Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1188. 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 22-Feb-2016 ****************************************** %chk=H:\1styearlab\Alistair_Sturgiss_N2_opt3_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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 -1.89687 1.26151 0. N -0.93923 1.29834 0. Add virtual bond connecting atoms N2 and N1 Dist= 1.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9584 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 -1.896869 1.261510 0.000000 2 7 0 -0.939227 1.298343 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.479175 2 7 0 0.000000 0.000000 -0.479175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 78.5913532 78.5913532 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 27.0565669467 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.15D-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) (PIU) (PIU) (SGU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (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) = -109.435014514 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.9981 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.41303 -14.40665 -1.21033 -0.51547 -0.51547 Alpha occ. eigenvalues -- -0.51071 -0.43162 Alpha virt. eigenvalues -- 0.05519 0.05519 0.45564 0.55733 0.57099 Alpha virt. eigenvalues -- 0.57099 0.64475 0.78457 0.78457 0.97569 Alpha virt. eigenvalues -- 1.40819 1.40819 1.44877 1.70392 1.70392 Alpha virt. eigenvalues -- 2.04014 2.04014 2.48248 2.74533 2.74533 Alpha virt. eigenvalues -- 3.29696 3.31866 3.75273 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -14.41303 -14.40665 -1.21033 -0.51547 -0.51547 1 1 N 1S 0.70137 0.70240 -0.17773 0.00000 0.00000 2 2S 0.02544 0.02679 0.32993 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.46229 4 2PY 0.00000 0.00000 0.00000 0.46229 0.00000 5 2PZ -0.00175 -0.00417 -0.25925 0.00000 0.00000 6 3S 0.00230 0.00952 0.16227 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.20173 8 3PY 0.00000 0.00000 0.00000 0.20173 0.00000 9 3PZ 0.00043 -0.00300 -0.02457 0.00000 0.00000 10 4XX -0.00618 -0.00663 -0.01721 0.00000 0.00000 11 4YY -0.00618 -0.00663 -0.01721 0.00000 0.00000 12 4ZZ -0.00565 -0.00354 0.02709 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 -0.04204 15 4YZ 0.00000 0.00000 0.00000 -0.04204 0.00000 16 2 N 1S 0.70137 -0.70240 -0.17773 0.00000 0.00000 17 2S 0.02544 -0.02679 0.32993 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.46229 19 2PY 0.00000 0.00000 0.00000 0.46229 0.00000 20 2PZ 0.00175 -0.00417 0.25925 0.00000 0.00000 21 3S 0.00230 -0.00952 0.16227 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.20173 23 3PY 0.00000 0.00000 0.00000 0.20173 0.00000 24 3PZ -0.00043 -0.00300 0.02457 0.00000 0.00000 25 4XX -0.00618 0.00663 -0.01721 0.00000 0.00000 26 4YY -0.00618 0.00663 -0.01721 0.00000 0.00000 27 4ZZ -0.00565 0.00354 0.02709 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 0.04204 30 4YZ 0.00000 0.00000 0.00000 0.04204 0.00000 6 7 8 9 10 (SGU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.51071 -0.43162 0.05519 0.05519 0.45564 1 1 N 1S -0.14766 -0.05118 0.00000 0.00000 -0.08552 2 2S 0.30603 0.10867 0.00000 0.00000 0.23777 3 2PX 0.00000 0.00000 0.00000 0.48940 0.00000 4 2PY 0.00000 0.00000 0.48940 0.00000 0.00000 5 2PZ 0.24615 0.45631 0.00000 0.00000 0.03428 6 3S 0.54341 0.35830 0.00000 0.00000 6.26282 7 3PX 0.00000 0.00000 0.00000 0.70335 0.00000 8 3PY 0.00000 0.00000 0.70335 0.00000 0.00000 9 3PZ 0.08399 0.17857 0.00000 0.00000 -3.40338 10 4XX 0.00056 0.00633 0.00000 0.00000 -0.00978 11 4YY 0.00056 0.00633 0.00000 0.00000 -0.00978 12 4ZZ -0.03101 -0.03409 0.00000 0.00000 0.06142 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01397 0.00000 15 4YZ 0.00000 0.00000 0.01397 0.00000 0.00000 16 2 N 1S 0.14766 -0.05118 0.00000 0.00000 0.08552 17 2S -0.30603 0.10867 0.00000 0.00000 -0.23777 18 2PX 0.00000 0.00000 0.00000 -0.48940 0.00000 19 2PY 0.00000 0.00000 -0.48940 0.00000 0.00000 20 2PZ 0.24615 -0.45631 0.00000 0.00000 0.03428 21 3S -0.54341 0.35830 0.00000 0.00000 -6.26282 22 3PX 0.00000 0.00000 0.00000 -0.70335 0.00000 23 3PY 0.00000 0.00000 -0.70335 0.00000 0.00000 24 3PZ 0.08399 -0.17857 0.00000 0.00000 -3.40338 25 4XX -0.00056 0.00633 0.00000 0.00000 0.00978 26 4YY -0.00056 0.00633 0.00000 0.00000 0.00978 27 4ZZ 0.03101 -0.03409 0.00000 0.00000 -0.06142 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01397 0.00000 30 4YZ 0.00000 0.00000 0.01397 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.55733 0.57099 0.57099 0.64475 0.78457 1 1 N 1S 0.02620 0.00000 0.00000 0.00869 0.00000 2 2S 0.32932 0.00000 0.00000 -0.75681 0.00000 3 2PX 0.00000 -0.58460 0.00000 0.00000 -0.69967 4 2PY 0.00000 0.00000 -0.58460 0.00000 0.00000 5 2PZ -0.36220 0.00000 0.00000 -0.33791 0.00000 6 3S -0.08301 0.00000 0.00000 1.06165 0.00000 7 3PX 0.00000 0.62137 0.00000 0.00000 1.33629 8 3PY 0.00000 0.00000 0.62137 0.00000 0.00000 9 3PZ 1.07086 0.00000 0.00000 0.20197 0.00000 10 4XX 0.02872 0.00000 0.00000 -0.15902 0.00000 11 4YY 0.02872 0.00000 0.00000 -0.15902 0.00000 12 4ZZ 0.08291 0.00000 0.00000 -0.23514 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08375 0.00000 0.00000 -0.10458 15 4YZ 0.00000 0.00000 0.08375 0.00000 0.00000 16 2 N 1S 0.02620 0.00000 0.00000 0.00869 0.00000 17 2S 0.32932 0.00000 0.00000 -0.75681 0.00000 18 2PX 0.00000 -0.58460 0.00000 0.00000 0.69967 19 2PY 0.00000 0.00000 -0.58460 0.00000 0.00000 20 2PZ 0.36220 0.00000 0.00000 0.33791 0.00000 21 3S -0.08301 0.00000 0.00000 1.06165 0.00000 22 3PX 0.00000 0.62137 0.00000 0.00000 -1.33629 23 3PY 0.00000 0.00000 0.62137 0.00000 0.00000 24 3PZ -1.07086 0.00000 0.00000 -0.20197 0.00000 25 4XX 0.02872 0.00000 0.00000 -0.15902 0.00000 26 4YY 0.02872 0.00000 0.00000 -0.15902 0.00000 27 4ZZ 0.08291 0.00000 0.00000 -0.23514 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.08375 0.00000 0.00000 -0.10458 30 4YZ 0.00000 0.00000 -0.08375 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGU)--V Eigenvalues -- 0.78457 0.97569 1.40819 1.40819 1.44877 1 1 N 1S 0.00000 -0.08773 0.00000 0.00000 0.02099 2 2S 0.00000 -0.61080 0.00000 0.00000 -1.11345 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.69967 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.61155 0.00000 0.00000 0.35094 6 3S 0.00000 5.75202 0.00000 0.00000 8.62546 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.33629 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.94503 0.00000 0.00000 -3.58955 10 4XX 0.00000 -0.05119 0.00000 0.54354 -0.29393 11 4YY 0.00000 -0.05119 0.00000 -0.54354 -0.29393 12 4ZZ 0.00000 -0.31603 0.00000 0.00000 0.29271 13 4XY 0.00000 0.00000 0.62763 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.10458 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.08773 0.00000 0.00000 -0.02099 17 2S 0.00000 0.61080 0.00000 0.00000 1.11345 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.69967 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.61155 0.00000 0.00000 0.35094 21 3S 0.00000 -5.75202 0.00000 0.00000 -8.62546 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.33629 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -1.94503 0.00000 0.00000 -3.58955 25 4XX 0.00000 0.05119 0.00000 0.54354 0.29393 26 4YY 0.00000 0.05119 0.00000 -0.54354 0.29393 27 4ZZ 0.00000 0.31603 0.00000 0.00000 -0.29271 28 4XY 0.00000 0.00000 0.62763 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.10458 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.70392 1.70392 2.04014 2.04014 2.48248 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.19780 2 2S 0.00000 0.00000 0.00000 0.00000 0.36333 3 2PX 0.00000 0.33209 0.00000 0.00000 0.00000 4 2PY 0.33209 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.24444 6 3S 0.00000 0.00000 0.00000 0.00000 -0.61397 7 3PX 0.00000 -0.09072 0.00000 0.00000 0.00000 8 3PY -0.09072 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.70075 10 4XX 0.00000 0.00000 0.00000 0.71639 0.75311 11 4YY 0.00000 