2.525625 5 (SGG)--O -0.390933 1.887912 6 (PIU)--O -0.348796 1.630943 7 (PIU)--O -0.348796 1.630943 8 (PIG)--V -0.178944 2.028837 9 (PIG)--V -0.178944 2.028837 10 (SGU)--V -0.003526 2.665447 11 (SGU)--V 0.605635 2.342632 12 (SGG)--V 0.620185 1.874980 13 (PIU)--V 0.622295 2.699605 14 (PIU)--V 0.622295 2.699605 15 (PIG)--V 0.715808 2.530854 16 (PIG)--V 0.715808 2.530854 17 (SGG)--V 0.766095 2.424891 18 (SGU)--V 1.005750 1.971478 19 (PIU)--V 1.447250 2.554954 20 (PIU)--V 1.447250 2.554954 21 (DLTG)--V 1.616517 2.739988 22 (DLTG)--V 1.616517 2.739988 23 (SGG)--V 1.622063 3.203906 24 (DLTU)--V 1.725568 2.862386 25 (DLTU)--V 1.725568 2.862386 26 (PIG)--V 2.038728 3.239842 27 (PIG)--V 2.038728 3.239842 28 (SGU)--V 2.592655 3.925634 29 (SGG)--V 3.127968 8.531521 30 (SGU)--V 3.463603 9.088875 Total kinetic energy from orbitals= 1.073789035359D+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: 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) 1.99997 -14.44386 2 N 1 S Val( 2S) 1.91001 -0.79244 3 N 1 S Ryd( 3S) 0.00331 0.96410 4 N 1 S Ryd( 4S) 0.00000 3.21615 5 N 1 px Val( 2p) 0.99910 -0.26252 6 N 1 px Ryd( 3p) 0.00011 0.66989 7 N 1 py Val( 2p) 0.99910 -0.26252 8 N 1 py Ryd( 3p) 0.00011 0.66989 9 N 1 pz Val( 2p) 1.08410 -0.24614 10 N 1 pz Ryd( 3p) 0.00085 0.70921 11 N 1 dxy Ryd( 3d) 0.00000 1.67104 12 N 1 dxz Ryd( 3d) 0.00079 1.74080 13 N 1 dyz Ryd( 3d) 0.00079 1.74080 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67104 15 N 1 dz2 Ryd( 3d) 0.00176 2.00319 16 N 2 S Cor( 1S) 1.99997 -14.44386 17 N 2 S Val( 2S) 1.91001 -0.79244 18 N 2 S Ryd( 3S) 0.00331 0.96410 19 N 2 S Ryd( 4S) 0.00000 3.21615 20 N 2 px Val( 2p) 0.99910 -0.26252 21 N 2 px Ryd( 3p) 0.00011 0.66989 22 N 2 py Val( 2p) 0.99910 -0.26252 23 N 2 py Ryd( 3p) 0.00011 0.66989 24 N 2 pz Val( 2p) 1.08410 -0.24614 25 N 2 pz Ryd( 3p) 0.00085 0.70921 26 N 2 dxy Ryd( 3d) 0.00000 1.67104 27 N 2 dxz Ryd( 3d) 0.00079 1.74080 28 N 2 dyz Ryd( 3d) 0.00079 1.74080 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67104 30 N 2 dz2 Ryd( 3d) 0.00176 2.00319 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99997 4.99230 0.00773 7.00000 N 2 0.00000 1.99997 4.99230 0.00773 7.00000 ======================================================================= * Total * 0.00000 3.99994 9.98460 0.01545 14.00000 Natural Population -------------------------------------------------------- Core 3.99994 ( 99.9986% of 4) Valence 9.98460 ( 99.8460% of 10) Natural Minimal Basis 13.98455 ( 99.8896% of 14) Natural Rydberg Basis 0.01545 ( 0.1104% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.91)2p( 3.08) N 2 [core]2S( 1.91)2p( 3.08) 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 13.99902 0.00098 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99994 ( 99.999% of 4) Valence Lewis 9.99907 ( 99.991% of 10) ================== ============================ Total Lewis 13.99902 ( 99.993% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00098 ( 0.007% of 14) ================== ============================ Total non-Lewis 0.00098 ( 0.007% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 9.22%)p 9.82( 90.61%)d 0.02( 0.17%) 0.0000 -0.2986 0.0554 -0.0002 0.0000 0.0000 0.0000 0.0000 0.9516 0.0224 0.0000 0.0000 0.0000 0.0000 -0.0409 ( 50.00%) 0.7071* N 2 s( 9.22%)p 9.82( 90.61%)d 0.02( 0.17%) 0.0000 -0.2986 0.0554 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9516 -0.0224 0.0000 0.0000 0.0000 0.0000 -0.0409 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0282 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( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0104 0.0000 0.0000 0.0000 0.0000 -0.0282 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0282 0.0000 0.0000 4. (1.99997) 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. (1.99997) 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. (1.99954) LP ( 1) N 1 s( 91.07%)p 0.10( 8.93%)d 0.00( 0.00%) 0.0000 0.9543 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.2988 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0041 7. (1.99954) LP ( 1) N 2 s( 91.07%)p 0.10( 8.93%)d 0.00( 0.00%) 0.0000 0.9543 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2988 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0041 8. (0.00047) RY*( 1) N 1 s( 18.40%)p 3.92( 72.18%)d 0.51( 9.42%) 0.0000 -0.0004 0.4239 0.0658 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.8494 0.0000 0.0000 0.0000 0.0000 -0.3069 9. (0.00002) RY*( 2) N 1 s( 49.51%)p 0.57( 28.23%)d 0.45( 22.27%) 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( 99.96%)p 0.00( 0.04%)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( 0.08%)d99.99( 99.92%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 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( 31.83%)p 0.00( 0.02%)d 2.14( 68.15%) 18. (0.00047) RY*( 1) N 2 s( 18.40%)p 3.92( 72.18%)d 0.51( 9.42%) 0.0000 -0.0004 0.4239 0.0658 0.0000 0.0000 0.0000 0.0000 0.0180 0.8494 