Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2404. 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 14-Mar-2016 ****************************************** %chk=H:\1styearlab\MHardstaff_OptimisedN2.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. 0.54885 N 0. 0. -0.54885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 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 0.548850 2 7 0 0.000000 0.000000 -0.548850 --------------------------------------------------------------------- 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 0.548850 2 7 0 0.000000 0.000000 -0.548850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.9040905 59.9040905 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 23.6218303916 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= 6.13D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.523951711 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0093 ********************************************************************** 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 -- -14.44493 -14.44317 -1.12848 -0.55128 -0.46485 Alpha occ. eigenvalues -- -0.46485 -0.42716 Alpha virt. eigenvalues -- -0.02040 -0.02040 0.41706 0.58908 0.60439 Alpha virt. eigenvalues -- 0.60439 0.64034 0.75251 0.75251 0.79514 Alpha virt. eigenvalues -- 1.24692 1.44743 1.44743 1.55494 1.55494 Alpha virt. eigenvalues -- 1.94387 1.94387 2.41078 2.60154 2.60154 Alpha virt. eigenvalues -- 2.83247 3.29109 3.59454 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44493 -14.44317 -1.12848 -0.55128 -0.46485 1 1 N 1S 0.70193 0.70211 -0.16080 -0.15208 0.00000 2 2S 0.02479 0.02464 0.33936 0.33351 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45395 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00122 -0.00225 -0.23127 0.21611 0.00000 6 3S 0.00197 0.00557 0.18894 0.53548 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23268 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00162 -0.03230 0.06345 0.00000 10 4XX -0.00570 -0.00606 -0.01370 -0.00114 0.00000 11 4YY -0.00570 -0.00606 -0.01370 -0.00114 0.00000 12 4ZZ -0.00575 -0.00407 0.02133 -0.03360 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03898 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70193 -0.70211 -0.16080 0.15208 0.00000 17 2S 0.02479 -0.02464 0.33936 -0.33351 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45395 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00122 -0.00225 0.23127 0.21611 0.00000 21 3S 0.00197 -0.00557 0.18894 -0.53548 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23268 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00162 0.03230 0.06345 0.00000 25 4XX -0.00570 0.00606 -0.01370 0.00114 0.00000 26 4YY -0.00570 0.00606 -0.01370 0.00114 0.00000 27 4ZZ -0.00575 0.00407 0.02133 0.03360 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03898 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46485 -0.42716 -0.02040 -0.02040 0.41706 1 1 N 1S 0.00000 -0.05916 0.00000 0.00000 -0.09896 2 2S 0.00000 0.10555 0.00000 0.00000 0.24457 3 2PX 0.00000 0.00000 0.50434 0.00000 0.00000 4 2PY 0.45395 0.00000 0.00000 0.50434 0.00000 5 2PZ 0.00000 0.45870 0.00000 0.00000 -0.11158 6 3S 0.00000 0.34200 0.00000 0.00000 3.95767 7 3PX 0.00000 0.00000 0.56543 0.00000 0.00000 8 3PY 0.23268 0.00000 0.00000 0.56543 0.00000 9 3PZ 0.00000 0.19371 0.00000 0.00000 -2.62726 10 4XX 0.00000 0.00265 0.00000 0.00000 0.00061 11 4YY 0.00000 0.00265 0.00000 0.00000 0.00061 12 4ZZ 0.00000 -0.02889 0.00000 0.00000 0.04895 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01331 0.00000 0.00000 15 4YZ -0.03898 0.00000 0.00000 0.01331 0.00000 16 2 N 1S 0.00000 -0.05916 0.00000 0.00000 0.09896 17 2S 0.00000 0.10555 0.00000 0.00000 -0.24457 18 2PX 0.00000 0.00000 -0.50434 0.00000 0.00000 19 2PY 0.45395 0.00000 0.00000 -0.50434 0.00000 20 2PZ 0.00000 -0.45870 0.00000 0.00000 -0.11158 21 3S 0.00000 0.34200 0.00000 0.00000 -3.95767 22 3PX 0.00000 0.00000 -0.56543 0.00000 0.00000 23 3PY 0.23268 0.00000 0.00000 -0.56543 0.00000 24 3PZ 0.00000 -0.19371 0.00000 0.00000 -2.62726 25 4XX 0.00000 0.00265 0.00000 0.00000 -0.00061 26 4YY 0.00000 0.00265 0.00000 0.00000 -0.00061 27 4ZZ 0.00000 -0.02889 0.00000 0.00000 -0.04895 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01331 0.00000 0.00000 30 4YZ 0.03898 0.00000 0.00000 0.01331 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.58908 0.60439 0.60439 0.64034 0.75251 1 1 N 1S 0.02755 0.00000 0.00000 0.01121 0.00000 2 2S 0.45066 0.00000 0.00000 -0.73715 0.00000 3 2PX 0.00000 0.63056 0.00000 0.00000 -0.68625 4 2PY 0.00000 0.00000 0.63056 0.00000 0.00000 5 2PZ -0.36403 0.00000 0.00000 -0.37311 0.00000 6 3S -0.29604 0.00000 0.00000 1.04083 0.00000 7 3PX 0.00000 -0.62733 0.00000 0.00000 1.22249 8 3PY 0.00000 0.00000 -0.62733 0.00000 0.00000 9 3PZ 0.90114 0.00000 0.00000 0.37208 0.00000 10 4XX 0.04600 0.00000 0.00000 -0.14975 0.00000 11 4YY 0.04600 0.00000 0.00000 -0.14975 0.00000 12 4ZZ 0.15089 0.00000 0.00000 -0.17711 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08348 0.00000 0.00000 -0.04933 15 4YZ 0.00000 0.00000 -0.08348 0.00000 0.00000 16 2 N 1S 0.02755 0.00000 0.00000 0.01121 0.00000 17 2S 0.45066 0.00000 0.00000 -0.73715 0.00000 18 2PX 0.00000 0.63056 0.00000 0.00000 0.68625 19 2PY 0.00000 0.00000 0.63056 0.00000 0.00000 20 2PZ 0.36403 0.00000 0.00000 0.37311 0.00000 21 3S -0.29604 0.00000 0.00000 1.04083 0.00000 22 3PX 0.00000 -0.62733 0.00000 0.00000 -1.22249 23 3PY 0.00000 0.00000 -0.62733 0.00000 0.00000 24 3PZ -0.90114 0.00000 0.00000 -0.37208 0.00000 25 4XX 0.04600 0.00000 0.00000 -0.14975 0.00000 26 4YY 0.04600 0.00000 0.00000 -0.14975 0.00000 27 4ZZ 0.15089 0.00000 0.00000 -0.17711 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08348 