Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10860. 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 28-Feb-2019 ****************************************** %chk=H:\1styearlab\Sofia_Patri_744_N2_opt_3.chk Default route: MaxDisk=10GB ------------------------------------------- # freq Rb3lyp/6-31g(d,p) opt pop=(full,nbo) ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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=-5,116=1/1,2,3; 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=3/3(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=-5,116=1/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------- N2_opt_1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.6057 N 0. 0. -0.6057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 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 0.605704 2 7 0 0.000000 0.000000 -0.605704 --------------------------------------------------------------------- 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 0.605704 2 7 0 0.000000 0.000000 -0.605704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.1861097 49.1861097 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 21.4045718057 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 9.68D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (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=992589. 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) = -109.499074878 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.46996 -14.46923 -1.06242 -0.58130 -0.43225 Alpha occ. eigenvalues -- -0.43225 -0.42254 Alpha virt. eigenvalues -- -0.06951 -0.06951 0.34773 0.61719 0.62237 Alpha virt. eigenvalues -- 0.62237 0.63861 0.67651 0.73633 0.73633 Alpha virt. eigenvalues -- 1.15450 1.46964 1.46964 1.48535 1.48535 Alpha virt. eigenvalues -- 1.87866 1.87866 2.28959 2.48579 2.48579 Alpha virt. eigenvalues -- 2.68300 3.25780 3.52555 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.46996 -14.46923 -1.06242 -0.58130 -0.43225 1 1 N 1S 0.70209 0.70210 -0.15413 -0.15612 0.00000 2 2S 0.02438 0.02386 0.34177 0.35296 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44974 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00106 -0.00133 -0.20772 0.18661 0.00000 6 3S 0.00187 0.00387 0.21471 0.52523 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.25322 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00040 -0.00087 -0.03774 0.04900 0.00000 10 4XX -0.00553 -0.00579 -0.01179 -0.00246 0.00000 11 4YY -0.00553 -0.00579 -0.01179 -0.00246 0.00000 12 4ZZ -0.00569 -0.00455 0.02035 -0.03140 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03579 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70209 -0.70210 -0.15413 0.15612 0.00000 17 2S 0.02438 -0.02386 0.34177 -0.35296 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.44974 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00106 -0.00133 0.20772 0.18661 0.00000 21 3S 0.00187 -0.00387 0.21471 -0.52523 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.25322 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00040 -0.00087 0.03774 0.04900 0.00000 25 4XX -0.00553 0.00579 -0.01179 0.00246 0.00000 26 4YY -0.00553 0.00579 -0.01179 0.00246 0.00000 27 4ZZ -0.00569 0.00455 0.02035 0.03140 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03579 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 -- -0.43225 -0.42254 -0.06951 -0.06951 0.34773 1 1 N 1S 0.00000 -0.06069 0.00000 0.00000 -0.10708 2 2S 0.00000 0.10642 0.00000 0.00000 0.24732 3 2PX 0.00000 0.00000 0.00000 0.50910 0.00000 4 2PY 0.44974 0.00000 0.50910 0.00000 0.00000 5 2PZ 0.00000 0.46264 0.00000 0.00000 -0.30366 6 3S 0.00000 0.32085 0.00000 0.00000 2.55617 7 3PX 0.00000 0.00000 0.00000 0.49374 0.00000 8 3PY 0.25322 0.00000 0.49374 0.00000 0.00000 9 3PZ 0.00000 0.20700 0.00000 0.00000 -1.94001 10 4XX 0.00000 0.00114 0.00000 0.00000 0.00595 11 4YY 0.00000 0.00114 0.00000 0.00000 0.00595 12 4ZZ 0.00000 -0.02837 0.00000 0.00000 0.00924 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01197 0.00000 15 4YZ -0.03579 0.00000 0.01197 0.00000 0.00000 16 2 N 1S 0.00000 -0.06069 0.00000 0.00000 0.10708 17 2S 0.00000 0.10642 0.00000 0.00000 -0.24732 18 2PX 0.00000 0.00000 0.00000 -0.50910 0.00000 19 2PY 0.44974 0.00000 -0.50910 0.00000 0.00000 20 2PZ 0.00000 -0.46264 0.00000 0.00000 -0.30366 21 3S 0.00000 0.32085 0.00000 0.00000 -2.55617 22 3PX 0.00000 0.00000 0.00000 -0.49374 0.00000 23 3PY 0.25322 0.00000 -0.49374 0.00000 0.00000 24 3PZ 0.00000 -0.20700 0.00000 0.00000 -1.94001 25 4XX 0.00000 0.00114 0.00000 0.00000 -0.00595 26 4YY 0.00000 0.00114 0.00000 0.00000 -0.00595 27 4ZZ 0.00000 -0.02837 0.00000 0.00000 -0.00924 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01197 0.00000 30 4YZ 0.03579 0.00000 0.01197 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.61719 0.62237 0.62237 0.63861 0.67651 1 1 N 1S -0.02048 0.00000 0.00000 0.02147 -0.03016 2 2S -0.70586 0.00000 0.00000 -0.51543 -0.15349 3 2PX 0.00000 0.00000 0.66036 0.00000 0.00000 4 2PY 0.00000 0.66036 0.00000 0.00000 0.00000 5 2PZ 0.24089 0.00000 0.00000 -0.49138 -0.72456 6 3S 0.71313 0.00000 0.00000 0.83548 -0.29208 7 3PX 0.00000 0.00000 -0.63227 0.00000 0.00000 8 3PY 0.00000 -0.63227 0.00000 0.00000 0.00000 9 3PZ -0.60987 0.00000 0.00000 0.66877 0.92288 10 4XX -0.09419 0.00000 0.00000 -0.12158 -0.00940 11 4YY -0.09419 0.00000 0.00000 -0.12158 -0.00940 12 4ZZ -0.23372 0.00000 0.00000 -0.07996 -0.26306 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.07427 0.00000 0.00000 15 4YZ 0.00000 -0.07427 0.00000 0.00000 0.00000 16 2 N 1S -0.02048 0.00000 0.00000 0.02147 0.03016 17 2S -0.70586 0.00000 0.00000 -0.51543 0.15349 18 2PX 0.00000 0.00000 0.66036 0.00000 0.00000 19 2PY 0.00000 0.66036 0.00000 0.00000 0.00000 20 2PZ -0.24089 0.00000 0.00000 0.49138 -0.72456 21 3S 0.71313 0.00000 0.00000 0.83548 0.29208 22 3PX 0.00000 0.00000 -0.63227 0.00000 0.00000 23 3PY 0.00000 -0.63227 0.00000 0.00000 0.00000 24 3PZ 0.60987 0.00000 0.00000 -0.66877 0.92288 25 4XX -0.09419 0.00000 0.00000 -0.12158 0.00940 26 4YY -0.09419 0.00000 0.00000 -0.12158 0.00940 27 4ZZ -0.23372 0.00000 0.00000 -0.07996 0.26306 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07427 0.00000 0.00000 30 4YZ 0.00000 0.07427 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.73633 0.73633 1.15450 1.46964 1.46964 1 1 N 1S 0.00000 0.00000 -0.03787 0.00000 0.00000 2 2S 0.00000 0.00000 -1.23996 0.00000 0.00000 3 2PX 0.00000 -0.67615 0.00000 0.20495 0.00000 4 2PY -0.67615 0.00000 0.00000 0.00000 0.20495 5 2PZ 0.00000 0.00000 0.21894 0.00000 0.00000 6 3S 0.00000 0.00000 5.58780 0.00000 0.00000 7 3PX 0.00000 1.14671 0.00000 -0.02463 0.00000 8 3PY 1.14671 0.00000 0.00000 0.00000 -0.02463 9 3PZ 0.00000 0.00000 -2.64793 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.20638 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.20638 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.10362 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01972 0.00000 0.60411 0.00000 15 4YZ -0.01972 0.00000 0.00000 0.00000 0.60411 16 2 N 1S 0.00000 0.00000 0.03787 0.00000 0.00000 17 2S 0.00000 0.00000 1.23996 0.00000 0.00000 18 2PX 0.00000 0.67615 0.00000 0.20495 0.00000 19 2PY 0.67615 0.00000 0.00000 0.00000 0.20495 20 2PZ 0.00000 0.00000 0.21894 0.00000 0.00000 21 3S 0.00000 0.00000 -5.58780 0.00000 0.00000 22 3PX 0.00000 -1.14671 0.00000 -0.02463 0.00000 23 3PY -1.14671 