Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4560. 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 19-Feb-2018 ****************************************** %chk=H:\Year 1\Intro to molecular modelling 2\N2\BYan_n2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- N2 Optimization --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.92329 N 0. 0. 0.92329 Add virtual bond connecting atoms N2 and N1 Dist= 3.49D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8466 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.923290 2 7 0 0.000000 0.000000 0.923290 --------------------------------------------------------------------- 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 0.923290 2 7 0 0.000000 0.000000 -0.923290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 21.1683711 21.1683711 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 14.0420018904 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 5.26D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.149007770 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0167 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.52598 -14.52590 -0.83203 -0.69928 -0.37327 Alpha occ. eigenvalues -- -0.32898 -0.32898 Alpha virt. eigenvalues -- -0.19994 -0.19994 -0.07967 0.60962 0.60962 Alpha virt. eigenvalues -- 0.61344 0.62144 0.71459 0.71459 0.79772 Alpha virt. eigenvalues -- 0.98063 1.48536 1.52028 1.52028 1.64507 Alpha virt. eigenvalues -- 1.64507 1.69921 1.69922 1.89958 1.89958 Alpha virt. eigenvalues -- 2.45406 3.12518 3.39670 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.52598 -14.52590 -0.83203 -0.69928 -0.37327 1 1 N 1S 0.70222 0.70222 -0.15604 -0.16892 -0.03635 2 2S 0.02347 0.02358 0.35702 0.39367 0.08540 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00043 -0.00034 -0.07169 0.05940 0.45939 6 3S 0.00177 0.00195 0.34536 0.44507 0.15371 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00013 0.00019 -0.02898 0.01261 0.27213 10 4XX -0.00540 -0.00541 -0.00803 -0.00688 0.00126 11 4YY -0.00540 -0.00541 -0.00803 -0.00688 0.00126 12 4ZZ -0.00526 -0.00558 0.00709 -0.01263 -0.02587 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70222 -0.70222 -0.15604 0.16892 -0.03635 17 2S 0.02347 -0.02358 0.35702 -0.39367 0.08540 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00043 -0.00034 0.07169 0.05940 -0.45939 21 3S 0.00177 -0.00195 0.34536 -0.44507 0.15371 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00013 0.00019 0.02898 0.01261 -0.27213 25 4XX -0.00540 0.00541 -0.00803 0.00688 0.00126 26 4YY -0.00540 0.00541 -0.00803 0.00688 0.00126 27 4ZZ -0.00526 0.00558 0.00709 0.01263 -0.02587 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.32898 -0.32898 -0.19994 -0.19994 -0.07967 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.04763 2 2S 0.00000 0.00000 0.00000 0.00000 -0.13422 3 2PX 0.00000 0.45188 0.49927 0.00000 0.00000 4 2PY 0.45188 0.00000 0.00000 0.49927 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53515 6 3S 0.00000 0.00000 0.00000 0.00000 -0.22884 7 3PX 0.00000 0.31533 0.35437 0.00000 0.00000 8 3PY 0.31533 0.00000 0.00000 0.35437 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.47503 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00454 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00454 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01963 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01269 0.00535 0.00000 0.00000 15 4YZ -0.01269 0.00000 0.00000 0.00535 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.04763 17 2S 0.00000 0.00000 0.00000 0.00000 0.13422 18 2PX 0.00000 0.45188 -0.49927 0.00000 0.00000 19 2PY 0.45188 0.00000 0.00000 -0.49927 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53515 21 3S 0.00000 0.00000 0.00000 0.00000 0.22884 22 3PX 0.00000 0.31533 -0.35437 0.00000 0.00000 23 3PY 0.31533 0.00000 0.00000 -0.35437 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.47503 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00454 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00454 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.01963 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01269 0.00535 0.00000 0.00000 30 4YZ 0.01269 0.00000 0.00000 0.00535 0.00000 11 12 13 14 15 (PIU)--V (PIU)--V (SGU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.60962 0.60962 0.61344 0.62144 0.71459 1 1 N 1S 0.00000 0.00000 0.02446 0.01390 0.00000 2 2S 0.00000 0.00000 -0.39999 -0.80728 0.00000 3 2PX 0.00000 0.68835 0.00000 0.00000 -0.67029 4 2PY 0.68835 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.56353 -0.23047 0.00000 6 3S 0.00000 0.00000 0.24468 1.13762 0.00000 7 3PX 0.00000 -0.65709 0.00000 0.00000 0.90630 8 3PY -0.65709 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.93839 0.30156 0.00000 10 4XX 0.00000 0.00000 -0.07184 -0.15975 0.00000 11 4YY 0.00000 0.00000 -0.07184 -0.15975 0.00000 12 4ZZ 0.00000 0.00000 -0.08587 -0.19521 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01966 0.00000 0.00000 0.04301 15 4YZ 0.01966 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.02446 0.01390 0.00000 17 2S 0.00000 0.00000 0.39999 -0.80728 0.00000 18 2PX 0.00000 0.68835 0.00000 0.00000 0.67029 19 2PY 0.68835 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.56353 0.23047 0.00000 21 3S 0.00000 0.00000 -0.24468 1.13762 0.00000 22 3PX 0.00000 -0.65709 0.00000 0.00000 -0.90630 23 3PY -0.65709 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.93839 -0.30156 0.00000 25 4XX 0.00000 0.00000 0.07184 -0.15975 0.00000 26 4YY 0.00000 0.00000 0.07184 -0.15975 0.00000 27 4ZZ 0.00000 0.00000 0.08587 -0.19521 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01966 0.00000 0.00000 0.04301 30 4YZ -0.01966 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.71459 0.79772 0.98063 1.48536 1.52028 1 1 N 1S 0.00000 0.00565 -0.04134 0.03665 0.00000 2 2S 0.00000 -0.32595 -0.95950 -0.19707 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.03663 4 2PY -0.67029 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.67417 0.28937 0.17167 0.00000 6 3S 0.00000 0.28516 2.14871 -0.02862 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.09101 8 3PY 0.90630 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.65879 -1.21988 -0.08228 0.00000 10 4XX 0.00000 -0.01193 -0.12736 -0.25658 0.00000 11 4YY 0.00000 -0.01193 -0.12736 -0.25658 0.00000 12 4ZZ 0.00000 -0.20991 -0.26463 0.70681 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.68707 15 4YZ 0.04301 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00565 0.04134 0.03665 0.00000 17 2S 0.00000 -0.32595 0.95950 -0.19707 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.03663 19 2PY 0.67029 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.67417 0.28937 -0.17167 0.00000 21 3S 0.00000 0.28516 -2.14871 -0.02862 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.09101 23 3PY -0.90630 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.65879 -1.21988 0.08228 0.00000 25 4XX 0.00000 -0.01193 0.12736 -0.25658 0.00000 26 4YY 0.00000 -0.01193 0.12736 -0.25658 0.00000 27 4ZZ 0.00000 -0.20991 0.26463 0.70681 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.68707 30 4YZ 0.04301 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.52028 1.64507 1.64507 1.69921 1.69922 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.03663 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.09101 