0.00000 0.00000 -0.71639 0.75311 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.57437 13 4XY 0.00000 0.00000 0.82721 0.00000 0.00000 14 4XZ 0.00000 0.61182 0.00000 0.00000 0.00000 15 4YZ 0.61182 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.19780 17 2S 0.00000 0.00000 0.00000 0.00000 0.36333 18 2PX 0.00000 0.33209 0.00000 0.00000 0.00000 19 2PY 0.33209 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.24444 21 3S 0.00000 0.00000 0.00000 0.00000 -0.61397 22 3PX 0.00000 -0.09072 0.00000 0.00000 0.00000 23 3PY -0.09072 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.70075 25 4XX 0.00000 0.00000 0.00000 -0.71639 0.75311 26 4YY 0.00000 0.00000 0.00000 0.71639 0.75311 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.57437 28 4XY 0.00000 0.00000 -0.82721 0.00000 0.00000 29 4XZ 0.00000 -0.61182 0.00000 0.00000 0.00000 30 4YZ -0.61182 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 2.74533 2.74533 3.29696 3.31866 3.75273 1 1 N 1S 0.00000 0.00000 -0.17757 0.03186 -0.40339 2 2S 0.00000 0.00000 1.50853 1.32626 0.13757 3 2PX -0.51172 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.51172 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.10814 -1.47759 0.67398 6 3S 0.00000 0.00000 0.72258 3.94685 5.27847 7 3PX -0.59195 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.59195 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.16858 -1.74374 -1.58582 10 4XX 0.00000 0.00000 -0.68069 -0.65878 -1.04284 11 4YY 0.00000 0.00000 -0.68069 -0.65878 -1.04284 12 4ZZ 0.00000 0.00000 -1.35485 1.11124 -1.30846 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.28690 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.28690 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.17757 -0.03186 0.40339 17 2S 0.00000 0.00000 1.50853 -1.32626 -0.13757 18 2PX 0.51172 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.51172 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.10814 -1.47759 0.67398 21 3S 0.00000 0.00000 0.72258 -3.94685 -5.27847 22 3PX 0.59195 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.59195 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.16858 -1.74374 -1.58582 25 4XX 0.00000 0.00000 -0.68069 0.65878 1.04284 26 4YY 0.00000 0.00000 -0.68069 0.65878 1.04284 27 4ZZ 0.00000 0.00000 -1.35485 -1.11124 1.30846 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.28690 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.28690 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08258 2 2S -0.14546 0.43136 3 2PX 0.00000 0.00000 0.42742 4 2PY 0.00000 0.00000 0.00000 0.42742 5 2PZ -0.03556 0.07845 0.00000 0.00000 0.67208 6 3S -0.23823 0.51817 0.00000 0.00000 0.51029 7 3PX 0.00000 0.00000 0.18651 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18651 0.00000 9 3PZ -0.03796 0.07386 0.00000 0.00000 0.21707 10 4XX -0.01268 -0.01031 0.00000 0.00000 0.01505 11 4YY -0.01268 -0.01031 0.00000 0.00000 0.01505 12 4ZZ -0.00988 -0.00899 0.00000 0.00000 -0.06038 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03887 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03887 0.00000 16 2 N 1S 0.02190 -0.03998 0.00000 0.00000 0.12155 17 2S -0.03998 0.05388 0.00000 0.00000 -0.22241 18 2PX 0.00000 0.00000 0.42742 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.42742 0.00000 20 2PZ -0.12155 0.22241 0.00000 0.00000 -0.42965 21 3S 0.05598 -0.14804 0.00000 0.00000 -0.02458 22 3PX 0.00000 0.00000 0.18651 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18651 0.00000 24 3PZ -0.02009 0.02862 0.00000 0.00000 -0.13433 25 4XX 0.00627 -0.01028 0.00000 0.00000 0.01439 26 4YY 0.00627 -0.01028 0.00000 0.00000 0.01439 27 4ZZ -0.01825 0.02935 0.00000 0.00000 -0.02991 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03887 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03887 0.00000 6 7 8 9 10 6 3S 0.90020 7 3PX 0.00000 0.08139 8 3PY 0.00000 0.00000 0.08139 9 3PZ 0.21121 0.00000 0.00000 0.07911 10 4XX -0.00060 0.00000 0.00000 0.00323 0.00084 11 4YY -0.00060 0.00000 0.00000 0.00323 0.00084 12 4ZZ -0.04943 0.00000 0.00000 -0.01870 -0.00128 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01696 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01696 0.00000 0.00000 16 2 N 1S 0.05598 0.00000 0.00000 0.02009 0.00627 17 2S -0.14804 0.00000 0.00000 -0.02862 -0.01028 18 2PX 0.00000 0.18651 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.18651 0.00000 0.00000 20 2PZ 0.02458 0.00000 0.00000 -0.13433 -0.01439 21 3S -0.28133 0.00000 0.00000 0.02877 -0.00156 22 3PX 0.00000 0.08139 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08139 0.00000 0.00000 24 3PZ -0.02877 0.00000 0.00000 -0.05086 -0.00297 25 4XX -0.00156 0.00000 0.00000 0.00297 0.00066 26 4YY -0.00156 0.00000 0.00000 0.00297 0.00066 27 4ZZ 0.01810 0.00000 0.00000 -0.00832 -0.00131 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01696 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01696 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00084 12 4ZZ -0.00128 0.00580 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00353 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00353 16 2 N 1S 0.00627 -0.01825 0.00000 0.00000 0.00000 17 2S -0.01028 0.02935 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03887 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03887 20 2PZ -0.01439 0.02991 0.00000 0.00000 0.00000 21 3S -0.00156 0.01810 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01696 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01696 24 3PZ -0.00297 0.00832 0.00000 0.00000 0.00000 25 4XX 0.00066 -0.00131 0.00000 0.00000 0.00000 26 4YY 0.00066 -0.00131 0.00000 0.00000 0.00000 27 4ZZ -0.00131 0.00191 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 -0.00353 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00353 16 17 18 19 20 16 2 N 1S 2.08258 17 2S -0.14546 0.43136 18 2PX 0.00000 0.00000 0.42742 19 2PY 0.00000 0.00000 0.00000 0.42742 20 2PZ 0.03556 -0.07845 0.00000 0.00000 0.67208 21 3S -0.23823 0.51817 0.00000 0.00000 -0.51029 22 3PX 0.00000 0.00000 0.18651 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18651 0.00000 24 3PZ 0.03796 -0.07386 0.00000 0.00000 0.21707 25 4XX -0.01268 -0.01031 0.00000 0.00000 -0.01505 26 4YY -0.01268 -0.01031 0.00000 0.00000 -0.01505 27 4ZZ -0.00988 -0.00899 0.00000 0.00000 0.06038 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03887 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03887 0.00000 21 22 23 24 25 21 3S 0.90020 22 3PX 0.00000 0.08139 23 3PY 0.00000 0.00000 0.08139 24 3PZ -0.21121 0.00000 0.00000 0.07911 25 4XX -0.00060 0.00000 0.00000 -0.00323 0.00084 26 4YY -0.00060 0.00000 0.00000 -0.00323 0.00084 27 4ZZ -0.04943 0.00000 0.00000 0.01870 -0.00128 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01696 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01696 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00084 27 4ZZ -0.00128 0.00580 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00353 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00353 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08258 2 2S -0.03232 0.43136 3 2PX 0.00000 0.00000 0.42742 4 2PY 0.00000 0.00000 0.00000 0.42742 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.67208 6 3S -0.04094 0.40184 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09686 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09686 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11273 10 4XX -0.00064 -0.00656 0.00000 0.00000 0.00000 11 4YY -0.00064 -0.00656 0.00000 0.00000 0.00000 12 4ZZ -0.00050 -0.00572 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 -0.00191 0.00000 0.00000 -0.01092 17 2S -0.00191 0.01732 0.00000 0.00000 0.08711 18 2PX 0.00000 0.00000 0.08524 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.08524 0.00000 20 2PZ -0.01092 0.08711 0.00000 0.00000 0.16165 21 3S 0.00491 -0.06721 0.00000 0.00000 0.00609 22 3PX 0.00000 0.00000 0.05545 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05545 0.00000 24 3PZ -0.00284 0.01670 0.00000 