0.00000 0.00000 0.00000 -0.02463 24 3PZ 0.00000 0.00000 -2.64793 0.00000 0.00000 25 4XX 0.00000 0.00000 0.20638 0.00000 0.00000 26 4YY 0.00000 0.00000 0.20638 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.10362 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01972 0.00000 -0.60411 0.00000 30 4YZ -0.01972 0.00000 0.00000 0.00000 -0.60411 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.48535 1.48535 1.87866 1.87866 2.28959 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.07441 2 2S 0.00000 0.00000 0.00000 0.00000 -0.35996 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 0.37275 6 3S 0.00000 0.00000 0.00000 0.00000 0.43114 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 -0.47530 10 4XX 0.57789 0.00000 0.65388 0.00000 -0.56908 11 4YY -0.57789 0.00000 -0.65388 0.00000 -0.56908 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.57376 13 4XY 0.00000 0.66728 0.00000 0.75503 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 -0.07441 17 2S 0.00000 0.00000 0.00000 0.00000 -0.35996 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 -0.37275 21 3S 0.00000 0.00000 0.00000 0.00000 0.43114 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 0.47530 25 4XX 0.57789 0.00000 -0.65388 0.00000 -0.56908 26 4YY -0.57789 0.00000 0.65388 0.00000 -0.56908 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.57376 28 4XY 0.00000 0.66728 0.00000 -0.75503 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 -- 2.48579 2.48579 2.68300 3.25780 3.52555 1 1 N 1S 0.00000 0.00000 -0.03602 -0.27353 -0.33035 2 2S 0.00000 0.00000 0.03420 1.16169 0.69197 3 2PX -0.11160 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.11160 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.78952 -0.10613 0.34051 6 3S 0.00000 0.00000 3.02374 0.87804 3.16430 7 3PX -0.41940 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41940 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.74052 -0.00893 -0.95867 10 4XX 0.00000 0.00000 -0.50704 -0.87694 -1.05861 11 4YY 0.00000 0.00000 -0.50704 -0.87694 -1.05861 12 4ZZ 0.00000 0.00000 1.31340 -0.95106 -1.19974 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.00450 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.00450 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03602 -0.27353 0.33035 17 2S 0.00000 0.00000 -0.03420 1.16169 -0.69197 18 2PX 0.11160 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.11160 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.78952 0.10613 0.34051 21 3S 0.00000 0.00000 -3.02374 0.87804 -3.16430 22 3PX 0.41940 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41940 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.74052 0.00893 -0.95867 25 4XX 0.00000 0.00000 0.50704 -0.87694 1.05861 26 4YY 0.00000 0.00000 0.50704 -0.87694 1.05861 27 4ZZ 0.00000 0.00000 -1.31340 -0.95106 1.19974 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.00450 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.00450 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07537 2 2S -0.16075 0.50775 3 2PX 0.00000 0.00000 0.40453 4 2PY 0.00000 0.00000 0.00000 0.40453 5 2PZ -0.05374 0.08809 0.00000 0.00000 0.58402 6 3S -0.26106 0.58610 0.00000 0.00000 0.40369 7 3PX 0.00000 0.00000 0.22777 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22777 0.00000 9 3PZ -0.02945 0.05282 0.00000 0.00000 0.22550 10 4XX -0.01163 -0.01010 0.00000 0.00000 0.00506 11 4YY -0.01163 -0.01010 0.00000 0.00000 0.00506 12 4ZZ -0.00741 -0.01478 0.00000 0.00000 -0.04640 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03219 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03219 0.00000 16 2 N 1S 0.00611 -0.00733 0.00000 0.00000 0.06652 17 2S -0.00733 0.00716 0.00000 0.00000 -0.17525 18 2PX 0.00000 0.00000 0.40453 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40453 0.00000 20 2PZ -0.06652 0.17525 0.00000 0.00000 -0.44472 21 3S 0.05606 -0.15581 0.00000 0.00000 0.01165 22 3PX 0.00000 0.00000 0.22777 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22777 0.00000 24 3PZ -0.00360 0.01627 0.00000 0.00000 -0.18892 25 4XX 0.00310 -0.00607 0.00000 0.00000 0.00686 26 4YY 0.00310 -0.00607 0.00000 0.00000 0.00686 27 4ZZ -0.01423 0.02998 0.00000 0.00000 -0.02298 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03219 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03219 0.00000 6 7 8 9 10 6 3S 0.84987 7 3PX 0.00000 0.12824 8 3PY 0.00000 0.00000 0.12824 9 3PZ 0.16809 0.00000 0.00000 0.09335 10 4XX -0.00698 0.00000 0.00000 0.00113 0.00042 11 4YY -0.00698 0.00000 0.00000 0.00113 0.00042 12 4ZZ -0.04250 0.00000 0.00000 -0.01635 -0.00027 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01812 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01812 0.00000 0.00000 16 2 N 1S 0.05606 0.00000 0.00000 0.00360 0.00310 17 2S -0.15581 0.00000 0.00000 -0.01627 -0.00607 18 2PX 0.00000 0.22777 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.22777 0.00000 0.00000 20 2PZ -0.01165 0.00000 0.00000 -0.18892 -0.00686 21 3S -0.25367 0.00000 0.00000 0.06516 -0.00172 22 3PX 0.00000 0.12824 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.12824 0.00000 0.00000 24 3PZ -0.06516 0.00000 0.00000 -0.08375 -0.00159 25 4XX -0.00172 0.00000 0.00000 0.00159 0.00026 26 4YY -0.00172 0.00000 0.00000 0.00159 0.00026 27 4ZZ 0.02353 0.00000 0.00000 -0.01022 -0.00069 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01812 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01812 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00042 12 4ZZ -0.00027 0.00452 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00256 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00256 16 2 N 1S 0.00310 -0.01423 0.00000 0.00000 0.00000 17 2S -0.00607 0.02998 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03219 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03219 20 2PZ -0.00686 0.02298 0.00000 0.00000 0.00000 21 3S -0.00172 0.02353 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01812 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01812 24 3PZ -0.00159 0.01022 0.00000 0.00000 0.00000 25 4XX 0.00026 -0.00069 0.00000 0.00000 0.00000 26 4YY 0.00026 -0.00069 0.00000 0.00000 0.00000 27 4ZZ -0.00069 0.00049 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 -0.00256 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00256 16 17 18 19 20 16 2 N 1S 2.07537 17 2S -0.16075 0.50775 18 2PX 0.00000 0.00000 0.40453 19 2PY 0.00000 0.00000 0.00000 0.40453 20 2PZ 0.05374 -0.08809 0.00000 0.00000 0.58402 21 3S -0.26106 0.58610 0.00000 0.00000 -0.40369 22 3PX 0.00000 0.00000 0.22777 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22777 0.00000 24 3PZ 0.02945 -0.05282 0.00000 0.00000 0.22550 25 4XX -0.01163 -0.01010 0.00000 0.00000 -0.00506 26 4YY -0.01163 -0.01010 0.00000 0.00000 -0.00506 27 4ZZ -0.00741 -0.01478 0.00000 0.00000 0.04640 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03219 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03219 0.00000 21 22 23 24 25 21 3S 0.84987 22 3PX 0.00000 0.12824 23 3PY 0.00000 0.00000 0.12824 24 3PZ -0.16809 0.00000 0.00000 0.09335 25 4XX -0.00698 0.00000 0.00000 -0.00113 0.00042 26 4YY -0.00698 0.00000 0.00000 -0.00113 0.00042 27 4ZZ -0.04250 0.00000 0.00000 0.01635 -0.00027 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01812 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01812 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00042 