0.00000 0.00000 -0.04933 30 4YZ 0.00000 0.00000 0.08348 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75251 0.79514 1.24692 1.44743 1.44743 1 1 N 1S 0.00000 -0.06753 -0.02091 0.00000 0.00000 2 2S 0.00000 -0.25764 -1.27224 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68625 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72520 0.28841 0.00000 0.00000 6 3S 0.00000 1.41016 6.99918 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.22249 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.07059 -3.15902 0.00000 0.00000 10 4XX 0.00000 -0.01469 -0.23396 0.00000 0.56401 11 4YY 0.00000 -0.01469 -0.23396 0.00000 -0.56401 12 4ZZ 0.00000 -0.31586 0.02239 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65126 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04933 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06753 0.02091 0.00000 0.00000 17 2S 0.00000 0.25764 1.27224 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68625 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72520 0.28841 0.00000 0.00000 21 3S 0.00000 -1.41016 -6.99918 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.22249 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.07059 -3.15902 0.00000 0.00000 25 4XX 0.00000 0.01469 0.23396 0.00000 0.56401 26 4YY 0.00000 0.01469 0.23396 0.00000 -0.56401 27 4ZZ 0.00000 0.31586 -0.02239 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65126 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04933 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.55494 1.55494 1.94387 1.94387 2.41078 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12937 2 2S 0.00000 0.00000 0.00000 0.00000 0.34559 3 2PX 0.26631 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.26631 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33359 6 3S 0.00000 0.00000 0.00000 0.00000 -0.53479 7 3PX -0.05757 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05757 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57020 10 4XX 0.00000 0.00000 0.00000 0.67578 0.67315 11 4YY 0.00000 0.00000 0.00000 -0.67578 0.67315 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55958 13 4XY 0.00000 0.00000 0.78032 0.00000 0.00000 14 4XZ 0.59920 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59920 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12937 17 2S 0.00000 0.00000 0.00000 0.00000 0.34559 18 2PX 0.26631 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.26631 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33359 21 3S 0.00000 0.00000 0.00000 0.00000 -0.53479 22 3PX -0.05757 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05757 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.57020 25 4XX 0.00000 0.00000 0.00000 -0.67578 0.67315 26 4YY 0.00000 0.00000 0.00000 0.67578 0.67315 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55958 28 4XY 0.00000 0.00000 -0.78032 0.00000 0.00000 29 4XZ -0.59920 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59920 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.60154 2.60154 2.83247 3.29109 3.59454 1 1 N 1S 0.00000 0.00000 0.00398 -0.24336 -0.35425 2 2S 0.00000 0.00000 0.47549 1.28472 0.53534 3 2PX -0.24579 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.24579 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.11014 -0.14096 0.42290 6 3S 0.00000 0.00000 3.24025 0.81206 4.02154 7 3PX -0.48865 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48865 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72364 0.05850 -1.26134 10 4XX 0.00000 0.00000 -0.49989 -0.79039 -1.08255 11 4YY 0.00000 0.00000 -0.49989 -0.79039 -1.08255 12 4ZZ 0.00000 0.00000 1.34652 -1.10412 -1.19539 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.11651 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.11651 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00398 -0.24336 0.35425 17 2S 0.00000 0.00000 -0.47549 1.28472 -0.53534 18 2PX 0.24579 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.24579 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.11014 0.14096 0.42290 21 3S 0.00000 0.00000 -3.24025 0.81206 -4.02154 22 3PX 0.48865 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48865 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72364 -0.05850 -1.26134 25 4XX 0.00000 0.00000 0.49989 -0.79039 1.08255 26 4YY 0.00000 0.00000 0.49989 -0.79039 1.08255 27 4ZZ 0.00000 0.00000 -1.34652 -1.10412 1.19539 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.11651 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.11651 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07632 2 2S -0.15367 0.47752 3 2PX 0.00000 0.00000 0.41213 4 2PY 0.00000 0.00000 0.00000 0.41213 5 2PZ -0.05050 0.08385 0.00000 0.00000 0.62120 6 3S -0.25351 0.55798 0.00000 0.00000 0.45777 7 3PX 0.00000 0.00000 0.21125 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21125 0.00000 9 3PZ -0.03350 0.06124 0.00000 0.00000 0.22008 10 4XX -0.01207 -0.01008 0.00000 0.00000 0.00831 11 4YY -0.01207 -0.01008 0.00000 0.00000 0.00831 12 4ZZ -0.00701 -0.01452 0.00000 0.00000 -0.05086 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03539 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03539 0.00000 16 2 N 1S 0.01196 -0.01998 0.00000 0.00000 0.08728 17 2S -0.01998 0.03016 0.00000 0.00000 -0.20424 18 2PX 0.00000 0.00000 0.41213 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41213 0.00000 20 2PZ -0.08728 0.20424 0.00000 0.00000 -0.43436 21 3S 0.05659 -0.15692 0.00000 0.00000 -0.00507 22 3PX 0.00000 0.00000 0.21125 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21125 0.00000 24 3PZ -0.00964 0.02325 0.00000 0.00000 -0.16521 25 4XX 0.00426 -0.00796 0.00000 0.00000 0.00925 26 4YY 0.00426 -0.00796 0.00000 0.00000 0.00925 27 4ZZ -0.01602 0.03071 0.00000 0.00000 -0.02184 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03539 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03539 0.00000 6 7 8 9 10 6 3S 0.87886 7 3PX 0.00000 0.10828 8 3PY 0.00000 0.00000 0.10828 9 3PZ 0.18824 0.00000 0.00000 0.08519 10 4XX -0.00468 0.00000 0.00000 0.00178 0.00053 11 4YY -0.00468 0.00000 0.00000 0.00178 0.00053 12 4ZZ -0.04775 0.00000 0.00000 -0.01682 -0.00055 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01814 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01814 0.00000 0.00000 16 2 N 1S 0.05659 0.00000 0.00000 0.00964 0.00426 17 2S -0.15692 0.00000 0.00000 -0.02325 -0.00796 18 2PX 0.00000 0.21125 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21125 0.00000 0.00000 20 2PZ 0.00507 0.00000 0.00000 -0.16521 -0.00925 21 3S -0.26821 0.00000 0.00000 0.05236 -0.00210 22 3PX 0.00000 0.10828 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10828 0.00000 0.00000 24 3PZ -0.05236 0.00000 0.00000 -0.06908 -0.00203 25 4XX -0.00210 0.00000 0.00000 0.00203 0.00038 26 4YY -0.00210 0.00000 0.00000 0.00203 0.00038 27 4ZZ 0.02431 0.00000 0.00000 -0.00832 -0.00080 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01814 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01814 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00053 12 4ZZ -0.00055 0.00494 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00304 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00304 16 2 N 1S 0.00426 -0.01602 0.00000 0.00000 0.00000 17 2S -0.00796 0.03071 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03539 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03539 20 2PZ -0.00925 0.02184 0.00000 0.00000 0.00000 21 3S -0.00210 0.02431 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01814 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01814 24 3PZ -0.00203 0.00832 0.00000 0.00000 0.00000 25 4XX 0.00038 -0.00080 0.00000 0.00000 0.00000 26 4YY 0.00038 -0.00080 0.00000 0.00000 0.00000 27 4ZZ -0.00080 0.00035 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 -0.00304 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00304 16 17 18 19 20 16 2 N 1S 2.07632 17 2S -0.15367 0.47752 18 2PX 0.00000 0.00000 0.41213 19 2PY 0.00000 0.00000 0.00000 0.41213 20 2PZ 0.05050 -0.08385 0.00000 0.00000 0.62120 21 3S -0.25351 0.55798 0.00000 0.00000 -0.45777 22 3PX 0.00000 0.00000 0.21125 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21125 0.00000 24 3PZ 0.03350 -0.06124 0.00000 0.00000 0.22008 25 4XX -0.01207 -0.01008 0.00000 0.00000 -0.00831 26 4YY -0.01207 -0.01008 0.00000 0.00000 -0.00831 27 4ZZ -0.00701 -0.01452 0.00000 0.00000 0.05086 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03539 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03539 0.00000 21 22 23 24 25 21 3S 0.87886 22 3PX 0.00000 0.10828 23 3PY 0.00000 0.00000 0.10828 24 3PZ -0.18824 0.00000 0.00000 0.08519 25 4XX -0.00468 0.00000 0.00000 -0.00178 0.00053 26 4YY -0.00468 0.00000 0.00000 -0.00178 0.00053 27 4ZZ -0.04775 0.00000 0.00000 0.01682 -0.00055 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01814 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01814 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00053 27 4ZZ -0.00055 0.00494 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00304 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00304 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07632 2 2S -0.03415 0.47752 3 2PX 0.00000 0.00000 0.41213 4 2PY 0.00000 0.00000 0.00000 0.41213 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62120 6 3S -0.04357 0.43272 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10970 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10970 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11429 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 -0.00924 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 -0.00047 0.00000 0.00000 -0.00437 17 2S -0.00047 0.00674 0.00000 0.00000 0.06162 18 2PX 0.00000 0.00000 0.05273 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05273 0.00000 20 2PZ -0.00437 0.06162 0.00000 0.00000 0.14935 21 3S 0.00402 -0.06028 0.00000 0.00000 0.00121 22 3PX 0.00000 0.00000 0.05279 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05279 0.00000 24 3PZ -0.00127 0.01316 0.00000 0.00000 0.01904 25 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00144 26 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00144 27 4ZZ -0.00196 0.01451 0.00000 0.00000 0.00958 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01034 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01034 0.00000 6 7 8 9 10 6 3S 0.87886 7 3PX 0.00000 0.10828 8 3PY 0.00000 0.00000 0.10828 9 3PZ 0.00000 0.00000 0.00000 0.08519 10 4XX -0.00314 0.00000 0.00000 0.00000 0.00053 11 4YY -0.00314 0.00000 0.00000 0.00000 0.00018 12 4ZZ -0.03201 0.00000 0.00000 0.00000 -0.00018 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00402 0.00000 0.00000 -0.00127 0.00001 17 2S -0.06028 0.00000 0.00000 0.01316 -0.00097 18 2PX 0.00000 0.05279 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05279 0.00000 0.00000 20 2PZ 0.00121 0.00000 0.00000 0.01904 -0.00144 21 3S -0.16996 0.00000 0.00000 -0.03169 -0.00068 22 3PX 0.00000 0.06862 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06862 0.00000 0.00000 24 3PZ -0.03169 0.00000 0.00000 -0.00384 -0.00100 25 4XX -0.00068 0.00000 0.00000 -0.00100 0.00007 26 4YY -0.00068 0.00000 0.00000 -0.00100 0.00002 27 4ZZ 0.01095 0.00000 0.00000 0.00349 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00410 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00410 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00053 12 4ZZ -0.00018 0.00494 