Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2996. 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 06-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nj916 nitrogen gas optimisat ion.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------------------- Optimising Nitrogen gas molecule -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 1.23994 N 0. 0. -1.23994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4799 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.239938 2 7 0 0.000000 0.000000 -1.239938 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.239938 2 7 0 0.000000 0.000000 -1.239938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7371855 11.7371855 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 10.4560413261 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= 1.05D-01 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) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (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=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -108.956176553 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0137 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.52193 -14.52189 -0.77047 -0.73718 -0.32069 Alpha occ. eigenvalues -- -0.29313 -0.29313 Alpha virt. eigenvalues -- -0.23115 -0.23115 -0.19001 0.58399 0.60076 Alpha virt. eigenvalues -- 0.60076 0.63343 0.66455 0.70085 0.70085 Alpha virt. eigenvalues -- 0.96090 1.63843 1.66472 1.66472 1.67342 Alpha virt. eigenvalues -- 1.67342 1.67650 1.67651 1.69630 1.69630 Alpha virt. eigenvalues -- 1.85505 3.18967 3.27862 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.52193 -14.52189 -0.77047 -0.73718 -0.32069 1 1 N 1S 0.70221 0.70220 -0.16168 -0.16707 -0.01473 2 2S 0.02358 0.02351 0.37499 0.39030 0.04186 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 -0.00017 -0.00015 -0.01752 0.01874 0.45082 6 3S 0.00186 0.00204 0.38780 0.40744 0.04011 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 0.00008 -0.00005 -0.00816 0.00813 0.31007 10 4XX -0.00542 -0.00546 -0.00632 -0.00634 0.00252 11 4YY -0.00542 -0.00546 -0.00632 -0.00634 0.00252 12 4ZZ -0.00545 -0.00542 -0.00498 -0.00813 -0.00489 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70221 -0.70220 -0.16168 0.16707 -0.01473 17 2S 0.02358 -0.02351 0.37499 -0.39030 0.04186 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 0.00017 -0.00015 0.01752 0.01874 -0.45082 21 3S 0.00186 -0.00204 0.38780 -0.40744 0.04011 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 -0.00008 -0.00005 0.00816 0.00813 -0.31007 25 4XX -0.00542 0.00546 -0.00632 0.00634 0.00252 26 4YY -0.00542 0.00546 -0.00632 0.00634 0.00252 27 4ZZ -0.00545 0.00542 -0.00498 0.00813 -0.00489 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 -- -0.29313 -0.29313 -0.23115 -0.23115 -0.19001 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.01739 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05783 3 2PX 0.00000 0.46384 0.00000 0.48526 0.00000 4 2PY 0.46384 0.00000 0.48526 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50946 6 3S 0.00000 0.00000 0.00000 0.00000 -0.03392 7 3PX 0.00000 0.33197 0.00000 0.33360 0.00000 8 3PY 0.33197 0.00000 0.33360 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.35772 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00435 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00435 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00365 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00345 0.00000 0.00287 0.00000 15 4YZ -0.00345 0.00000 0.00287 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01739 17 2S 0.00000 0.00000 0.00000 0.00000 0.05783 18 2PX 0.00000 0.46384 0.00000 -0.48526 0.00000 19 2PY 0.46384 0.00000 -0.48526 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.50946 21 3S 0.00000 0.00000 0.00000 0.00000 0.03392 22 3PX 0.00000 0.33197 0.00000 -0.33360 0.00000 23 3PY 0.33197 0.00000 -0.33360 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.35772 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00435 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00435 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00365 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00345 0.00000 0.00287 0.00000 30 4YZ 0.00345 0.00000 0.00287 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- 0.58399 0.60076 0.60076 0.63343 0.66455 1 1 N 1S 0.02372 0.00000 0.00000 0.01346 0.00546 2 2S -0.78545 0.00000 0.00000 -0.61461 0.34690 3 2PX 0.00000 0.00000 -0.67663 0.00000 0.00000 4 2PY 0.00000 -0.67663 0.00000 0.00000 0.00000 5 2PZ 0.27519 0.00000 0.00000 -0.47679 0.63445 6 3S 1.02826 0.00000 0.00000 0.83404 -0.59201 7 3PX 0.00000 0.00000 0.70873 0.00000 0.00000 8 3PY 0.00000 0.70873 0.00000 0.00000 0.00000 9 3PZ -0.17873 0.00000 0.00000 0.58494 -0.63021 10 4XX -0.16279 0.00000 0.00000 -0.12470 0.07793 11 4YY -0.16279 0.00000 0.00000 -0.12470 0.07793 12 4ZZ -0.11836 0.00000 0.00000 -0.11184 0.10001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01850 0.00000 0.00000 15 4YZ 0.00000 -0.01850 0.00000 0.00000 0.00000 16 2 N 1S 0.02372 0.00000 0.00000 -0.01346 0.00546 17 2S -0.78545 0.00000 0.00000 0.61461 0.34690 18 2PX 0.00000 0.00000 -0.67663 0.00000 0.00000 19 2PY 0.00000 -0.67663 0.00000 0.00000 0.00000 20 2PZ -0.27519 0.00000 0.00000 -0.47679 -0.63445 21 3S 1.02826 0.00000 0.00000 -0.83404 -0.59201 22 3PX 0.00000 0.00000 0.70873 0.00000 0.00000 23 3PY 0.00000 0.70873 0.00000 0.00000 0.00000 24 3PZ 0.17873 0.00000 0.00000 0.58494 0.63021 25 4XX -0.16279 0.00000 0.00000 0.12470 0.07793 26 4YY -0.16279 0.00000 0.00000 0.12470 0.07793 27 4ZZ -0.11836 0.00000 0.00000 0.11184 0.10001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01850 0.00000 0.00000 30 4YZ 0.00000 0.01850 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.70085 0.70085 0.96090 1.63843 1.66472 1 1 N 1S 0.00000 0.00000 -0.01581 -0.00344 0.00000 2 2S 0.00000 0.00000 -0.71921 0.06646 0.00000 3 2PX 0.00000 -0.67979 0.00000 0.00000 -0.02715 4 2PY -0.67979 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.47841 -0.04952 0.00000 6 3S 0.00000 0.00000 1.22699 -0.06305 0.00000 7 3PX 0.00000 0.81242 0.00000 0.00000 0.04288 8 3PY 0.81242 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.86572 0.07379 0.00000 10 4XX 0.00000 0.00000 -0.06587 -0.35356 0.00000 11 4YY 0.00000 0.00000 -0.06587 -0.35356 0.00000 12 4ZZ 0.00000 0.00000 -0.29553 0.70296 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02722 0.00000 0.00000 0.70626 15 4YZ 0.02722 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.01581 -0.00344 0.00000 17 2S 0.00000 0.00000 0.71921 0.06646 0.00000 18 2PX 0.00000 0.67979 0.00000 0.00000 -0.02715 19 2PY 0.67979 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.47841 0.04952 0.00000 21 3S 0.00000 0.00000 -1.22699 -0.06305 0.00000 22 3PX 0.00000 -0.81242 0.00000 0.00000 0.04288 23 3PY -0.81242 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.86572 -0.07379 0.00000 25 4XX 0.00000 0.00000 0.06587 -0.35356 0.00000 26 4YY 0.00000 0.00000 0.06587 -0.35356 0.00000 27 4ZZ 0.00000 0.00000 0.29553 0.70296 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02722 