27 4ZZ -0.00027 0.00452 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00256 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00256 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07537 2 2S -0.03572 0.50775 3 2PX 0.00000 0.00000 0.40453 4 2PY 0.00000 0.00000 0.00000 0.40453 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.58402 6 3S -0.04487 0.45452 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11828 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11828 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11710 10 4XX -0.00059 -0.00642 0.00000 0.00000 0.00000 11 4YY -0.00059 -0.00642 0.00000 0.00000 0.00000 12 4ZZ -0.00037 -0.00940 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 -0.00009 0.00000 0.00000 -0.00192 17 2S -0.00009 0.00114 0.00000 0.00000 0.04050 18 2PX 0.00000 0.00000 0.03476 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.03476 0.00000 20 2PZ -0.00192 0.04050 0.00000 0.00000 0.13034 21 3S 0.00329 -0.05134 0.00000 0.00000 -0.00262 22 3PX 0.00000 0.00000 0.04854 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04854 0.00000 24 3PZ -0.00043 0.00872 0.00000 0.00000 0.03135 25 4XX 0.00000 -0.00051 0.00000 0.00000 -0.00081 26 4YY 0.00000 -0.00051 0.00000 0.00000 -0.00081 27 4ZZ -0.00109 0.01168 0.00000 0.00000 0.00966 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00698 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00698 0.00000 6 7 8 9 10 6 3S 0.84987 7 3PX 0.00000 0.12824 8 3PY 0.00000 0.00000 0.12824 9 3PZ 0.00000 0.00000 0.00000 0.09335 10 4XX -0.00468 0.00000 0.00000 0.00000 0.00042 11 4YY -0.00468 0.00000 0.00000 0.00000 0.00014 12 4ZZ -0.02849 0.00000 0.00000 0.00000 -0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00329 0.00000 0.00000 -0.00043 0.00000 17 2S -0.05134 0.00000 0.00000 0.00872 -0.00051 18 2PX 0.00000 0.04854 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04854 0.00000 0.00000 20 2PZ -0.00262 0.00000 0.00000 0.03135 -0.00081 21 3S -0.14554 0.00000 0.00000 -0.03941 -0.00048 22 3PX 0.00000 0.07358 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07358 0.00000 0.00000 24 3PZ -0.03941 0.00000 0.00000 0.00534 -0.00074 25 4XX -0.00048 0.00000 0.00000 -0.00074 0.00003 26 4YY -0.00048 0.00000 0.00000 -0.00074 0.00001 27 4ZZ 0.00960 0.00000 0.00000 0.00444 -0.00015 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00386 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00386 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00042 12 4ZZ -0.00009 0.00452 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00256 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00256 16 2 N 1S 0.00000 -0.00109 0.00000 0.00000 0.00000 17 2S -0.00051 0.01168 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00698 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00698 20 2PZ -0.00081 0.00966 0.00000 0.00000 0.00000 21 3S -0.00048 0.00960 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00386 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00386 24 3PZ -0.00074 0.00444 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00015 0.00000 0.00000 0.00000 26 4YY 0.00003 -0.00015 0.00000 0.00000 0.00000 27 4ZZ -0.00015 0.00024 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 0.00101 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 16 17 18 19 20 16 2 N 1S 2.07537 17 2S -0.03572 0.50775 18 2PX 0.00000 0.00000 0.40453 19 2PY 0.00000 0.00000 0.00000 0.40453 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.58402 21 3S -0.04487 0.45452 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11828 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11828 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11710 25 4XX -0.00059 -0.00642 0.00000 0.00000 0.00000 26 4YY -0.00059 -0.00642 0.00000 0.00000 0.00000 27 4ZZ -0.00037 -0.00940 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 0.84987 22 3PX 0.00000 0.12824 23 3PY 0.00000 0.00000 0.12824 24 3PZ 0.00000 0.00000 0.00000 0.09335 25 4XX -0.00468 0.00000 0.00000 0.00000 0.00042 26 4YY -0.00468 0.00000 0.00000 0.00000 0.00014 27 4ZZ -0.02849 0.00000 0.00000 0.00000 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00042 27 4ZZ -0.00009 0.00452 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00256 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00256 Gross orbital populations: 1 1 1 N 1S 1.99300 2 2S 0.91389 3 2PX 0.61309 4 2PY 0.61309 5 2PZ 0.90681 6 3S 0.99470 7 3PX 0.37250 8 3PY 0.37250 9 3PZ 0.21899 10 4XX -0.01386 11 4YY -0.01386 12 4ZZ 0.00032 13 4XY 0.00000 14 4XZ 0.01441 15 4YZ 0.01441 16 2 N 1S 1.99300 17 2S 0.91389 18 2PX 0.61309 19 2PY 0.61309 20 2PZ 0.90681 21 3S 0.99470 22 3PX 0.37250 23 3PY 0.37250 24 3PZ 0.21899 25 4XX -0.01386 26 4YY -0.01386 27 4ZZ 0.00032 28 4XY 0.00000 29 4XZ 0.01441 30 4YZ 0.01441 Condensed to atoms (all electrons): 1 2 1 N 6.518209 0.481791 2 N 0.481791 6.518209 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): = 42.3823 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= -10.3385 YY= -10.3385 ZZ= -11.6580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4398 YY= 0.4398 ZZ= -0.8797 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= -8.4540 YYYY= -8.4540 ZZZZ= -34.7214 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8180 XXZZ= -6.8182 YYZZ= -6.8182 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.140457180569D+01 E-N=-2.981664008609D+02 KE= 1.079923614842D+02 Symmetry AG KE= 5.261950999840D+01 Symmetry B1G KE= 1.001588024142D-34 Symmetry B2G KE= 2.188073036212D-32 Symmetry B3G KE= 1.920478247076D-32 Symmetry AU KE= 3.074972650839D-34 Symmetry B1U KE= 4.874785297766D+01 Symmetry B2U KE= 3.312499254051D+00 Symmetry B3U KE= 3.312499254051D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.469961 21.966502 2 (SGU)--O -14.469234 21.972096 3 (SGG)--O -1.062418 2.323698 4 (SGU)--O -0.581295 2.401830 5 (PIU)--O -0.432252 1.656250 6 (PIU)--O -0.432252 1.656250 7 (SGG)--O -0.422542 2.019555 8 (PIG)--V -0.069514 2.096978 9 (PIG)--V -0.069514 2.096978 10 (SGU)--V 0.347734 2.167727 11 (SGG)--V 0.617188 1.528523 12 (PIU)--V 0.622369 2.474261 13 (PIU)--V 0.622369 2.474261 14 (SGG)--V 0.638615 2.156491 15 (SGU)--V 0.676512 3.278586 16 (PIG)--V 0.736331 2.608946 17 (PIG)--V 0.736331 2.608946 18 (SGU)--V 1.154496 2.425297 19 (PIU)--V 1.469639 2.821046 20 (PIU)--V 1.469639 2.821046 21 (DLTG)--V 1.485349 2.616431 22 (DLTG)--V 1.485349 2.616431 23 (DLTU)--V 1.878662 3.035022 24 (DLTU)--V 1.878663 3.035022 25 (SGG)--V 2.289587 3.847301 26 (PIG)--V 2.485793 3.755671 27 (PIG)--V 2.485793 3.755671 28 (SGU)--V 2.683002 5.046099 29 (SGG)--V 3.257796 8.859642 30 (SGU)--V 3.525548 9.321961 Total kinetic energy from orbitals= 1.079923614842D+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_opt_1 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) 1.99982 -14.30381 2 N 1 S Val( 2S) 1.69326 -0.70844 3 N 1 S Ryd( 3S) 0.01759 0.86089 4 N 1 S Ryd( 4S) 0.00000 3.34774 5 N 1 px Val( 2p) 0.99639 -0.23755 6 N 1 px Ryd( 3p) 0.00016 0.67609 7 N 1 py Val( 2p) 0.99639 -0.23755 8 N 1 py Ryd( 3p) 0.00016 0.67609 9 N 1 pz Val( 2p) 1.28278 -0.20467 10 N 1 pz Ryd( 3p) 0.00496 0.64396 11 N 1 dxy Ryd( 3d) 0.00000 1.68201 12 N 1 dxz Ryd( 3d) 0.00345 1.96764 13 N 1 dyz Ryd( 3d) 0.00345 1.96764 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.68201 15 N 1 dz2 Ryd( 3d) 0.00159 2.45685 16 N 2 S Cor( 1S) 1.99982 -14.30381 17 N 2 S Val( 2S) 