Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6360. 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 08-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ld2416\Computational Labs\1st yr lab\Cyanide\lmd_cyani de_optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------ Cyanide_Optimisation_ldm ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0.6192 -2.12074 0. C -0.5274 -2.12074 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1466 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 0.619195 -2.120743 0.000000 2 6 0 -0.527405 -2.120743 0.000000 --------------------------------------------------------------------- Stoichiometry CN(2) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.529200 2 6 0 0.000000 0.000000 -0.617400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.4858105 59.4858105 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 19.3837805344 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.19D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 2-SG. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=994323. 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(UB3LYP) = -92.7101299024 A.U. after 16 cycles NFock= 16 Conv=0.12D-08 -V/T= 2.0080 = 0.0000 = 0.0000 = 0.5000 = 0.7571 S= 0.5035 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7571, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -14.39933 -10.30197 -0.96513 -0.49378 -0.40180 Alpha occ. eigenvalues -- -0.39012 -0.39012 Alpha virt. eigenvalues -- 0.00277 0.00277 0.28688 0.50420 0.50420 Alpha virt. eigenvalues -- 0.52143 0.62396 0.75010 0.75010 0.79388 Alpha virt. eigenvalues -- 1.23897 1.47585 1.47585 1.50858 1.50858 Alpha virt. eigenvalues -- 1.92738 1.92738 2.31388 2.54049 2.54049 Alpha virt. eigenvalues -- 2.85353 3.62012 3.88055 Beta occ. eigenvalues -- -14.39524 -10.28696 -0.94335 -0.42656 -0.38072 Beta occ. eigenvalues -- -0.38072 Beta virt. eigenvalues -- -0.24039 0.02636 0.02636 0.30512 0.51754 Beta virt. eigenvalues -- 0.51754 0.57771 0.63977 0.75261 0.75261 Beta virt. eigenvalues -- 0.83830 1.25013 1.48755 1.48755 1.55221 Beta virt. eigenvalues -- 1.55221 1.93913 1.93913 2.36649 2.57982 Beta virt. eigenvalues -- 2.57982 2.89798 3.63042 3.92199 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.39933 -10.30197 -0.96513 -0.49378 -0.40180 1 1 N 1S 0.99271 -0.00079 -0.18479 0.12168 -0.06107 2 2S 0.03484 -0.00031 0.38336 -0.27029 0.11865 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 -0.00190 -0.00003 -0.21074 -0.24016 0.48468 6 3S 0.00553 0.00088 0.31429 -0.38650 0.35581 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 -0.00088 0.00044 -0.04504 -0.11898 0.21412 10 4XX -0.00851 -0.00032 -0.01691 0.00398 0.00202 11 4YY -0.00851 -0.00032 -0.01691 0.00398 0.00202 12 4ZZ -0.00712 0.00007 0.01595 0.01947 -0.03093 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 C 1S 0.00011 0.99230 -0.14884 -0.17108 -0.04268 17 2S 0.00001 0.04948 0.29543 0.37639 0.07786 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 -0.00079 0.00044 0.22747 -0.23511 -0.45449 21 3S -0.00210 -0.00513 0.09120 0.45132 0.28953 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 -0.00110 -0.00012 -0.01865 -0.12455 -0.17008 25 4XX 0.00013 -0.01094 -0.02026 -0.01049 0.00127 26 4YY 0.00013 -0.01094 -0.02026 -0.01049 0.00127 27 4ZZ -0.00106 -0.00941 0.01948 -0.01216 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 6 7 8 9 10 O O V V V Eigenvalues -- -0.39012 -0.39012 0.00277 0.00277 0.28688 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.11132 2 2S 0.00000 0.00000 0.00000 0.00000 0.17695 3 2PX 0.46971 0.00000 0.00000 -0.47207 0.00000 4 2PY 0.00000 0.46971 -0.47207 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10460 6 3S 0.00000 0.00000 0.00000 0.00000 3.43725 7 3PX 0.25753 0.00000 0.00000 -0.57726 0.00000 8 3PY 0.00000 0.25753 -0.57726 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.50746 