0.00000 0.00000 -0.70626 30 4YZ 0.02722 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.66472 1.67342 1.67342 1.67650 1.67651 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 -0.02715 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 0.04288 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 0.61233 0.00000 0.61242 11 4YY 0.00000 0.00000 -0.61233 0.00000 -0.61242 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.70705 0.00000 0.70716 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.70626 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 -0.02715 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 0.04288 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 0.61233 0.00000 -0.61242 26 4YY 0.00000 0.00000 -0.61233 0.00000 0.61242 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.70705 0.00000 -0.70716 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.70626 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.69630 1.69630 1.85505 3.18967 3.27862 1 1 N 1S 0.00000 0.00000 0.01014 -0.27444 -0.29399 2 2S 0.00000 0.00000 -0.31456 1.08035 0.95839 3 2PX 0.00000 0.03834 0.00000 0.00000 0.00000 4 2PY 0.03834 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.17559 0.00985 0.07215 6 3S 0.00000 0.00000 0.36036 0.96186 1.31215 7 3PX 0.00000 -0.06132 0.00000 0.00000 0.00000 8 3PY -0.06132 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.37250 0.02410 -0.22485 10 4XX 0.00000 0.00000 -0.32986 -0.89945 -1.01054 11 4YY 0.00000 0.00000 -0.32986 -0.89945 -1.01054 12 4ZZ 0.00000 0.00000 0.72056 -0.93955 -0.86320 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.70785 0.00000 0.00000 0.00000 15 4YZ 0.70785 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.01014 -0.27444 0.29399 17 2S 0.00000 0.00000 0.31456 1.08035 -0.95839 18 2PX 0.00000 -0.03834 0.00000 0.00000 0.00000 19 2PY -0.03834 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.17559 -0.00985 0.07215 21 3S 0.00000 0.00000 -0.36036 0.96186 -1.31215 22 3PX 0.00000 0.06132 0.00000 0.00000 0.00000 23 3PY 0.06132 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.37250 -0.02410 -0.22485 25 4XX 0.00000 0.00000 0.32986 -0.89945 1.01054 26 4YY 0.00000 0.00000 0.32986 -0.89945 1.01054 27 4ZZ 0.00000 0.00000 -0.72056 -0.93955 0.86320 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.70785 0.00000 0.00000 0.00000 30 4YZ 0.70785 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08091 2 2S -0.18677 0.59163 3 2PX 0.00000 0.00000 0.43029 4 2PY 0.00000 0.00000 0.00000 0.43029 5 2PZ -0.01432 0.03922 0.00000 0.00000 0.40780 6 3S -0.25724 0.61243 0.00000 0.00000 0.03785 7 3PX 0.00000 0.00000 0.30796 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30796 0.00000 9 3PZ -0.00917 0.02619 0.00000 0.00000 0.28017 10 4XX -0.01120 -0.00999 0.00000 0.00000 0.00226 11 4YY -0.01120 -0.00999 0.00000 0.00000 0.00226 12 4ZZ -0.01080 -0.01100 0.00000 0.00000 -0.00454 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00320 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00320 0.00000 16 2 N 1S -0.00309 0.00801 0.00000 0.00000 -0.00139 17 2S 0.00801 -0.01992 0.00000 0.00000 0.00997 18 2PX 0.00000 0.00000 0.43029 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.43029 0.00000 20 2PZ 0.00139 -0.00997 0.00000 0.00000 -0.40639 21 3S 0.00930 -0.02385 0.00000 0.00000 0.00730 22 3PX 0.00000 0.00000 0.30796 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.30796 0.00000 24 3PZ 0.00361 -0.01350 0.00000 0.00000 -0.27956 25 4XX -0.00009 0.00042 0.00000 0.00000 0.00273 26 4YY -0.00009 0.00042 0.00000 0.00000 0.00273 27 4ZZ -0.00101 0.00221 0.00000 0.00000 -0.00393 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00320 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00320 0.00000 6 7 8 9 10 6 3S 0.63602 7 3PX 0.00000 0.22041 8 3PY 0.00000 0.00000 0.22041 9 3PZ 0.02517 0.00000 0.00000 0.19256 10 4XX -0.00991 0.00000 0.00000 0.00156 0.00029 11 4YY -0.00991 0.00000 0.00000 0.00156 0.00029 12 4ZZ -0.01092 0.00000 0.00000 -0.00309 0.00026 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00229 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00229 0.00000 0.00000 16 2 N 1S 0.00930 0.00000 0.00000 -0.00361 -0.00009 17 2S -0.02385 0.00000 0.00000 0.01350 0.00042 18 2PX 0.00000 0.30796 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.30796 0.00000 0.00000 20 2PZ -0.00730 0.00000 0.00000 -0.27956 -0.00273 21 3S -0.02802 0.00000 0.00000 0.01192 0.00046 22 3PX 0.00000 0.22041 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.22041 0.00000 0.00000 24 3PZ -0.01192 0.00000 0.00000 -0.19229 -0.00177 25 4XX 0.00046 0.00000 0.00000 0.00177 0.00001 26 4YY 0.00046 0.00000 0.00000 0.00177 0.00001 27 4ZZ 0.00238 0.00000 0.00000 -0.00282 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00229 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00229 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00029 12 4ZZ 0.00026 0.00035 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00002 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 16 2 N 1S -0.00009 -0.00101 0.00000 0.00000 0.00000 17 2S 0.00042 0.00221 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00320 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00320 20 2PZ -0.00273 0.00393 0.00000 0.00000 0.00000 21 3S 0.00046 0.00238 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00229 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00229 24 3PZ -0.00177 0.00282 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00006 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 -0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 16 17 18 19 20 16 2 N 1S 2.08091 17 2S -0.18677 0.59163 18 2PX 0.00000 0.00000 0.43029 19 2PY 0.00000 0.00000 0.00000 0.43029 20 2PZ 0.01432 -0.03922 0.00000 0.00000 0.40780 21 3S -0.25724 0.61243 0.00000 0.00000 -0.03785 22 3PX 0.00000 0.00000 0.30796 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.30796 0.00000 24 3PZ 0.00917 -0.02619 0.00000 0.00000 0.28017 25 4XX -0.01120 -0.00999 0.00000 0.00000 -0.00226 26 4YY -0.01120 -0.00999 0.00000 0.00000 -0.00226 27 4ZZ -0.01080 -0.01100 0.00000 0.00000 0.00454 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00320 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00320 0.00000 21 22 23 24 25 21 3S 0.63602 22 3PX 0.00000 0.22041 23 3PY 0.00000 0.00000 0.22041 24 3PZ -0.02517 0.00000 0.00000 0.19256 25 4XX -0.00991 0.00000 0.00000 -0.00156 0.00029 26 4YY -0.00991 0.00000 0.00000 -0.00156 0.00029 27 4ZZ -0.01092 0.00000 0.00000 0.00309 0.00026 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00229 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00229 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00029 27 4ZZ 0.00026 0.00035 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08091 2 2S -0.04150 0.59163 3 2PX 0.00000 0.00000 0.43029 4 2PY 0.00000 0.00000 0.00000 0.43029 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40780 6 3S -0.04421 0.47494 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15992 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15992 