1.69326 -0.70844 18 N 2 S Ryd( 3S) 0.01759 0.86089 19 N 2 S Ryd( 4S) 0.00000 3.34774 20 N 2 px Val( 2p) 0.99639 -0.23755 21 N 2 px Ryd( 3p) 0.00016 0.67609 22 N 2 py Val( 2p) 0.99639 -0.23755 23 N 2 py Ryd( 3p) 0.00016 0.67609 24 N 2 pz Val( 2p) 1.28278 -0.20467 25 N 2 pz Ryd( 3p) 0.00496 0.64396 26 N 2 dxy Ryd( 3d) 0.00000 1.68201 27 N 2 dxz Ryd( 3d) 0.00345 1.96764 28 N 2 dyz Ryd( 3d) 0.00345 1.96764 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.68201 30 N 2 dz2 Ryd( 3d) 0.00159 2.45685 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99982 4.96883 0.03135 7.00000 N 2 0.00000 1.99982 4.96883 0.03135 7.00000 ======================================================================= * Total * 0.00000 3.99964 9.93766 0.06270 14.00000 Natural Population -------------------------------------------------------- Core 3.99964 ( 99.9910% of 4) Valence 9.93766 ( 99.3766% of 10) Natural Minimal Basis 13.93730 ( 99.5521% of 14) Natural Rydberg Basis 0.06270 ( 0.4479% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.69)2p( 3.28)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.69)2p( 3.28)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 13.99313 0.00687 2 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99964 ( 99.991% of 4) Valence Lewis 9.99349 ( 99.935% of 10) ================== ============================ Total Lewis 13.99313 ( 99.951% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00687 ( 0.049% of 14) ================== ============================ Total non-Lewis 0.00687 ( 0.049% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 31.29%)p 2.19( 68.58%)d 0.00( 0.13%) 0.0000 -0.5471 0.1164 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8267 0.0486 0.0000 0.0000 0.0000 0.0000 -0.0355 ( 50.00%) 0.7071* N 2 s( 31.29%)p 2.19( 68.58%)d 0.00( 0.13%) 0.0000 -0.5471 0.1164 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.8267 -0.0486 0.0000 0.0000 0.0000 0.0000 -0.0355 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0587 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0587 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( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0126 0.0000 0.0000 0.0000 0.0000 -0.0587 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0587 0.0000 0.0000 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99982) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99675) LP ( 1) N 1 s( 69.95%)p 0.43( 30.03%)d 0.00( 0.02%) -0.0002 0.8355 0.0381 -0.0001 0.0000 0.0000 0.0000 0.0000 0.5478 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.0124 7. (1.99675) LP ( 1) N 2 s( 69.95%)p 0.43( 30.03%)d 0.00( 0.02%) -0.0002 0.8355 0.0381 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.5478 0.0134 0.0000 0.0000 0.0000 0.0000 -0.0124 8. (0.00342) RY*( 1) N 1 s( 33.66%)p 1.97( 66.32%)d 0.00( 0.02%) 0.0000 0.0495 0.5777 0.0191 0.0000 0.0000 0.0000 0.0000 -0.0955 0.8087 0.0000 0.0000 0.0000 0.0000 0.0141 9. (0.00001) RY*( 2) N 1 s( 0.78%)p 0.19( 0.15%)d99.99( 99.07%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00001) RY*( 5) N 1 s( 65.11%)p 0.54( 34.89%)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( 0.34%)d99.99( 99.66%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 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( 99.20%)p 0.00( 0.03%)d 0.01( 0.77%) 18. (0.00342) RY*( 1) N 2 s( 33.66%)p 1.97( 66.32%)d 0.00( 0.02%) 0.0000 0.0495 0.5777 0.0191 0.0000 0.0000 0.0000 0.0000 0.0955 -0.8087 0.0000 0.0000 0.0000 0.0000 0.0141 19. (0.00001) RY*( 2) N 2 s( 0.78%)p 0.19( 0.15%)d99.99( 99.07%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 5) N 2 s( 65.11%)p 0.54( 34.89%)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( 0.34%)d99.99( 99.66%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 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( 99.20%)p 0.00( 0.03%)d 0.01( 0.77%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 31.29%)p 2.19( 68.58%)d 0.00( 0.13%) ( 50.00%) -0.7071* N 2 s( 31.29%)p 2.19( 68.58%)d 0.00( 0.13%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 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 4. CR ( 1) N 1 / 18. RY*( 1) N 2 2.71 15.02 0.180 5. CR ( 1) N 2 / 8. RY*( 1) N 1 2.71 15.02 0.180 6. LP ( 1) N 1 / 18. RY*( 1) N 2 3.97 1.38 0.066 7. LP ( 1) N 2 / 8. RY*( 1) N 1 3.97 1.38 0.066 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 -1.06624 2. BD ( 2) N 1 - N 2 2.00000 -0.43225 3. BD ( 3) N 1 - N 2 2.00000 -0.43225 4. CR ( 1) N 1 1.99982 -14.30422 18(v) 5. CR ( 1) N 2 1.99982 -14.30422 8(v) 6. LP ( 1) N 1 1.99675 -0.66094 18(v) 7. LP ( 1) N 2 1.99675 -0.66094 8(v) 8. RY*( 1) N 1 0.00342 0.71504 9. RY*( 2) N 1 0.00001 2.45443 10. RY*( 3) N 1 0.00000 0.67770 11. RY*( 4) N 1 0.00000 0.67770 12. RY*( 5) N 1 0.00001 0.76307 13. RY*( 6) N 1 0.00000 1.68201 14. RY*( 7) N 1 0.00000 1.96453 15. RY*( 8) N 1 0.00000 1.96453 16. RY*( 9) N 1 0.00000 1.68201 17. RY*( 10) N 1 0.00000 3.34533 18. RY*( 1) N 2 0.00342 0.71504 19. RY*( 2) N 2 0.00001 2.45443 20. RY*( 3) N 2 0.00000 0.67770 21. RY*( 4) N 2 0.00000 0.67770 22. RY*( 5) N 2 0.00001 0.76307 23. RY*( 6) N 2 0.00000 1.68201 24. RY*( 7) N 2 0.00000 1.96453 25. RY*( 8) N 2 0.00000 1.96453 26. RY*( 9) N 2 0.00000 1.68201 27. RY*( 10) N 2 0.00000 3.34533 28. BD*( 1) N 1 - N 2 0.00000 0.62586 29. BD*( 2) N 1 - N 2 0.00000 -0.03984 30. BD*( 3) N 1 - N 2 0.00000 -0.03984 ------------------------------- Total Lewis 13.99313 ( 99.9509%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00687 ( 0.0490%) ------------------------------- 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 -0.220432331 2 7 0.000000000 0.000000000 0.220432331 ------------------------------------------------------------------- Cartesian Forces: Max 0.220432331 RMS 0.127266666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.220432331 RMS 0.220432331 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 0.99293 ITU= 0 Eigenvalues --- 0.99293 RFO step: Lambda=-4.67363863D-02 EMin= 9.92933482D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.01202147 Iteration 2 RMS(Cart)= 0.00850046 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.49D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28923 -0.22043 0.00000 -0.21202 -0.21202 2.07721 Item Value Threshold Converged? Maximum Force 0.220432 0.000450 NO RMS Force 0.220432 0.000300 NO Maximum Displacement 0.106011 0.001800 NO RMS Displacement 0.149922 0.001200 NO Predicted change in Energy=-2.441867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.549606 2 7 0 0.000000 0.000000 -0.549606 --------------------------------------------------------------------- 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 0.549606 2 7 0 0.000000 0.000000 -0.549606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.7394354 59.7394354 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 23.5893440220 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= 6.17D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\Sofia_Patri_744_N2_opt_3.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=992589. 