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.61004 0.00000 0.61473 11 4YY 0.00000 0.00000 -0.61004 0.00000 -0.61473 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.70441 0.00000 0.70983 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.68707 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.03663 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.09101 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.61004 0.00000 -0.61473 26 4YY 0.00000 0.00000 -0.61004 0.00000 0.61473 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.70441 0.00000 -0.70983 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.68707 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.89958 1.89958 2.45406 3.12518 3.39670 1 1 N 1S 0.00000 0.00000 -0.05560 -0.27744 -0.30439 2 2S 0.00000 0.00000 -0.43286 1.03558 0.93399 3 2PX 0.08125 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.08125 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.10562 0.04433 0.05058 6 3S 0.00000 0.00000 1.32854 0.96750 1.62337 7 3PX -0.18771 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.18771 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.96227 -0.03084 -0.37264 10 4XX 0.00000 0.00000 -0.52334 -0.96870 -1.00207 11 4YY 0.00000 0.00000 -0.52334 -0.96870 -1.00207 12 4ZZ 0.00000 0.00000 0.77310 -0.80888 -0.95335 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.73753 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.73753 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.05560 -0.27744 0.30439 17 2S 0.00000 0.00000 0.43286 1.03558 -0.93399 18 2PX -0.08125 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.08125 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.10562 -0.04433 0.05058 21 3S 0.00000 0.00000 -1.32854 0.96750 -1.62337 22 3PX 0.18771 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.18771 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.96227 0.03084 -0.37264 25 4XX 0.00000 0.00000 0.52334 -0.96870 1.00207 26 4YY 0.00000 0.00000 0.52334 -0.96870 1.00207 27 4ZZ 0.00000 0.00000 -0.77310 -0.80888 0.95335 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.73753 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.73753 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08086 2 2S -0.18455 0.58168 3 2PX 0.00000 0.00000 0.40840 4 2PY 0.00000 0.00000 0.00000 0.40840 5 2PZ -0.03217 0.07401 0.00000 0.00000 0.43941 6 3S -0.26409 0.62345 0.00000 0.00000 0.14458 7 3PX 0.00000 0.00000 0.28499 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.28499 0.00000 9 3PZ -0.01456 0.03573 0.00000 0.00000 0.25568 10 4XX -0.01044 -0.01144 0.00000 0.00000 0.00150 11 4YY -0.01044 -0.01144 0.00000 0.00000 0.00150 12 4ZZ -0.01129 -0.00981 0.00000 0.00000 -0.02628 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01147 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01147 0.00000 16 2 N 1S -0.00571 0.01522 0.00000 0.00000 0.00892 17 2S 0.01522 -0.04045 0.00000 0.00000 -0.01950 18 2PX 0.00000 0.00000 0.40840 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40840 0.00000 20 2PZ -0.00892 0.01950 0.00000 0.00000 -0.42530 21 3S 0.03116 -0.07758 0.00000 0.00000 0.03883 22 3PX 0.00000 0.00000 0.28499 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28499 0.00000 24 3PZ 0.00656 -0.01585 0.00000 0.00000 -0.25269 25 4XX 0.00011 -0.00010 0.00000 0.00000 0.00313 26 4YY 0.00011 -0.00010 0.00000 0.00000 0.00313 27 4ZZ -0.00414 0.01061 0.00000 0.00000 -0.02328 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01147 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01147 0.00000 6 7 8 9 10 6 3S 0.68198 7 3PX 0.00000 0.19887 8 3PY 0.00000 0.00000 0.19887 9 3PZ 0.07487 0.00000 0.00000 0.15011 10 4XX -0.01132 0.00000 0.00000 0.00098 0.00034 11 4YY -0.01132 0.00000 0.00000 0.00098 0.00034 12 4ZZ -0.01434 0.00000 0.00000 -0.01481 0.00011 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00800 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00800 0.00000 0.00000 16 2 N 1S 0.03116 0.00000 0.00000 -0.00656 0.00011 17 2S -0.07758 0.00000 0.00000 0.01585 -0.00010 18 2PX 0.00000 0.28499 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.28499 0.00000 0.00000 20 2PZ -0.03883 0.00000 0.00000 -0.25269 -0.00313 21 3S -0.11038 0.00000 0.00000 0.05241 0.00097 22 3PX 0.00000 0.19887 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.19887 0.00000 0.00000 24 3PZ -0.05241 0.00000 0.00000 -0.14947 -0.00133 25 4XX 0.00097 0.00000 0.00000 0.00133 0.00004 26 4YY 0.00097 0.00000 0.00000 0.00133 0.00004 27 4ZZ 0.00819 0.00000 0.00000 -0.01417 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00800 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00800 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00034 12 4ZZ 0.00011 0.00188 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00032 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 16 2 N 1S 0.00011 -0.00414 0.00000 0.00000 0.00000 17 2S -0.00010 0.01061 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01147 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01147 20 2PZ -0.00313 0.02328 0.00000 0.00000 0.00000 21 3S 0.00097 0.00819 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00800 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00800 24 3PZ -0.00133 0.01417 0.00000 0.00000 0.00000 25 4XX 0.00004 -0.00036 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00036 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00111 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 -0.00032 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00032 16 17 18 19 20 16 2 N 1S 2.08086 17 2S -0.18455 0.58168 18 2PX 0.00000 0.00000 0.40840 19 2PY 0.00000 0.00000 0.00000 0.40840 20 2PZ 0.03217 -0.07401 0.00000 0.00000 0.43941 21 3S -0.26409 0.62345 0.00000 0.00000 -0.14458 22 3PX 0.00000 0.00000 0.28499 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28499 0.00000 24 3PZ 0.01456 -0.03573 0.00000 0.00000 0.25568 25 4XX -0.01044 -0.01144 0.00000 0.00000 -0.00150 26 4YY -0.01044 -0.01144 0.00000 0.00000 -0.00150 27 4ZZ -0.01129 -0.00981 0.00000 0.00000 0.02628 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01147 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01147 0.00000 21 22 23 24 25 21 3S 0.68198 22 3PX 0.00000 0.19887 23 3PY 0.00000 0.00000 0.19887 24 3PZ -0.07487 0.00000 0.00000 0.15011 25 4XX -0.01132 0.00000 0.00000 -0.00098 0.00034 26 4YY -0.01132 0.00000 0.00000 -0.00098 0.00034 27 4ZZ -0.01434 0.00000 0.00000 0.01481 0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00800 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00800 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ 0.00011 0.00188 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00032 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08086 2 2S -0.04101 0.58168 3 2PX 0.00000 0.00000 0.40840 4 2PY 0.00000 0.00000 0.00000 0.40840 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43941 6 3S -0.04539 0.48349 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14799 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14799 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13278 10 4XX -0.00053 -0.00728 0.00000 0.00000 0.00000 11 4YY -0.00053 -0.00728 0.00000 0.00000 0.00000 12 4ZZ -0.00057 -0.00624 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00047 0.00000 0.00000 0.00046 18 2PX 0.00000 0.00000 