Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4452. 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 07-Mar-2018 ****************************************** %chk=H:\MOLECULE\li01338507_N2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- N2 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.75 N 0. 0. -0.75 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.750000 2 7 0 0.000000 0.000000 -0.750000 --------------------------------------------------------------------- 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 0.750000 2 7 0 0.000000 0.000000 -0.750000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 32.0805119 32.0805119 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 17.2864554806 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.41D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.332867535 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0174 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.50992 -14.50974 -0.92633 -0.64652 -0.40471 Alpha occ. eigenvalues -- -0.37206 -0.37206 Alpha virt. eigenvalues -- -0.15179 -0.15179 0.09605 0.60323 0.62103 Alpha virt. eigenvalues -- 0.63170 0.63170 0.71710 0.71845 0.71845 Alpha virt. eigenvalues -- 1.03984 1.40652 1.40652 1.57843 1.57843 Alpha virt. eigenvalues -- 1.76346 1.76346 1.83974 2.18797 2.18797 Alpha virt. eigenvalues -- 2.64101 3.16034 3.49511 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.50992 -14.50974 -0.92633 -0.64652 -0.40471 1 1 N 1S 0.70218 0.70220 -0.15147 -0.16521 -0.05287 2 2S 0.02376 0.02353 0.34567 0.38316 0.10392 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 -0.00078 -0.00047 -0.14182 0.11539 0.46724 6 3S 0.00178 0.00215 0.28253 0.48874 0.24920 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 0.00027 0.00013 -0.04092 0.02384 0.23961 10 4XX -0.00542 -0.00548 -0.00930 -0.00532 0.00052 11 4YY -0.00542 -0.00548 -0.00930 -0.00532 0.00052 12 4ZZ -0.00540 -0.00546 0.01849 -0.02093 -0.03096 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 0.70218 -0.70220 -0.15147 0.16521 -0.05287 17 2S 0.02376 -0.02353 0.34567 -0.38316 0.10392 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 0.00078 -0.00047 0.14182 0.11539 -0.46724 21 3S 0.00178 -0.00215 0.28253 -0.48874 0.24920 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 -0.00027 0.00013 0.04092 0.02384 -0.23961 25 4XX -0.00542 0.00548 -0.00930 0.00532 0.00052 26 4YY -0.00542 0.00548 -0.00930 0.00532 0.00052 27 4ZZ -0.00540 0.00546 0.01849 0.02093 -0.03096 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 -- -0.37206 -0.37206 -0.15179 -0.15179 0.09605 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.08122 2 2S 0.00000 0.00000 0.00000 0.00000 -0.20310 3 2PX 0.00000 0.44672 0.00000 0.50789 0.00000 4 2PY 0.44672 0.00000 0.50789 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52311 6 3S 0.00000 0.00000 0.00000 0.00000 -0.72662 7 3PX 0.00000 0.29073 0.00000 0.39805 0.00000 8 3PY 0.29073 0.00000 0.39805 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.79588 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00557 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00557 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02814 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02520 0.00000 0.00843 0.00000 15 4YZ -0.02520 0.00000 0.00843 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.08122 17 2S 0.00000 0.00000 0.00000 0.00000 0.20310 18 2PX 0.00000 0.44672 0.00000 -0.50789 0.00000 19 2PY 0.44672 0.00000 -0.50789 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.52311 21 3S 0.00000 0.00000 0.00000 0.00000 0.72662 22 3PX 0.00000 0.29073 0.00000 -0.39805 0.00000 23 3PY 0.29073 0.00000 -0.39805 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.79588 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00557 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00557 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02814 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02520 0.00000 0.00843 0.00000 30 4YZ 0.02520 0.00000 0.00843 0.00000 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.60323 0.62103 0.63170 0.63170 0.71710 1 1 N 1S 0.02227 0.00885 0.00000 0.00000 0.01991 2 2S -0.23237 -0.82567 0.00000 0.00000 0.26400 3 2PX 0.00000 0.00000 0.00000 0.69541 0.00000 4 2PY 0.00000 0.00000 0.69541 0.00000 0.00000 5 2PZ -0.60940 -0.21692 0.00000 0.00000 -0.58715 6 3S -0.46410 1.12928 0.00000 0.00000 -0.17301 7 3PX 0.00000 0.00000 0.00000 -0.64093 0.00000 8 3PY 0.00000 0.00000 -0.64093 0.00000 0.00000 9 3PZ 1.28065 0.23662 0.00000 0.00000 0.75468 10 4XX -0.03123 -0.15283 0.00000 0.00000 -0.00629 11 4YY -0.03123 -0.15283 0.00000 0.00000 -0.00629 12 4ZZ -0.13728 -0.21968 0.00000 0.00000 0.23108 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02414 0.00000 15 4YZ 0.00000 0.00000 -0.02414 0.00000 0.00000 16 2 N 1S -0.02227 0.00885 0.00000 0.00000 0.01991 17 2S 0.23237 -0.82567 0.00000 0.00000 0.26400 18 2PX 0.00000 0.00000 0.00000 0.69541 0.00000 19 2PY 0.00000 0.00000 0.69541 0.00000 0.00000 20 2PZ -0.60940 0.21692 0.00000 0.00000 0.58715 21 3S 0.46410 1.12928 0.00000 0.00000 -0.17301 22 3PX 0.00000 0.00000 0.00000 -0.64093 0.00000 23 3PY 0.00000 0.00000 -0.64093 0.00000 0.00000 24 3PZ 1.28065 -0.23662 0.00000 0.00000 -0.75468 25 4XX 0.03123 -0.15283 0.00000 0.00000 -0.00629 26 4YY 0.03123 -0.15283 0.00000 0.00000 -0.00629 27 4ZZ 0.13728 -0.21968 0.00000 0.00000 0.23108 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.02414 0.00000 30 4YZ 0.00000 0.00000 0.02414 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.71845 0.71845 1.03984 1.40652 1.40652 1 1 N 1S 0.00000 0.00000 -0.04730 0.00000 0.00000 2 2S 0.00000 0.00000 -1.10995 0.00000 0.00000 3 2PX -0.66566 0.00000 0.00000 0.00000 0.05133 4 2PY 0.00000 -0.66566 0.00000 0.05133 0.00000 5 2PZ 0.00000 0.00000 0.18486 0.00000 0.00000 6 3S 0.00000 0.00000 3.35384 0.00000 0.00000 7 3PX 1.00759 0.00000 0.00000 0.00000 0.05865 8 3PY 0.00000 1.00759 0.00000 0.05865 0.00000 9 3PZ 0.00000 0.00000 -1.73871 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.16819 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.16819 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.19733 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02273 0.00000 0.00000 0.00000 0.64483 15 4YZ 0.00000 0.02273 0.00000 0.64483 0.00000 16 2 N 1S 0.00000 0.00000 0.04730 0.00000 0.00000 17 2S 0.00000 0.00000 1.10995 0.00000 0.00000 18 2PX 0.66566 0.00000 0.00000 0.00000 0.05133 19 2PY 