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) = -109.524014328 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0093 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 0.019453972 2 7 0.000000000 0.000000000 -0.019453972 ------------------------------------------------------------------- Cartesian Forces: Max 0.019453972 RMS 0.011231756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019453972 RMS 0.019453972 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= -2.49D-02 DEPred=-2.44D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D-01 6.3606D-01 Trust test= 1.02D+00 RLast= 2.12D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.13142 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.13142 RFO step: Lambda= 0.00000000D+00 EMin= 1.13142460D+00 Quartic linear search produced a step of -0.05670. Iteration 1 RMS(Cart)= 0.00850006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.68D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07721 0.01945 0.01202 0.00000 0.01202 2.08923 Item Value Threshold Converged? Maximum Force 0.019454 0.000450 NO RMS Force 0.019454 0.000300 NO Maximum Displacement 0.006010 0.001800 NO RMS Displacement 0.008500 0.001200 NO Predicted change in Energy=-1.521076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552786 2 7 0 0.000000 0.000000 -0.552786 --------------------------------------------------------------------- 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 0.552786 2 7 0 0.000000 0.000000 -0.552786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0539623 59.0539623 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 23.4536169827 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\Sofia_Patri_744_N2_opt_3.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=992589. 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) = -109.524129057 A.U. after 6 cycles NFock= 6 Conv=0.22D-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 -0.000217057 2 7 0.000000000 0.000000000 0.000217057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217057 RMS 0.000125318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000217057 RMS 0.000217057 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.15D-04 DEPred=-1.52D-04 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.6063D-02 Trust test= 7.54D-01 RLast= 1.20D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.63640 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.63640 RFO step: Lambda= 0.00000000D+00 EMin= 1.63640326D+00 Quartic linear search produced a step of -0.01129. Iteration 1 RMS(Cart)= 0.00009593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.15D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08923 -0.00022 -0.00014 0.00000 -0.00014 2.08909 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.438808D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552786 2 7 0 0.000000 0.000000 -0.552786 --------------------------------------------------------------------- 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 0.552786 2 7 0 0.000000 0.000000 -0.552786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0539623 59.0539623 ********************************************************************** 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 -- -14.44678 -14.44514 -1.12379 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41363 0.59107 0.60592 Alpha virt. eigenvalues -- 0.60592 0.64005 0.75115 0.75115 0.78511 Alpha virt. eigenvalues -- 1.23884 1.44994 1.44994 1.54794 1.54794 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40427 2.59362 2.59362 Alpha virt. eigenvalues -- 2.81659 3.28938 3.58812 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44514 -1.12379 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 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 -0.22968 0.21416 0.00000 6 3S 0.00196 0.00542 0.19063 0.53485 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 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 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 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 0.22968 0.21416 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53485 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05972 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 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16828 0.00000 0.00000 -0.03236 -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 -0.03236 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 0.01091 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 -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01091 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 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 21 3S -0.04368 0.43438 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 0.87707 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 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 0.88937 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96482 6 3S 0.98352 7 3PX 0.34579 8 3PY 0.34579 9 3PZ 0.19769 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88937 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96482 21 3S 0.98352 22 3PX 0.34579 23 3PY 0.34579 24 3PZ 0.19769 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450414 0.549586 2 N 0.549586 6.450414 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): = 38.8493 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0386 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= -8.0065 YYYY= -8.0065 ZZZZ= -30.5699 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0692 YYZZ= -6.0692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345361698267D+01 E-N=-3.026311803194D+02 KE= 1.084736435803D+02 Symmetry AG KE= 5.302653486897D+01 Symmetry B1G KE= 1.382630317819D-34 Symmetry B2G KE= 1.607353360131D-32 Symmetry B3G KE= 7.490664955328D-34 Symmetry AU KE= 4.500188680201D-34 Symmetry B1U KE= 4.865769547537D+01 Symmetry B2U KE= 3.394706617976D+00 Symmetry B3U KE= 3.394706617976D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446782 21.954612 2 (SGU)--O -14.445136 21.970867 3 (SGG)--O -1.123790 2.539734 4 (SGU)--O -0.553443 2.357981 5 (PIU)--O -0.462376 1.697353 6 (PIU)--O -0.462376 1.697353 7 (SGG)--O -0.426872 2.018921 8 (PIG)--V -0.024155 2.078671 9 (PIG)--V -0.024155 2.078671 10 (SGU)--V 0.413626 1.621860 11 (SGG)--V 0.591070 1.502044 12 (PIU)--V 0.605916 2.341545 13 (PIU)--V 0.605916 2.341545 14 (SGG)--V 0.640050 2.074516 15 (PIG)--V 0.751146 2.680709 16 (PIG)--V 0.751146 2.680709 17 (SGU)--V 0.785112 3.559827 18 (SGU)--V 1.238840 2.872451 19 (DLTG)--V 1.449935 2.592499 20 (DLTG)--V 1.449935 2.592499 21 (PIU)--V 1.547936 2.994268 22 (PIU)--V 1.547936 2.994268 23 (DLTU)--V 1.938967 3.095214 24 (DLTU)--V 1.938968 3.095214 25 (SGG)--V 2.404274 4.077825 26 (PIG)--V 2.593622 3.925140 27 (PIG)--V 2.593622 3.925140 28 (SGU)--V 2.816587 5.872078 29 (SGG)--V 3.289385 8.513082 30 (SGU)--V 3.588123 9.618586 Total kinetic energy from orbitals= 1.084736435803D+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_opt_1 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 -14.23061 2 N 1 S Val( 2S) 1.62486 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37464 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34163 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05431 13 N 1 dyz Ryd( 3d) 0.00455 2.05431 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55309 16 N 2 S Cor( 1S) 1.99975 -14.23061 17 N 2 S Val( 2S) 1.62486 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37464 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34163 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05431 28 N 2 dyz Ryd( 3d) 0.00455 2.05431 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55309 