0.0000 0.0000 0.0000 0.0000 -0.3069 19. (0.00002) RY*( 2) N 2 s( 49.51%)p 0.57( 28.23%)d 0.45( 22.27%) 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( 99.96%)p 0.00( 0.04%)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( 0.08%)d99.99( 99.92%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 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( 31.83%)p 0.00( 0.02%)d 2.14( 68.15%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 9.22%)p 9.82( 90.61%)d 0.02( 0.17%) ( 50.00%) -0.7071* N 2 s( 9.22%)p 9.82( 90.61%)d 0.02( 0.17%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 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 6. LP ( 1) N 1 / 18. RY*( 1) N 2 0.52 1.55 0.025 7. LP ( 1) N 2 / 8. RY*( 1) N 1 0.52 1.55 0.025 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 -0.57107 2. BD ( 2) N 1 - N 2 2.00000 -0.34880 3. BD ( 3) N 1 - N 2 2.00000 -0.34880 4. CR ( 1) N 1 1.99997 -14.44389 5. CR ( 1) N 2 1.99997 -14.44389 6. LP ( 1) N 1 1.99954 -0.75996 18(v) 7. LP ( 1) N 2 1.99954 -0.75996 8(v) 8. RY*( 1) N 1 0.00047 0.79054 9. RY*( 2) N 1 0.00002 0.91643 10. RY*( 3) N 1 0.00000 0.67019 11. RY*( 4) N 1 0.00000 0.67019 12. RY*( 5) N 1 0.00000 3.23871 13. RY*( 6) N 1 0.00000 1.67104 14. RY*( 7) N 1 0.00000 1.74014 15. RY*( 8) N 1 0.00000 1.74014 16. RY*( 9) N 1 0.00000 1.67104 17. RY*( 10) N 1 0.00000 1.94080 18. RY*( 1) N 2 0.00047 0.79054 19. RY*( 2) N 2 0.00002 0.91643 20. RY*( 3) N 2 0.00000 0.67019 21. RY*( 4) N 2 0.00000 0.67019 22. RY*( 5) N 2 0.00000 3.23871 23. RY*( 6) N 2 0.00000 1.67104 24. RY*( 7) N 2 0.00000 1.74014 25. RY*( 8) N 2 0.00000 1.74014 26. RY*( 9) N 2 0.00000 1.67104 27. RY*( 10) N 2 0.00000 1.94080 28. BD*( 1) N 1 - N 2 0.00000 0.02624 29. BD*( 2) N 1 - N 2 0.00000 -0.17551 30. BD*( 3) N 1 - N 2 0.00000 -0.17551 ------------------------------- Total Lewis 13.99902 ( 99.9930%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00098 ( 0.0070%) ------------------------------- 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 -0.285154053 2 7 0.000000000 0.000000000 0.285154053 ------------------------------------------------------------------- Cartesian Forces: Max 0.285154053 RMS 0.164633769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.285154053 RMS 0.285154053 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 0.19994 ITU= 0 Eigenvalues --- 0.19994 RFO step: Lambda=-2.02201100D-01 EMin= 1.99937334D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 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 3.13956 -0.28515 0.00000 -0.30000 -0.30000 2.83956 Item Value Threshold Converged? Maximum Force 0.285154 0.000450 NO RMS Force 0.285154 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-7.654904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.751315 2 7 0 0.000000 0.000000 -0.751315 --------------------------------------------------------------------- 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 0.751315 2 7 0 0.000000 0.000000 -0.751315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 31.9683387 31.9683387 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 17.2562069900 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= 2.43D-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: "\\icnas3.cc.ic.ac.uk\xfg17\Desktop\1styearlab\xfg17_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -109.331268752 A.U. after 10 cycles NFock= 10 Conv=0.33D-09 -V/T= 2.0174 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 -0.321561247 2 7 0.000000000 0.000000000 0.321561247 ------------------------------------------------------------------- Cartesian Forces: Max 0.321561247 RMS 0.185653472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.321561247 RMS 0.321561247 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.14D-02 DEPred=-7.65D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.12136 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.12136 RFO step: Lambda=-3.87914863D-01 EMin=-1.21357313D-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 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83956 -0.32156 0.00000 -0.50454 -0.50454 2.33502 Item Value Threshold Converged? Maximum Force 0.321561 0.000450 NO RMS Force 0.321561 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.776861D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.617820 2 7 0 0.000000 0.000000 -0.617820 --------------------------------------------------------------------- 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 0.617820 2 7 0 0.000000 0.000000 -0.617820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 47.2759531 47.2759531 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 20.9848299260 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.06D-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: "\\icnas3.cc.ic.ac.uk\xfg17\Desktop\1styearlab\xfg17_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -109.488297097 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0146 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 -0.249209302 2 7 0.000000000 0.000000000 0.249209302 ------------------------------------------------------------------- Cartesian Forces: Max 0.249209302 RMS 0.143881057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.249209302 RMS 0.249209302 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= -1.57D-01 DEPred=-1.78D-01 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 8.84D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.14340 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.14340 RFO step: Lambda= 0.00000000D+00 EMin= 1.43402413D-01 Quartic linear search produced a step of 0.73119. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.16891389 Iteration 2 RMS(Cart)= 0.11944016 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33502 -0.24921 -0.36891 0.00000 -0.36891 1.96611 Item Value Threshold Converged? Maximum Force 0.249209 0.000450 NO RMS Force 0.249209 0.000300 NO Maximum Displacement 0.184457 0.001800 NO RMS Displacement 0.260862 0.001200 NO Predicted change in Energy=-8.217842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.520209 2 7 0 0.000000 0.000000 -0.520209 --------------------------------------------------------------------- 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 0.520209 2 7 0 0.000000 0.000000 -0.520209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 66.6818424 66.6818424 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 24.9223564126 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= 4.74D-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: "\\icnas3.cc.ic.ac.uk\xfg17\Desktop\1styearlab\xfg17_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (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) = -109.509956737 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0056 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 0.249009312 2 7 0.000000000 0.000000000 -0.249009312 ------------------------------------------------------------------- Cartesian Forces: Max 0.249009312 RMS 0.143765593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.249009312 RMS 0.249009312 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= -2.17D-02 DEPred=-8.22D-02 R= 2.64D-01 Trust test= 2.64D-01 RLast= 3.69D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.35050 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 1.35050 RFO step: Lambda= 0.00000000D+00 EMin= 1.35050108D+00 Quartic linear search produced a step of -0.33597. Iteration 1 RMS(Cart)= 0.08764236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.79D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96611 0.24901 0.12395 0.00000 0.12395 2.09005 Item Value Threshold Converged? Maximum Force 0.249009 0.000450 NO RMS Force 0.249009 0.000300 NO Maximum Displacement 0.061973 0.001800 NO RMS Displacement 0.087642 0.001200 NO Predicted change in Energy=-2.049002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.553004 2 7 0 0.000000 0.000000 -0.553004 --------------------------------------------------------------------- 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 0.553004 2 7 0 0.000000 0.000000 -0.553004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0075634 59.0075634 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 23.4444013852 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= 6.36D-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: "\\icnas3.cc.ic.ac.uk\xfg17\Desktop\1styearlab\xfg17_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) 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) = -109.524127933 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 -0.001539338 2 7 0.000000000 0.000000000 0.001539338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539338 RMS 0.000888737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001539338 RMS 0.001539338 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 4 5 DE= -1.42D-02 DEPred=-2.05D-02 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.4270D+00 3.7184D-01 Trust test= 6.92D-01 RLast= 1.24D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 2.02145 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 2.02145 RFO step: Lambda= 0.00000000D+00 EMin= 2.02145007D+00 Quartic linear search produced a step of -0.00783. Iteration 1 RMS(Cart)= 0.00068600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.97D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09005 -0.00154 -0.00097 0.00000 -0.00097 2.08908 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-5.421019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552747 2 7 0 0.000000 0.000000 -0.552747 --------------------------------------------------------------------- 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 0.552747 2 7 0 0.000000 0.000000 -0.552747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0623814 