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.04094 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.04094 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03491 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03233 0.00000 0.00000 -0.01119 0.00000 15 4YZ 0.00000 -0.03233 -0.01119 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.05869 17 2S 0.00000 0.00000 0.00000 0.00000 0.03084 18 2PX 0.42707 0.00000 0.00000 0.48265 0.00000 19 2PY 0.00000 0.42707 0.48265 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01487 21 3S 0.00000 0.00000 0.00000 0.00000 -3.28252 22 3PX 0.20672 0.00000 0.00000 0.62408 0.00000 23 3PY 0.00000 0.20672 0.62408 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -2.60277 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00293 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00293 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02517 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02550 0.00000 0.00000 -0.03931 0.00000 30 4YZ 0.00000 0.02550 -0.03931 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.50420 0.50420 0.52143 0.62396 0.75010 1 1 N 1S 0.00000 0.00000 0.03884 0.05125 0.00000 2 2S 0.00000 0.00000 -0.24042 -0.11579 0.00000 3 2PX 0.00000 -0.18689 0.00000 0.00000 0.00000 4 2PY -0.18689 0.00000 0.00000 0.00000 -0.93830 5 2PZ 0.00000 0.00000 -0.16264 -0.43784 0.00000 6 3S 0.00000 0.00000 -0.54550 -0.69597 0.00000 7 3PX 0.00000 0.03263 0.00000 0.00000 0.00000 8 3PY 0.03263 0.00000 0.00000 0.00000 1.36938 9 3PZ 0.00000 0.00000 0.79479 1.58284 0.00000 10 4XX 0.00000 0.00000 -0.03827 -0.04968 0.00000 11 4YY 0.00000 0.00000 -0.03827 -0.04968 0.00000 12 4ZZ 0.00000 0.00000 -0.04028 0.00015 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.07908 0.00000 0.00000 0.00000 15 4YZ 0.07908 0.00000 0.00000 0.00000 0.00940 16 2 C 1S 0.00000 0.00000 0.03359 0.00709 0.00000 17 2S 0.00000 0.00000 -0.92869 1.00662 0.00000 18 2PX 0.00000 -0.96639 0.00000 0.00000 0.00000 19 2PY -0.96639 0.00000 0.00000 0.00000 0.29365 20 2PZ 0.00000 0.00000 0.71315 0.26524 0.00000 21 3S 0.00000 0.00000 2.00734 0.21573 0.00000 22 3PX 0.00000 1.12370 0.00000 0.00000 0.00000 23 3PY 1.12370 0.00000 0.00000 0.00000 -0.79052 24 3PZ 0.00000 0.00000 -0.20727 0.16292 0.00000 25 4XX 0.00000 0.00000 -0.06117 0.02708 0.00000 26 4YY 0.00000 0.00000 -0.06117 0.02708 0.00000 27 4ZZ 0.00000 0.00000 -0.09619 0.14411 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02801 0.00000 0.00000 0.00000 30 4YZ -0.02801 0.00000 0.00000 0.00000 -0.07625 16 17 18 19 20 V V V V V Eigenvalues -- 0.75010 0.79388 1.23897 1.47585 1.47585 1 1 N 1S 0.00000 -0.07361 -0.05939 0.00000 0.00000 2 2S 0.00000 -0.33518 -1.73153 0.00000 0.00000 3 2PX -0.93830 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72120 0.28278 0.00000 0.00000 6 3S 0.00000 1.47364 6.58367 0.00000 0.00000 7 3PX 1.36938 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.21048 -2.45929 0.00000 0.00000 10 4XX 0.00000 -0.02440 -0.22933 0.00000 0.52186 11 4YY 0.00000 -0.02440 -0.22933 0.00000 -0.52186 12 4ZZ 0.00000 -0.36514 -0.20148 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.60259 0.00000 14 4XZ 0.00940 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.07281 -0.04084 0.00000 0.00000 17 2S 0.00000 -0.52348 0.42779 0.00000 0.00000 18 2PX 0.29365 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.71517 0.11966 0.00000 0.00000 21 3S 0.00000 -0.49247 -4.95829 0.00000 0.00000 22 3PX -0.79052 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.05631 -2.65074 0.00000 0.00000 25 4XX 0.00000 -0.11590 0.13390 0.00000 0.61593 26 4YY 0.00000 -0.11590 0.13390 0.00000 -0.61593 27 4ZZ 0.00000 0.22849 -0.22508 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.71122 0.00000 29 4XZ -0.07625 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 V V V V V Eigenvalues -- 1.50858 1.50858 1.92738 1.92738 2.31388 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06916 2 2S 0.00000 0.00000 0.00000 0.00000 -0.80361 3 2PX -0.24082 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.24082 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.57695 6 3S 0.00000 0.00000 0.00000 0.00000 1.36660 7 3PX 0.00567 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00567 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.95221 10 4XX 0.00000 0.00000 0.00000 0.70400 -0.43782 11 4YY 0.00000 0.00000 0.00000 -0.70400 -0.43782 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.42771 13 4XY 0.00000 0.00000 0.81291 0.00000 0.00000 14 4XZ -0.56219 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.56219 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.12027 17 2S 0.00000 0.00000 0.00000 0.00000 -0.12305 18 2PX -0.23804 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.23804 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05719 21 3S 0.00000 0.00000 0.00000 0.00000 -0.45761 22 3PX 0.11238 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.11238 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01272 25 4XX 0.00000 0.00000 0.00000 -0.62336 -0.63315 26 4YY 0.00000 0.00000 0.00000 0.62336 -0.63315 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.79869 28 4XY 0.00000 0.00000 -0.71980 0.00000 0.00000 29 4XZ 0.64350 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.64350 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.54049 2.54049 2.85353 3.62012 3.88055 1 1 N 1S 0.00000 0.00000 -0.03634 -0.46761 0.13099 2 2S 0.00000 0.00000 0.11041 1.02114 0.13904 3 2PX 0.00000 -0.17658 0.00000 0.00000 0.00000 4 2PY -0.17658 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.95162 0.22243 -0.44685 6 3S 0.00000 0.00000 3.00155 4.23678 -1.25029 7 3PX 0.00000 -0.44498 0.00000 0.00000 0.00000 8 3PY -0.44498 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.62036 -1.10319 0.22976 10 4XX 0.00000 0.00000 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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 -0.00118 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00118 16 17 18 19 20 16 2 C 1S 1.02899 17 2S -0.04112 0.18008 18 2PX 0.00000 0.00000 0.15510 19 2PY 0.00000 0.00000 0.00000 0.15510 20 2PZ -0.02853 0.05767 0.00000 0.00000 0.05153 21 3S -0.07553 0.14386 0.00000 0.00000 0.01146 22 3PX 0.00000 0.00000 0.07391 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07391 0.00000 24 3PZ 0.00777 -0.01704 0.00000 0.00000 -0.00252 25 4XX -0.00648 -0.00718 0.00000 0.00000 -0.00402 26 4YY -0.00648 -0.00718 0.00000 0.00000 -0.00402 27 4ZZ -0.00717 -0.00514 0.00000 0.00000 0.00403 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01411 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01411 0.00000 21 22 23 24 25 21 3S 0.15459 22 3PX 0.00000 0.03522 23 3PY 0.00000 0.00000 0.03522 24 3PZ -0.01698 0.00000 0.00000 0.00190 25 4XX -0.00342 0.00000 0.00000 0.00048 0.00045 26 4YY -0.00342 0.00000 0.00000 0.00048 0.00045 27 4ZZ -0.00972 0.00000 0.00000 0.00096 -0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00672 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00672 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00045 27 4ZZ -0.00004 0.00116 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00128 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07710 2 2S -0.03402 0.46786 3 2PX 0.00000 0.00000 0.46174 4 2PY 0.00000 0.00000 0.00000 0.46174 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52087 6 3S -0.04303 0.42533 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13450 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13450 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11470 10 4XX -0.00053 -0.00826 0.00000 0.00000 0.00000 11 4YY -0.00053 -0.00826 0.00000 0.00000 0.00000 12 4ZZ -0.00044 -0.00794 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 C 1S 0.00000 -0.00073 