0.00000 0.00457 25 4XX 0.00003 -0.00186 0.00000 0.00000 -0.00296 26 4YY 0.00003 -0.00186 0.00000 0.00000 -0.00296 27 4ZZ -0.00356 0.01651 0.00000 0.00000 0.01199 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01541 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01541 0.00000 6 7 8 9 10 6 3S 0.90020 7 3PX 0.00000 0.08139 8 3PY 0.00000 0.00000 0.08139 9 3PZ 0.00000 0.00000 0.00000 0.07911 10 4XX -0.00040 0.00000 0.00000 0.00000 0.00084 11 4YY -0.00040 0.00000 0.00000 0.00000 0.00028 12 4ZZ -0.03313 0.00000 0.00000 0.00000 -0.00043 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 0.00491 0.00000 0.00000 -0.00284 0.00003 17 2S -0.06721 0.00000 0.00000 0.01670 -0.00186 18 2PX 0.00000 0.05545 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05545 0.00000 0.00000 20 2PZ 0.00609 0.00000 0.00000 0.00457 -0.00296 21 3S -0.19871 0.00000 0.00000 -0.01695 -0.00061 22 3PX 0.00000 0.05749 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05749 0.00000 0.00000 24 3PZ -0.01695 0.00000 0.00000 -0.01094 -0.00151 25 4XX -0.00061 0.00000 0.00000 -0.00151 0.00018 26 4YY -0.00061 0.00000 0.00000 -0.00151 0.00006 27 4ZZ 0.00904 0.00000 0.00000 0.00323 -0.00042 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00397 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00397 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00084 12 4ZZ -0.00043 0.00580 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00353 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00353 16 2 N 1S 0.00003 -0.00356 0.00000 0.00000 0.00000 17 2S -0.00186 0.01651 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01541 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01541 20 2PZ -0.00296 0.01199 0.00000 0.00000 0.00000 21 3S -0.00061 0.00904 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00397 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00397 24 3PZ -0.00151 0.00323 0.00000 0.00000 0.00000 25 4XX 0.00006 -0.00042 0.00000 0.00000 0.00000 26 4YY 0.00018 -0.00042 0.00000 0.00000 0.00000 27 4ZZ -0.00042 0.00079 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 0.00155 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00155 16 17 18 19 20 16 2 N 1S 2.08258 17 2S -0.03232 0.43136 18 2PX 0.00000 0.00000 0.42742 19 2PY 0.00000 0.00000 0.00000 0.42742 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.67208 21 3S -0.04094 0.40184 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09686 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09686 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11273 25 4XX -0.00064 -0.00656 0.00000 0.00000 0.00000 26 4YY -0.00064 -0.00656 0.00000 0.00000 0.00000 27 4ZZ -0.00050 -0.00572 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 0.90020 22 3PX 0.00000 0.08139 23 3PY 0.00000 0.00000 0.08139 24 3PZ 0.00000 0.00000 0.00000 0.07911 25 4XX -0.00040 0.00000 0.00000 0.00000 0.00084 26 4YY -0.00040 0.00000 0.00000 0.00000 0.00028 27 4ZZ -0.03313 0.00000 0.00000 0.00000 -0.00043 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 0.00084 27 4ZZ -0.00043 0.00580 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00353 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00353 Gross orbital populations: 1 1 1 N 1S 1.99329 2 2S 0.84686 3 2PX 0.68038 4 2PY 0.68038 5 2PZ 1.03936 6 3S 0.96315 7 3PX 0.29515 8 3PY 0.29515 9 3PZ 0.18258 10 4XX -0.01400 11 4YY -0.01400 12 4ZZ 0.00276 13 4XY 0.00000 14 4XZ 0.02446 15 4YZ 0.02446 16 2 N 1S 1.99329 17 2S 0.84686 18 2PX 0.68038 19 2PY 0.68038 20 2PZ 1.03936 21 3S 0.96315 22 3PX 0.29515 23 3PY 0.29515 24 3PZ 0.18258 25 4XX -0.01400 26 4YY -0.01400 27 4ZZ 0.00276 28 4XY 0.00000 29 4XZ 0.02446 30 4YZ 0.02446 Condensed to atoms (all electrons): 1 2 1 N 6.357313 0.642687 2 N 0.642687 6.357313 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): = 34.1682 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= -9.5564 YY= -9.5564 ZZ= -11.4046 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6161 YY= 0.6161 ZZ= -1.2322 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= -7.2388 YYYY= -7.2388 ZZZZ= -25.2329 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4129 XXZZ= -5.0946 YYZZ= -5.0946 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.705656694671D+01 E-N=-3.105421572151D+02 KE= 1.096405766865D+02 Symmetry AG KE= 5.389744410020D+01 Symmetry B1G KE= 2.045090637571D-34 Symmetry B2G KE= 3.995739144277D-32 Symmetry B3G KE= 2.815201853737D-31 Symmetry AU KE= 9.255093831305D-34 Symmetry B1U KE= 4.856632668036D+01 Symmetry B2U KE= 3.588402952969D+00 Symmetry B3U KE= 3.588402952969D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.413028 21.911538 2 (SGU)--O -14.406652 21.982544 3 (SGG)--O -1.210327 3.032989 4 (PIU)--O -0.515472 1.794201 5 (PIU)--O -0.515472 1.794201 6 (SGU)--O -0.510710 2.300620 7 (SGG)--O -0.431618 2.004195 8 (PIG)--V 0.055192 1.993029 9 (PIG)--V 0.055192 1.993029 10 (SGU)--V 0.455645 1.350863 11 (SGG)--V 0.557326 1.412195 12 (PIU)--V 0.570993 2.132384 13 (PIU)--V 0.570993 2.132384 14 (SGG)--V 0.644752 2.007356 15 (PIG)--V 0.784567 2.831115 16 (PIG)--V 0.784567 2.831115 17 (SGU)--V 0.975691 2.968631 18 (DLTG)--V 1.408192 2.577324 19 (DLTG)--V 1.408192 2.577324 20 (SGU)--V 1.448765 3.759936 21 (PIU)--V 1.703918 3.244683 22 (PIU)--V 1.703918 3.244683 23 (DLTU)--V 2.040142 3.186813 24 (DLTU)--V 2.040142 3.186813 25 (SGG)--V 2.482476 4.598985 26 (PIG)--V 2.745333 4.328428 27 (PIG)--V 2.745333 4.328428 28 (SGG)--V 3.296959 7.558247 29 (SGU)--V 3.318658 7.730546 30 (SGU)--V 3.752731 10.300321 Total kinetic energy from orbitals= 1.096405766865D+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) 1.99961 -14.07861 2 N 1 S Val( 2S) 1.52294 -0.57070 3 N 1 S Ryd( 3S) 0.02919 1.03464 4 N 1 S Ryd( 4S) 0.00003 3.31662 5 N 1 px Val( 2p) 0.99430 -0.18791 6 N 1 px Ryd( 3p) 0.00005 0.66209 7 N 1 py Val( 2p) 0.99430 -0.18791 8 N 1 py Ryd( 3p) 0.00005 0.66209 9 N 1 pz Val( 2p) 1.43097 -0.15869 10 N 1 pz Ryd( 3p) 0.01030 0.63500 11 N 1 dxy Ryd( 3d) 0.00000 1.72417 12 N 1 dxz Ryd( 3d) 0.00565 2.19808 13 N 1 dyz Ryd( 3d) 0.00565 2.19808 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.72417 15 N 1 dz2 Ryd( 3d) 0.00697 2.80207 16 N 2 S Cor( 1S) 1.99961 -14.07861 17 N 2 S Val( 2S) 1.52294 -0.57070 18 N 2 S Ryd( 3S) 0.02919 1.03464 19 N 2 S Ryd( 4S) 0.00003 3.31662 20 N 2 px Val( 2p) 0.99430 -0.18791 21 N 2 px Ryd( 3p) 0.00005 0.66209 22 N 2 py Val( 2p) 0.99430 -0.18791 23 N 2 py Ryd( 3p) 0.00005 0.66209 24 N 2 pz Val( 2p) 1.43097 -0.15869 25 N 2 pz Ryd( 3p) 0.01030 0.63500 26 N 2 dxy Ryd( 3d) 0.00000 1.72417 27 N 2 dxz Ryd( 3d) 0.00565 2.19808 28 N 2 dyz Ryd( 3d) 0.00565 2.19808 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.72417 30 N 2 dz2 Ryd( 3d) 0.00697 2.80207 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99961 4.94250 0.05789 7.00000 N 2 0.00000 1.99961 4.94250 0.05789 7.00000 ======================================================================= * Total * 0.00000 3.99921 9.88501 0.11578 14.