0.00212 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00212 0.00000 20 2PZ 0.00000 0.00046 0.00000 0.00000 0.01899 21 3S 0.00044 -0.00820 0.00000 0.00000 -0.00411 22 3PX 0.00000 0.00000 0.01876 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.01876 0.00000 24 3PZ 0.00029 -0.00417 0.00000 0.00000 0.05186 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 27 4ZZ -0.00001 0.00060 0.00000 0.00000 0.00229 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00022 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 6 7 8 9 10 6 3S 0.68198 7 3PX 0.00000 0.19887 8 3PY 0.00000 0.00000 0.19887 9 3PZ 0.00000 0.00000 0.00000 0.15011 10 4XX -0.00759 0.00000 0.00000 0.00000 0.00034 11 4YY -0.00759 0.00000 0.00000 0.00000 0.00011 12 4ZZ -0.00961 0.00000 0.00000 0.00000 0.00004 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 0.00044 0.00000 0.00000 0.00029 0.00000 17 2S -0.00820 0.00000 0.00000 -0.00417 0.00000 18 2PX 0.00000 0.01876 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01876 0.00000 0.00000 20 2PZ -0.00411 0.00000 0.00000 0.05186 -0.00004 21 3S -0.03036 0.00000 0.00000 -0.02316 0.00008 22 3PX 0.00000 0.05469 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05469 0.00000 0.00000 24 3PZ -0.02316 0.00000 0.00000 0.06503 -0.00029 25 4XX 0.00008 0.00000 0.00000 -0.00029 0.00000 26 4YY 0.00008 0.00000 0.00000 -0.00029 0.00000 27 4ZZ 0.00149 0.00000 0.00000 0.00486 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00081 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00081 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00034 12 4ZZ 0.00004 0.00188 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00032 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 16 2 N 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 17 2S 0.00000 0.00060 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00022 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00022 20 2PZ -0.00004 0.00229 0.00000 0.00000 0.00000 21 3S 0.00008 0.00149 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00081 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00081 24 3PZ -0.00029 0.00486 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00022 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 0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 16 17 18 19 20 16 2 N 1S 2.08086 17 2S -0.04101 0.58168 18 2PX 0.00000 0.00000 0.40840 19 2PY 0.00000 0.00000 0.00000 0.40840 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.43941 21 3S -0.04539 0.48349 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.14799 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.14799 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13278 25 4XX -0.00053 -0.00728 0.00000 0.00000 0.00000 26 4YY -0.00053 -0.00728 0.00000 0.00000 0.00000 27 4ZZ -0.00057 -0.00624 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 0.68198 22 3PX 0.00000 0.19887 23 3PY 0.00000 0.00000 0.19887 24 3PZ 0.00000 0.00000 0.00000 0.15011 25 4XX -0.00759 0.00000 0.00000 0.00000 0.00034 26 4YY -0.00759 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.00961 0.00000 0.00000 0.00000 0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ 0.00004 0.00188 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00032 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 Gross orbital populations: 1 1 1 N 1S 1.99356 2 2S 0.99158 3 2PX 0.57749 4 2PY 0.57749 5 2PZ 0.64162 6 3S 1.03157 7 3PX 0.42113 8 3PY 0.42113 9 3PZ 0.37701 10 4XX -0.01515 11 4YY -0.01515 12 4ZZ -0.00503 13 4XY 0.00000 14 4XZ 0.00138 15 4YZ 0.00138 16 2 N 1S 1.99356 17 2S 0.99158 18 2PX 0.57749 19 2PY 0.57749 20 2PZ 0.64162 21 3S 1.03157 22 3PX 0.42113 23 3PY 0.42113 24 3PZ 0.37701 25 4XX -0.01515 26 4YY -0.01515 27 4ZZ -0.00503 28 4XY 0.00000 29 4XZ 0.00138 30 4YZ 0.00138 Condensed to atoms (all electrons): 1 2 1 N 6.709460 0.290540 2 N 0.290540 6.709460 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): = 67.3228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1977 YY= -11.1977 ZZ= -10.8323 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1218 YY= -0.1218 ZZ= 0.2436 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7198 YYYY= -9.7198 ZZZZ= -65.0953 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2399 XXZZ= -12.3050 YYZZ= -12.3050 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.404200189043D+01 E-N=-2.827809785029D+02 KE= 1.073568488361D+02 Symmetry AG KE= 5.174511893876D+01 Symmetry B1G KE= 8.597309253095D-36 Symmetry B2G KE=-3.549720992930D-33 Symmetry B3G KE= 1.347170040862D-32 Symmetry AU KE= 2.175028827677D-35 Symmetry B1U KE= 4.899834480109D+01 Symmetry B2U KE= 3.306692548127D+00 Symmetry B3U KE= 3.306692548127D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.525984 21.979767 2 (SGU)--O -14.525897 21.979304 3 (SGG)--O -0.832035 2.084506 4 (SGU)--O -0.699283 2.519868 5 (SGG)--O -0.373275 1.808287 6 (PIU)--O -0.328981 1.653346 7 (PIU)--O -0.328981 1.653346 8 (PIG)--V -0.199940 1.988050 9 (PIG)--V -0.199940 1.988050 10 (SGU)--V -0.079668 2.482581 11 (PIU)--V 0.609617 2.666611 12 (PIU)--V 0.609617 2.666611 13 (SGU)--V 0.613443 2.313547 14 (SGG)--V 0.621438 1.882467 15 (PIG)--V 0.714594 2.548603 16 (PIG)--V 0.714594 2.548603 17 (SGG)--V 0.797715 2.771849 18 (SGU)--V 0.980632 1.984720 19 (SGG)--V 1.485355 2.822301 20 (PIU)--V 1.520278 2.628271 21 (PIU)--V 1.520278 2.628271 22 (DLTG)--V 1.645066 2.770349 23 (DLTG)--V 1.645068 2.770349 24 (DLTU)--V 1.699214 2.830109 25 (DLTU)--V 1.699217 2.830109 26 (PIG)--V 1.899576 3.075841 27 (PIG)--V 1.899576 3.075841 28 (SGU)--V 2.454056 3.688805 29 (SGG)--V 3.125177 8.463414 30 (SGU)--V 3.396704 9.070244 Total kinetic energy from orbitals= 1.073568488361D+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 Optimization Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99999 -14.47092 2 N 1 S Val( 2S) 1.95259 -0.79223 3 N 1 S Ryd( 3S) 0.00123 0.92614 4 N 1 S Ryd( 4S) 0.00000 3.20028 5 N 1 px Val( 2p) 0.99960 -0.26394 6 N 1 px Ryd( 3p) 0.00006 0.66433 7 N 1 py Val( 2p) 0.99960 -0.26394 8 N 1 py Ryd( 3p) 0.00006 0.66433 9 N 1 pz Val( 2p) 1.04482 -0.25103 10 N 1 pz Ryd( 3p) 0.00038 0.71731 11 N 1 dxy Ryd( 3d) 0.00000 1.67214 12 N 1 dxz Ryd( 3d) 0.00034 1.70718 13 N 1 dyz Ryd( 3d) 0.00034 1.70718 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67214 15 N 1 dz2 Ryd( 3d) 0.00099 1.88963 16 N 2 S Cor( 1S) 1.99999 -14.47092 17 N 2 S Val( 2S) 1.95259 -0.79223 18 N 2 S Ryd( 3S) 0.00123 0.92614 19 N 2 S Ryd( 4S) 0.00000 3.20028 20 N 2 px Val( 2p) 0.99960 -0.26394 21 N 2 px Ryd( 3p) 0.00006 0.66433 22 N 2 py Val( 2p) 0.99960 -0.26394 23 N 2 py Ryd( 3p) 0.00006 0.66433 24 N 2 pz Val( 2p) 1.04482 -0.25103 25 N 2 pz Ryd( 3p) 0.00038 0.71731 26 N 2 dxy Ryd( 3d) 0.00000 1.67214 27 N 2 dxz Ryd( 3d) 0.00034 1.70718 28 N 2 dyz Ryd( 3d) 0.00034 1.70718 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67214 30 N 2 dz2 Ryd( 3d) 0.00099 1.88963 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99999 4.99661 0.00340 7.00000 N 2 0.00000 1.99999 4.99661 0.00340 7.00000 ======================================================================= * Total * 0.00000 3.99998 9.99322 0.00679 14.