0.00000 0.66566 0.00000 0.05133 0.00000 20 2PZ 0.00000 0.00000 0.18486 0.00000 0.00000 21 3S 0.00000 0.00000 -3.35384 0.00000 0.00000 22 3PX -1.00759 0.00000 0.00000 0.00000 0.05865 23 3PY 0.00000 -1.00759 0.00000 0.05865 0.00000 24 3PZ 0.00000 0.00000 -1.73871 0.00000 0.00000 25 4XX 0.00000 0.00000 0.16819 0.00000 0.00000 26 4YY 0.00000 0.00000 0.16819 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.19733 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02273 0.00000 0.00000 0.00000 -0.64483 30 4YZ 0.00000 0.02273 0.00000 -0.64483 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.57843 1.57843 1.76346 1.76346 1.83974 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.01517 2 2S 0.00000 0.00000 0.00000 0.00000 -0.35400 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35597 6 3S 0.00000 0.00000 0.00000 0.00000 0.18670 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.28667 10 4XX 0.60042 0.00000 0.62506 0.00000 -0.34030 11 4YY -0.60042 0.00000 -0.62506 0.00000 -0.34030 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.60959 13 4XY 0.00000 0.69331 0.00000 0.72176 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 0.01517 17 2S 0.00000 0.00000 0.00000 0.00000 -0.35400 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.35597 21 3S 0.00000 0.00000 0.00000 0.00000 0.18670 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.28667 25 4XX 0.60042 0.00000 -0.62506 0.00000 -0.34030 26 4YY -0.60042 0.00000 0.62506 0.00000 -0.34030 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.60959 28 4XY 0.00000 0.69331 0.00000 -0.72176 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.18797 2.18797 2.64101 3.16034 3.49511 1 1 N 1S 0.00000 0.00000 -0.09392 -0.28524 -0.30170 2 2S 0.00000 0.00000 -0.34541 1.02956 0.92668 3 2PX 0.04452 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.04452 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.19576 0.00268 0.15317 6 3S 0.00000 0.00000 2.32873 0.94662 1.91964 7 3PX -0.29091 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.29091 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.47800 -0.05895 -0.43579 10 4XX 0.00000 0.00000 -0.62102 -0.97365 -0.97151 11 4YY 0.00000 0.00000 -0.62102 -0.97365 -0.97151 12 4ZZ 0.00000 0.00000 0.96217 -0.77342 -1.17960 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.82543 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.82543 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.09392 -0.28524 0.30170 17 2S 0.00000 0.00000 0.34541 1.02956 -0.92668 18 2PX -0.04452 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.04452 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.19576 -0.00268 0.15317 21 3S 0.00000 0.00000 -2.32873 0.94662 -1.91964 22 3PX 0.29091 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.29091 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.47800 0.05895 -0.43579 25 4XX 0.00000 0.00000 0.62102 -0.97365 0.97151 26 4YY 0.00000 0.00000 0.62102 -0.97365 0.97151 27 4ZZ 0.00000 0.00000 -0.96217 -0.77342 1.17960 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.82543 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.82543 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07835 2 2S -0.17590 0.55644 3 2PX 0.00000 0.00000 0.39911 4 2PY 0.00000 0.00000 0.00000 0.39911 5 2PZ -0.04632 0.08743 0.00000 0.00000 0.50348 6 3S -0.26791 0.62184 0.00000 0.00000 0.26552 7 3PX 0.00000 0.00000 0.25975 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25975 0.00000 9 3PZ -0.02026 0.03980 0.00000 0.00000 0.24101 10 4XX -0.01078 -0.01092 0.00000 0.00000 0.00191 11 4YY -0.01078 -0.01092 0.00000 0.00000 0.00191 12 4ZZ -0.01066 -0.01020 0.00000 0.00000 -0.03899 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02252 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02252 0.00000 16 2 N 1S -0.00315 0.01122 0.00000 0.00000 0.03125 17 2S 0.01122 -0.03303 0.00000 0.00000 -0.08938 18 2PX 0.00000 0.00000 0.39911 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.39911 0.00000 20 2PZ -0.03125 0.08938 0.00000 0.00000 -0.45022 21 3S 0.04903 -0.12743 0.00000 0.00000 0.03994 22 3PX 0.00000 0.00000 0.25975 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25975 0.00000 24 3PZ 0.00487 -0.00325 0.00000 0.00000 -0.23001 25 4XX 0.00110 -0.00224 0.00000 0.00000 0.00435 26 4YY 0.00110 -0.00224 0.00000 0.00000 0.00435 27 4ZZ -0.00916 0.02239 0.00000 0.00000 -0.02934 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02252 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02252 0.00000 6 7 8 9 10 6 3S 0.76160 7 3PX 0.00000 0.16905 8 3PY 0.00000 0.00000 0.16905 9 3PZ 0.11960 0.00000 0.00000 0.11931 10 4XX -0.01025 0.00000 0.00000 0.00075 0.00035 11 4YY -0.01025 0.00000 0.00000 0.00075 0.00035 12 4ZZ -0.02548 0.00000 0.00000 -0.01735 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01465 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01465 0.00000 0.00000 16 2 N 1S 0.04903 0.00000 0.00000 -0.00487 0.00110 17 2S -0.12743 0.00000 0.00000 0.00325 -0.00224 18 2PX 0.00000 0.25975 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.25975 0.00000 0.00000 20 2PZ -0.03994 0.00000 0.00000 -0.23001 -0.00435 21 3S -0.19388 0.00000 0.00000 0.07300 0.00021 22 3PX 0.00000 0.16905 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.16905 0.00000 0.00000 24 3PZ -0.07300 0.00000 0.00000 -0.11703 -0.00126 25 4XX 0.00021 0.00000 0.00000 0.00126 0.00012 26 4YY 0.00021 0.00000 0.00000 0.00126 0.00012 27 4ZZ 0.01548 0.00000 0.00000 -0.01535 -0.00060 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01465 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01465 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00035 12 4ZZ -0.00003 0.00360 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00127 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 16 2 N 1S 0.00110 -0.00916 0.00000 0.00000 0.00000 17 2S -0.00224 0.02239 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02252 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02252 20 2PZ -0.00435 0.02934 0.00000 0.00000 0.00000 21 3S 0.00021 0.01548 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01465 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01465 24 3PZ -0.00126 0.01535 0.00000 0.00000 0.00000 25 4XX 0.00012 -0.00060 0.00000 0.00000 0.00000 26 4YY 0.00012 -0.00060 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.00172 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 -0.00127 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00127 