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00304 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00304 16 2 N 1S 0.00001 -0.00196 0.00000 0.00000 0.00000 17 2S -0.00097 0.01451 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01034 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01034 20 2PZ -0.00144 0.00958 0.00000 0.00000 0.00000 21 3S -0.00068 0.01095 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00410 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00410 24 3PZ -0.00100 0.00349 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00017 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 0.00133 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 16 17 18 19 20 16 2 N 1S 2.07632 17 2S -0.03415 0.47752 18 2PX 0.00000 0.00000 0.41213 19 2PY 0.00000 0.00000 0.00000 0.41213 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62120 21 3S -0.04357 0.43272 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10970 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10970 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11429 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 -0.00924 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 0.87886 22 3PX 0.00000 0.10828 23 3PY 0.00000 0.00000 0.10828 24 3PZ 0.00000 0.00000 0.00000 0.08519 25 4XX -0.00314 0.00000 0.00000 0.00000 0.00053 26 4YY -0.00314 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.03201 0.00000 0.00000 0.00000 -0.00018 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00053 27 4ZZ -0.00018 0.00494 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00304 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00304 Gross orbital populations: 1 1 1 N 1S 1.99300 2 2S 0.88737 3 2PX 0.63770 4 2PY 0.63770 5 2PZ 0.96902 6 3S 0.98262 7 3PX 0.34349 8 3PY 0.34349 9 3PZ 0.19637 10 4XX -0.01384 11 4YY -0.01384 12 4ZZ -0.00071 13 4XY 0.00000 14 4XZ 0.01881 15 4YZ 0.01881 16 2 N 1S 1.99300 17 2S 0.88737 18 2PX 0.63770 19 2PY 0.63770 20 2PZ 0.96902 21 3S 0.98262 22 3PX 0.34349 23 3PY 0.34349 24 3PZ 0.19637 25 4XX -0.01384 26 4YY -0.01384 27 4ZZ -0.00071 28 4XY 0.00000 29 4XZ 0.01881 30 4YZ 0.01881 Condensed to atoms (all electrons): 1 2 1 N 6.445191 0.554809 2 N 0.554809 6.445191 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): = 38.5921 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= -10.0256 YY= -10.0256 ZZ= -11.5999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5248 YY= 0.5248 ZZ= -1.0496 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= -7.9699 YYYY= -7.9699 ZZZZ= -30.2707 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6566 XXZZ= -6.0151 YYZZ= -6.0151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.362183039165D+01 E-N=-3.029997822064D+02 KE= 1.085194299308D+02 Symmetry AG KE= 5.306286583292D+01 Symmetry B1G KE= 1.414058362873D-34 Symmetry B2G KE= 1.351911539324D-32 Symmetry B3G KE= 6.803405565310D-33 Symmetry AU KE= 4.626915529756D-34 Symmetry B1U KE= 4.865152223987D+01 Symmetry B2U KE= 3.402520928993D+00 Symmetry B3U KE= 3.402520928993D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.444930 21.953294 2 (SGU)--O -14.443170 21.970952 3 (SGG)--O -1.128484 2.559753 4 (SGU)--O -0.551283 2.354809 5 (PIU)--O -0.464848 1.701260 6 (PIU)--O -0.464848 1.701260 7 (SGG)--O -0.427158 2.018385 8 (PIG)--V -0.020397 2.076132 9 (PIG)--V -0.020397 2.076132 10 (SGU)--V 0.417062 1.593767 11 (SGG)--V 0.589080 1.498038 12 (PIU)--V 0.604393 2.330978 13 (PIU)--V 0.604393 2.330978 14 (SGG)--V 0.640343 2.070430 15 (PIG)--V 0.752507 2.687230 16 (PIG)--V 0.752507 2.687230 17 (SGU)--V 0.795143 3.552934 18 (SGU)--V 1.246918 2.916523 19 (DLTG)--V 1.447427 2.591091 20 (DLTG)--V 1.447427 2.591091 21 (PIU)--V 1.554936 3.007759 22 (PIU)--V 1.554936 3.007759 23 (DLTU)--V 1.943868 3.099915 24 (DLTU)--V 1.943868 3.099915 25 (SGG)--V 2.410784 4.100193 26 (PIG)--V 2.601544 3.940302 27 (PIG)--V 2.601544 3.940302 28 (SGU)--V 2.832470 5.949324 29 (SGG)--V 3.291085 8.473908 30 (SGU)--V 3.594543 9.647112 Total kinetic energy from orbitals= 1.085194299308D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.22409 2 N 1 S Val( 2S) 1.61961 -0.66068 3 N 1 S Ryd( 3S) 0.02234 0.91375 4 N 1 S Ryd( 4S) 0.00002 3.37726 5 N 1 px Val( 2p) 0.99535 -0.22010 6 N 1 px Ryd( 3p) 0.00003 0.67288 7 N 1 py Val( 2p) 0.99535 -0.22010 8 N 1 py Ryd( 3p) 0.00003 0.67288 9 N 1 pz Val( 2p) 1.34621 -0.18408 10 N 1 pz Ryd( 3p) 0.00684 0.62549 11 N 1 dxy Ryd( 3d) 0.00000 1.69565 12 N 1 dxz Ryd( 3d) 0.00462 2.06129 13 N 1 dyz Ryd( 3d) 0.00462 2.06129 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69565 15 N 1 dz2 Ryd( 3d) 0.00524 2.56355 16 N 2 S Cor( 1S) 1.99975 -14.22409 17 N 2 S Val( 2S) 1.61961 -0.66068 18 N 2 S Ryd( 3S) 0.02234 0.91375 19 N 2 S Ryd( 4S) 0.00002 3.37726 20 N 2 px Val( 2p) 0.99535 -0.22010 21 N 2 px Ryd( 3p) 0.00003 0.67288 22 N 2 py Val( 2p) 0.99535 -0.22010 23 N 2 py Ryd( 3p) 0.00003 0.67288 24 N 2 pz Val( 2p) 1.34621 -0.18408 25 N 2 pz Ryd( 3p) 0.00684 0.62549 26 N 2 dxy Ryd( 3d) 0.00000 1.69565 27 N 2 dxz Ryd( 3d) 0.00462 2.06129 28 N 2 dyz Ryd( 3d) 0.00462 2.06129 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69565 30 N 2 dz2 Ryd( 3d) 0.00524 2.56355 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95652 0.04373 7.00000 N 2 0.00000 1.99975 4.95652 0.04373 7.00000 ======================================================================= * Total * 0.00000 3.99949 9.91304 0.08747 14.00000 Natural Population -------------------------------------------------------- Core 3.99949 ( 99.9873% of 4) Valence 9.91304 ( 99.1304% of 10) Natural Minimal Basis 13.91253 ( 99.3752% of 14) Natural Rydberg Basis 0.08747 ( 0.6248% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.34)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 