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08587 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91413 ( 99.3866% of 14) Natural Rydberg Basis 0.08587 ( 0.6134% 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 13.98686 0.01314 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 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 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 0.01314 ( 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( 61.83%)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( 61.83%)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 -0.0674 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 0.0674 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 -0.0674 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 0.0674 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. (1.99368) LP ( 1) N 1 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6033 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6033 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 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( 8.17%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 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( 8.17%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)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 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 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 -1.24048 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23130 18(v) 5. CR ( 1) N 2 1.99975 -14.23130 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73199 9. RY*( 2) N 1 0.00004 1.44202 10. RY*( 3) N 1 0.00000 0.67428 11. RY*( 4) N 1 0.00000 0.67428 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05047 15. RY*( 8) N 1 0.00000 2.05047 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91868 18. RY*( 1) N 2 0.00653 0.73199 19. RY*( 2) N 2 0.00004 1.44202 20. RY*( 3) N 2 0.00000 0.67428 21. RY*( 4) N 2 0.00000 0.67428 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05047 25. RY*( 8) N 2 0.00000 2.05047 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91868 28. BD*( 1) N 1 - N 2 0.00000 0.89813 29. BD*( 2) N 1 - N 2 0.00000 0.02497 30. BD*( 3) N 1 - N 2 0.00000 0.02497 ------------------------------- Total Lewis 13.98686 ( 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-SKCH-135-022|FOpt|RB3LYP|6-31G(d,p)|N2|SP3418|28 -Feb-2019|0||# freq Rb3lyp/6-31g(d,p) opt pop=(full,nbo)||N2_opt_1||0, 1|N,0.,0.,0.5527864474|N,0.,0.,-0.5527864474||Version=EM64W-G09RevD.01 |State=1-SGG|HF=-109.5241291|RMSD=2.245e-009|RMSF=1.253e-004|Dipole=0. ,0.,0.|Quadrupole=0.3861028,0.3861028,-0.7722056,0.,0.,0.|PG=D*H [C*(N 1.N1)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 11:41:18 2019. 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=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\Sofia_Patri_744_N2_opt_3.chk" -------- N2_opt_1 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5527864474 N,0,0.,0.,-0.5527864474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 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 0.552786 2 7 0 0.000000 0.000000 -0.552786 --------------------------------------------------------------------- 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 0.552786 2 7 0 0.000000 0.000000 -0.552786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0539623 59.0539623 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 23.4536169827 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\Sofia_Patri_744_N2_opt_3.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=992589. 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) = -109.524129057 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=970195. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.13D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.33D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.54D-07 2.02D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.86D-10 6.62D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.14D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44678 -14.44514 -1.12379 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41363 0.59107 0.60592 Alpha virt. eigenvalues -- 0.60592 0.64005 0.75115 0.75115 0.78511 Alpha virt. eigenvalues -- 1.23884 1.44994 1.44994 1.54794 1.54794 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40427 2.59362 2.59362 Alpha virt. eigenvalues -- 2.81659 3.28938 3.58812 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44514 -1.12379 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 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 -0.22968 0.21416 0.00000 6 3S 0.00196 0.00542 0.19063 0.53485 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23423 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 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 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 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 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 0.22968 0.21416 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53485 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23423 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 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 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 -- -0.46238 -0.42687 -0.02415 -0.02415 0.41363 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24495 3 2PX 0.00000 0.00000 0.00000 0.50484 0.00000 4 2PY 0.45359 0.00000 0.50484 0.00000 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12340 6 3S 0.00000 0.34073 0.00000 0.00000 3.85202 7 3PX 0.00000 0.00000 0.00000 0.55949 0.00000 8 3PY 0.23423 0.00000 0.55949 0.00000 0.00000 9 3PZ 0.00000 0.19463 0.00000 0.00000 -2.58315 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 0.04680 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01323 0.00000 15 4YZ -0.03878 0.00000 0.01323 0.00000 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24495 18 2PX 0.00000 0.00000 0.00000 -0.50484 0.00000 19 2PY 0.45359 0.00000 -0.50484 0.00000 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12340 21 3S 0.00000 0.34073 0.00000 0.00000 -3.85202 22 3PX 0.00000 0.00000 0.00000 -0.55949 0.00000 23 3PY 0.23423 0.00000 -0.55949 0.00000 0.00000 24 3PZ 0.00000 -0.19463 0.00000 0.00000 -2.58315 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 -0.04680 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01323 0.00000 30 4YZ 0.03878 0.00000 0.01323 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59107 0.60592 0.60592 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45998 0.00000 0.00000 -0.73276 0.00000 3 2PX 0.00000 0.63287 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.63287 0.00000 -0.68547 5 2PZ -0.36274 0.00000 0.00000 -0.37663 0.00000 6 3S -0.31165 0.00000 0.00000 1.03739 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.62768 0.00000 1.21677 9 3PZ 0.89032 0.00000 0.00000 0.38370 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 12 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.08311 0.00000 -0.04691 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45998 0.00000 0.00000 -0.73276 0.00000 18 2PX 0.00000 0.63287 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.63287 0.00000 0.68547 20 2PZ 0.36274 0.00000 0.00000 0.37663 0.00000 21 3S -0.31165 0.00000 0.00000 1.03739 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.62768 