16 17 18 19 20 16 2 N 1S 2.07835 17 2S -0.17590 0.55644 18 2PX 0.00000 0.00000 0.39911 19 2PY 0.00000 0.00000 0.00000 0.39911 20 2PZ 0.04632 -0.08743 0.00000 0.00000 0.50348 21 3S -0.26791 0.62184 0.00000 0.00000 -0.26552 22 3PX 0.00000 0.00000 0.25975 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25975 0.00000 24 3PZ 0.02026 -0.03980 0.00000 0.00000 0.24101 25 4XX -0.01078 -0.01092 0.00000 0.00000 -0.00191 26 4YY -0.01078 -0.01092 0.00000 0.00000 -0.00191 27 4ZZ -0.01066 -0.01020 0.00000 0.00000 0.03899 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02252 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02252 0.00000 21 22 23 24 25 21 3S 0.76160 22 3PX 0.00000 0.16905 23 3PY 0.00000 0.00000 0.16905 24 3PZ -0.11960 0.00000 0.00000 0.11931 25 4XX -0.01025 0.00000 0.00000 -0.00075 0.00035 26 4YY -0.01025 0.00000 0.00000 -0.00075 0.00035 27 4ZZ -0.02548 0.00000 0.00000 0.01735 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01465 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01465 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00035 27 4ZZ -0.00003 0.00360 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00127 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07835 2 2S -0.03909 0.55644 3 2PX 0.00000 0.00000 0.39911 4 2PY 0.00000 0.00000 0.00000 0.39911 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50348 6 3S -0.04605 0.48224 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13489 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13489 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12516 10 4XX -0.00054 -0.00694 0.00000 0.00000 0.00000 11 4YY -0.00054 -0.00694 0.00000 0.00000 0.00000 12 4ZZ -0.00054 -0.00649 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 0.00002 0.00000 0.00000 -0.00016 17 2S 0.00002 -0.00186 0.00000 0.00000 0.00862 18 2PX 0.00000 0.00000 0.01083 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01083 0.00000 20 2PZ -0.00016 0.00862 0.00000 0.00000 0.06744 21 3S 0.00162 -0.02657 0.00000 0.00000 -0.00692 22 3PX 0.00000 0.00000 0.03447 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03447 0.00000 24 3PZ 0.00041 -0.00137 0.00000 0.00000 0.05259 25 4XX 0.00000 -0.00006 0.00000 0.00000 -0.00021 26 4YY 0.00000 -0.00006 0.00000 0.00000 -0.00021 27 4ZZ -0.00015 0.00434 0.00000 0.00000 0.00793 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00190 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00190 0.00000 6 7 8 9 10 6 3S 0.76160 7 3PX 0.00000 0.16905 8 3PY 0.00000 0.00000 0.16905 9 3PZ 0.00000 0.00000 0.00000 0.11931 10 4XX -0.00687 0.00000 0.00000 0.00000 0.00035 11 4YY -0.00687 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00162 0.00000 0.00000 0.00041 0.00000 17 2S -0.02657 0.00000 0.00000 -0.00137 -0.00006 18 2PX 0.00000 0.03447 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03447 0.00000 0.00000 20 2PZ -0.00692 0.00000 0.00000 0.05259 -0.00021 21 3S -0.08272 0.00000 0.00000 -0.04065 0.00004 22 3PX 0.00000 0.07212 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07212 0.00000 0.00000 24 3PZ -0.04065 0.00000 0.00000 0.03513 -0.00045 25 4XX 0.00004 0.00000 0.00000 -0.00045 0.00000 26 4YY 0.00004 0.00000 0.00000 -0.00045 0.00000 27 4ZZ 0.00463 0.00000 0.00000 0.00654 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00242 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00242 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00035 12 4ZZ -0.00001 0.00360 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00127 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 16 2 N 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 17 2S -0.00006 0.00434 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00190 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00190 20 2PZ -0.00021 0.00793 0.00000 0.00000 0.00000 21 3S 0.00004 0.00463 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00242 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00242 24 3PZ -0.00045 0.00654 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00073 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 0.00028 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 16 17 18 19 20 16 2 N 1S 2.07835 17 2S -0.03909 0.55644 18 2PX 0.00000 0.00000 0.39911 19 2PY 0.00000 0.00000 0.00000 0.39911 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.50348 21 3S -0.04605 0.48224 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13489 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.13489 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12516 25 4XX -0.00054 -0.00694 0.00000 0.00000 0.00000 26 4YY -0.00054 -0.00694 0.00000 0.00000 0.00000 27 4ZZ -0.00054 -0.00649 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 0.76160 22 3PX 0.00000 0.16905 23 3PY 0.00000 0.00000 0.16905 24 3PZ 0.00000 0.00000 0.00000 0.11931 25 4XX -0.00687 0.00000 0.00000 0.00000 0.00035 26 4YY -0.00687 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00035 27 4ZZ -0.00001 0.00360 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00127 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 Gross orbital populations: 1 1 1 N 1S 1.99332 2 2S 0.96226 3 2PX 0.58119 4 2PY 0.58119 5 2PZ 0.75772 6 3S 1.01644 7 3PX 0.41295 8 3PY 0.41295 9 3PZ 0.29620 10 4XX -0.01464 11 4YY -0.01464 12 4ZZ 0.00335 13 4XY 0.00000 14 4XZ 0.00587 15 4YZ 0.00587 16 2 N 1S 1.99332 17 2S 0.96226 18 2PX 0.58119 19 2PY 0.58119 20 2PZ 0.75772 21 3S 1.01644 22 3PX 0.41295 23 3PY 0.41295 24 3PZ 0.29620 25 4XX -0.01464 26 4YY -0.01464 27 4ZZ 0.00335 28 4XY 0.00000 29 4XZ 0.00587 30 4YZ 0.00587 Condensed to atoms (all electrons): 1 2 1 N 6.640941 0.359059 2 N 0.359059 6.640941 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): = 52.8127 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= -10.8951 YY= -10.8951 ZZ= -11.4195 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1748 YY= 0.1748 ZZ= -0.3497 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= -9.2965 YYYY= -9.2965 ZZZZ= -47.2443 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0988 XXZZ= -9.0851 YYZZ= -9.0851 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.728645548061D+01 E-N=-2.894282867757D+02 KE= 1.074582023310D+02 Symmetry AG KE= 5.200837633588D+01 Symmetry B1G KE= 3.572400577673D-35 Symmetry B2G KE= 1.900658393876D-32 Symmetry B3G KE= 5.399399834585D-33 Symmetry AU KE= 1.001691937288D-34 Symmetry B1U KE= 4.896376893669D+01 Symmetry B2U KE= 3.243028529222D+00 Symmetry B3U KE= 