13.98630 0.01370 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99949 ( 99.987% of 4) Valence Lewis 9.98681 ( 99.868% of 10) ================== ============================ Total Lewis 13.98630 ( 99.902% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01370 ( 0.098% of 14) ================== ============================ Total non-Lewis 0.01370 ( 0.098% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.28%)p 1.60( 61.32%)d 0.01( 0.40%) 0.0000 -0.6066 0.1217 -0.0016 0.0000 0.0000 0.0000 0.0000 0.7815 0.0500 0.0000 0.0000 0.0000 0.0000 -0.0632 ( 50.00%) 0.7071* N 2 s( 38.28%)p 1.60( 61.32%)d 0.01( 0.40%) 0.0000 -0.6066 0.1217 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.7815 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0632 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0679 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0679 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( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0679 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0679 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. (1.99340) LP ( 1) N 1 s( 63.00%)p 0.59( 36.94%)d 0.00( 0.05%) -0.0003 0.7924 0.0465 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6074 -0.0225 0.0000 0.0000 0.0000 0.0000 -0.0232 7. (1.99340) LP ( 1) N 2 s( 63.00%)p 0.59( 36.94%)d 0.00( 0.05%) -0.0003 0.7924 0.0465 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6074 0.0225 0.0000 0.0000 0.0000 0.0000 -0.0232 8. (0.00681) RY*( 1) N 1 s( 47.62%)p 1.05( 50.00%)d 0.05( 2.38%) 0.0000 0.0631 0.6851 0.0533 0.0000 0.0000 0.0000 0.0000 -0.1147 0.6977 0.0000 0.0000 0.0000 0.0000 -0.1544 9. (0.00004) RY*( 2) N 1 s( 43.41%)p 0.67( 28.97%)d 0.64( 27.62%) 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( 0.46%)d99.99( 99.54%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 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( 7.77%)p 2.93( 22.73%)d 8.95( 69.51%) 18. (0.00681) RY*( 1) N 2 s( 47.62%)p 1.05( 50.00%)d 0.05( 2.38%) 0.0000 0.0631 0.6851 0.0533 0.0000 0.0000 0.0000 0.0000 0.1147 -0.6977 0.0000 0.0000 0.0000 0.0000 -0.1544 19. (0.00004) RY*( 2) N 2 s( 43.41%)p 0.67( 28.97%)d 0.64( 27.62%) 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( 0.46%)d99.99( 99.54%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 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( 7.77%)p 2.93( 22.73%)d 8.95( 69.51%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.28%)p 1.60( 61.32%)d 0.01( 0.40%) ( 50.00%) -0.7071* N 2 s( 38.28%)p 1.60( 61.32%)d 0.01( 0.40%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 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 0.53 1.99 0.029 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.53 1.99 0.029 4. CR ( 1) N 1 / 18. RY*( 1) N 2 4.09 14.96 0.221 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.09 14.96 0.221 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.70 1.37 0.092 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.70 1.37 0.092 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 -1.25467 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46485 3. BD ( 3) N 1 - N 2 2.00000 -0.46485 4. CR ( 1) N 1 1.99975 -14.22481 18(v) 5. CR ( 1) N 2 1.99975 -14.22481 8(v) 6. LP ( 1) N 1 1.99340 -0.63748 18(v) 7. LP ( 1) N 2 1.99340 -0.63748 8(v) 8. RY*( 1) N 1 0.00681 0.73626 9. RY*( 2) N 1 0.00004 1.43395 10. RY*( 3) N 1 0.00000 0.67380 11. RY*( 4) N 1 0.00000 0.67380 12. RY*( 5) N 1 0.00000 3.33474 13. RY*( 6) N 1 0.00000 1.69565 14. RY*( 7) N 1 0.00000 2.05735 15. RY*( 8) N 1 0.00000 2.05735 16. RY*( 9) N 1 0.00000 1.69565 17. RY*( 10) N 1 0.00000 1.93486 18. RY*( 1) N 2 0.00681 0.73626 19. RY*( 2) N 2 0.00004 1.43395 20. RY*( 3) N 2 0.00000 0.67380 21. RY*( 4) N 2 0.00000 0.67380 22. RY*( 5) N 2 0.00000 3.33474 23. RY*( 6) N 2 0.00000 1.69565 24. RY*( 7) N 2 0.00000 2.05735 25. RY*( 8) N 2 0.00000 2.05735 26. RY*( 9) N 2 0.00000 1.69565 27. RY*( 10) N 2 0.00000 1.93486 28. BD*( 1) N 1 - N 2 0.00000 0.92203 29. BD*( 2) N 1 - N 2 0.00000 0.03069 30. BD*( 3) N 1 - N 2 0.00000 0.03069 ------------------------------- Total Lewis 13.98630 ( 99.9021%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01370 ( 0.0978%) ------------------------------- 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 0.024244116 2 7 0.000000000 0.000000000 -0.024244116 ------------------------------------------------------------------- Cartesian Forces: Max 0.024244116 RMS 0.013997347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024244116 RMS 0.024244116 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 1.79059 ITU= 0 Eigenvalues --- 1.79059 RFO step: Lambda=-3.28198817D-04 EMin= 1.79058973D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00957229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.14D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07435 0.02424 0.00000 0.01354 0.01354 2.08789 Item Value Threshold Converged? Maximum Force 0.024244 0.000450 NO RMS Force 0.024244 0.000300 NO Maximum Displacement 0.006769 0.001800 NO RMS Displacement 0.009572 0.001200 NO Predicted change in Energy=-1.641295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552432 2 7 0 0.000000 0.000000 -0.552432 --------------------------------------------------------------------- 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 0.552432 2 7 0 0.000000 0.000000 -0.552432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.1298081 59.1298081 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 23.4686734547 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= 6.33D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\MHardstaff_OptimisedN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524127526 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0096 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 0.001920753 2 7 0.000000000 0.000000000 -0.001920753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920753 RMS 0.001108947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001920753 RMS 0.001920753 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= -1.76D-04 DEPred=-1.64D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 5.0454D-01 4.0612D-02 Trust test= 1.07D+00 RLast= 1.