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9803% of 4) Valence 9.88501 ( 98.8501% of 10) Natural Minimal Basis 13.88422 ( 99.1730% of 14) Natural Rydberg Basis 0.11578 ( 0.8270% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 3.42)3S( 0.03)3p( 0.01)3d( 0.02) N 2 [core]2S( 1.52)2p( 3.42)3S( 0.03)3p( 0.01)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.97586 0.02414 2 3 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99921 ( 99.980% of 4) Valence Lewis 9.97665 ( 99.767% of 10) ================== ============================ Total Lewis 13.97586 ( 99.828% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.02414 ( 0.172% of 14) ================== ============================ Total non-Lewis 0.02414 ( 0.172% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 47.43%)p 1.10( 52.10%)d 0.01( 0.48%) 0.0000 -0.6769 0.1265 -0.0021 0.0000 0.0000 0.0000 0.0000 0.7200 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0691 ( 50.00%) 0.7071* N 2 s( 47.43%)p 1.10( 52.10%)d 0.01( 0.48%) 0.0000 -0.6769 0.1265 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.7200 0.0505 0.0000 0.0000 0.0000 0.0000 -0.0691 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0751 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0751 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( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0751 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0751 0.0000 0.0000 4. (1.99960) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99960) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98833) LP ( 1) N 1 s( 53.88%)p 0.85( 46.02%)d 0.00( 0.09%) -0.0004 0.7317 0.0584 -0.0010 0.0000 0.0000 0.0000 0.0000 0.6774 0.0371 0.0000 0.0000 0.0000 0.0000 -0.0303 7. (1.98833) LP ( 1) N 2 s( 53.88%)p 0.85( 46.02%)d 0.00( 0.09%) -0.0004 0.7317 0.0584 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.6774 -0.0371 0.0000 0.0000 0.0000 0.0000 -0.0303 8. (0.01198) RY*( 1) N 1 s( 54.04%)p 0.80( 42.99%)d 0.05( 2.97%) 0.0000 0.0765 0.7298 0.0436 0.0000 0.0000 0.0000 0.0000 -0.1178 -0.6450 0.0000 0.0000 0.0000 0.0000 -0.1724 9. (0.00009) RY*( 2) N 1 s( 40.71%)p 0.88( 36.01%)d 0.57( 23.28%) 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( 99.94%)p 0.00( 0.06%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) N 1 s( 4.01%)p 5.69( 22.81%)d18.26( 73.18%) 18. (0.01198) RY*( 1) N 2 s( 54.04%)p 0.80( 42.99%)d 0.05( 2.97%) 0.0000 0.0765 0.7298 0.0436 0.0000 0.0000 0.0000 0.0000 0.1178 0.6450 0.0000 0.0000 0.0000 0.0000 -0.1724 19. (0.00009) RY*( 2) N 2 s( 40.71%)p 0.88( 36.01%)d 0.57( 23.28%) 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( 99.94%)p 0.00( 0.06%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) N 2 s( 4.01%)p 5.69( 22.81%)d18.26( 73.18%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 47.43%)p 1.10( 52.10%)d 0.01( 0.48%) ( 50.00%) -0.7071* N 2 s( 47.43%)p 1.10( 52.10%)d 0.01( 0.48%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 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 0.92 2.44 0.043 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.92 2.44 0.043 4. CR ( 1) N 1 / 18. RY*( 1) N 2 6.48 14.98 0.279 5. CR ( 1) N 2 / 8. RY*( 1) N 1 6.48 14.98 0.279 6. LP ( 1) N 1 / 18. RY*( 1) N 2 14.62 1.52 0.133 6. LP ( 1) N 1 / 22. RY*( 5) N 2 0.72 3.88 0.047 7. LP ( 1) N 2 / 8. RY*( 1) N 1 14.62 1.52 0.133 7. LP ( 1) N 2 / 12. RY*( 5) N 1 0.72 3.88 0.047 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 -1.54396 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.51547 3. BD ( 3) N 1 - N 2 2.00000 -0.51547 4. CR ( 1) N 1 1.99960 -14.07983 18(v) 5. CR ( 1) N 2 1.99960 -14.07983 8(v) 6. LP ( 1) N 1 1.98833 -0.62003 18(v),22(v) 7. LP ( 1) N 2 1.98833 -0.62003 8(v),12(v) 8. RY*( 1) N 1 0.01198 0.90050 9. RY*( 2) N 1 0.00009 1.39393 10. RY*( 3) N 1 0.00000 0.66048 11. RY*( 4) N 1 0.00000 0.66048 12. RY*( 5) N 1 0.00000 3.26169 13. RY*( 6) N 1 0.00000 1.72417 14. RY*( 7) N 1 0.00000 2.19153 15. RY*( 8) N 1 0.00000 2.19153 16. RY*( 9) N 1 0.00000 1.72417 17. RY*( 10) N 1 0.00001 2.17175 18. RY*( 1) N 2 0.01198 0.90050 19. RY*( 2) N 2 0.00009 1.39393 20. RY*( 3) N 2 0.00000 0.66048 21. RY*( 4) N 2 0.00000 0.66048 22. RY*( 5) N 2 0.00000 3.26169 23. RY*( 6) N 2 0.00000 1.72417 24. RY*( 7) N 2 0.00000 2.19153 25. RY*( 8) N 2 0.00000 2.19153 26. RY*( 9) N 2 0.00000 1.72417 27. RY*( 10) N 2 0.00001 2.17175 28. BD*( 1) N 1 - N 2 0.00000 1.44864 29. BD*( 2) N 1 - N 2 0.00000 0.15599 30. BD*( 3) N 1 - N 2 0.00000 0.15599 ------------------------------- Total Lewis 13.97586 ( 99.8276%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.02414 ( 0.1724%) ------------------------------- 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 -0.761774629 -0.029299021 0.000000000 2 7 0.761774629 0.029299021 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.761774629 RMS 0.440135971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.762337864 RMS 0.762337864 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 4.53109 ITU= 0 Eigenvalues --- 4.53109 RFO step: Lambda=-1.24821857D-01 EMin= 4.53108563D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11577856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81102 0.76234 0.00000 0.16374 0.16374 1.97476 Item Value Threshold Converged? Maximum Force 0.762338 0.000450 NO RMS Force 0.762338 0.000300 NO Maximum Displacement 0.081807 0.001800 NO RMS Displacement 0.115779 0.001200 NO Predicted change in Energy=-6.408412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.940160 1.259845 0.000000 2 7 0 -0.895936 1.300008 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.522498 2 7 0 0.000000 0.000000 -0.522498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 66.0989514 66.0989514 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.8131894905 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.84D-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\Alistair_Sturgiss_N2_opt3_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.512017852 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0059 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 -0.227490200 -0.008749622 0.000000000 2 7 0.227490200 0.008749622 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.227490200 RMS 0.131438638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.227658399 RMS 0.227658399 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= -7.70D-02 DEPred=-6.41D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9121D-01 Trust test= 1.20D+00 RLast= 1.64D-01 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R1 3.26551 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 3.26551 RFO step: Lambda= 0.00000000D+00 EMin= 3.26550502D+00 Quartic linear search produced a step of 0.74378. Iteration 1 RMS(Cart)= 0.08611430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97476 0.22766 0.12178 0.00000 0.12178 2.09654 Item Value Threshold Converged? Maximum Force 0.227658 0.000450 NO RMS Force 0.227658 0.000300 NO Maximum Displacement 0.060847 0.001800 NO RMS Displacement 0.086114 0.001200 NO Predicted change in Energy=-3.509237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.972359 1.258607 0.000000 2 7 0 -0.863737 1.301246 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.554721 2 7 0 0.000000 0.000000 -0.554721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.6428609 58.6428609 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 23.3718387805 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= 6.45D-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\Alistair_Sturgiss_N2_opt3_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524084657 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0099 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 0.011748483 0.000451865 0.000000000 2 7 -0.011748483 -0.000451865 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011748483 RMS 0.006788005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011757170 RMS 0.011757170 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.21D-02 DEPred=-3.51D-03 R= 3.44D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 8.2611D-01 3.6535D-01 Trust test= 3.44D+00 RLast= 1.22D-01 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R1 1.96590 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.96590 RFO step: Lambda= 0.00000000D+00 EMin= 1.96590314D+00 Quartic linear search produced a step of -0.06152. Iteration 1 RMS(Cart)= 0.00529765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09654 -0.01176 -0.00749 0.00000 -0.00749 2.08905 Item Value Threshold Converged? Maximum Force 0.011757 0.000450 NO RMS Force 0.011757 0.000300 NO Maximum Displacement 0.003743 0.001800 NO RMS Displacement 0.005298 0.001200 NO Predicted change in Energy=-3.291156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.970378 1.258683 0.000000 2 7 0 -0.865718 1.301170 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552738 2 7 0 0.000000 0.000000 -0.552738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0642398 59.0642398 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 23.4556577826 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\Alistair_Sturgiss_N2_opt3_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (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) = -109.524128674 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 -0.000062657 -0.000002410 0.000000000 2 7 0.000062657 0.000002410 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062657 RMS 0.000036202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062704 RMS 0.000062704 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.40D-05 DEPred=-3.29D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-03 DXNew= 8.2611D-01 2.2476D-02 Trust test= 1.34D+00 RLast= 7.49D-03 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R1 1.57766 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.57766 RFO step: Lambda= 0.00000000D+00 EMin= 1.57766487D+00 Quartic linear search produced a step of -0.00523. Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08905 0.00006 0.00004 0.00000 0.00004 2.08909 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.245825D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.970378 1.258683 0.000000 2 7 0 -0.865718 1.301170 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552738 2 7 0 0.000000 0.000000 -0.552738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0642398 59.0642398 ********************************************************************** 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 -14.44511 -1.12385 -0.55342 -0.46241 Alpha occ. eigenvalues -- -0.46241 -0.42688 Alpha virt. eigenvalues -- -0.02411 -0.02411 0.41367 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75116 0.75116 0.78523 Alpha virt. eigenvalues -- 1.23893 1.44990 1.44990 1.54802 1.54802 Alpha virt. eigenvalues -- 1.93903 1.93903 2.40436 2.59372 2.59372 Alpha virt. eigenvalues -- 2.81678 3.28940 3.58820 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44676 -14.44511 -1.12385 -0.55342 -0.46241 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33496 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 0.21419 0.00000 6 3S 0.00196 0.00542 0.19061 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 0.23421 9 3PZ 0.00043 -0.00156 -0.03272 0.06241 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 -0.33496 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 0.21419 0.00000 21 3S 0.00196 -0.00542 0.19061 -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 0.23421 24 3PZ -0.00043 -0.00156 0.03272 0.06241 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 -- -0.46241 -0.42688 -0.02411 -0.02411 0.41367 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09980 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12325 6 3S 0.00000 0.34075 0.00000 0.00000 3.85331 7 3PX 0.23421 0.00000 0.55957 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55957 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58369 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 0.04683 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09980 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12325 21 3S 0.00000 0.34075 0.00000 0.00000 -3.85331 22 3PX 0.23421 0.00000 -0.55957 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55957 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58369 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 -0.04683 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75116 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45988 0.00000 0.00000 -0.73281 0.00000 3 2PX 0.00000 0.63284 0.00000 0.00000 -0.68548 4 2PY 0.00000 0.00000 0.63284 0.00000 0.00000 5 2PZ -0.36275 0.00000 0.00000 -0.37659 0.00000 6 3S -0.31148 0.00000 0.00000 1.03743 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21684 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89045 0.00000 0.00000 0.38358 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 0.15518 0.00000 0.00000 -0.17386 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04694 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 0.45988 0.00000 0.00000 -0.73281 0.00000 18 2PX 0.00000 0.63284 0.00000 0.00000 0.68548 19 2PY 0.00000 0.00000 0.63284 0.00000 0.00000 20 2PZ 0.36275 0.00000 0.00000 0.37659 0.00000 21 3S -0.31148 0.00000 0.00000 1.03743 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21684 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89045 0.00000 0.00000 -0.38358 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 0.15518 0.00000 0.00000 -0.17386 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04694 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 -- 0.75116 0.78523 1.23893 1.44990 1.44990 1 1 N 1S 0.00000 -0.06538 -0.02256 0.00000 0.00000 2 2S 0.00000 -0.24430 -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 -0.72857 0.28308 0.00000 0.00000 6 3S 0.00000 1.24329 6.89742 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21684 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01537 -3.12464 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23159 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23159 0.00000 -0.56505 12 4ZZ 0.00000 -0.31294 0.01065 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04694 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06538 0.02256 0.00000 0.00000 17 2S 0.00000 0.24430 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 -0.72857 0.28308 0.00000 0.00000 21 3S 0.00000 -1.24329 -6.89742 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21684 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01537 -3.12464 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23159 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23159 0.00000 -0.56505 27 4ZZ 0.00000 0.31294 -0.01065 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 -0.04694 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54802 1.54802 1.93903 1.93903 2.40436 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12549 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.00000 0.26230 0.00000 0.00000 0.00000 4 2PY 0.26230 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 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0.66679 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77828 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 -- 2.59372 2.59372 2.81678 3.28940 3.58820 1 1 N 1S 0.00000 0.00000 0.00114 -0.24612 -0.35228 2 2S 0.00000 0.00000 0.43807 1.27470 0.54793 3 2PX -0.23460 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23460 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08749 -0.13976 0.41628 6 3S 0.00000 0.00000 3.22500 0.81711 3.95525 7 3PX -0.48350 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48350 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72696 0.05303 -1.23988 10 4XX 0.00000 0.00000 -0.49823 -0.79684 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79684 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09210 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10801 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 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0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15414 0.47980 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61856 21 3S -0.25414 0.56010 0.00000 0.00000 -0.45430 22 3PX 0.00000 0.00000 0.21247 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21247 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 0.10971 23 3PY 0.00000 0.00000 0.10971 24 3PZ -0.18690 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04750 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47980 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 6 3S -0.04368 0.43436 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00931 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 0.06010 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 0.06010 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05255 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05255 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 0.10971 8 3PY 0.00000 