59.0623814 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 23.4552887821 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xfg17\Desktop\1styearlab\xfg17_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=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. SCF Done: E(RB3LYP) = -109.524128676 A.U. after 5 cycles NFock= 5 Conv=0.61D-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 0.000010116 2 7 0.000000000 0.000000000 -0.000010116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010116 RMS 0.000005840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010116 RMS 0.000010116 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 6 DE= -7.42D-07 DEPred=-5.42D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.70D-04 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 2.02145 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 2.02145 RFO step: Lambda= 0.00000000D+00 EMin= 2.02145007D+00 Quartic linear search produced a step of -0.00652. Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-22 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08908 0.00001 0.00001 0.00000 0.00001 2.08909 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.355392D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552747 2 7 0 0.000000 0.000000 -0.552747 --------------------------------------------------------------------- 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 0.552747 2 7 0 0.000000 0.000000 -0.552747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0623814 59.0623814 ********************************************************************** 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 -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42688 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75116 0.75116 0.78521 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93902 1.93902 2.40434 2.59370 2.59370 Alpha virt. eigenvalues -- 2.81674 3.28940 3.58818 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46240 -0.42688 -0.02412 -0.02412 0.41366 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09980 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12328 6 3S 0.00000 0.34075 0.00000 0.00000 3.85308 7 3PX 0.23422 0.00000 0.55955 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55955 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58360 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 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09980 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12328 21 3S 0.00000 0.34075 0.00000 0.00000 -3.85308 22 3PX 0.23422 0.00000 -0.55955 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55955 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58360 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 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75116 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45990 0.00000 0.00000 -0.73280 0.00000 3 2PX 0.00000 0.00000 0.63285 0.00000 -0.68548 4 2PY 0.00000 0.63285 0.00000 0.00000 0.00000 5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31151 0.00000 0.00000 1.03742 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 1.21683 8 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 9 3PZ 0.89042 0.00000 0.00000 0.38361 0.00000 10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15519 0.00000 0.00000 -0.17385 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08311 0.00000 -0.04694 15 4YZ 0.00000 -0.08311 0.00000 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45990 0.00000 0.00000 -0.73280 0.00000 18 2PX 0.00000 0.00000 0.63285 0.00000 0.68548 19 2PY 0.00000 0.63285 0.00000 0.00000 0.00000 20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000 21 3S -0.31151 0.00000 0.00000 1.03742 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 -1.21683 23 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 24 3PZ -0.89042 0.00000 0.00000 -0.38361 0.00000 25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15519 0.00000 0.00000 -0.17385 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08311 0.00000 -0.04694 30 4YZ 0.00000 0.08311 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75116 0.78521 1.23891 1.44991 1.44991 1 1 N 1S 0.00000 -0.06537 -0.02256 0.00000 0.00000 2 2S 0.00000 -0.24427 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000 6 3S 0.00000 1.24293 6.89720 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21683 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01556 -3.12456 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 4ZZ 0.00000 -0.31293 0.01062 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04694 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000 17 2S 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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 -0.00783 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 -0.00904 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 