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.64903 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.64903 RFO step: Lambda= 0.00000000D+00 EMin= 1.64903151D+00 Quartic linear search produced a step of 0.08849. Iteration 1 RMS(Cart)= 0.00084703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.67D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08789 0.00192 0.00120 0.00000 0.00120 2.08909 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-1.117720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- 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 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0620178 59.0620178 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 23.4552165673 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\MHardstaff_OptimisedN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128676 A.U. after 5 cycles NFock= 5 Conv=0.75D-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 -0.000000173 2 7 0.000000000 0.000000000 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000173 RMS 0.000000100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000173 RMS 0.000000173 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 DE= -1.15D-06 DEPred=-1.12D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-03 DXNew= 5.0454D-01 3.5936D-03 Trust test= 1.03D+00 RLast= 1.20D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.64903 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.64903 RFO step: Lambda= 0.00000000D+00 EMin= 1.64903151D+00 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.31D-24 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.081384D-15 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 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- 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 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0620178 59.0620178 ********************************************************************** 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 0.75115 0.75115 0.78521 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59370 2.59370 Alpha virt. eigenvalues -- 2.81673 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 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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 0.43437 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 6.450381 0.549619 2 N 0.549619 6.450381 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): = 38.8468 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= -30.5670 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= 2.345521656734D+01 E-N=-3.026346794341D+02 KE= 1.084740731847D+02 Symmetry AG KE= 5.302688023538D+01 Symmetry B1G KE= 1.382928992662D-34 Symmetry B2G KE= 2.218330662379D-32 Symmetry B3G KE= 3.834315631257D-32 Symmetry AU KE= 4.501389148133D-34 Symmetry B1U KE= 4.865763868783D+01 Symmetry B2U KE= 3.394777130734D+00 Symmetry B3U KE= 3.394777130734D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446765 21.954600 2 (SGU)--O -14.445118 21.970867 3 (SGG)--O -1.123835 2.539923 4 (SGU)--O -0.553422 2.357952 5 (PIU)--O -0.462400 1.697389 6 (PIU)--O -0.462400 1.697389 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024120 2.078640 9 (PIG)--V -0.024120 2.078640 10 (SGU)--V 0.413661 1.621583 11 (SGG)--V 0.591051 1.501998 12 (PIU)--V 0.605900 2.341446 13 (PIU)--V 0.605900 2.341446 14 (SGG)--V 0.640052 2.074481 15 (PIG)--V 0.751155 2.680776 16 (PIG)--V 0.751155 2.680776 17 (SGU)--V 0.785206 3.559766 18 (SGU)--V 1.238911 2.872873 19 (DLTG)--V 1.449911 2.592485 20 (DLTG)--V 1.449911 2.592485 21 (PIU)--V 1.548002 2.994397 22 (PIU)--V 1.548002 2.994397 23 (DLTU)--V 1.939014 3.095259 24 (DLTU)--V 1.939014 3.095259 25 (SGG)--V 2.404339 4.078037 26 (PIG)--V 2.593696 3.925284 27 (PIG)--V 2.593696 3.925284 28 (SGU)--V 2.816735 5.872807 29 (SGG)--V 3.289400 8.512716 30 (SGU)--V 3.588179 9.618860 Total kinetic energy from orbitals= 1.084740731847D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23055 2 N 1 S Val( 2S) 1.62481 -0.66455 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 -14.23055 17 N 2 S Val( 2S) 1.62481 -0.66455 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 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% 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 -1.24061 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 -14.23124 18(v) 5. CR ( 1) N 2 1.99975 -14.23124 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 0.89835 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-CHWS-124|FOpt|RB3LYP|6-31G(d,p)|N2|MH4815|14-Mar -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||N2 Optimisation||0,1|N,0.,0.,0.5527487488|N,0 .,0.,-0.5527487488||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.52412 87|RMSD=7.544e-009|RMSF=9.997e-008|Dipole=0.,0.,0.|Quadrupole=0.386137 ,0.386137,-0.772274,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 16:18:07 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\MHardstaff_OptimisedN2.chk" --------------- N2 Optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5527487488 N,0,0.,0.,-0.5527487488 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 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- 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 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0620178 59.0620178 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 23.4552165673 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\MHardstaff_OptimisedN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128676 A.U. after 1 cycles NFock= 1 Conv=0.25D-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. 