0.00000 0.10971 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 0.05255 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05255 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 -0.00330 -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 0.47980 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 21 3S -0.04368 0.43436 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00931 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 0.10971 23 3PY 0.00000 0.00000 0.10971 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 0.88934 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96487 6 3S 0.98351 7 3PX 0.34576 8 3PY 0.34576 9 3PZ 0.19766 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 0.88934 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96487 21 3S 0.98351 22 3PX 0.34576 23 3PY 0.34576 24 3PZ 0.19766 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 6.450367 0.549633 2 N 0.549633 6.450367 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): = 38.8461 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= -1.0388 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= -8.0061 YYYY= -8.0061 ZZZZ= -30.5662 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0685 YYZZ= -6.0685 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345565778256D+01 E-N=-3.026356460218D+02 KE= 1.084741921264D+02 Symmetry AG KE= 5.302697497484D+01 Symmetry B1G KE= 3.533376711527D-34 Symmetry B2G KE= 1.285886587534D-32 Symmetry B3G KE= 3.601846629076D-32 Symmetry AU KE= 7.413371998938D-34 Symmetry B1U KE= 4.865762225204D+01 Symmetry B2U KE= 3.394797449788D+00 Symmetry B3U KE= 3.394797449788D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446760 21.954596 2 (SGU)--O -14.445112 21.970867 3 (SGG)--O -1.123847 2.539975 4 (SGU)--O -0.553416 2.357944 5 (PIU)--O -0.462407 1.697399 6 (PIU)--O -0.462407 1.697399 7 (SGG)--O -0.426876 2.018916 8 (PIG)--V -0.024110 2.078634 9 (PIG)--V -0.024110 2.078634 10 (SGU)--V 0.413671 1.621506 11 (SGG)--V 0.591046 1.501988 12 (PIU)--V 0.605896 2.341418 13 (PIU)--V 0.605896 2.341418 14 (SGG)--V 0.640052 2.074470 15 (PIG)--V 0.751158 2.680793 16 (PIG)--V 0.751158 2.680793 17 (SGU)--V 0.785232 3.559753 18 (SGU)--V 1.238932 2.872987 19 (DLTG)--V 1.449904 2.592482 20 (DLTG)--V 1.449904 2.592482 21 (PIU)--V 1.548020 2.994432 22 (PIU)--V 1.548020 2.994432 23 (DLTU)--V 1.939027 3.095271 24 (DLTU)--V 1.939027 3.095271 25 (SGG)--V 2.404356 4.078096 26 (PIG)--V 2.593717 3.925323 27 (PIG)--V 2.593717 3.925323 28 (SGU)--V 2.816775 5.873008 29 (SGG)--V 3.289405 8.512615 30 (SGU)--V 3.588195 9.618935 Total kinetic energy from orbitals= 1.084741921264D+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 -14.23053 2 N 1 S Val( 2S) 1.62480 -0.66454 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37468 5 N 1 px Val( 2p) 0.99541 -0.22153 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22153 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34168 -0.18557 10 N 1 pz Ryd( 3p) 0.00667 0.62726 11 N 1 dxy Ryd( 3d) 0.00000 1.69447 12 N 1 dxz Ryd( 3d) 0.00455 2.05440 13 N 1 dyz Ryd( 3d) 0.00455 2.05440 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69447 15 N 1 dz2 Ryd( 3d) 0.00514 2.55322 16 N 2 S Cor( 1S) 1.99975 -14.23053 17 N 2 S Val( 2S) 1.62480 -0.66454 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37468 20 N 2 px Val( 2p) 0.99541 -0.22153 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22153 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34168 -0.18557 25 N 2 pz Ryd( 3p) 0.00667 0.62726 26 N 2 dxy Ryd( 3d) 0.00000 1.69447 27 N 2 dxz Ryd( 3d) 0.00455 2.05440 28 N 2 dyz Ryd( 3d) 0.00455 2.05440 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69447 30 N 2 dz2 Ryd( 3d) 0.00514 2.55322 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04295 7.00000 N 2 0.00000 1.99975 4.95730 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91460 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91460 ( 99.1460% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01315 ( 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. (0.00654) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0623 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.24%)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 8.47( 69.08%) 18. (0.00654) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0623 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.24%)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 8.47( 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 -1.24065 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46241 3. BD ( 3) N 1 - N 2 2.00000 -0.46241 4. CR ( 1) N 1 1.99975 -14.23122 18(v) 5. CR ( 1) N 2 1.99975 -14.23122 8(v) 6. LP ( 1) N 1 1.99367 -0.63886 18(v) 7. LP ( 1) N 2 1.99367 -0.63886 8(v) 8. RY*( 1) N 1 0.00654 0.73203 9. RY*( 2) N 1 0.00004 1.44192 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 1.69447 14. RY*( 7) N 1 0.00000 2.05056 15. RY*( 8) N 1 0.00000 2.05056 16. RY*( 9) N 1 0.00000 1.69447 17. RY*( 10) N 1 0.00000 1.91888 18. RY*( 1) N 2 0.00654 0.73203 19. RY*( 2) N 2 0.00004 1.44192 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 1.69447 24. RY*( 7) N 2 0.00000 2.05056 25. RY*( 8) N 2 0.00000 2.05056 26. RY*( 9) N 2 0.00000 1.69447 27. RY*( 10) N 2 0.00000 1.91888 28. BD*( 1) N 1 - N 2 0.00000 0.89841 29. BD*( 2) N 1 - N 2 0.00000 0.02503 30. BD*( 3) N 1 - N 2 0.00000 0.02503 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01315 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-143|FOpt|RB3LYP|6-31G(d,p)|N2|APS315|22-Feb -2016|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||N2 Optimisation||0,1|N,-1.9703779192,1.258682 8569,0.|N,-0.8657179708,1.3011697731,0.||Version=EM64W-G09RevD.01|Stat e=1-SGG|HF=-109.5241287|RMSD=1.391e-009|RMSF=3.620e-005|Dipole=0.,0.,0 .|Quadrupole=-0.7705845,0.3844367,0.3861478,-0.0444897,0.,0.|PG=D*H [C *(N1.N1)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 22 16:14:12 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\Alistair_Sturgiss_N2_opt3_pop.chk" --------------- N2 Optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.9703779192,1.2586828569,0. N,0,-0.8657179708,1.3011697731,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 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 -1.970378 1.258683 0.000000 2 7 0 -0.865718 1.301170 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552738 2 7 0 0.000000 0.000000 -0.552738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0642398 59.0642398 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 23.4556577826 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\Alistair_Sturgiss_N2_opt3_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128674 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-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 -14.44511 -1.12385 -0.55342 -0.46241 Alpha occ. eigenvalues -- -0.46241 -0.42688 Alpha virt. eigenvalues -- -0.02411 -0.02411 0.41367 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75116 0.75116 0.78523 Alpha virt. eigenvalues -- 1.23893 1.44990 1.44990 1.54802 1.54802 Alpha virt. eigenvalues -- 1.93903 1.93903 2.40436 2.59372 2.59372 Alpha virt. eigenvalues -- 2.81678 3.28940 3.58820 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44676 -14.44511 -1.12385 -0.55342 -0.46241 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33496 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 0.21419 0.00000 6 3S 0.00196 0.00542 0.19061 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 0.23421 9 3PZ 0.00043 -0.00156 -0.03272 0.06241 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 -0.33496 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 0.21419 0.00000 21 3S 0.00196 -0.00542 0.19061 -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 0.23421 24 3PZ -0.00043 -0.00156 0.03272 0.06241 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 -- -0.46241 -0.42688 -0.02411 -0.02411 0.41367 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09980 