0.00000 -1.21677 24 3PZ -0.89032 0.00000 0.00000 -0.38370 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 27 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.08311 0.00000 -0.04691 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78511 1.23884 1.44994 1.44994 1 1 N 1S 0.00000 -0.06535 -0.02258 0.00000 0.00000 2 2S 0.00000 -0.24413 -1.27265 0.00000 0.00000 3 2PX -0.68547 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72861 0.28301 0.00000 0.00000 6 3S 0.00000 1.24124 6.89616 0.00000 0.00000 7 3PX 1.21677 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01643 -3.12421 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23156 0.56506 0.00000 11 4YY 0.00000 -0.01367 -0.23156 -0.56506 0.00000 12 4ZZ 0.00000 -0.31290 0.01050 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.65247 14 4XZ -0.04691 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 0.06535 0.02258 0.00000 0.00000 17 2S 0.00000 0.24413 1.27265 0.00000 0.00000 18 2PX 0.68547 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72861 0.28301 0.00000 0.00000 21 3S 0.00000 -1.24124 -6.89616 0.00000 0.00000 22 3PX -1.21677 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01643 -3.12421 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23156 0.56506 0.00000 26 4YY 0.00000 0.01367 0.23156 -0.56506 0.00000 27 4ZZ 0.00000 0.31290 -0.01050 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.65247 29 4XZ -0.04691 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54794 1.54794 1.93897 1.93897 2.40427 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.00000 0.26225 0.00000 0.00000 0.00000 4 2PY 0.26225 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33729 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 7 3PX 0.00000 -0.05544 0.00000 0.00000 0.00000 8 3PY -0.05544 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56331 10 4XX 0.00000 0.00000 0.67399 0.00000 0.66671 11 4YY 0.00000 0.00000 -0.67399 0.00000 0.66671 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.00000 0.77825 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 0.12544 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.00000 0.26225 0.00000 0.00000 0.00000 19 2PY 0.26225 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33729 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 22 3PX 0.00000 -0.05544 0.00000 0.00000 0.00000 23 3PY -0.05544 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56331 25 4XX 0.00000 0.00000 -0.67399 0.00000 0.66671 26 4YY 0.00000 0.00000 0.67399 0.00000 0.66671 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 0.00000 -0.77825 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 -- 2.59362 2.59362 2.81659 3.28938 3.58812 1 1 N 1S 0.00000 0.00000 0.00110 -0.24615 -0.35226 2 2S 0.00000 0.00000 0.43762 1.27458 0.54808 3 2PX 0.00000 -0.23446 0.00000 0.00000 0.00000 4 2PY -0.23446 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08721 -0.13974 0.41620 6 3S 0.00000 0.00000 3.22481 0.81717 3.95446 7 3PX 0.00000 -0.48344 0.00000 0.00000 0.00000 8 3PY -0.48344 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72700 0.05296 -1.23962 10 4XX 0.00000 0.00000 -0.49821 -0.79692 -1.08153 11 4YY 0.00000 0.00000 -0.49821 -0.79692 -1.08153 12 4ZZ 0.00000 0.00000 1.34848 -1.09195 -1.19449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.10791 0.00000 0.00000 0.00000 15 4YZ 1.10791 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00110 -0.24615 0.35226 17 2S 0.00000 0.00000 -0.43762 1.27458 -0.54808 18 2PX 0.00000 0.23446 0.00000 0.00000 0.00000 19 2PY 0.23446 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08721 0.13974 0.41620 21 3S 0.00000 0.00000 -3.22481 0.81717 -3.95446 22 3PX 0.00000 0.48344 0.00000 0.00000 0.00000 23 3PY 0.48344 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72700 -0.05296 -1.23962 25 4XX 0.00000 0.00000 0.49821 -0.79692 1.08153 26 4YY 0.00000 0.00000 0.49821 -0.79692 1.08153 27 4ZZ 0.00000 0.00000 -1.34848 -1.09195 1.19449 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.10791 0.00000 0.00000 0.00000 30 4YZ 1.10791 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61853 6 3S -0.25414 0.56012 0.00000 0.00000 0.45425 7 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21249 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 -0.05049 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 -0.01900 0.00000 0.00000 0.08567 17 2S -0.01900 0.02857 0.00000 0.00000 -0.20254 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08567 0.20254 0.00000 0.00000 -0.43505 21 3S 0.05657 -0.15707 0.00000 0.00000 -0.00388 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16695 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 0.00000 0.00000 0.00903 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 0.87707 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 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 0.05657 0.00000 0.00000 0.00916 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21249 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21249 0.00000 0.00000 20 2PZ 0.00388 0.00000 0.00000 -0.16695 -0.00903 21 3S -0.26730 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10973 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10973 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07011 -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 -0.00782 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 -0.00903 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 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61853 21 3S -0.25414 0.56012 0.00000 0.00000 -0.45425 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 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 0.05049 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 0.87707 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 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 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 6 3S -0.04368 0.43438 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 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05126 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05126 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05972 0.00000 0.00000 0.00092 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 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 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 0.87707 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 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 -0.05972 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 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16828 0.00000 0.00000 -0.03236 -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 -0.03236 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 0.01091 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 -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01091 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 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 21 3S -0.04368 0.43438 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 0.87707 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 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 0.88937 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96482 6 3S 0.98352 7 3PX 0.34579 8 3PY 0.34579 9 3PZ 0.19769 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88937 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96482 