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9996% of 4) Valence 9.99322 ( 99.9322% of 10) Natural Minimal Basis 13.99321 ( 99.9515% of 14) Natural Rydberg Basis 0.00679 ( 0.0485% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.95)2p( 3.04) N 2 [core]2S( 1.95)2p( 3.04) 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 13.99948 0.00052 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99998 (100.000% of 4) Valence Lewis 9.99950 ( 99.995% of 10) ================== ============================ Total Lewis 13.99948 ( 99.996% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00052 ( 0.004% of 14) ================== ============================ Total non-Lewis 0.00052 ( 0.004% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 4.82%)p19.72( 95.08%)d 0.02( 0.10%) 0.0000 -0.2170 0.0335 -0.0003 0.0000 0.0000 0.0000 0.0000 0.9750 0.0153 0.0000 0.0000 0.0000 0.0000 -0.0309 ( 50.00%) 0.7071* N 2 s( 4.82%)p19.72( 95.08%)d 0.02( 0.10%) 0.0000 -0.2170 0.0335 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9750 -0.0153 0.0000 0.0000 0.0000 0.0000 -0.0309 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 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( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 4. (1.99999) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99975) LP ( 1) N 1 s( 95.29%)p 0.05( 4.71%)d 0.00( 0.00%) 0.0000 0.9762 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.2171 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0017 7. (1.99975) LP ( 1) N 2 s( 95.29%)p 0.05( 4.71%)d 0.00( 0.00%) 0.0000 0.9762 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2171 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0017 8. (0.00025) RY*( 1) N 1 s( 31.14%)p 1.87( 58.22%)d 0.34( 10.64%) 0.0000 0.0015 0.5540 0.0672 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.7628 0.0000 0.0000 0.0000 0.0000 -0.3261 9. (0.00000) RY*( 2) N 1 s( 99.67%)p 0.00( 0.33%) 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. (0.00001) RY*( 5) N 1 s( 65.40%)p 0.53( 34.60%)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( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 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( 3.68%)p 1.92( 7.06%)d24.28( 89.27%) 18. (0.00025) RY*( 1) N 2 s( 31.14%)p 1.87( 58.22%)d 0.34( 10.64%) 0.0000 0.0015 0.5540 0.0672 0.0000 0.0000 0.0000 0.0000 0.0170 0.7628 0.0000 0.0000 0.0000 0.0000 -0.3261 19. (0.00000) RY*( 2) N 2 s( 99.67%)p 0.00( 0.33%) 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. (0.00001) RY*( 5) N 2 s( 65.40%)p 0.53( 34.60%)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( 0.03%)d99.99( 99.97%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 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( 3.68%)p 1.92( 7.06%)d24.28( 89.27%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 4.82%)p19.72( 95.08%)d 0.02( 0.10%) ( 50.00%) -0.7071* N 2 s( 4.82%)p19.72( 95.08%)d 0.02( 0.10%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -0.46650 2. BD ( 2) N 1 - N 2 2.00000 -0.32898 3. BD ( 3) N 1 - N 2 2.00000 -0.32898 4. CR ( 1) N 1 1.99999 -14.47093 5. CR ( 1) N 2 1.99999 -14.47093 6. LP ( 1) N 1 1.99975 -0.77379 7. LP ( 1) N 2 1.99975 -0.77379 8. RY*( 1) N 1 0.00025 0.77365 9. RY*( 2) N 1 0.00000 3.20369 10. RY*( 3) N 1 0.00000 0.66444 11. RY*( 4) N 1 0.00000 0.66444 12. RY*( 5) N 1 0.00001 0.92867 13. RY*( 6) N 1 0.00000 1.67214 14. RY*( 7) N 1 0.00000 1.70687 15. RY*( 8) N 1 0.00000 1.70687 16. RY*( 9) N 1 0.00000 1.67214 17. RY*( 10) N 1 0.00000 1.82461 18. RY*( 1) N 2 0.00025 0.77365 19. RY*( 2) N 2 0.00000 3.20369 20. RY*( 3) N 2 0.00000 0.66444 21. RY*( 4) N 2 0.00000 0.66444 22. RY*( 5) N 2 0.00001 0.92867 23. RY*( 6) N 2 0.00000 1.67214 24. RY*( 7) N 2 0.00000 1.70687 25. RY*( 8) N 2 0.00000 1.70687 26. RY*( 9) N 2 0.00000 1.67214 27. RY*( 10) N 2 0.00000 1.82461 28. BD*( 1) N 1 - N 2 0.00000 -0.06692 29. BD*( 2) N 1 - N 2 0.00000 -0.19850 30. BD*( 3) N 1 - N 2 0.00000 -0.19850 ------------------------------- Total Lewis 13.99948 ( 99.9963%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00052 ( 0.0037%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.233811832 2 7 0.000000000 0.000000000 -0.233811832 ------------------------------------------------------------------- Cartesian Forces: Max 0.233811832 RMS 0.134991324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.233811832 RMS 0.233811832 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.12473 ITU= 0 Eigenvalues --- 0.12473 RFO step: Lambda=-1.79622672D-01 EMin= 1.24726285D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48953 -0.23381 0.00000 -0.30000 -0.30000 3.18953 Item Value Threshold Converged? Maximum Force 0.233812 0.000450 NO RMS Force 0.233812 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-6.453087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.843914 2 7 0 0.000000 0.000000 0.843914 --------------------------------------------------------------------- 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 0.843914 2 7 0 0.000000 0.000000 -0.843914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 25.3377419 25.3377419 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 15.3627605385 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= 3.82D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\N2\BYan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.225756121 A.U. after 9 cycles NFock= 9 Conv=0.52D-09 -V/T= 2.0173 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.277929285 2 7 0.000000000 0.000000000 -0.277929285 ------------------------------------------------------------------- Cartesian Forces: Max 0.277929285 RMS 0.160462548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.277929285 RMS 0.277929285 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= -7.67D-02 DEPred=-6.45D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.14706 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14706 RFO step: Lambda=-3.61020331D-01 EMin=-1.47058177D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18953 -0.27793 0.00000 -0.50454 -0.50454 2.68499 Item Value Threshold Converged? Maximum Force 0.277929 0.000450 NO RMS Force 0.277929 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.589433D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.710419 2 7 0 0.000000 0.000000 0.710419 --------------------------------------------------------------------- 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 0.710419 2 7 0 0.000000 0.000000 -0.710419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.7548699 35.7548699 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.2495814384 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.93D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\Year 1\Intro to molecular modelling 2\N2\BYan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.381671772 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.328371184 2 7 0.000000000 0.000000000 -0.328371184 ------------------------------------------------------------------- Cartesian Forces: Max 0.328371184 RMS 0.189585191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.328371184 RMS 0.328371184 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= -1.56D-01 DEPred=-1.59D-01 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.81D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.09998 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.09998 RFO step: Lambda=-3.82142486D-01 EMin=-9.99764409D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.60D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68499 -0.32837 