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12325 6 3S 0.00000 0.34075 0.00000 0.00000 3.85331 7 3PX 0.23421 0.00000 0.55957 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55957 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58369 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 0.04683 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09980 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12325 21 3S 0.00000 0.34075 0.00000 0.00000 -3.85331 22 3PX 0.23421 0.00000 -0.55957 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55957 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58369 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 -0.04683 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75116 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45988 0.00000 0.00000 -0.73281 0.00000 3 2PX 0.00000 0.00000 0.63284 0.00000 0.00000 4 2PY 0.00000 0.63284 0.00000 0.00000 -0.68548 5 2PZ -0.36275 0.00000 0.00000 -0.37659 0.00000 6 3S -0.31148 0.00000 0.00000 1.03743 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 0.00000 8 3PY 0.00000 -0.62768 0.00000 0.00000 1.21684 9 3PZ 0.89045 0.00000 0.00000 0.38358 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 0.15518 0.00000 0.00000 -0.17386 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08311 0.00000 0.00000 15 4YZ 0.00000 -0.08311 0.00000 0.00000 -0.04694 16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45988 0.00000 0.00000 -0.73281 0.00000 18 2PX 0.00000 0.00000 0.63284 0.00000 0.00000 19 2PY 0.00000 0.63284 0.00000 0.00000 0.68548 20 2PZ 0.36275 0.00000 0.00000 0.37659 0.00000 21 3S -0.31148 0.00000 0.00000 1.03743 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 0.00000 23 3PY 0.00000 -0.62768 0.00000 0.00000 -1.21684 24 3PZ -0.89045 0.00000 0.00000 -0.38358 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 0.15518 0.00000 0.00000 -0.17386 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08311 0.00000 0.00000 30 4YZ 0.00000 0.08311 0.00000 0.00000 -0.04694 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75116 0.78523 1.23893 1.44990 1.44990 1 1 N 1S 0.00000 -0.06538 -0.02256 0.00000 0.00000 2 2S 0.00000 -0.24430 -1.27264 0.00000 0.00000 3 2PX -0.68548 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72857 0.28308 0.00000 0.00000 6 3S 0.00000 1.24329 6.89742 0.00000 0.00000 7 3PX 1.21684 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01537 -3.12464 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23159 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23159 0.00000 -0.56505 12 4ZZ 0.00000 -0.31294 0.01065 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ -0.04694 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 0.06538 0.02256 0.00000 0.00000 17 2S 0.00000 0.24430 1.27264 0.00000 0.00000 18 2PX 0.68548 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72857 0.28308 0.00000 0.00000 21 3S 0.00000 -1.24329 -6.89742 0.00000 0.00000 22 3PX -1.21684 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01537 -3.12464 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23159 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23159 0.00000 -0.56505 27 4ZZ 0.00000 0.31294 -0.01065 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 4XZ -0.04694 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 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54802 1.54802 1.93903 1.93903 2.40436 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12549 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.00000 0.26230 0.00000 0.00000 0.00000 4 2PY 0.26230 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33724 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52846 7 3PX 0.00000 -0.05547 0.00000 0.00000 0.00000 8 3PY -0.05547 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56339 10 4XX 0.00000 0.00000 0.00000 0.67401 0.66679 11 4YY 0.00000 0.00000 0.00000 -0.67401 0.66679 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77828 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 0.12549 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.00000 0.26230 0.00000 0.00000 0.00000 19 2PY 0.26230 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33724 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52846 22 3PX 0.00000 -0.05547 0.00000 0.00000 0.00000 23 3PY -0.05547 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56339 25 4XX 0.00000 0.00000 0.00000 -0.67401 0.66679 26 4YY 0.00000 0.00000 0.00000 0.67401 0.66679 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77828 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 -- 2.59372 2.59372 2.81678 3.28940 3.58820 1 1 N 1S 0.00000 0.00000 0.00114 -0.24612 -0.35228 2 2S 0.00000 0.00000 0.43807 1.27470 0.54793 3 2PX -0.23460 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23460 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08749 -0.13976 0.41628 6 3S 0.00000 0.00000 3.22500 0.81711 3.95525 7 3PX -0.48350 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48350 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72696 0.05303 -1.23988 10 4XX 0.00000 0.00000 -0.49823 -0.79684 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79684 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09210 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10801 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.10801 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00114 -0.24612 0.35228 17 2S 0.00000 0.00000 -0.43807 1.27470 -0.54793 18 2PX 0.23460 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23460 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08749 0.13976 0.41628 21 3S 0.00000 0.00000 -3.22500 0.81711 -3.95525 22 3PX 0.48350 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48350 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72696 -0.05303 -1.23988 25 4XX 0.00000 0.00000 0.49823 -0.79684 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79684 1.08154 27 4ZZ 0.00000 0.00000 -1.34846 -1.09210 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10801 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.10801 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15414 0.47980 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 0.56010 0.00000 0.00000 0.45430 7 3PX 0.00000 0.00000 0.21247 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21247 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 0.01151 -0.01901 0.00000 0.00000 0.08569 17 2S -0.01901 0.02859 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 -0.00390 22 3PX 0.00000 0.00000 0.21247 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21247 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 0.10971 8 3PY 0.00000 0.00000 0.10971 9 3PZ 0.18690 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 0.21247 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21247 0.00000 0.00000 20 2PZ 0.00390 0.00000 0.00000 -0.16693 -0.00904 21 3S -0.26733 0.00000 0.00000 0.05342 -0.00209 22 3PX 0.00000 0.10971 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10971 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 -0.15414 0.47980 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61856 21 3S -0.25414 0.56010 0.00000 0.00000 -0.45430 22 3PX 0.00000 0.00000 0.21247 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21247 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 0.10971 23 3PY 0.00000 0.00000 0.10971 24 3PZ -0.18690 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04750 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47980 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 6 3S -0.04368 0.43436 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00931 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 0.06010 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 0.06010 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05255 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05255 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 0.10971 8 3PY 0.00000 0.00000 0.10971 