21 3S 0.98352 22 3PX 0.34579 23 3PY 0.34579 24 3PZ 0.19769 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450414 0.549586 2 N 0.549586 6.450414 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): = 38.8493 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0386 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= -8.0065 YYYY= -8.0065 ZZZZ= -30.5699 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0692 YYZZ= -6.0692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345361698267D+01 E-N=-3.026311803194D+02 KE= 1.084736435803D+02 Symmetry AG KE= 5.302653486897D+01 Symmetry B1G KE= 1.382630317819D-34 Symmetry B2G KE= 8.804798221714D-33 Symmetry B3G KE= 1.297604160816D-32 Symmetry AU KE= 4.500188680201D-34 Symmetry B1U KE= 4.865769547537D+01 Symmetry B2U KE= 3.394706617976D+00 Symmetry B3U KE= 3.394706617976D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446782 21.954612 2 (SGU)--O -14.445136 21.970867 3 (SGG)--O -1.123790 2.539734 4 (SGU)--O -0.553443 2.357981 5 (PIU)--O -0.462376 1.697353 6 (PIU)--O -0.462376 1.697353 7 (SGG)--O -0.426872 2.018921 8 (PIG)--V -0.024155 2.078671 9 (PIG)--V -0.024155 2.078671 10 (SGU)--V 0.413626 1.621860 11 (SGG)--V 0.591070 1.502044 12 (PIU)--V 0.605916 2.341545 13 (PIU)--V 0.605916 2.341545 14 (SGG)--V 0.640050 2.074516 15 (PIG)--V 0.751146 2.680709 16 (PIG)--V 0.751146 2.680709 17 (SGU)--V 0.785112 3.559827 18 (SGU)--V 1.238840 2.872451 19 (DLTG)--V 1.449935 2.592499 20 (DLTG)--V 1.449935 2.592499 21 (PIU)--V 1.547936 2.994268 22 (PIU)--V 1.547936 2.994268 23 (DLTU)--V 1.938967 3.095214 24 (DLTU)--V 1.938968 3.095214 25 (SGG)--V 2.404274 4.077825 26 (PIG)--V 2.593622 3.925140 27 (PIG)--V 2.593622 3.925140 28 (SGU)--V 2.816587 5.872078 29 (SGG)--V 3.289385 8.513082 30 (SGU)--V 3.588123 9.618586 Total kinetic energy from orbitals= 1.084736435803D+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 27.346 ******************************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_opt_1 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 -14.23061 2 N 1 S Val( 2S) 1.62486 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37464 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34163 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05431 13 N 1 dyz Ryd( 3d) 0.00455 2.05431 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55309 16 N 2 S Cor( 1S) 1.99975 -14.23061 17 N 2 S Val( 2S) 1.62486 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37464 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34163 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05431 28 N 2 dyz Ryd( 3d) 0.00455 2.05431 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55309 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08587 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91413 ( 99.3866% of 14) Natural Rydberg Basis 0.08587 ( 0.6134% 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 13.98686 0.01314 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 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 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 0.01314 ( 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( 61.83%)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( 61.83%)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 -0.0674 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 0.0674 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 -0.0674 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 0.0674 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. (1.99368) LP ( 1) N 1 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6033 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6033 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 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( 8.17%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 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( 8.17%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)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 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 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 -1.24048 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23130 18(v) 5. CR ( 1) N 2 1.99975 -14.23130 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73199 9. RY*( 2) N 1 0.00004 1.44202 10. RY*( 3) N 1 0.00000 0.67428 11. RY*( 4) N 1 0.00000 0.67428 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05047 15. RY*( 8) N 1 0.00000 2.05047 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91868 18. RY*( 1) N 2 0.00653 0.73199 19. RY*( 2) N 2 0.00004 1.44202 20. RY*( 3) N 2 0.00000 0.67428 21. RY*( 4) N 2 0.00000 0.67428 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05047 25. RY*( 8) N 2 0.00000 2.05047 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91868 28. BD*( 1) N 1 - N 2 0.00000 0.89813 29. BD*( 2) N 1 - N 2 0.00000 0.02497 30. BD*( 3) N 1 - N 2 0.00000 0.02497 ------------------------------- Total Lewis 13.98686 ( 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 --- -0.0002 0.0011 0.0012 20.4170 20.4170 2457.0247 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 -- 2457.0247 Red. masses -- 14.0031 Frc consts -- 49.8073 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 30.56088 30.56088 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) 2.83414 Rotational constant (GHZ): 59.053962 Zero-point vibrational energy 14696.3 (Joules/Mol) 3.51249 (Kcal/Mol) Vibrational temperatures: 3535.11 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007958 Thermal correction to Enthalpy= 0.008902 Thermal correction to Gibbs Free Energy= -0.012852 Sum of electronic and zero-point Energies= -109.518532 Sum of electronic and thermal Energies= -109.516171 Sum of electronic and thermal Enthalpies= -109.515227 Sum of electronic and thermal Free Energies= -109.536981 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 0.815924D+06 5.911650 13.612076 Total V=0 0.306423D+09 8.486322 19.540478 Vib (Bot) 0.266275D-02 -2.574669 -5.928395 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 0.525997D+02 1.720984 3.962711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000217059 2 7 0.000000000 0.000000000 0.000217059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217059 RMS 0.000125319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217059 RMS 0.000217059 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 1.59957 ITU= 0 Eigenvalues --- 1.59957 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.15D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08923 -0.00022 0.00000 -0.00014 -0.00014 2.08909 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.472726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|N2|SP3418|28 -Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||N2_opt_1||0,1|N,0.,0.,0.5527864474|N,0.,0.,-0.552786447 4||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241291|RMSD=0.000e+00 0|RMSF=1.253e-004|ZeroPoint=0.0055975|Thermal=0.0079581|Dipole=0.,0.,0 .|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Po lar=6.1379153,0.,6.1379153,0.,0.,13.3338167|PG=D*H [C*(N1.N1)]|NImag=0 ||0.00011045,0.,0.00011045,0.,0.,1.59957230,-0.00011045,0.,0.,0.000110 45,0.,-0.00011045,0.,0.,0.00011045,0.,0.,-1.59957230,0.,0.,1.59957230| |0.,0.,0.00021706,0.,0.,-0.00021706|||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 11:41:42 2019.