0.00000 -0.84853 -0.84853 1.83646 Item Value Threshold Converged? Maximum Force 0.328371 0.000450 NO RMS Force 0.328371 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-3.146237D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.485908 2 7 0 0.000000 0.000000 0.485908 --------------------------------------------------------------------- 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 0.485908 2 7 0 0.000000 0.000000 -0.485908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 76.4286622 76.4286622 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 26.6816962749 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= 3.38D-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:\Year 1\Intro to molecular modelling 2\N2\BYan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.453074167 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.658663725 2 7 0.000000000 0.000000000 0.658663725 ------------------------------------------------------------------- Cartesian Forces: Max 0.658663725 RMS 0.380279679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.658663725 RMS 0.658663725 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.14D-02 DEPred=-3.15D-01 R= 2.27D-01 Trust test= 2.27D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.16323 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 1.16323 RFO step: Lambda= 0.00000000D+00 EMin= 1.16323180D+00 Quartic linear search produced a step of -0.30393. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.05789509 Iteration 2 RMS(Cart)= 0.04093801 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.90D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83646 0.65866 0.25790 0.00000 0.25790 2.09436 Item Value Threshold Converged? Maximum Force 0.658664 0.000450 NO RMS Force 0.658664 0.000300 NO Maximum Displacement 0.128948 0.001800 NO RMS Displacement 0.182359 0.001200 NO Predicted change in Energy=-1.311829D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.554144 2 7 0 0.000000 0.000000 0.554144 --------------------------------------------------------------------- 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 0.554144 2 7 0 0.000000 0.000000 -0.554144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.7650161 58.7650161 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 23.3961683191 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= 6.42D-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:\Year 1\Intro to molecular modelling 2\N2\BYan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524106583 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.008352279 2 7 0.000000000 0.000000000 -0.008352279 ------------------------------------------------------------------- Cartesian Forces: Max 0.008352279 RMS 0.004822191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008352279 RMS 0.008352279 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.10D-02 DEPred=-1.31D-01 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.4270D+00 7.7369D-01 Trust test= 5.41D-01 RLast= 2.58D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 2.58639 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 2.58639 RFO step: Lambda= 0.00000000D+00 EMin= 2.58638505D+00 Quartic linear search produced a step of -0.02108. Iteration 1 RMS(Cart)= 0.00384457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09436 -0.00835 -0.00544 0.00000 -0.00544 2.08892 Item Value Threshold Converged? Maximum Force 0.008352 0.000450 NO RMS Force 0.008352 0.000300 NO Maximum Displacement 0.002719 0.001800 NO RMS Displacement 0.003845 0.001200 NO Predicted change in Energy=-7.183111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.552705 2 7 0 0.000000 0.000000 0.552705 --------------------------------------------------------------------- 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 0.552705 2 7 0 0.000000 0.000000 -0.552705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0713207 59.0713207 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 23.4570637238 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:\Year 1\Intro to molecular modelling 2\N2\BYan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128654 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000263115 2 7 0.000000000 0.000000000 0.000263115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263115 RMS 0.000151909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000263115 RMS 0.000263115 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.21D-05 DEPred=-7.18D-06 R= 3.07D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-03 DXNew= 1.4270D+00 1.6311D-02 Trust test= 3.07D+00 RLast= 5.44D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.58458 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.58458 RFO step: Lambda= 0.00000000D+00 EMin= 1.58457547D+00 Quartic linear search produced a step of -0.03024. Iteration 1 RMS(Cart)= 0.00011625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.03D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08892 0.00026 0.00016 0.00000 0.00016 2.08909 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000263 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.184265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.552705 2 7 0 0.000000 0.000000 0.552705 --------------------------------------------------------------------- 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 0.552705 2 7 0 0.000000 0.000000 -0.552705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0713207 59.0713207 ********************************************************************** 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 -- -14.44674 -14.44510 -1.12389 -0.55340 -0.46243 Alpha occ. eigenvalues -- -0.46243 -0.42688 Alpha virt. eigenvalues -- -0.02408 -0.02408 0.41370 0.59103 0.60588 Alpha virt. eigenvalues -- 0.60588 0.64005 0.75117 0.75117 0.78532 Alpha virt. eigenvalues -- 1.23900 1.44988 1.44988 1.54808 1.54808 Alpha virt. eigenvalues -- 1.93907 1.93907 2.40441 2.59378 2.59378 Alpha virt. eigenvalues -- 2.81690 3.28942 3.58825 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44674 -14.44510 -1.12389 -0.55340 -0.46243 1 1 N 1S 0.70195 0.70211 -0.16018 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33495 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22972 0.21420 0.00000 6 3S 0.00196 0.00542 0.19060 0.53487 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23420 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03271 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 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16018 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33495 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22972 0.21420 0.00000 21 3S 0.00196 -0.00542 0.19060 -0.53487 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23420 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03271 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 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46243 -0.42688 -0.02408 -0.02408 0.41370 1 1 N 1S 0.00000 -0.05938 0.00000 0.00000 -0.09980 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.00000 0.00000 0.50482 0.00000 0.00000 4 2PY 0.45359 0.00000 0.00000 0.50482 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12315 6 3S 0.00000 0.34076 0.00000 0.00000 3.85419 7 3PX 0.00000 0.00000 0.55962 0.00000 0.00000 8 3PY 