3.243028529222D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.509924 21.976192 2 (SGU)--O -14.509736 21.978137 3 (SGG)--O -0.926332 2.074488 4 (SGU)--O -0.646518 2.503748 5 (SGG)--O -0.404714 1.953508 6 (PIU)--O -0.372058 1.621514 7 (PIU)--O -0.372058 1.621514 8 (PIG)--V -0.151794 2.064507 9 (PIG)--V -0.151794 2.064507 10 (SGU)--V 0.096052 2.806329 11 (SGU)--V 0.603234 2.418455 12 (SGG)--V 0.621035 1.867794 13 (PIU)--V 0.631703 2.687638 14 (PIU)--V 0.631703 2.687638 15 (SGG)--V 0.717095 2.163786 16 (PIG)--V 0.718455 2.529980 17 (PIG)--V 0.718455 2.529980 18 (SGU)--V 1.039844 2.017900 19 (PIU)--V 1.406517 2.549568 20 (PIU)--V 1.406517 2.549568 21 (DLTG)--V 1.578429 2.700640 22 (DLTG)--V 1.578430 2.700640 23 (DLTU)--V 1.763459 2.907682 24 (DLTU)--V 1.763460 2.907682 25 (SGG)--V 1.839740 3.493050 26 (PIG)--V 2.187974 3.409505 27 (PIG)--V 2.187974 3.409505 28 (SGU)--V 2.641007 4.146641 29 (SGG)--V 3.160340 8.709538 30 (SGU)--V 3.495115 9.071948 Total kinetic energy from orbitals= 1.074582023310D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99994 -14.41160 2 N 1 S Val( 2S) 1.85086 -0.77924 3 N 1 S Ryd( 3S) 0.00679 0.86561 4 N 1 S Ryd( 4S) 0.00000 3.27043 5 N 1 px Val( 2p) 0.99830 -0.25878 6 N 1 px Ryd( 3p) 0.00018 0.67451 7 N 1 py Val( 2p) 0.99830 -0.25878 8 N 1 py Ryd( 3p) 0.00018 0.67451 9 N 1 pz Val( 2p) 1.13889 -0.23729 10 N 1 pz Ryd( 3p) 0.00168 0.69465 11 N 1 dxy Ryd( 3d) 0.00000 1.67094 12 N 1 dxz Ryd( 3d) 0.00152 1.79467 13 N 1 dyz Ryd( 3d) 0.00152 1.79467 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67094 15 N 1 dz2 Ryd( 3d) 0.00184 2.20557 16 N 2 S Cor( 1S) 1.99994 -14.41160 17 N 2 S Val( 2S) 1.85086 -0.77924 18 N 2 S Ryd( 3S) 0.00679 0.86561 19 N 2 S Ryd( 4S) 0.00000 3.27043 20 N 2 px Val( 2p) 0.99830 -0.25878 21 N 2 px Ryd( 3p) 0.00018 0.67451 22 N 2 py Val( 2p) 0.99830 -0.25878 23 N 2 py Ryd( 3p) 0.00018 0.67451 24 N 2 pz Val( 2p) 1.13889 -0.23729 25 N 2 pz Ryd( 3p) 0.00168 0.69465 26 N 2 dxy Ryd( 3d) 0.00000 1.67094 27 N 2 dxz Ryd( 3d) 0.00152 1.79467 28 N 2 dyz Ryd( 3d) 0.00152 1.79467 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67094 30 N 2 dz2 Ryd( 3d) 0.00184 2.20557 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99994 4.98634 0.01372 7.00000 N 2 0.00000 1.99994 4.98634 0.01372 7.00000 ======================================================================= * Total * 0.00000 3.99988 9.97269 0.02744 14.00000 Natural Population -------------------------------------------------------- Core 3.99988 ( 99.9969% of 4) Valence 9.97269 ( 99.7269% of 10) Natural Minimal Basis 13.97256 ( 99.8040% of 14) Natural Rydberg Basis 0.02744 ( 0.1960% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.85)2p( 3.14)3S( 0.01) N 2 [core]2S( 1.85)2p( 3.14)3S( 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 13.99858 0.00142 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99988 ( 99.997% of 4) Valence Lewis 9.99870 ( 99.987% of 10) ================== ============================ Total Lewis 13.99858 ( 99.990% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00142 ( 0.010% of 14) ================== ============================ Total non-Lewis 0.00142 ( 0.010% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 15.37%)p 5.50( 84.46%)d 0.01( 0.17%) 0.0000 -0.3840 0.0789 -0.0001 0.0000 0.0000 0.0000 0.0000 0.9185 0.0317 0.0000 0.0000 0.0000 0.0000 -0.0417 ( 50.00%) 0.7071* N 2 s( 15.37%)p 5.50( 84.46%)d 0.01( 0.17%) 0.0000 -0.3840 0.0789 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.9185 -0.0317 0.0000 0.0000 0.0000 0.0000 -0.0417 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0390 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0390 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( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.0390 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0390 0.0000 0.0000 4. (1.99994) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99994) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99935) LP ( 1) N 1 s( 85.22%)p 0.17( 14.77%)d 0.00( 0.00%) 0.0000 0.9230 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.3843 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0062 7. (1.99935) LP ( 1) N 2 s( 85.22%)p 0.17( 14.77%)d 0.00( 0.00%) 0.0000 0.9230 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3843 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0062 8. (0.00068) RY*( 1) N 1 s( 1.09%)p88.89( 96.72%)d 2.02( 2.19%) 0.0000 -0.0118 0.0952 0.0410 0.0000 0.0000 0.0000 0.0000 0.0141 -0.9834 0.0000 0.0000 0.0000 0.0000 -0.1481 9. (0.00003) RY*( 2) N 1 s( 62.57%)p 0.06( 3.58%)d 0.54( 33.86%) 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( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 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( 35.85%)p 0.01( 0.38%)d 1.78( 63.77%) 18. (0.00068) RY*( 1) N 2 s( 1.09%)p88.89( 96.72%)d 2.02( 2.19%) 0.0000 -0.0118 0.0952 0.0410 0.0000 0.0000 0.0000 0.0000 -0.0141 0.9834 0.0000 0.0000 0.0000 0.0000 -0.1481 19. (0.00003) RY*( 2) N 2 s( 62.57%)p 0.06( 3.58%)d 0.54( 33.86%) 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( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 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( 35.85%)p 0.01( 0.38%)d 1.78( 63.77%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 15.37%)p 5.50( 84.46%)d 0.01( 0.17%) ( 50.00%) -0.7071* N 2 s( 15.37%)p 5.50( 84.46%)d 0.01( 0.17%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 18. RY*( 1) N 2 0.55 15.15 0.081 5. CR ( 1) N 2 / 8. RY*( 1) N 1 0.55 15.15 0.081 6. LP ( 1) N 1 / 18. RY*( 1) N 2 0.81 1.48 0.031 7. LP ( 1) N 2 / 8. RY*( 1) N 1 0.81 1.48 0.031 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 -0.70666 2. BD ( 2) N 1 - N 2 2.00000 -0.37206 3. BD ( 3) N 1 - N 2 2.00000 -0.37206 4. CR ( 1) N 1 1.99994 -14.41167 18(v) 5. CR ( 1) N 2 1.99994 -14.41167 8(v) 6. LP ( 1) N 1 1.99935 -0.73251 18(v) 7. LP ( 1) N 2 1.99935 -0.73251 8(v) 8. RY*( 1) N 1 0.00068 0.74273 9. RY*( 2) N 1 0.00003 1.20929 10. RY*( 3) N 1 0.00000 0.67520 11. RY*( 4) N 1 0.00000 0.67520 12. RY*( 5) N 1 0.00000 3.26189 13. RY*( 6) N 1 0.00000 1.67094 14. RY*( 7) N 1 0.00000 1.79343 15. RY*( 8) N 1 0.00000 1.79343 16. RY*( 9) N 1 0.00000 1.67094 17. RY*( 10) N 1 0.00000 1.80830 18. RY*( 1) N 2 0.00068 0.74273 19. RY*( 2) N 2 0.00003 1.20929 20. RY*( 3) N 2 0.00000 0.67520 21. RY*( 4) N 2 0.00000 0.67520 22. RY*( 5) N 2 0.00000 3.26189 23. RY*( 6) N 2 0.00000 1.67094 24. RY*( 7) N 2 0.00000 1.79343 25. RY*( 8) N 2 0.00000 1.79343 26. RY*( 9) N 2 