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14549 10 4XX -0.00056 -0.00635 0.00000 0.00000 0.00000 11 4YY -0.00056 -0.00635 0.00000 0.00000 0.00000 12 4ZZ -0.00054 -0.00700 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 -0.00001 0.00000 0.00000 -0.00001 18 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00005 0.00000 20 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00075 21 3S 0.00002 -0.00050 0.00000 0.00000 -0.00020 22 3PX 0.00000 0.00000 0.00389 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00389 0.00000 24 3PZ 0.00003 -0.00096 0.00000 0.00000 0.02258 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 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 6 3S 0.63602 7 3PX 0.00000 0.22041 8 3PY 0.00000 0.00000 0.22041 9 3PZ 0.00000 0.00000 0.00000 0.19256 10 4XX -0.00664 0.00000 0.00000 0.00000 0.00029 11 4YY -0.00664 0.00000 0.00000 0.00000 0.00010 12 4ZZ -0.00732 0.00000 0.00000 0.00000 0.00009 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 0.00002 0.00000 0.00000 0.00003 0.00000 17 2S -0.00050 0.00000 0.00000 -0.00096 0.00000 18 2PX 0.00000 0.00389 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00389 0.00000 0.00000 20 2PZ -0.00020 0.00000 0.00000 0.02258 0.00000 21 3S -0.00273 0.00000 0.00000 -0.00251 0.00001 22 3PX 0.00000 0.02148 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02148 0.00000 0.00000 24 3PZ -0.00251 0.00000 0.00000 0.06853 -0.00010 25 4XX 0.00001 0.00000 0.00000 -0.00010 0.00000 26 4YY 0.00001 0.00000 0.00000 -0.00010 0.00000 27 4ZZ 0.00012 0.00000 0.00000 0.00039 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00006 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00029 12 4ZZ 0.00009 0.00035 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00002 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 21 3S 0.00001 0.00012 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00006 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00006 24 3PZ -0.00010 0.00039 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 N 1S 2.08091 17 2S -0.04150 0.59163 18 2PX 0.00000 0.00000 0.43029 19 2PY 0.00000 0.00000 0.00000 0.43029 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40780 21 3S -0.04421 0.47494 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15992 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15992 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14549 25 4XX -0.00056 -0.00635 0.00000 0.00000 0.00000 26 4YY -0.00056 -0.00635 0.00000 0.00000 0.00000 27 4ZZ -0.00054 -0.00700 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 0.63602 22 3PX 0.00000 0.22041 23 3PY 0.00000 0.00000 0.22041 24 3PZ 0.00000 0.00000 0.00000 0.19256 25 4XX -0.00664 0.00000 0.00000 0.00000 0.00029 26 4YY -0.00664 0.00000 0.00000 0.00000 0.00010 27 4ZZ -0.00732 0.00000 0.00000 0.00000 0.00009 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 0.00029 27 4ZZ 0.00009 0.00035 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: 1 1 1 N 1S 1.99356 2 2S 1.00389 3 2PX 0.59415 4 2PY 0.59415 5 2PZ 0.57642 6 3S 1.04036 7 3PX 0.40576 8 3PY 0.40576 9 3PZ 0.42591 10 4XX -0.01318 11 4YY -0.01318 12 4ZZ -0.01381 13 4XY 0.00000 14 4XZ 0.00009 15 4YZ 0.00009 16 2 N 1S 1.99356 17 2S 1.00389 18 2PX 0.59415 19 2PY 0.59415 20 2PZ 0.57642 21 3S 1.04036 22 3PX 0.40576 23 3PY 0.40576 24 3PZ 0.42591 25 4XX -0.01318 26 4YY -0.01318 27 4ZZ -0.01381 28 4XY 0.00000 29 4XZ 0.00009 30 4YZ 0.00009 Condensed to atoms (all electrons): 1 2 1 N 6.836995 0.163005 2 N 0.163005 6.836995 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): = 101.1138 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= -11.2234 YY= -11.2234 ZZ= -10.1692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3514 YY= -0.3514 ZZ= 0.7028 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= -9.6934 YYYY= -9.6934 ZZZZ= -108.3512 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2311 XXZZ= -19.8378 YYZZ= -19.8378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.045604132605D+01 E-N=-2.756829761600D+02 KE= 1.074801743030D+02 Symmetry AG KE= 5.174179978906D+01 Symmetry B1G KE= 4.282825314305D-37 Symmetry B2G KE=-1.041891761065D-33 Symmetry B3G KE=-1.708001842708D-33 Symmetry AU KE= 1.256320989895D-36 Symmetry B1U KE= 4.880123947714D+01 Symmetry B2U KE= 3.468567518382D+00 Symmetry B3U KE= 3.468567518382D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.521926 21.978692 2 (SGU)--O -14.521891 21.978607 3 (SGG)--O -0.770468 2.228704 4 (SGU)--O -0.737182 2.422013 5 (SGG)--O -0.320690 1.663504 6 (PIU)--O -0.293129 1.734284 7 (PIU)--O -0.293129 1.734284 8 (PIG)--V -0.231152 1.882170 9 (PIG)--V -0.231152 1.882170 10 (SGU)--V -0.190012 2.097991 11 (SGG)--V 0.583993 2.038009 12 (PIU)--V 0.600756 2.567797 13 (PIU)--V 0.600756 2.567797 14 (SGU)--V 0.633432 2.192143 15 (SGG)--V 0.664552 2.533481 16 (PIG)--V 0.700852 2.607067 17 (PIG)--V 0.700852 2.607067 18 (SGU)--V 0.960899 2.343138 19 (SGG)--V 1.638434 2.765359 20 (PIU)--V 1.664718 2.789294 21 (PIU)--V 1.664718 2.789294 22 (DLTG)--V 1.673421 2.798924 23 (DLTG)--V 1.673423 2.798924 24 (DLTU)--V 1.676504 2.801076 25 (DLTU)--V 1.676506 2.801076 26 (PIG)--V 1.696296 2.823509 27 (PIG)--V 1.696296 2.823509 28 (SGU)--V 1.855055 3.103811 29 (SGG)--V 3.189669 8.553386 30 (SGU)--V 3.278620 8.772878 Total kinetic energy from orbitals= 1.074801743030D+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: Optimising Nitrogen gas molecule Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 2.00000 -14.51347 2 N 1 S Val( 2S) 1.99530 -0.75998 3 N 1 S Ryd( 3S) 0.00001 0.86833 4 N 1 S Ryd( 4S) 0.00000 3.10781 5 N 1 px Val( 2p) 0.99997 -0.26209 6 N 1 px Ryd( 3p) 0.00001 0.65189 7 N 1 py Val( 2p) 0.99997 -0.26209 8 N 1 py Ryd( 3p) 0.00001 0.65189 9 N 1 pz Val( 2p) 1.00460 -0.25740 10 N 1 pz Ryd( 3p) 0.00004 0.70378 11 N 1 dxy Ryd( 3d) 0.00000 1.67496 12 N 1 dxz Ryd( 3d) 0.00002 1.67937 13 N 1 dyz Ryd( 3d) 0.00002 1.67937 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67496 15 N 1 dz2 Ryd( 3d) 0.00005 1.72217 16 N 2 S Cor( 1S) 2.00000 -14.51347 17 N 2 S Val( 2S) 1.99530 -0.75998 18 N 2 S Ryd( 3S) 0.00001 0.86833 19 N 2 S Ryd( 4S) 0.00000 3.10781 20 N 2 px Val( 2p) 0.99997 -0.26209 21 N 2 px Ryd( 3p) 0.00001 0.65189 22 N 2 py Val( 2p) 0.99997 -0.26209 23 N 2 py Ryd( 3p) 0.00001 0.65189 24 N 2 pz Val( 2p) 1.00460 -0.25740 25 N 2 pz Ryd( 3p) 0.00004 0.70378 26 N 2 dxy Ryd( 3d) 0.00000 1.67496 27 N 2 dxz Ryd( 3d) 0.00002 1.67937 28 N 2 dyz Ryd( 3d) 0.00002 1.67937 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67496 30 N 2 dz2 Ryd( 3d) 0.00005 1.72217 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 2.00000 4.99983 0.00017 7.00000 N 2 0.00000 2.00000 4.99983 0.00017 7.00000 ======================================================================= * Total * 0.00000 4.00000 9.99966 0.00034 14.00000 Natural Population -------------------------------------------------------- Core 4.00000 (100.0000% of 4) Valence 9.99966 ( 99.9966% of 10) Natural Minimal Basis 13.99966 ( 99.9976% of 14) Natural Rydberg Basis 0.00034 ( 0.0024% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 2.00)2p( 3.00) N 2 [core]2S( 2.00)2p( 3.00) 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 13.99999 0.00001 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 9.99999 (100.000% of 10) ================== ============================ Total Lewis 13.99999 (100.000% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00001 ( 0.000% of 14) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.47%)p99.99( 99.53%)d 0.01( 0.01%) 0.0000 0.0685 0.0018 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9976 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0071 ( 50.00%) 0.7071* N 2 s( 0.47%)p99.99( 99.53%)d 0.01( 0.01%) 0.0000 0.0685 0.0018 -0.0003 0.0000 0.0000 0.0000 0.0000 0.9976 0.0065 0.0000 0.0000 0.0000 0.0000 0.0071 4. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) LP ( 1) N 1 s( 99.53%)p 0.00( 0.47%)d 0.00( 0.00%) 0.0000 0.9977 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0685 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 7. (2.00000) LP ( 1) N 2 s( 99.53%)p 0.00( 0.47%)d 0.00( 0.00%) 0.0000 0.9977 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0685 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 8. (0.00000) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%) 9. (0.00000) RY*( 2) N 1 s(100.00%)p 0.00( 0.00%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 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 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 18. (0.00000) RY*( 1) N 2 s(100.00%)p 0.00( 0.00%) 19. (0.00000) RY*( 2) N 2 s(100.00%)p 0.00( 0.00%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%) 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 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.47%)p99.99( 99.53%)d 0.01( 0.01%) ( 50.00%) -0.7071* N 2 s( 0.47%)p99.99( 99.53%)d 0.01( 0.01%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) 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 -0.29313 2. BD ( 2) N 1 - N 2 2.00000 -0.29313 3. BD ( 3) N 1 - N 2 2.00000 -0.32886 4. CR ( 1) N 1 2.00000 -14.51347 5. CR ( 1) N 2 2.00000 -14.51347 6. LP ( 1) N 1 2.00000 -0.75817 7. LP ( 1) N 2 2.00000 -0.75817 8. RY*( 1) N 1 0.00000 0.86832 9. RY*( 2) N 1 0.00000 3.10781 10. RY*( 3) N 1 0.00000 0.65188 11. RY*( 4) N 1 0.00000 0.65188 12. RY*( 5) N 1 0.00000 0.70372 13. RY*( 6) N 1 0.00000 1.67496 14. RY*( 7) N 1 0.00000 1.67933 15. RY*( 8) N 1 0.00000 1.67933 16. RY*( 9) N 1 0.00000 1.67496 17. RY*( 10) N 1 0.00000 1.72207 18. RY*( 1) N 2 0.00000 0.86832 19. RY*( 2) N 2 0.00000 3.10781 20. RY*( 3) N 2 0.00000 0.65188 21. RY*( 4) N 2 0.00000 0.65188 22. RY*( 5) N 2 0.00000 0.70372 23. RY*( 6) N 2 0.00000 1.67496 24. RY*( 7) N 2 0.00000 1.67933 25. RY*( 8) N 2 0.00000 1.67933 26. RY*( 9) N 2 0.00000 1.67496 27. RY*( 10) N 2 0.00000 1.72207 28. BD*( 1) N 1 - N 2 0.00000 -0.23096 29. BD*( 2) N 1 - N 2 0.00000 -0.23096 30. BD*( 3) N 1 - N 2 0.00000 -0.18918 ------------------------------- Total Lewis 13.99999 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- 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 -0.103841451 2 7 0.000000000 0.000000000 0.103841451 ------------------------------------------------------------------- Cartesian Forces: Max 0.103841451 RMS 0.059952890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103841451 RMS 0.103841451 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 0.03713 ITU= 0 Eigenvalues --- 0.03713 RFO step: Lambda=-8.69246583D-02 EMin= 3.71258374D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 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 4.68629 -0.10384 0.00000 -0.30000 -0.30000 4.38629 Item Value Threshold Converged? Maximum Force 0.103841 0.000450 NO RMS Force 0.103841 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-2.948177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.160561 2 7 0 0.000000 0.000000 -1.160561 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.160561 2 7 0 0.000000 0.000000 -1.160561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 13.3976200 13.3976200 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 11.1711822000 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 9.48D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nj916 nitrogen gas optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -108.990795975 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0145 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 -0.127800060 2 7 0.000000000 0.000000000 0.127800060 ------------------------------------------------------------------- Cartesian Forces: Max 0.127800060 RMS 0.073785399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.127800060 RMS 0.127800060 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= -3.46D-02 DEPred=-2.95D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.07986 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07986 RFO step: Lambda=-1.73824038D-01 EMin=-7.98620308D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38629 -0.12780 0.00000 -0.50454 -0.50454 3.88175 Item Value Threshold Converged? Maximum Force 0.127800 0.000450 NO RMS Force 0.127800 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-7.464474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.027066 2 7 0 0.000000 0.000000 -1.027066 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.027066 2 7 0 0.000000 0.000000 -1.027066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 17.1067236 17.1067236 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 12.6231785769 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.25D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nj916 nitrogen gas optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.067952048 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0158 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 -0.180952574 2 7 0.000000000 0.000000000 0.180952574 ------------------------------------------------------------------- Cartesian Forces: Max 0.180952574 RMS 0.104473018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.180952574 RMS 0.180952574 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= -7.72D-02 DEPred=-7.46D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 1.03D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.10535 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.10535 RFO step: Lambda=-2.41137802D-01 EMin=-1.05348913D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.60D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88175 -0.18095 0.00000 -0.84853 -0.84853 3.03322 Item Value Threshold Converged? Maximum Force 0.180953 0.000450 NO RMS Force 0.180953 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-1.914690D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.802555 2 7 0 0.000000 0.000000 -0.802555 --------------------------------------------------------------------- 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 0.802555 2 7 0 0.000000 0.000000 -0.802555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 28.0164898 28.0164898 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 16.1544496968 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= 3.16D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nj916 nitrogen gas optimisation.