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61856 21 3S -0.25414 0.56010 0.00000 0.00000 -0.45429 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 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 0.05050 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 0.87711 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18690 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04750 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 0.47981 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 6 3S -0.04368 0.43436 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 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 0.01289 0.00000 0.00000 0.01989 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139 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 0.87711 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -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 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16831 0.00000 0.00000 -0.03235 -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 -0.03235 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 -0.00139 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 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 21 3S -0.04368 0.43436 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 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 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450379 0.549621 2 N 0.549621 6.450379 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): = 38.8467 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= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 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= -8.0062 YYYY= -8.0062 ZZZZ= -30.5669 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345528878209D+01 E-N=-3.026348377162D+02 KE= 1.084740926974D+02 Symmetry AG KE= 5.302689576238D+01 Symmetry B1G KE= 1.382942497443D-34 Symmetry B2G KE= 1.895902324285D-32 Symmetry B3G KE= 1.499989130667D-32 Symmetry AU KE= 4.501443199980D-34 Symmetry B1U KE= 4.865763601210D+01 Symmetry B2U KE= 3.394780461437D+00 Symmetry B3U KE= 3.394780461437D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446764 21.954599 2 (SGU)--O -14.445117 21.970867 3 (SGG)--O -1.123837 2.539932 4 (SGU)--O -0.553421 2.357951 5 (PIU)--O -0.462401 1.697390 6 (PIU)--O -0.462401 1.697390 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024118 2.078639 9 (PIG)--V -0.024118 2.078639 10 (SGU)--V 0.413663 1.621570 11 (SGG)--V 0.591051 1.501996 12 (PIU)--V 0.605899 2.341442 13 (PIU)--V 0.605899 2.341442 14 (SGG)--V 0.640052 2.074479 15 (PIG)--V 0.751155 2.680779 16 (PIG)--V 0.751155 2.680779 17 (SGU)--V 0.785210 3.559764 18 (SGU)--V 1.238914 2.872891 19 (DLTG)--V 1.449910 2.592485 20 (DLTG)--V 1.449910 2.592485 21 (PIU)--V 1.548005 2.994403 22 (PIU)--V 1.548005 2.994403 23 (DLTU)--V 1.939017 3.095261 24 (DLTU)--V 1.939017 3.095261 25 (SGG)--V 2.404342 4.078047 26 (PIG)--V 2.593699 3.925290 27 (PIG)--V 2.593699 3.925290 28 (SGU)--V 2.816741 5.872840 29 (SGG)--V 3.289401 8.512700 30 (SGU)--V 3.588181 9.618873 Total kinetic energy from orbitals= 1.084740926974D+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: 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 -14.23054 2 N 1 S Val( 2S) 1.62481 -0.66454 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34167 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05438 13 N 1 dyz Ryd( 3d) 0.00455 2.05438 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55319 16 N 2 S Cor( 1S) 1.99975 -14.23054 17 N 2 S Val( 2S) 1.62481 -0.66454 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55319 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04295 7.00000 N 2 0.00000 1.99975 4.95730 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91460 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91460 ( 99.1460% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% 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 13.98685 0.01315 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 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 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 0.01315 ( 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( 61.82%)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( 61.82%)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 -0.0675 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 0.0675 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 -0.0675 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 0.0675 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. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)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 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 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 -1.24062 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23123 18(v) 5. CR ( 1) N 2 1.99975 -14.23123 8(v) 6. LP ( 1) N 1 1.99367 -0.63887 18(v) 7. LP ( 1) N 2 1.99367 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44194 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 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05054 15. RY*( 8) N 1 0.00000 2.05054 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91884 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44194 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 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05054 25. RY*( 8) N 2 0.00000 2.05054 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91884 28. BD*( 1) N 1 - N 2 0.00000 0.89836 29. BD*( 2) N 1 - N 2 0.00000 0.02502 30. BD*( 3) N 1 - N 2 0.00000 0.02502 ------------------------------- Total Lewis 13.98685 ( 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-SKCH-135-041|FOpt|RB3LYP|6-31G(d,p)|N2|XFG17|28- Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||n2 optimisation||0,1|N,0.,0.,0.552747047|N ,0.,0.,-0.552747047||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241 287|RMSD=6.098e-009|RMSF=5.840e-006|Dipole=0.,0.,0.|Quadrupole=0.38613 88,0.3861388,-0.7722776,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 21:27:23 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: "\\icnas3.cc.ic.ac.uk\xfg17\Desktop\1styearlab\xfg17_n2_opt.chk" --------------- n2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.552747047 N,0,0.,0.,-0.552747047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 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 0.552747 2 7 0 0.000000 0.000000 -0.552747 --------------------------------------------------------------------- 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 0.552747 2 7 0 0.000000 0.000000 -0.552747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0623814 59.0623814 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 23.4552887821 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xfg17\Desktop\1styearlab\xfg17_n2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=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. SCF Done: E(RB3LYP) = -109.524128676 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-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. 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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 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 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 0.01289 0.00000 0.00000 0.01989 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139 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 0.87711 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -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 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16831 0.00000 0.00000 -0.03235 -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 -0.03235 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 -0.00139 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 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 21 3S -0.04368 0.43436 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 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 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450379 0.549621 2 N 0.549621 6.450379 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): = 38.8467 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= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 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= -8.0062 YYYY= -8.0062 ZZZZ= -30.5669 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345528878209D+01 E-N=-3.026348376586D+02 KE= 1.084740926648D+02 Symmetry AG KE= 5.302689574860D+01 Symmetry B1G KE= 1.382942496256D-34 Symmetry B2G KE= 5.396682417987D-33 Symmetry B3G KE= 2.152019805473D-32 Symmetry AU KE= 4.501443233193D-34 Symmetry B1U KE= 4.865763600255D+01 Symmetry B2U KE= 3.394780456810D+00 Symmetry B3U KE= 3.394780456810D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446764 21.954599 2 (SGU)--O -14.445117 21.970867 3 (SGG)--O -1.123837 2.539932 4 (SGU)--O -0.553421 2.357951 5 (PIU)--O -0.462401 1.697390 6 (PIU)--O -0.462401 1.697390 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024118 2.078639 9 (PIG)--V -0.024118 2.078639 10 (SGU)--V 0.413663 1.621570 11 (SGG)--V 0.591051 1.501996 12 (PIU)--V 0.605899 2.341442 13 (PIU)--V 0.605899 2.341442 14 (SGG)--V 0.640052 2.074479 15 (PIG)--V 0.751155 2.680779 16 (PIG)--V 0.751155 2.680779 17 (SGU)--V 0.785210 3.559764 18 (SGU)--V 1.238914 2.872891 19 (DLTG)--V 1.449910 2.592485 20 (DLTG)--V 1.449910 2.592485 21 (PIU)--V 1.548005 2.994403 22 (PIU)--V 1.548005 2.994403 23 (DLTU)--V 1.939017 3.095261 24 (DLTU)--V 1.939017 3.095261 25 (SGG)--V 2.404342 4.078047 26 (PIG)--V 2.593699 3.925290 27 (PIG)--V 2.593699 3.925290 28 (SGU)--V 2.816741 5.872840 29 (SGG)--V 3.289401 8.512700 30 (SGU)--V 3.588181 9.618873 Total kinetic energy from orbitals= 