0.23420 0.00000 0.00000 0.55962 0.00000 9 3PZ 0.00000 0.19461 0.00000 0.00000 -2.58407 10 4XX 0.00000 0.00251 0.00000 0.00000 0.00110 11 4YY 0.00000 0.00251 0.00000 0.00000 0.00110 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04685 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05938 0.00000 0.00000 0.09980 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 -0.50482 0.00000 0.00000 19 2PY 0.45359 0.00000 0.00000 -0.50482 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12315 21 3S 0.00000 0.34076 0.00000 0.00000 -3.85419 22 3PX 0.00000 0.00000 -0.55962 0.00000 0.00000 23 3PY 0.23420 0.00000 0.00000 -0.55962 0.00000 24 3PZ 0.00000 -0.19461 0.00000 0.00000 -2.58407 25 4XX 0.00000 0.00251 0.00000 0.00000 -0.00110 26 4YY 0.00000 0.00251 0.00000 0.00000 -0.00110 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04685 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59103 0.60588 0.60588 0.64005 0.75117 1 1 N 1S 0.02747 0.00000 0.00000 0.01156 0.00000 2 2S 0.45980 0.00000 0.00000 -0.73284 0.00000 3 2PX 0.00000 0.63282 0.00000 0.00000 -0.68549 4 2PY 0.00000 0.00000 0.63282 0.00000 0.00000 5 2PZ -0.36276 0.00000 0.00000 -0.37656 0.00000 6 3S -0.31134 0.00000 0.00000 1.03746 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21689 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89054 0.00000 0.00000 0.38348 0.00000 10 4XX 0.04741 0.00000 0.00000 -0.14907 0.00000 11 4YY 0.04741 0.00000 0.00000 -0.14907 0.00000 12 4ZZ 0.15515 0.00000 0.00000 -0.17388 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08312 0.00000 0.00000 -0.04696 15 4YZ 0.00000 0.00000 -0.08312 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01156 0.00000 17 2S 0.45980 0.00000 0.00000 -0.73284 0.00000 18 2PX 0.00000 0.63282 0.00000 0.00000 0.68549 19 2PY 0.00000 0.00000 0.63282 0.00000 0.00000 20 2PZ 0.36276 0.00000 0.00000 0.37656 0.00000 21 3S -0.31134 0.00000 0.00000 1.03746 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21689 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89054 0.00000 0.00000 -0.38348 0.00000 25 4XX 0.04741 0.00000 0.00000 -0.14907 0.00000 26 4YY 0.04741 0.00000 0.00000 -0.14907 0.00000 27 4ZZ 0.15515 0.00000 0.00000 -0.17388 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08312 0.00000 0.00000 -0.04696 30 4YZ 0.00000 0.00000 0.08312 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75117 0.78532 1.23900 1.44988 1.44988 1 1 N 1S 0.00000 -0.06540 -0.02255 0.00000 0.00000 2 2S 0.00000 -0.24441 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68549 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72854 0.28312 0.00000 0.00000 6 3S 0.00000 1.24468 6.89829 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21689 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01465 -3.12494 0.00000 0.00000 10 4XX 0.00000 -0.01369 -0.23161 0.00000 0.56504 11 4YY 0.00000 -0.01369 -0.23161 0.00000 -0.56504 12 4ZZ 0.00000 -0.31296 0.01074 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65245 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04696 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06540 0.02255 0.00000 0.00000 17 2S 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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 0.47979 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 0.61859 21 3S -0.25413 0.56008 0.00000 0.00000 -0.45433 22 3PX 0.00000 0.00000 0.21246 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21246 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22040 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 -0.01464 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 0.87713 22 3PX 0.00000 0.10970 23 3PY 0.00000 0.00000 0.10970 24 3PZ -0.18691 0.00000 0.00000 0.08568 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 0.47979 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 0.61859 6 3S -0.04368 0.43435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11033 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11033 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 0.06011 18 2PX 0.00000 0.00000 0.05129 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05129 0.00000 20 2PZ -0.00414 0.06011 0.00000 0.00000 0.14830 21 3S 0.00397 -0.05974 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 0.87713 7 3PX 0.00000 0.10970 8 3PY 0.00000 0.00000 0.10970 9 3PZ 0.00000 0.00000 0.00000 0.08568 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 -0.03184 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 -0.05974 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 -0.16832 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06907 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06907 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 0.47979 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 0.61859 21 3S -0.04368 0.43435 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11033 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11033 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 0.87713 22 3PX 0.00000 0.10970 23 3PY 0.00000 0.00000 0.10970 24 3PZ 0.00000 0.00000 0.00000 0.08568 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 -0.03184 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 0.88932 3 2PX 0.63576 4 2PY 0.63576 5 2PZ 0.96491 6 3S 0.98350 7 3PX 0.34574 8 3PY 0.34574 9 3PZ 0.19765 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 0.88932 18 2PX 0.63576 19 2PY 0.63576 20 2PZ 0.96491 21 3S 0.98350 22 3PX 0.34574 23 3PY 0.34574 24 3PZ 0.19765 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 6.450323 0.549677 2 N 0.549677 6.450323 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): = 38.8440 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= -10.0487 YY= -10.0487 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= -1.0389 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= -8.0058 YYYY= -8.0058 ZZZZ= -30.5637 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6686 XXZZ= -6.0681 YYZZ= -6.0681 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345706372382D+01 E-N=-3.026387259663D+02 KE= 1.084745711069D+02 Symmetry AG KE= 5.302727684805D+01 Symmetry B1G KE= 1.383274377111D-34 Symmetry B2G KE= 2.944505457038D-32 Symmetry B3G KE= 3.014721800788D-32 Symmetry AU KE= 4.502773441627D-34 Symmetry B1U KE= 4.865756986298D+01 Symmetry B2U KE= 3.394862197956D+00 Symmetry B3U KE= 3.394862197956D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446744 21.954586 2 (SGU)--O -14.445096 21.970868 3 (SGG)--O -1.123887 2.540141 4 (SGU)--O -0.553398 2.357917 5 (PIU)--O -0.462427 1.697431 6 (PIU)--O -0.462427 1.697431 7 (SGG)--O -0.426878 2.018912 8 (PIG)--V -0.024078 2.078613 9 (PIG)--V -0.024078 2.078613 10 (SGU)--V 0.413700 1.621261 11 (SGG)--V 0.591029 1.501955 12 (PIU)--V 0.605883 2.341330 13 (PIU)--V 0.605883 2.341330 14 (SGG)--V 0.640055 2.074435 15 (PIG)--V 0.751169 2.680847 16 (PIG)--V 0.751169 2.680847 17 (SGU)--V 0.785316 3.559713 18 (SGU)--V 1.238998 2.873352 19 (DLTG)--V 1.449883 2.592470 20 (DLTG)--V 1.449883 2.592470 21 (PIU)--V 1.548078 2.994546 22 (PIU)--V 1.548078 2.994546 23 (DLTU)--V 1.939068 3.095310 24 (DLTU)--V 1.939068 3.095310 25 (SGG)--V 2.404412 4.078281 26 (PIG)--V 2.593783 3.925449 27 (PIG)--V 2.593783 3.925449 28 (SGU)--V 2.816905 5.873649 29 (SGG)--V 3.289420 8.512293 30 (SGU)--V 3.588248 9.619171 Total kinetic energy from orbitals= 