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=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.270941953 A.U. after 10 cycles NFock= 10 Conv=0.10D-08 -V/T= 2.0174 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.299883180 2 7 0.000000000 0.000000000 0.299883180 ------------------------------------------------------------------- Cartesian Forces: Max 0.299883180 RMS 0.173137635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.299883180 RMS 0.299883180 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.03D-01 DEPred=-1.91D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 1.06D+00 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 -0.14016 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.14016 RFO step: Lambda=-3.78043520D-01 EMin=-1.40161063D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.06D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03322 -0.29988 0.00000 -1.00000 -1.00000 2.03322 Item Value Threshold Converged? Maximum Force 0.299883 0.000450 NO RMS Force 0.299883 0.000300 NO Maximum Displacement 0.500000 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-3.699637D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.537967 2 7 0 0.000000 0.000000 -0.537967 --------------------------------------------------------------------- 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 0.537967 2 7 0 0.000000 0.000000 -0.537967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 62.3523458 62.3523458 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0997038514 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= 5.57D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nj916 nitrogen gas optimisation.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=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.521447670 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0080 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 0.099418821 2 7 0.000000000 0.000000000 -0.099418821 ------------------------------------------------------------------- Cartesian Forces: Max 0.099418821 RMS 0.057399483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.099418821 RMS 0.099418821 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= -2.51D-01 DEPred=-3.70D-01 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0000D+00 Trust test= 6.77D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R1 0.39930 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.39930 RFO step: Lambda= 0.00000000D+00 EMin= 3.99302001D-01 Quartic linear search produced a step of -0.08096. Iteration 1 RMS(Cart)= 0.05724999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 0.09942 0.08096 0.00000 0.08096 2.11418 Item Value Threshold Converged? Maximum Force 0.099419 0.000450 NO RMS Force 0.099419 0.000300 NO Maximum Displacement 0.040482 0.001800 NO RMS Displacement 0.057250 0.001200 NO Predicted change in Energy=-6.740580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.559389 2 7 0 0.000000 0.000000 -0.559389 --------------------------------------------------------------------- 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 0.559389 2 7 0 0.000000 0.000000 -0.559389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.6681606 57.6681606 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 23.1767937911 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= 6.71D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nj916 nitrogen gas optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.523640501 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0104 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 -0.038291445 2 7 0.000000000 0.000000000 0.038291445 ------------------------------------------------------------------- Cartesian Forces: Max 0.038291445 RMS 0.022107576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038291445 RMS 0.038291445 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.19D-03 DEPred=-6.74D-03 R= 3.25D-01 Trust test= 3.25D-01 RLast= 8.10D-02 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R1 1.70089 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 1.70089 RFO step: Lambda= 0.00000000D+00 EMin= 1.70088880D+00 Quartic linear search produced a step of -0.31019. Iteration 1 RMS(Cart)= 0.01775809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.69D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11418 -0.03829 -0.02511 0.00000 -0.02511 2.08907 Item Value Threshold Converged? Maximum Force 0.038291 0.000450 NO RMS Force 0.038291 0.000300 NO Maximum Displacement 0.012557 0.001800 NO RMS Displacement 0.017758 0.001200 NO Predicted change in Energy=-4.252662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552744 2 7 0 0.000000 0.000000 -0.552744 --------------------------------------------------------------------- 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 0.552744 2 7 0 0.000000 0.000000 -0.552744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0630090 59.0630090 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 23.4554133956 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: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nj916 nitrogen gas optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128675 A.U. after 6 cycles NFock= 6 Conv=0.46D-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 0.000027873 2 7 0.000000000 0.000000000 -0.000027873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027873 RMS 0.000016093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027873 RMS 0.000027873 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -4.88D-04 DEPred=-4.25D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 4.0363D+00 7.5341D-02 Trust test= 1.15D+00 RLast= 2.51D-02 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R1 1.52583 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.52583 RFO step: Lambda= 0.00000000D+00 EMin= 1.52583113D+00 Quartic linear search produced a step of -0.00069. Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08907 0.00003 0.00002 0.00000 0.00002 2.08909 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-2.540453D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552744 2 7 0 0.000000 0.000000 -0.552744 --------------------------------------------------------------------- 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 0.552744 2 7 0 0.000000 0.000000 -0.552744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0630090 59.0630090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42688 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41367 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75116 0.75116 0.78522 Alpha virt. eigenvalues -- 1.23892 1.44991 1.44991 1.54801 1.54801 Alpha virt. eigenvalues -- 1.93902 1.93902 2.40435 2.59371 2.59371 Alpha virt. eigenvalues -- 2.81675 3.28940 3.58819 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19061 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19061 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05255 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05255 