1.084740926648D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.340 ******************************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: 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 -14.23054 2 N 1 S Val( 2S) 1.62481 -0.66454 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34167 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05438 13 N 1 dyz Ryd( 3d) 0.00455 2.05438 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55319 16 N 2 S Cor( 1S) 1.99975 -14.23054 17 N 2 S Val( 2S) 1.62481 -0.66454 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55319 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04295 7.00000 N 2 0.00000 1.99975 4.95730 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91460 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91460 ( 99.1460% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% 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 13.98685 0.01315 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 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 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 0.01315 ( 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( 61.82%)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( 61.82%)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 -0.0675 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 0.0675 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 -0.0675 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 0.0675 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. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)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 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 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 -1.24062 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23123 18(v) 5. CR ( 1) N 2 1.99975 -14.23123 8(v) 6. LP ( 1) N 1 1.99367 -0.63887 18(v) 7. LP ( 1) N 2 1.99367 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44194 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 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05054 15. RY*( 8) N 1 0.00000 2.05054 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91884 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44194 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 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05054 25. RY*( 8) N 2 0.00000 2.05054 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91884 28. BD*( 1) N 1 - N 2 0.00000 0.89836 29. BD*( 2) N 1 - N 2 0.00000 0.02502 30. BD*( 3) N 1 - N 2 0.00000 0.02502 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0016 0.0016 0.0019 1.5496 1.5496 2457.3608 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 -- 2457.3608 Red. masses -- 14.0031 Frc consts -- 49.8209 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 30.55653 30.55653 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) 2.83454 Rotational constant (GHZ): 59.062381 Zero-point vibrational energy 14698.3 (Joules/Mol) 3.51297 (Kcal/Mol) Vibrational temperatures: 3535.59 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007959 Thermal correction to Enthalpy= 0.008903 Thermal correction to Gibbs Free Energy= -0.012851 Sum of electronic and zero-point Energies= -109.518530 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 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 3.513 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.815146D+06 5.911236 13.611123 Total V=0 0.306380D+09 8.486260 19.540336 Vib (Bot) 0.266059D-02 -2.575021 -5.929206 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 0.525922D+02 1.720922 3.962569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000010117 2 7 0.000000000 0.000000000 -0.000010117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010117 RMS 0.000005841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010117 RMS 0.000010117 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 1.60001 ITU= 0 Eigenvalues --- 1.60001 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-22 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08908 0.00001 0.00000 0.00001 0.00001 2.08909 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.198354D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-041|Freq|RB3LYP|6-31G(d,p)|N2|XFG17|28- Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||n2 optimisation||0,1|N,0.,0.,0.552747047|N,0.,0.,-0.5527 47047||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=2.035 e-010|RMSF=5.841e-006|ZeroPoint=0.0055983|Thermal=0.0079588|Dipole=0., 0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .|Polar=6.1378848,0.,6.1378848,0.,0.,13.3337025|PG=D*H [C*(N1.N1)]|NIm ag=0||0.00000064,0.,0.00000064,0.,0.,1.60000998,-0.00000064,0.,0.,0.00 000064,0.,-0.00000064,0.,0.,0.00000064,0.,0.,-1.60000998,0.,0.,1.60000 998||0.,0.,-0.00001012,0.,0.,0.00001012|||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 21:27:51 2019.