0.00000 1.67094 27. RY*( 10) N 2 0.00000 1.80830 28. BD*( 1) N 1 - N 2 0.00000 0.16687 29. BD*( 2) N 1 - N 2 0.00000 -0.14440 30. BD*( 3) N 1 - N 2 0.00000 -0.14440 ------------------------------- Total Lewis 13.99858 ( 99.9899%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00142 ( 0.0101%) ------------------------------- 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 -0.321970402 2 7 0.000000000 0.000000000 0.321970402 ------------------------------------------------------------------- Cartesian Forces: Max 0.321970402 RMS 0.185889698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.321970402 RMS 0.321970402 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 0.32377 ITU= 0 Eigenvalues --- 0.32377 RFO step: Lambda=-1.98491287D-01 EMin= 3.23773147D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 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 2.83459 -0.32197 0.00000 -0.30000 -0.30000 2.53459 Item Value Threshold Converged? Maximum Force 0.321970 0.000450 NO RMS Force 0.321970 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-8.202133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.670623 2 7 0 0.000000 0.000000 -0.670623 --------------------------------------------------------------------- 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 0.670623 2 7 0 0.000000 0.000000 -0.670623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.1241999 40.1241999 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 19.3325214252 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= 1.51D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\MOLECULE\li01338507_N2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.430494377 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0165 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 -0.316903598 2 7 0.000000000 0.000000000 0.316903598 ------------------------------------------------------------------- Cartesian Forces: Max 0.316903598 RMS 0.182964378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.316903598 RMS 0.316903598 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.76D-02 DEPred=-8.20D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.01689 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01689 RFO step: Lambda=-3.08571420D-01 EMin= 1.68893455D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53459 -0.31690 0.00000 -0.50454 -0.50454 2.03005 Item Value Threshold Converged? Maximum Force 0.316904 0.000450 NO RMS Force 0.316904 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.577402D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.537128 2 7 0 0.000000 0.000000 -0.537128 --------------------------------------------------------------------- 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 0.537128 2 7 0 0.000000 0.000000 -0.537128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 62.5471461 62.5471461 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 24.1373204652 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= 5.53D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\MOLECULE\li01338507_N2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.521122720 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0079 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 0.105696570 2 7 0.000000000 0.000000000 -0.105696570 ------------------------------------------------------------------- Cartesian Forces: Max 0.105696570 RMS 0.061023943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.105696570 RMS 0.105696570 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= -9.06D-02 DEPred=-1.58D-01 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 5.75D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.83760 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.83760 RFO step: Lambda= 0.00000000D+00 EMin= 8.37598544D-01 Quartic linear search produced a step of -0.12142. Iteration 1 RMS(Cart)= 0.04331955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.10570 0.06126 0.00000 0.06126 2.09131 Item Value Threshold Converged? Maximum Force 0.105697 0.000450 NO RMS Force 0.105697 0.000300 NO Maximum Displacement 0.030632 0.001800 NO RMS Displacement 0.043320 0.001200 NO Predicted change in Energy=-4.903476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.553338 2 7 0 0.000000 0.000000 -0.553338 --------------------------------------------------------------------- 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 0.553338 2 7 0 0.000000 0.000000 -0.553338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.9363001 58.9363001 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 23.4302402350 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= 6.37D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\MOLECULE\li01338507_N2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524124719 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 -0.003548245 2 7 0.000000000 0.000000000 0.003548245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548245 RMS 0.002048580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003548245 RMS 0.003548245 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= -3.00D-03 DEPred=-4.90D-03 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 1.4270D+00 1.8379D-01 Trust test= 6.12D-01 RLast= 6.13D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.78321 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.78321 RFO step: Lambda= 0.00000000D+00 EMin= 1.78320739D+00 Quartic linear search produced a step of -0.03640. Iteration 1 RMS(Cart)= 0.00157692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.83D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09131 -0.00355 -0.00223 0.00000 -0.00223 2.08908 Item Value Threshold Converged? Maximum Force 0.003548 0.000450 NO RMS Force 0.003548 0.000300 NO Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-3.478688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552748 2 7 0 0.000000 0.000000 -0.552748 --------------------------------------------------------------------- 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 0.552748 2 7 0 0.000000 0.000000 -0.552748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0621963 59.0621963 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 23.4552520155 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\MOLECULE\li01338507_N2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128676 A.U. after 6 cycles NFock= 6 Conv=0.41D-09 -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 0.000004877 2 7 0.000000000 0.000000000 -0.000004877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004877 RMS 0.000002816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004877 RMS 0.000004877 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.96D-06 DEPred=-3.48D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-03 DXNew= 1.4270D+00 6.6903D-03 Trust test= 1.14D+00 RLast= 2.23D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.59326 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.59326 RFO step: Lambda= 0.00000000D+00 EMin= 1.59325858D+00 Quartic linear search produced a step of -0.00137. Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.33D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08908 0.00000 0.00000 0.00000 0.00000 2.08909 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-7.464290D-12 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 0.552748 2 7 0 0.000000 0.000000 -0.552748 --------------------------------------------------------------------- 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 0.552748 2 7 0 0.000000 0.000000 -0.552748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0621963 59.0621963 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42688 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78521 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93902 1.93902 2.40434 2.59370 2.59370 Alpha virt. eigenvalues -- 2.81674 3.28940 3.58818 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 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 0.19062 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 0.19062 -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 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46240 -0.42688 -0.02412 -0.02412 0.41366 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.00000 0.00000 0.50483 0.00000 0.00000 4 2PY 0.45359 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12328 6 3S 0.00000 0.34075 0.00000 0.00000 3.85306 7 3PX 0.00000 0.00000 0.55955 0.00000 0.00000 8 3PY 0.23422 0.00000 0.00000 0.55955 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58359 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.45359 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12328 21 3S 0.00000 0.34075 0.00000 0.00000 -3.85306 22 3PX 0.00000 0.00000 -0.55955 0.00000 0.00000 23 3PY 0.23422 0.00000 0.00000 -0.55955 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58359 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45990 0.00000 0.00000 -0.73279 0.00000 3 2PX 0.00000 0.00000 0.63285 0.00000 -0.68548 4 2PY 0.00000 0.63285 0.00000 0.00000 0.00000 5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31152 0.00000 0.00000 1.03742 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 1.21683 8 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 9 3PZ 0.89042 0.00000 0.00000 0.38361 0.00000 10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08311 0.00000 -0.04693 15 4YZ 0.00000 -0.08311 0.00000 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45990 0.00000 0.00000 -0.73279 0.00000 18 2PX 0.00000 0.00000 0.63285 0.00000 0.68548 19 2PY 0.00000 0.63285 0.00000 0.00000 0.00000 20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000 21 3S -0.31152 0.00000 0.00000 1.03742 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 -1.21683 23 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 24 3PZ -0.89042 0.00000 0.00000 -0.38361 0.00000 25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08311 0.00000 -0.04693 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 -- 0.75115 0.78521 1.23891 1.44991 1.44991 1 1 N 1S 0.00000 -0.06537 -0.02256 0.00000 0.00000 2 2S 0.00000 -0.24427 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000 6 3S 0.00000 1.24289 6.89717 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 0.01558 -3.12456 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 4ZZ 0.00000 -0.31293 0.01062 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000 17 2S 0.00000 0.24427 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72858 0.28307 0.00000 0.00000 21 3S 0.00000 -1.24289 -6.89717 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 0.01558 -3.12456 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 4ZZ 0.00000 0.31293 -0.01062 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54800 1.54800 1.93902 1.93902 2.40434 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.00000 0.26229 0.00000 0.00000 0.00000 4 2PY 0.26229 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33725 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52844 7 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000 8 3PY -0.05546 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56337 10 4XX 0.00000 0.00000 0.00000 0.67400 0.66677 11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66677 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000 14 4XZ 0.00000 0.59916 0.00000 0.00000 0.00000 15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.00000 0.26229 0.00000 0.00000 0.00000 19 2PY 0.26229 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33725 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52844 22 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000 23 3PY -0.05546 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56337 25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66677 26 4YY 0.00000 0.00000 0.00000 0.67400 0.66677 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000 29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59370 2.59370 2.81674 3.28940 3.58818 1 1 N 1S 0.00000 0.00000 0.00113 -0.24613 -0.35228 2 2S 0.00000 0.00000 0.43798 1.27467 0.54796 3 2PX -0.23457 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23457 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08743 -0.13975 0.41626 6 3S 0.00000 0.00000 3.22496 0.81712 3.95509 7 3PX -0.48349 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48349 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72696 0.05301 -1.23982 10 4XX 0.00000 0.00000 -0.49823 -0.79685 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79685 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09207 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10799 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.10799 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00113 -0.24613 0.35228 17 2S 0.00000 0.00000 -0.43798 1.27467 -0.54796 18 2PX 0.23457 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23457 