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16831 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03235 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 21 3S -0.04368 0.43436 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10971 23 3PY 0.00000 0.00000 0.10971 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88934 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 7 3PX 0.34576 8 3PY 0.34576 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88934 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 22 3PX 0.34576 23 3PY 0.34576 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450375 0.549625 2 N 0.549625 6.450375 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): = 38.8465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0062 YYYY= -8.0062 ZZZZ= -30.5667 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0686 YYZZ= -6.0686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345541339557D+01 E-N=-3.026351106335D+02 KE= 1.084741262475D+02 Symmetry AG KE= 5.302692250230D+01 Symmetry B1G KE= 1.382965796988D-34 Symmetry B2G KE= 2.385965101326D-32 Symmetry B3G KE= 2.125687921099D-32 Symmetry AU KE= 4.501536598356D-34 Symmetry B1U KE= 4.865763135806D+01 Symmetry B2U KE= 3.394786193588D+00 Symmetry B3U KE= 3.394786193588D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446762 21.954598 2 (SGU)--O -14.445115 21.970867 3 (SGG)--O -1.123841 2.539946 4 (SGU)--O -0.553420 2.357949 5 (PIU)--O -0.462403 1.697393 6 (PIU)--O -0.462403 1.697393 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024115 2.078638 9 (PIG)--V -0.024115 2.078638 10 (SGU)--V 0.413665 1.621548 11 (SGG)--V 0.591049 1.501993 12 (PIU)--V 0.605898 2.341434 13 (PIU)--V 0.605898 2.341434 14 (SGG)--V 0.640052 2.074476 15 (PIG)--V 0.751156 2.680784 16 (PIG)--V 0.751156 2.680784 17 (SGU)--V 0.785218 3.559760 18 (SGU)--V 1.238920 2.872924 19 (DLTG)--V 1.449908 2.592484 20 (DLTG)--V 1.449908 2.592484 21 (PIU)--V 1.548010 2.994413 22 (PIU)--V 1.548010 2.994413 23 (DLTU)--V 1.939020 3.095264 24 (DLTU)--V 1.939020 3.095264 25 (SGG)--V 2.404346 4.078063 26 (PIG)--V 2.593705 3.925302 27 (PIG)--V 2.593705 3.925302 28 (SGU)--V 2.816753 5.872897 29 (SGG)--V 3.289402 8.512671 30 (SGU)--V 3.588186 9.618894 Total kinetic energy from orbitals= 1.084741262475D+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: Optimising Nitrogen gas molecule Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23054 2 N 1 S Val( 2S) 1.62480 -0.66454 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34167 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62726 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05439 13 N 1 dyz Ryd( 3d) 0.00455 2.05439 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55320 16 N 2 S Cor( 1S) 1.99975 -14.23054 17 N 2 S Val( 2S) 1.62480 -0.66454 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62726 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05439 28 N 2 dyz Ryd( 3d) 0.00455 2.05439 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55320 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04295 7.00000 N 2 0.00000 1.99975 4.95730 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91460 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91460 ( 99.1460% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01315 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0623 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1540 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0623 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1540 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24063 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23123 18(v) 5. CR ( 1) N 2 1.99975 -14.23123 8(v) 6. LP ( 1) N 1 1.99367 -0.63886 18(v) 7. LP ( 1) N 2 1.99367 -0.63886 8(v) 8. RY*( 1) N 1 0.00653 0.73203 9. RY*( 2) N 1 0.00004 1.44193 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05055 15. RY*( 8) N 1 0.00000 2.05055 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91886 18. RY*( 1) N 2 0.00653 0.73203 19. RY*( 2) N 2 0.00004 1.44193 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05055 25. RY*( 8) N 2 0.00000 2.05055 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91886 28. BD*( 1) N 1 - N 2 0.00000 0.89838 29. BD*( 2) N 1 - N 2 0.00000 0.02503 30. BD*( 3) N 1 - N 2 0.00000 0.02503 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01315 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-124|FOpt|RB3LYP|6-31G(d,p)|N2|NJ916|06-Mar- 2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine||Optimising Nitrogen gas molecule||0,1|N,0.,0., 0.5527441104|N,0.,0.,-0.5527441104||Version=EM64W-G09RevD.01|State=1-S GG|HF=-109.5241287|RMSD=4.638e-009|RMSF=1.609e-005|Dipole=0.,0.,0.|Qua drupole=0.3861418,0.3861418,-0.7722837,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 13:39:18 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nj916 nitrogen gas optimisation.chk" -------------------------------- Optimising Nitrogen gas molecule -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5527441104 N,0,0.,0.,-0.5527441104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552744 2 7 0 0.000000 0.000000 -0.552744 --------------------------------------------------------------------- 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 0.552744 2 7 0 0.000000 0.000000 -0.552744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0630090 59.0630090 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 23.4554133956 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: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nj916 nitrogen gas optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128675 A.U. after 1 cycles NFock= 1 Conv=0.11D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 3.78D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42688 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41367 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75116 0.75116 0.78522 Alpha virt. eigenvalues -- 1.23892 1.44991 1.44991 1.54801 1.54801 Alpha virt. eigenvalues -- 1.93902 1.93902 2.40435 2.59371 2.59371 Alpha virt. eigenvalues -- 2.81675 3.28940 3.58819 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19061 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19061 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46240 -0.42688 -0.02412 -0.02412 0.41367 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09980 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12327 6 3S 0.00000 0.34075 0.00000 0.00000 3.85316 7 3PX 0.23422 0.00000 0.55956 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55956 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58363 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04683 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09980 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12327 21 3S 0.00000 0.34075 0.00000 0.00000 -3.85316 22 3PX 0.23422 0.00000 -0.55956 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55956 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58363 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04683 