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 0.75115 0.75115 0.78521 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59370 2.59370 Alpha virt. eigenvalues -- 2.81673 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 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.00000 0.50483 0.00000 4 2PY 0.00000 0.00000 0.50483 0.00000 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12329 6 3S 0.00000 0.34074 0.00000 0.00000 3.85303 7 3PX 0.23422 0.00000 0.00000 0.55955 0.00000 8 3PY 0.00000 0.00000 0.55955 0.00000 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58358 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 0.00000 0.01323 0.00000 15 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 0.00000 -0.50483 0.00000 19 2PY 0.00000 0.00000 -0.50483 0.00000 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12329 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85303 22 3PX 0.23422 0.00000 0.00000 -0.55955 0.00000 23 3PY 0.00000 0.00000 -0.55955 0.00000 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58358 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 0.00000 0.01323 0.00000 30 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45990 0.00000 0.00000 -0.73279 0.00000 3 2PX 0.00000 0.63285 0.00000 0.00000 -0.68548 4 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31152 0.00000 0.00000 1.03742 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21683 8 3PY 0.00000 0.00000 -0.62768 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 0.15520 0.00000 0.00000 -0.17385 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693 15 4YZ 0.00000 0.00000 -0.08311 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 -0.73279 0.00000 18 2PX 0.00000 0.63285 0.00000 0.00000 0.68548 19 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000 21 3S -0.31152 0.00000 0.00000 1.03742 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21683 23 3PY 0.00000 0.00000 -0.62768 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 0.15520 0.00000 0.00000 -0.17385 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04693 30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 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 1.24286 6.89715 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 0.01560 -3.12455 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 -0.04693 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000 17 2S 0.00000 0.24427 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000 21 3S 0.00000 -1.24286 -6.89715 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21683 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01560 -3.12455 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 4ZZ 0.00000 0.31293 -0.01062 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54800 1.54800 1.93901 1.93901 2.40434 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.00000 0.26229 0.00000 0.00000 0.00000 4 2PY 0.26229 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33725 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52844 7 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000 8 3PY -0.05546 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56337 10 4XX 0.00000 0.00000 0.00000 0.67400 0.66677 11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66677 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000 14 4XZ 0.00000 0.59916 0.00000 0.00000 0.00000 15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.00000 0.26229 0.00000 0.00000 0.00000 19 2PY 0.26229 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33725 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52844 22 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000 23 3PY -0.05546 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56337 25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66677 26 4YY 0.00000 0.00000 0.00000 0.67400 0.66677 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000 29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59370 2.59370 2.81673 3.28940 3.58818 1 1 N 1S 0.00000 0.00000 0.00113 -0.24613 -0.35228 2 2S 0.00000 0.00000 0.43798 1.27467 0.54797 3 2PX 0.00000 -0.23457 0.00000 0.00000 0.00000 4 2PY -0.23457 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08743 -0.13975 0.41626 6 3S 0.00000 0.00000 3.22496 0.81712 3.95507 7 3PX 0.00000 -0.48348 0.00000 0.00000 0.00000 8 3PY -0.48348 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72696 0.05301 -1.23982 10 4XX 0.00000 0.00000 -0.49823 -0.79686 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79686 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09207 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.10799 0.00000 0.00000 0.00000 15 4YZ 1.10799 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00113 -0.24613 0.35228 17 2S 0.00000 0.00000 -0.43798 1.27467 -0.54797 18 2PX 0.00000 0.23457 0.00000 0.00000 0.00000 19 2PY 0.23457 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08743 0.13975 0.41626 21 3S 0.00000 0.00000 -3.22496 0.81712 -3.95507 22 3PX 0.00000 0.48348 0.00000 0.00000 0.00000 23 3PY 0.48348 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72696 -0.05301 -1.23982 25 4XX 0.00000 0.00000 0.49823 -0.79686 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79686 1.08154 27 4ZZ 0.00000 0.00000 -1.34846 -1.09207 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.10799 