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08743 0.13975 0.41626 21 3S 0.00000 0.00000 -3.22496 0.81712 -3.95509 22 3PX 0.48349 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48349 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72696 -0.05301 -1.23982 25 4XX 0.00000 0.00000 0.49823 -0.79685 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79685 1.08154 27 4ZZ 0.00000 0.00000 -1.34846 -1.09207 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10799 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.10799 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47981 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ -0.05092 0.08420 0.00000 0.00000 0.61856 6 3S -0.25414 0.56011 0.00000 0.00000 0.45429 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08569 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20256 18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000 20 2PZ -0.08569 0.20256 0.00000 0.00000 -0.43504 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ -0.00917 0.02284 0.00000 0.00000 -0.16693 25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00904 26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00904 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87711 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18690 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 0.10972 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000 24 3PZ -0.05342 0.00000 0.00000 -0.07010 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00783 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00904 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61856 21 3S -0.25414 0.56011 0.00000 0.00000 -0.45429 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18690 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 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01989 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87711 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16831 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03235 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450380 0.549620 2 N 0.549620 6.450380 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0062 YYYY= -8.0062 ZZZZ= -30.5669 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345525201553D+01 E-N=-3.026347571328D+02 KE= 1.084740827646D+02 Symmetry AG KE= 5.302688785818D+01 Symmetry B1G KE= 1.382935621882D-34 Symmetry B2G KE= 7.249573718780D-33 Symmetry B3G KE= 1.133530022315D-32 Symmetry AU KE= 4.501415675066D-34 Symmetry B1U KE= 4.865763737510D+01 Symmetry B2U KE= 3.394778765676D+00 Symmetry B3U KE= 3.394778765676D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446764 21.954599 2 (SGU)--O -14.445117 21.970867 3 (SGG)--O -1.123836 2.539927 4 (SGU)--O -0.553422 2.357952 5 (PIU)--O -0.462401 1.697389 6 (PIU)--O -0.462401 1.697389 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024119 2.078640 9 (PIG)--V -0.024119 2.078640 10 (SGU)--V 0.413662 1.621577 11 (SGG)--V 0.591051 1.501997 12 (PIU)--V 0.605899 2.341444 13 (PIU)--V 0.605899 2.341444 14 (SGG)--V 0.640052 2.074480 15 (PIG)--V 0.751155 2.680778 16 (PIG)--V 0.751155 2.680778 17 (SGU)--V 0.785208 3.559765 18 (SGU)--V 1.238912 2.872882 19 (DLTG)--V 1.449911 2.592485 20 (DLTG)--V 1.449911 2.592485 21 (PIU)--V 1.548003 2.994400 22 (PIU)--V 1.548003 2.994400 23 (DLTU)--V 1.939015 3.095260 24 (DLTU)--V 1.939015 3.095260 25 (SGG)--V 2.404340 4.078042 26 (PIG)--V 2.593697 3.925287 27 (PIG)--V 2.593697 3.925287 28 (SGU)--V 2.816738 5.872823 29 (SGG)--V 3.289401 8.512708 30 (SGU)--V 3.588180 9.618866 Total kinetic energy from orbitals= 1.084740827646D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23054 2 N 1 S Val( 2S) 1.62481 -0.66454 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34167 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05438 13 N 1 dyz Ryd( 3d) 0.00455 2.05438 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55319 16 N 2 S Cor( 1S) 1.99975 -14.23054 17 N 2 S Val( 2S) 1.62481 -0.66454 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55319 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91460 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91460 ( 99.1460% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24061 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23124 18(v) 5. CR ( 1) N 2 1.99975 -14.23124 8(v) 6. LP ( 1) N 1 1.99367 -0.63887 18(v) 7. LP ( 1) N 2 1.99367 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44194 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05054 15. RY*( 8) N 1 0.00000 2.05054 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91884 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44194 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05054 25. RY*( 8) N 2 0.00000 2.05054 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91884 28. BD*( 1) N 1 - N 2 0.00000 0.89836 29. BD*( 2) N 1 - N 2 0.00000 0.02502 30. BD*( 3) N 1 - N 2 0.00000 0.02502 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RB3LYP|6-31G(d,p)|N2|JL7617|07-Mar -2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||N2 optimisation||0,1|N,0.,0.,0.5527479134|N,0 .,0.,-0.5527479134||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.52412 87|RMSD=4.147e-010|RMSF=2.816e-006|Dipole=0.,0.,0.|Quadrupole=0.386137 9,0.3861379,-0.7722758,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 10:52:44 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\MOLECULE\li01338507_N2_opt.chk" --------------- N2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5527479134 N,0,0.,0.,-0.5527479134 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 0.552748 2 7 0 0.000000 0.000000 -0.552748 --------------------------------------------------------------------- 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 0.552748 2 7 0 0.000000 0.000000 -0.552748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0621963 59.0621963 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 23.4552520155 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\MOLECULE\li01338507_N2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128676 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42688 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78521 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93902 1.93902 2.40434 2.59370 2.59370 Alpha virt. eigenvalues -- 2.81674 3.28940 3.58818 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46240 -0.42688 -0.02412 -0.02412 