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75116 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45989 0.00000 0.00000 -0.73280 0.00000 3 2PX 0.00000 0.00000 0.63284 0.00000 -0.68548 4 2PY 0.00000 0.63284 0.00000 0.00000 0.00000 5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31150 0.00000 0.00000 1.03742 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 1.21683 8 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 9 3PZ 0.89043 0.00000 0.00000 0.38360 0.00000 10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15519 0.00000 0.00000 -0.17385 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08311 0.00000 -0.04694 15 4YZ 0.00000 -0.08311 0.00000 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45989 0.00000 0.00000 -0.73280 0.00000 18 2PX 0.00000 0.00000 0.63284 0.00000 0.68548 19 2PY 0.00000 0.63284 0.00000 0.00000 0.00000 20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000 21 3S -0.31150 0.00000 0.00000 1.03742 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 -1.21683 23 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 24 3PZ -0.89043 0.00000 0.00000 -0.38360 0.00000 25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15519 0.00000 0.00000 -0.17385 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08311 0.00000 -0.04694 30 4YZ 0.00000 0.08311 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75116 0.78522 1.23892 1.44991 1.44991 1 1 N 1S 0.00000 -0.06537 -0.02256 0.00000 0.00000 2 2S 0.00000 -0.24428 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000 6 3S 0.00000 1.24305 6.89727 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21683 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01550 -3.12459 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23159 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23159 0.00000 -0.56505 12 4ZZ 0.00000 -0.31293 0.01063 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04694 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000 17 2S 0.00000 0.24428 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000 21 3S 0.00000 -1.24305 -6.89727 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21683 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01550 -3.12459 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23159 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23159 0.00000 -0.56505 27 4ZZ 0.00000 0.31293 -0.01063 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04694 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54801 1.54801 1.93902 1.93902 2.40435 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.26230 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.26230 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33725 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52845 7 3PX -0.05546 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05546 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56338 10 4XX 0.00000 0.00000 0.00000 0.67401 0.66678 11 4YY 0.00000 0.00000 0.00000 -0.67401 0.66678 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77828 0.00000 0.00000 14 4XZ 0.59916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59916 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.26230 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.26230 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33725 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52845 22 3PX -0.05546 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05546 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56338 25 4XX 0.00000 0.00000 0.00000 -0.67401 0.66678 26 4YY 0.00000 0.00000 0.00000 0.67401 0.66678 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77828 0.00000 0.00000 29 4XZ -0.59916 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59916 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59371 2.59371 2.81675 3.28940 3.58819 1 1 N 1S 0.00000 0.00000 0.00113 -0.24612 -0.35228 2 2S 0.00000 0.00000 0.43802 1.27468 0.54795 3 2PX 0.00000 -0.23458 0.00000 0.00000 0.00000 4 2PY -0.23458 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08745 -0.13975 0.41627 6 3S 0.00000 0.00000 3.22498 0.81712 3.95515 7 3PX 0.00000 -0.48349 0.00000 0.00000 0.00000 8 3PY -0.48349 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72696 0.05302 -1.23984 10 4XX 0.00000 0.00000 -0.49823 -0.79685 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79685 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09208 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.10800 0.00000 0.00000 0.00000 15 4YZ 1.10800 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00113 -0.24612 0.35228 17 2S 0.00000 0.00000 -0.43802 1.27468 -0.54795 18 2PX 0.00000 0.23458 0.00000 0.00000 0.00000 19 2PY 0.23458 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08745 0.13975 0.41627 21 3S 0.00000 0.00000 -3.22498 0.81712 -3.95515 22 3PX 0.00000 0.48349 0.00000 0.00000 0.00000 23 3PY 0.48349 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72696 -0.05302 -1.23984 25 4XX 0.00000 0.00000 0.49823 -0.79685 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79685 1.08154 27 4ZZ 0.00000 0.00000 -1.34846 -1.09208 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.10800 0.00000 0.00000 0.00000 30 4YZ 1.10800 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47981 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ -0.05092 0.08420 0.00000 0.00000 0.61856 6 3S -0.25414 0.56010 0.00000 0.00000 0.45429 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08569 17 2S -0.01901 0.02859 0.00000 0.00000 -0.20256 18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000 20 2PZ -0.08569 0.20256 0.00000 0.00000 -0.43504 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ -0.00917 0.02284 0.00000 0.00000 -0.16693 25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00904 26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00904 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87711 7 3PX 0.00000 0.10971 8 3PY 0.00000 0.00000 0.10971 9 3PZ 0.18690 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04750 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00917 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00783 18 2PX 0.00000 0.21248 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21248 0.00000 0.00000 20 2PZ 0.00389 0.00000 0.00000 -0.16693 -0.00904 21 3S -0.26733 0.00000 0.00000 0.05342 -0.00209 22 3PX 0.00000 0.10971 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10971 0.00000 0.00000 24 3PZ -0.05342 0.00000 0.00000 -0.07010 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00783 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00904 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61856 21 3S -0.25414 0.56010 0.00000 0.00000 -0.45429 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10971 23 3PY 0.00000 0.00000 0.10971 24 3PZ -0.18690 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04750 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47981 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 6 3S -0.04368 0.43436 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05255 