1.084745711069D+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 Optimization Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23047 2 N 1 S Val( 2S) 1.62475 -0.66450 3 N 1 S Ryd( 3S) 0.02194 0.91133 4 N 1 S Ryd( 4S) 0.00002 3.37470 5 N 1 px Val( 2p) 0.99541 -0.22152 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22152 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34172 -0.18556 10 N 1 pz Ryd( 3p) 0.00667 0.62725 11 N 1 dxy Ryd( 3d) 0.00000 1.69448 12 N 1 dxz Ryd( 3d) 0.00455 2.05446 13 N 1 dyz Ryd( 3d) 0.00455 2.05446 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69448 15 N 1 dz2 Ryd( 3d) 0.00514 2.55330 16 N 2 S Cor( 1S) 1.99975 -14.23047 17 N 2 S Val( 2S) 1.62475 -0.66450 18 N 2 S Ryd( 3S) 0.02194 0.91133 19 N 2 S Ryd( 4S) 0.00002 3.37470 20 N 2 px Val( 2p) 0.99541 -0.22152 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22152 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34172 -0.18556 25 N 2 pz Ryd( 3p) 0.00667 0.62725 26 N 2 dxy Ryd( 3d) 0.00000 1.69448 27 N 2 dxz Ryd( 3d) 0.00455 2.05446 28 N 2 dyz Ryd( 3d) 0.00455 2.05446 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69448 30 N 2 dz2 Ryd( 3d) 0.00514 2.55330 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95729 0.04295 7.00000 N 2 0.00000 1.99975 4.95729 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91459 0.08591 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91459 ( 99.1459% of 10) Natural Minimal Basis 13.91409 ( 99.3864% of 14) Natural Rydberg Basis 0.08591 ( 0.6136% 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 9.98734 ( 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( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6027 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( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6027 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 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( 0.46%)d99.99( 99.54%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 18. (0.00654) RY*( 1) N 2 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 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( 0.46%)d99.99( 99.54%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 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( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.79%)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( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 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 -1.24077 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46243 3. BD ( 3) N 1 - N 2 2.00000 -0.46243 4. CR ( 1) N 1 1.99975 -14.23117 18(v) 5. CR ( 1) N 2 1.99975 -14.23117 8(v) 6. LP ( 1) N 1 1.99367 -0.63885 18(v) 7. LP ( 1) N 2 1.99367 -0.63885 8(v) 8. RY*( 1) N 1 0.00654 0.73207 9. RY*( 2) N 1 0.00004 1.44184 10. RY*( 3) N 1 0.00000 0.67426 11. RY*( 4) N 1 0.00000 0.67426 12. RY*( 5) N 1 0.00000 3.33420 13. RY*( 6) N 1 0.00000 1.69448 14. RY*( 7) N 1 0.00000 2.05061 15. RY*( 8) N 1 0.00000 2.05061 16. RY*( 9) N 1 0.00000 1.69448 17. RY*( 10) N 1 0.00000 1.91902 18. RY*( 1) N 2 0.00654 0.73207 19. RY*( 2) N 2 0.00004 1.44184 20. RY*( 3) N 2 0.00000 0.67426 21. RY*( 4) N 2 0.00000 0.67426 22. RY*( 5) N 2 0.00000 3.33420 23. RY*( 6) N 2 0.00000 1.69448 24. RY*( 7) N 2 0.00000 2.05061 25. RY*( 8) N 2 0.00000 2.05061 26. RY*( 9) N 2 0.00000 1.69448 27. RY*( 10) N 2 0.00000 1.91902 28. BD*( 1) N 1 - N 2 0.00000 0.89861 29. BD*( 2) N 1 - N 2 0.00000 0.02508 30. BD*( 3) N 1 - N 2 0.00000 0.02508 ------------------------------- 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-147|FOpt|RB3LYP|6-31G(d,p)|N2|BY1517|19-Feb -2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||N2 Optimization||0,1|N,0.,0.,-0.5527052219|N, 0.,0.,0.5527052219||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.52412 87|RMSD=1.011e-009|RMSF=1.519e-004|Dipole=0.,0.,0.|Quadrupole=0.386182 2,0.3861822,-0.7723645,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 12:14:17 2018. 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:\Year 1\Intro to molecular modelling 2\N2\BYan_n2_optf_pop.chk" --------------- N2 Optimization --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.5527052219 N,0,0.,0.,0.5527052219 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.552705 2 7 0 0.000000 0.000000 0.552705 --------------------------------------------------------------------- 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 0.552705 2 7 0 0.000000 0.000000 -0.552705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0713207 59.0713207 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 23.4570637238 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:\Year 1\Intro to molecular modelling 2\N2\BYan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128654 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 8.13D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.34D-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 3.12D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. 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0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06011 18 2PX 0.00000 0.00000 0.05129 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05129 0.00000 20 2PZ -0.00414 0.06011 0.00000 0.00000 0.14830 21 3S 0.00397 -0.05974 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 0.87713 7 3PX 0.00000 0.10970 8 3PY 0.00000 0.00000 0.10970 9 3PZ 0.00000 0.00000 0.00000 0.08568 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 -0.03184 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 -0.05974 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 -0.16832 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06907 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06907 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 0.47979 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 0.61859 21 3S -0.04368 0.43435 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11033 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11033 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 0.87713 22 3PX 0.00000 0.10970 23 3PY 0.00000 0.00000 0.10970 24 3PZ 0.00000 0.00000 0.00000 0.08568 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 -0.03184 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 0.88932 3 2PX 0.63576 4 2PY 0.63576 5 2PZ 0.96491 6 3S 0.98350 7 3PX 0.34574 8 3PY 0.34574 9 3PZ 0.19765 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 0.88932 18 2PX 0.63576 19 2PY 0.63576 20 2PZ 0.96491 21 3S 0.98350 22 3PX 0.34574 23 3PY 0.34574 24 3PZ 0.19765 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 6.450323 0.549677 2 N 0.549677 6.450323 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): = 38.8440 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= -10.0487 YY= -10.0487 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= -1.0389 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= -8.0058 YYYY= -8.0058 ZZZZ= -30.5637 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6686 XXZZ= -6.0681 YYZZ= -6.0681 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345706372382D+01 E-N=-3.026387259663D+02 KE= 1.084745711069D+02 Symmetry AG KE= 5.302727684805D+01 Symmetry B1G KE= 1.383274377111D-34 Symmetry B2G KE= 4.371661154826D-32 Symmetry B3G KE= 5.095731136563D-32 Symmetry AU KE= 4.502773441627D-34 Symmetry B1U KE= 4.865756986298D+01 