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 0.05255 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05255 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 -0.00330 -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 0.47980 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 21 3S -0.04368 0.43436 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00931 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 0.10971 23 3PY 0.00000 0.00000 0.10971 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 0.88934 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96487 6 3S 0.98351 7 3PX 0.34576 8 3PY 0.34576 9 3PZ 0.19766 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 0.88934 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96487 21 3S 0.98351 22 3PX 0.34576 23 3PY 0.34576 24 3PZ 0.19766 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 6.450367 0.549633 2 N 0.549633 6.450367 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): = 38.8461 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= -1.0388 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= -8.0061 YYYY= -8.0061 ZZZZ= -30.5662 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0685 YYZZ= -6.0685 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345565778256D+01 E-N=-3.026356460218D+02 KE= 1.084741921264D+02 Symmetry AG KE= 5.302697497484D+01 Symmetry B1G KE= 1.400472733571D-34 Symmetry B2G KE= 7.457331271931D-33 Symmetry B3G KE= 5.394080503204D-32 Symmetry AU KE= 6.742499772534D-34 Symmetry B1U KE= 4.865762225204D+01 Symmetry B2U KE= 3.394797449788D+00 Symmetry B3U KE= 3.394797449788D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446760 21.954596 2 (SGU)--O -14.445112 21.970867 3 (SGG)--O -1.123847 2.539975 4 (SGU)--O -0.553416 2.357944 5 (PIU)--O -0.462407 1.697399 6 (PIU)--O -0.462407 1.697399 7 (SGG)--O -0.426876 2.018916 8 (PIG)--V -0.024110 2.078634 9 (PIG)--V -0.024110 2.078634 10 (SGU)--V 0.413671 1.621506 11 (SGG)--V 0.591046 1.501988 12 (PIU)--V 0.605896 2.341418 13 (PIU)--V 0.605896 2.341418 14 (SGG)--V 0.640052 2.074470 15 (PIG)--V 0.751158 2.680793 16 (PIG)--V 0.751158 2.680793 17 (SGU)--V 0.785232 3.559753 18 (SGU)--V 1.238932 2.872987 19 (DLTG)--V 1.449904 2.592482 20 (DLTG)--V 1.449904 2.592482 21 (PIU)--V 1.548020 2.994432 22 (PIU)--V 1.548020 2.994432 23 (DLTU)--V 1.939027 3.095271 24 (DLTU)--V 1.939027 3.095271 25 (SGG)--V 2.404356 4.078096 26 (PIG)--V 2.593717 3.925323 27 (PIG)--V 2.593717 3.925323 28 (SGU)--V 2.816775 5.873008 29 (SGG)--V 3.289405 8.512615 30 (SGU)--V 3.588195 9.618935 Total kinetic energy from orbitals= 1.084741921264D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.333 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.338 ******************************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 -14.23053 2 N 1 S Val( 2S) 1.62480 -0.66454 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37468 5 N 1 px Val( 2p) 0.99541 -0.22153 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22153 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34168 -0.18557 10 N 1 pz Ryd( 3p) 0.00667 0.62726 11 N 1 dxy Ryd( 3d) 0.00000 1.69447 12 N 1 dxz Ryd( 3d) 0.00455 2.05440 13 N 1 dyz Ryd( 3d) 0.00455 2.05440 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69447 15 N 1 dz2 Ryd( 3d) 0.00514 2.55322 16 N 2 S Cor( 1S) 1.99975 -14.23053 17 N 2 S Val( 2S) 1.62480 -0.66454 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37468 20 N 2 px Val( 2p) 0.99541 -0.22153 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22153 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34168 -0.18557 25 N 2 pz Ryd( 3p) 0.00667 0.62726 26 N 2 dxy Ryd( 3d) 0.00000 1.69447 27 N 2 dxz Ryd( 3d) 0.00455 2.05440 28 N 2 dyz Ryd( 3d) 0.00455 2.05440 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69447 30 N 2 dz2 Ryd( 3d) 0.00514 2.55322 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04295 7.00000 N 2 0.00000 1.99975 4.95730 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91460 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91460 ( 99.1460% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01315 ( 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. (0.00654) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0623 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.24%)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 8.47( 69.08%) 18. (0.00654) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0623 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.24%)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 8.47( 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 -1.24065 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46241 3. BD ( 3) N 1 - N 2 2.00000 -0.46241 4. CR ( 1) N 1 1.99975 -14.23122 18(v) 5. CR ( 1) N 2 1.99975 -14.23122 8(v) 6. LP ( 1) N 1 1.99367 -0.63886 18(v) 7. LP ( 1) N 2 1.99367 -0.63886 8(v) 8. RY*( 1) N 1 0.00654 0.73203 9. RY*( 2) N 1 0.00004 1.44192 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 1.69447 14. RY*( 7) N 1 0.00000 2.05056 15. RY*( 8) N 1 0.00000 2.05056 16. RY*( 9) N 1 0.00000 1.69447 17. RY*( 10) N 1 0.00000 1.91888 18. RY*( 1) N 2 0.00654 0.73203 19. RY*( 2) N 2 0.00004 1.44192 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 1.69447 24. RY*( 7) N 2 0.00000 2.05056 25. RY*( 8) N 2 0.00000 2.05056 26. RY*( 9) N 2 0.00000 1.69447 27. RY*( 10) N 2 0.00000 1.91888 28. BD*( 1) N 1 - N 2 0.00000 0.89841 29. BD*( 2) N 1 - N 2 0.00000 0.02503 30. BD*( 3) N 1 - N 2 0.00000 0.02503 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01315 ( 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 --- -9.6246 -9.6246 -0.0015 -0.0015 -0.0015 2457.5139 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 -- 2457.5139 Red. masses -- 14.0031 Frc consts -- 49.8271 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 30.55556 30.55556 X 0.00000 -0.39563 0.91841 Y 0.00000 0.91841 0.39563 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83463 Rotational constant (GHZ): 59.064240 Zero-point vibrational energy 14699.2 (Joules/Mol) 3.51319 (Kcal/Mol) Vibrational temperatures: 3535.81 (Kelvin) Zero-point correction= 0.005599 (Hartree/Particle) Thermal correction to Energy= 0.007959 Thermal correction to Enthalpy= 0.008903 Thermal correction to Gibbs Free Energy= -0.012851 Sum of electronic and zero-point Energies= -109.518530 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515225 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 0.814820D+06 5.911061 13.610722 Total V=0 0.306370D+09 8.486246 19.540304 Vib (Bot) 0.265961D-02 -2.575182 -5.929575 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 0.525906D+02 1.720908 3.962537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000062658 -0.000002410 0.000000000 2 7 0.000062658 0.000002410 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062658 RMS 0.000036203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062705 RMS 0.000062705 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 1.60021 ITU= 0 Eigenvalues --- 1.60021 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08905 0.00006 0.00000 0.00004 0.00004 2.08909 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.228552D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-143|Freq|RB3LYP|6-31G(d,p)|N2|APS315|22-Feb -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||N2 Optimisation||0,1|N,-1.9703779192,1.2586828569,0.|N,-0.8 657179708,1.3011697731,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-10 9.5241287|RMSD=0.000e+000|RMSF=3.620e-005|ZeroPoint=0.0055986|Thermal= 0.0079592|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.|Polar=13.3227424,0.2763415,6.1484923,0.,0.,6.137 8638|PG=D*H [C*(N1.N1)]|NImag=0||1.59784562,0.06145654,0.00233917,0.,0 .,-0.00002454,-1.59784562,-0.06145654,0.,1.59784562,-0.06145654,-0.002 33917,0.,0.06145654,0.00233917,0.,0.,0.00002454,0.,0.,-0.00002454||0.0 0006266,0.00000241,0.,-0.00006266,-0.00000241,0.|||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 22 16:14:19 2016.