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05255 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01989 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87711 7 3PX 0.00000 0.10971 8 3PY 0.00000 0.00000 0.10971 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05255 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05255 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16831 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03235 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 21 3S -0.04368 0.43436 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10971 23 3PY 0.00000 0.00000 0.10971 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88934 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 7 3PX 0.34576 8 3PY 0.34576 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88934 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 22 3PX 0.34576 23 3PY 0.34576 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450375 0.549625 2 N 0.549625 6.450375 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): = 38.8465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0062 YYYY= -8.0062 ZZZZ= -30.5667 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0686 YYZZ= -6.0686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345541339557D+01 E-N=-3.026351106839D+02 KE= 1.084741262715D+02 Symmetry AG KE= 5.302692250962D+01 Symmetry B1G KE= 1.382965797295D-34 Symmetry B2G KE= 5.040047987179D-32 Symmetry B3G KE= 2.992398245623D-32 Symmetry AU KE= 4.501536619792D-34 Symmetry B1U KE= 4.865763136338D+01 Symmetry B2U KE= 3.394786199255D+00 Symmetry B3U KE= 3.394786199255D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446762 21.954598 2 (SGU)--O -14.445115 21.970867 3 (SGG)--O -1.123841 2.539946 4 (SGU)--O -0.553420 2.357949 5 (PIU)--O -0.462403 1.697393 6 (PIU)--O -0.462403 1.697393 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024115 2.078638 9 (PIG)--V -0.024115 2.078638 10 (SGU)--V 0.413665 1.621548 11 (SGG)--V 0.591049 1.501993 12 (PIU)--V 0.605898 2.341434 13 (PIU)--V 0.605898 2.341434 14 (SGG)--V 0.640052 2.074476 15 (PIG)--V 0.751156 2.680784 16 (PIG)--V 0.751156 2.680784 17 (SGU)--V 0.785218 3.559760 18 (SGU)--V 1.238920 2.872924 19 (DLTG)--V 1.449908 2.592484 20 (DLTG)--V 1.449908 2.592484 21 (PIU)--V 1.548010 2.994413 22 (PIU)--V 1.548010 2.994413 23 (DLTU)--V 1.939020 3.095264 24 (DLTU)--V 1.939020 3.095264 25 (SGG)--V 2.404346 4.078063 26 (PIG)--V 2.593705 3.925302 27 (PIG)--V 2.593705 3.925302 28 (SGU)--V 2.816753 5.872897 29 (SGG)--V 3.289402 8.512671 30 (SGU)--V 3.588186 9.618894 Total kinetic energy from orbitals= 1.084741262715D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.339 ******************************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: Optimising Nitrogen gas molecule Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23054 2 N 1 S Val( 2S) 1.62480 -0.66454 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34167 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62726 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05439 13 N 1 dyz Ryd( 3d) 0.00455 2.05439 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55320 16 N 2 S Cor( 1S) 1.99975 -14.23054 17 N 2 S Val( 2S) 1.62480 -0.66454 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62726 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05439 28 N 2 dyz Ryd( 3d) 0.00455 2.05439 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55320 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04295 7.00000 N 2 0.00000 1.99975 4.95730 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91460 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91460 ( 99.1460% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01315 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0623 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1540 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0623 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1540 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24063 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23123 18(v) 5. CR ( 1) N 2 1.99975 -14.23123 8(v) 6. LP ( 1) N 1 1.99367 -0.63886 18(v) 7. LP ( 1) N 2 1.99367 -0.63886 8(v) 8. RY*( 1) N 1 0.00653 0.73203 9. RY*( 2) N 1 0.00004 1.44193 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05055 15. RY*( 8) N 1 0.00000 2.05055 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91886 18. RY*( 1) N 2 0.00653 0.73203 19. RY*( 2) N 2 0.00004 1.44193 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05055 25. RY*( 8) N 2 0.00000 2.05055 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91886 28. BD*( 1) N 1 - N 2 0.00000 0.89838 29. BD*( 2) N 1 - N 2 0.00000 0.02503 30. BD*( 3) N 1 - N 2 0.00000 0.02503 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01315 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4482 -5.4482 -0.0011 -0.0011 -0.0006 2457.4125 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 2457.4125 Red. masses -- 14.0031 Frc consts -- 49.8230 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 30.55620 30.55620 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) 2.83457 Rotational constant (GHZ): 59.063009 Zero-point vibrational energy 14698.6 (Joules/Mol) 3.51305 (Kcal/Mol) Vibrational temperatures: 3535.66 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007959 Thermal correction to Enthalpy= 0.008903 Thermal correction to Gibbs Free Energy= -0.012851 Sum of electronic and zero-point Energies= -109.518530 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.513 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.815036D+06 5.911177 13.610987 Total V=0 0.306376D+09 8.486255 19.540325 Vib (Bot) 0.266026D-02 -2.575076 -5.929331 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 0.525917D+02 1.720917 3.962558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000027876 2 7 0.000000000 0.000000000 -0.000027876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027876 RMS 0.000016094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027876 RMS 0.000027876 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 1.60008 ITU= 0 Eigenvalues --- 1.60008 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-22 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08907 0.00003 0.00000 0.00002 0.00002 2.08909 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-2.428286D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|N2|NJ916|06-Mar- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||Optimising Nitrogen gas molecule||0,1|N,0.,0.,0.5527441104|N ,0.,0.,-0.5527441104||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.524 1287|RMSD=1.093e-010|RMSF=1.609e-005|ZeroPoint=0.0055984|Thermal=0.007 9589|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.|Polar=6.1378777,0.,6.1378777,0.,0.,13.3335905|PG=D*H [C*(N1.N1)]|NImag=0||-0.00000786,0.,-0.00000786,0.,0.,1.60007730,0.000 00786,0.,0.,-0.00000786,0.,0.00000786,0.,0.,-0.00000786,0.,0.,-1.60007 730,0.,0.,1.60007730||0.,0.,-0.00002788,0.,0.,0.00002788|||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 13:39:25 2017.