Symmetry B2U KE= 3.394862197956D+00 Symmetry B3U KE= 3.394862197956D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446744 21.954586 2 (SGU)--O -14.445096 21.970868 3 (SGG)--O -1.123887 2.540141 4 (SGU)--O -0.553398 2.357917 5 (PIU)--O -0.462427 1.697431 6 (PIU)--O -0.462427 1.697431 7 (SGG)--O -0.426878 2.018912 8 (PIG)--V -0.024078 2.078613 9 (PIG)--V -0.024078 2.078613 10 (SGU)--V 0.413700 1.621261 11 (SGG)--V 0.591029 1.501955 12 (PIU)--V 0.605883 2.341330 13 (PIU)--V 0.605883 2.341330 14 (SGG)--V 0.640055 2.074435 15 (PIG)--V 0.751169 2.680847 16 (PIG)--V 0.751169 2.680847 17 (SGU)--V 0.785316 3.559713 18 (SGU)--V 1.238998 2.873352 19 (DLTG)--V 1.449883 2.592470 20 (DLTG)--V 1.449883 2.592470 21 (PIU)--V 1.548078 2.994546 22 (PIU)--V 1.548078 2.994546 23 (DLTU)--V 1.939068 3.095310 24 (DLTU)--V 1.939068 3.095310 25 (SGG)--V 2.404412 4.078281 26 (PIG)--V 2.593783 3.925449 27 (PIG)--V 2.593783 3.925449 28 (SGU)--V 2.816905 5.873649 29 (SGG)--V 3.289420 8.512293 30 (SGU)--V 3.588248 9.619171 Total kinetic energy from orbitals= 1.084745711069D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.332 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.333 ******************************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 Optimization Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23047 2 N 1 S Val( 2S) 1.62475 -0.66450 3 N 1 S Ryd( 3S) 0.02194 0.91133 4 N 1 S Ryd( 4S) 0.00002 3.37470 5 N 1 px Val( 2p) 0.99541 -0.22152 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22152 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34172 -0.18556 10 N 1 pz Ryd( 3p) 0.00667 0.62725 11 N 1 dxy Ryd( 3d) 0.00000 1.69448 12 N 1 dxz Ryd( 3d) 0.00455 2.05446 13 N 1 dyz Ryd( 3d) 0.00455 2.05446 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69448 15 N 1 dz2 Ryd( 3d) 0.00514 2.55330 16 N 2 S Cor( 1S) 1.99975 -14.23047 17 N 2 S Val( 2S) 1.62475 -0.66450 18 N 2 S Ryd( 3S) 0.02194 0.91133 19 N 2 S Ryd( 4S) 0.00002 3.37470 20 N 2 px Val( 2p) 0.99541 -0.22152 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22152 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34172 -0.18556 25 N 2 pz Ryd( 3p) 0.00667 0.62725 26 N 2 dxy Ryd( 3d) 0.00000 1.69448 27 N 2 dxz Ryd( 3d) 0.00455 2.05446 28 N 2 dyz Ryd( 3d) 0.00455 2.05446 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69448 30 N 2 dz2 Ryd( 3d) 0.00514 2.55330 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95729 0.04295 7.00000 N 2 0.00000 1.99975 4.95729 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91459 0.08591 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91459 ( 99.1459% of 10) Natural Minimal Basis 13.91409 ( 99.3864% of 14) Natural Rydberg Basis 0.08591 ( 0.6136% 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 9.98734 ( 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( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6027 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( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6027 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 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( 0.46%)d99.99( 99.54%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 18. (0.00654) RY*( 1) N 2 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 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( 0.46%)d99.99( 99.54%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 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( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.79%)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( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 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 -1.24077 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46243 3. BD ( 3) N 1 - N 2 2.00000 -0.46243 4. CR ( 1) N 1 1.99975 -14.23117 18(v) 5. CR ( 1) N 2 1.99975 -14.23117 8(v) 6. LP ( 1) N 1 1.99367 -0.63885 18(v) 7. LP ( 1) N 2 1.99367 -0.63885 8(v) 8. RY*( 1) N 1 0.00654 0.73207 9. RY*( 2) N 1 0.00004 1.44184 10. RY*( 3) N 1 0.00000 0.67426 11. RY*( 4) N 1 0.00000 0.67426 12. RY*( 5) N 1 0.00000 3.33420 13. RY*( 6) N 1 0.00000 1.69448 14. RY*( 7) N 1 0.00000 2.05061 15. RY*( 8) N 1 0.00000 2.05061 16. RY*( 9) N 1 0.00000 1.69448 17. RY*( 10) N 1 0.00000 1.91902 18. RY*( 1) N 2 0.00654 0.73207 19. RY*( 2) N 2 0.00004 1.44184 20. RY*( 3) N 2 0.00000 0.67426 21. RY*( 4) N 2 0.00000 0.67426 22. RY*( 5) N 2 0.00000 3.33420 23. RY*( 6) N 2 0.00000 1.69448 24. RY*( 7) N 2 0.00000 2.05061 25. RY*( 8) N 2 0.00000 2.05061 26. RY*( 9) N 2 0.00000 1.69448 27. RY*( 10) N 2 0.00000 1.91902 28. BD*( 1) N 1 - N 2 0.00000 0.89861 29. BD*( 2) N 1 - N 2 0.00000 0.02508 30. BD*( 3) N 1 - N 2 0.00000 0.02508 ------------------------------- 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 --- -21.3270 -21.3270 0.0016 0.0016 0.0017 2458.0972 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 -- 2458.0972 Red. masses -- 14.0031 Frc consts -- 49.8507 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 30.55190 30.55190 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83497 Rotational constant (GHZ): 59.071321 Zero-point vibrational energy 14702.7 (Joules/Mol) 3.51403 (Kcal/Mol) Vibrational temperatures: 3536.65 (Kelvin) Zero-point correction= 0.005600 (Hartree/Particle) Thermal correction to Energy= 0.007961 Thermal correction to Enthalpy= 0.008905 Thermal correction to Gibbs Free Energy= -0.012850 Sum of electronic and zero-point Energies= -109.518529 Sum of electronic and thermal Energies= -109.516168 Sum of electronic and thermal Enthalpies= -109.515224 Sum of electronic and thermal Free Energies= -109.536978 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.995 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.861 Vibrational 3.514 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.813576D+06 5.910398 13.609195 Total V=0 0.306333D+09 8.486194 19.540184 Vib (Bot) 0.265587D-02 -2.575793 -5.930983 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 0.525843D+02 1.720856 3.962417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000263116 2 7 0.000000000 0.000000000 0.000263116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263116 RMS 0.000151910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263116 RMS 0.000263116 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 1.60097 ITU= 0 Eigenvalues --- 1.60097 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.03D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08892 0.00026 0.00000 0.00016 0.00016 2.08909 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000263 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.162123D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RB3LYP|6-31G(d,p)|N2|BY1517|19-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||N2 Optimization||0,1|N,0.,0.,-0.5527052219|N,0.,0.,0.552705 2219||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=0.000e +000|RMSF=1.519e-004|ZeroPoint=0.0056|Thermal=0.0079605|Dipole=0.,0.,0 .|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Po lar=6.1377837,0.,6.1377837,0.,0.,13.3321075|PG=D*H [C*(N1.N1)]|NImag=0 ||-0.00012052,0.,-0.00012052,0.,0.,1.60096901,0.00012052,0.,0.,-0.0001 2052,0.,0.00012052,0.,0.,-0.00012052,0.,0.,-1.60096901,0.,0.,1.6009690 1||0.,0.,0.00026312,0.,0.,-0.00026312|||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 12:14:28 2018.