0.00000 0.00000 0.00000 30 4YZ 1.10799 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47981 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ -0.05092 0.08420 0.00000 0.00000 0.61856 6 3S -0.25414 0.56011 0.00000 0.00000 0.45429 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08569 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20256 18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000 20 2PZ -0.08569 0.20256 0.00000 0.00000 -0.43504 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 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 -0.00917 0.02284 0.00000 0.00000 -0.16693 25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00904 26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00904 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87711 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04750 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00917 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00783 18 2PX 0.00000 0.21248 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21248 0.00000 0.00000 20 2PZ 0.00389 0.00000 0.00000 -0.16693 -0.00904 21 3S -0.26733 0.00000 0.00000 0.05342 -0.00209 22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000 24 3PZ -0.05342 0.00000 0.00000 -0.07010 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00783 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 0.56011 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 -0.18689 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 0.43437 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 0.43437 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 6.450381 0.549619 2 N 0.549619 6.450381 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): = 38.8468 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= -30.5670 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= 2.345521656734D+01 E-N=-3.026346795052D+02 KE= 1.084740732249D+02 Symmetry AG KE= 5.302688025238D+01 Symmetry B1G KE= 1.382928994126D-34 Symmetry B2G KE= 3.337543288133D-32 Symmetry B3G KE= 1.637292152420D-32 Symmetry AU KE= 4.501389107143D-34 Symmetry B1U KE= 4.865763869961D+01 Symmetry B2U KE= 3.394777136442D+00 Symmetry B3U KE= 3.394777136442D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446765 21.954600 2 (SGU)--O -14.445118 21.970867 3 (SGG)--O -1.123835 2.539923 4 (SGU)--O -0.553422 2.357952 5 (PIU)--O -0.462400 1.697389 6 (PIU)--O -0.462400 1.697389 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024120 2.078640 9 (PIG)--V -0.024120 2.078640 10 (SGU)--V 0.413661 1.621583 11 (SGG)--V 0.591051 1.501998 12 (PIU)--V 0.605900 2.341446 13 (PIU)--V 0.605900 2.341446 14 (SGG)--V 0.640052 2.074481 15 (PIG)--V 0.751154 2.680776 16 (PIG)--V 0.751154 2.680776 17 (SGU)--V 0.785206 3.559766 18 (SGU)--V 1.238911 2.872873 19 (DLTG)--V 1.449911 2.592485 20 (DLTG)--V 1.449911 2.592485 21 (PIU)--V 1.548002 2.994397 22 (PIU)--V 1.548002 2.994397 23 (DLTU)--V 1.939014 3.095259 24 (DLTU)--V 1.939014 3.095259 25 (SGG)--V 2.404339 4.078037 26 (PIG)--V 2.593696 3.925284 27 (PIG)--V 2.593696 3.925284 28 (SGU)--V 2.816735 5.872807 29 (SGG)--V 3.289400 8.512716 30 (SGU)--V 3.588179 9.618860 Total kinetic energy from orbitals= 1.084740732249D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23055 2 N 1 S Val( 2S) 1.62481 -0.66455 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 -14.23055 17 N 2 S Val( 2S) 1.62481 -0.66455 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 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% 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 -1.24061 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 -14.23124 18(v) 5. CR ( 1) N 2 1.99975 -14.23124 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 0.89835 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 --- -0.0012 -0.0010 -0.0009 4.5832 4.5832 2457.3309 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 -- 2457.3309 Red. masses -- 14.0031 Frc consts -- 49.8197 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 30.55671 30.55671 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) 2.83453 Rotational constant (GHZ): 59.062018 Zero-point vibrational energy 14698.1 (Joules/Mol) 3.51293 (Kcal/Mol) Vibrational temperatures: 3535.55 (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= -0.012852 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 0.815210D+06 5.911270 13.611201 Total V=0 0.306382D+09 8.486263 19.540342 Vib (Bot) 0.266079D-02 -2.574990 -5.929134 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 0.525926D+02 1.720924 3.962575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000174 2 7 0.000000000 0.000000000 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000174 RMS 0.000000101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000174 RMS 0.000000174 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 1.59997 ITU= 0 Eigenvalues --- 1.59997 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-24 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.497820D-15 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-CHWS-124|Freq|RB3LYP|6-31G(d,p)|N2|MH4815|14-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||N2 Optimisation||0,1|N,0.,0.,0.5527487488|N,0.,0.,-0.552748 7488||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=2.513e -010|RMSF=1.007e-007|ZeroPoint=0.0055982|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=6.1378889,0.,6.1378889,0.,0.,13.3337674|PG=D*H [C*(N1.N1)]|NIma g=0||0.00000557,0.,0.00000557,0.,0.,1.59997097,-0.00000557,0.,0.,0.000 00557,0.,-0.00000557,0.,0.,0.00000557,0.,0.,-1.59997097,0.,0.,1.599970 97||0.,0.,0.00000017,0.,0.,-0.00000017|||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 16:18:12 2016.