0.41366 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12328 6 3S 0.00000 0.34075 0.00000 0.00000 3.85306 7 3PX 0.23422 0.00000 0.55955 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55955 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58359 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12328 21 3S 0.00000 0.34075 0.00000 0.00000 -3.85306 22 3PX 0.23422 0.00000 -0.55955 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55955 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58359 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45990 0.00000 0.00000 -0.73279 0.00000 3 2PX 0.00000 0.63285 0.00000 0.00000 -0.68548 4 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31152 0.00000 0.00000 1.03742 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21683 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89042 0.00000 0.00000 0.38361 0.00000 10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693 15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45990 0.00000 0.00000 -0.73279 0.00000 18 2PX 0.00000 0.63285 0.00000 0.00000 0.68548 19 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000 21 3S -0.31152 0.00000 0.00000 1.03742 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21683 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89042 0.00000 0.00000 -0.38361 0.00000 25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000 28 4XY 0.00000 0.00000 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0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450380 0.549620 2 N 0.549620 6.450380 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0062 YYYY= -8.0062 ZZZZ= -30.5669 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345525201553D+01 E-N=-3.026347571328D+02 KE= 1.084740827646D+02 Symmetry AG KE= 5.302688785818D+01 Symmetry B1G KE= 1.382935621882D-34 Symmetry B2G KE= 1.341355500703D-32 Symmetry B3G KE= 4.196351661644D-33 Symmetry AU KE= 4.501415675066D-34 Symmetry B1U KE= 4.865763737510D+01 Symmetry B2U KE= 3.394778765676D+00 Symmetry B3U KE= 3.394778765676D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446764 21.954599 2 (SGU)--O -14.445117 21.970867 3 (SGG)--O -1.123836 2.539927 4 (SGU)--O -0.553422 2.357952 5 (PIU)--O -0.462401 1.697389 6 (PIU)--O -0.462401 1.697389 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024119 2.078640 9 (PIG)--V -0.024119 2.078640 10 (SGU)--V 0.413662 1.621577 11 (SGG)--V 0.591051 1.501997 12 (PIU)--V 0.605899 2.341444 13 (PIU)--V 0.605899 2.341444 14 (SGG)--V 0.640052 2.074480 15 (PIG)--V 0.751155 2.680778 16 (PIG)--V 0.751155 2.680778 17 (SGU)--V 0.785208 3.559765 18 (SGU)--V 1.238912 2.872882 19 (DLTG)--V 1.449911 2.592485 20 (DLTG)--V 1.449911 2.592485 21 (PIU)--V 1.548003 2.994400 22 (PIU)--V 1.548003 2.994400 23 (DLTU)--V 1.939015 3.095260 24 (DLTU)--V 1.939015 3.095260 25 (SGG)--V 2.404340 4.078042 26 (PIG)--V 2.593697 3.925287 27 (PIG)--V 2.593697 3.925287 28 (SGU)--V 2.816738 5.872823 29 (SGG)--V 3.289401 8.512708 30 (SGU)--V 3.588180 9.618866 Total kinetic energy from orbitals= 1.084740827646D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.340 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23054 2 N 1 S Val( 2S) 1.62481 -0.66454 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34167 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05438 13 N 1 dyz Ryd( 3d) 0.00455 2.05438 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55319 16 N 2 S Cor( 1S) 1.99975 -14.23054 17 N 2 S Val( 2S) 1.62481 -0.66454 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55319 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91460 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91460 ( 99.1460% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24061 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23124 18(v) 5. CR ( 1) N 2 1.99975 -14.23124 8(v) 6. LP ( 1) N 1 1.99367 -0.63887 18(v) 7. LP ( 1) N 2 1.99367 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44194 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05054 15. RY*( 8) N 1 0.00000 2.05054 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91884 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44194 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05054 25. RY*( 8) N 2 0.00000 2.05054 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91884 28. BD*( 1) N 1 - N 2 0.00000 0.89836 29. BD*( 2) N 1 - N 2 0.00000 0.02502 30. BD*( 3) N 1 - N 2 0.00000 0.02502 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 0.0010 0.0010 3.4457 3.4457 2457.3456 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 -- 2457.3456 Red. masses -- 14.0031 Frc consts -- 49.8203 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 30.55662 30.55662 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83453 Rotational constant (GHZ): 59.062196 Zero-point vibrational energy 14698.2 (Joules/Mol) 3.51295 (Kcal/Mol) Vibrational temperatures: 3535.57 (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 0.815179D+06 5.911253 13.611163 Total V=0 0.306381D+09 8.486261 19.540339 Vib (Bot) 0.266069D-02 -2.575005 -5.929169 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 0.525924D+02 1.720923 3.962572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000004877 2 7 0.000000000 0.000000000 -0.000004877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004877 RMS 0.000002816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004877 RMS 0.000004877 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 1.59999 ITU= 0 Eigenvalues --- 1.59999 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.33D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08908 0.00000 0.00000 0.00000 0.00000 2.08909 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-7.433910D-12 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-110|Freq|RB3LYP|6-31G(d,p)|N2|JL7617|07-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||N2 optimisation||0,1|N,0.,0.,0.5527479134|N,0.,0.,-0.552747 9134||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=0.000e +000|RMSF=2.816e-006|ZeroPoint=0.0055982|Thermal=0.0079588|Dipole=0.,0 .,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. |Polar=6.1378869,0.,6.1378869,0.,0.,13.3337355|PG=D*H [C*(N1.N1)]|NIma g=0||0.00000315,0.,0.00000315,0.,0.,1.59999012,-0.00000315,0.,0.,0.000 00315,0.,-0.00000315,0.,0.,0.00000315,0.,0.,-1.59999012,0.,0.,1.599990 12||0.,0.,-0.00000488,0.,0.,0.00000488|||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 10:53:45 2018.