0.00000 0.00000 -0.00720 17 2S -0.00088 0.01038 0.00000 0.00000 0.08658 18 2PX 0.00000 0.00000 0.05829 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05829 0.00000 20 2PZ -0.00613 0.06830 0.00000 0.00000 0.08665 21 3S 0.00351 -0.04792 0.00000 0.00000 0.02995 22 3PX 0.00000 0.00000 0.04228 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04228 0.00000 24 3PZ -0.00069 0.00652 0.00000 0.00000 0.00215 25 4XX 0.00001 -0.00108 0.00000 0.00000 -0.00179 26 4YY 0.00001 -0.00108 0.00000 0.00000 -0.00179 27 4ZZ -0.00141 0.01087 0.00000 0.00000 -0.00303 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00764 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00764 0.00000 6 7 8 9 10 6 3S 0.76731 7 3PX 0.00000 0.14534 8 3PY 0.00000 0.00000 0.14534 9 3PZ 0.00000 0.00000 0.00000 0.09763 10 4XX -0.00705 0.00000 0.00000 0.00000 0.00063 11 4YY -0.00705 0.00000 0.00000 0.00000 0.00021 12 4ZZ -0.02260 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 C 1S 0.00313 0.00000 0.00000 -0.00842 0.00001 17 2S -0.04169 0.00000 0.00000 0.06842 -0.00119 18 2PX 0.00000 0.06979 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06979 0.00000 0.00000 20 2PZ 0.02751 0.00000 0.00000 0.01303 -0.00191 21 3S -0.13847 0.00000 0.00000 0.03940 -0.00014 22 3PX 0.00000 0.06709 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06709 0.00000 0.00000 24 3PZ -0.00097 0.00000 0.00000 -0.00094 -0.00014 25 4XX -0.00162 0.00000 0.00000 -0.00202 0.00008 26 4YY -0.00162 0.00000 0.00000 -0.00202 0.00003 27 4ZZ 0.01350 0.00000 0.00000 -0.00219 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00368 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00368 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00063 12 4ZZ -0.00009 0.00363 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00213 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00213 16 2 C 1S 0.00001 -0.00155 0.00000 0.00000 0.00000 17 2S -0.00119 0.01156 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00791 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00791 20 2PZ -0.00191 0.00655 0.00000 0.00000 0.00000 21 3S -0.00014 0.00778 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00226 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00226 24 3PZ -0.00014 0.00027 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00023 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00023 0.00000 0.00000 0.00000 27 4ZZ -0.00013 -0.00051 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 0.00085 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 16 17 18 19 20 16 2 C 1S 2.06688 17 2S -0.02272 0.41754 18 2PX 0.00000 0.00000 0.33749 19 2PY 0.00000 0.00000 0.00000 0.33749 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36511 21 3S -0.03386 0.29483 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09241 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09241 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05687 25 4XX -0.00099 -0.01247 0.00000 0.00000 0.00000 26 4YY -0.00099 -0.01247 0.00000 0.00000 0.00000 27 4ZZ -0.00137 -0.00314 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 0.45045 22 3PX 0.00000 0.07795 23 3PY 0.00000 0.00000 0.07795 24 3PZ 0.00000 0.00000 0.00000 0.04669 25 4XX -0.00604 0.00000 0.00000 0.00000 0.00110 26 4YY -0.00604 0.00000 0.00000 0.00000 0.00037 27 4ZZ -0.00841 0.00000 0.00000 0.00000 -0.00007 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 0.00110 27 4ZZ -0.00007 0.00177 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00193 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00193 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99297 0.99642 0.99654 -0.00012 2 2S 0.87996 0.44122 0.43873 0.00249 3 2PX 0.70446 0.33792 0.36654 -0.02862 4 2PY 0.70446 0.33792 0.36654 -0.02862 5 2PZ 0.82710 0.51581 0.31129 0.20451 6 3S 0.97266 0.49844 0.47422 0.02423 7 3PX 0.42039 0.19907 0.22133 -0.02226 8 3PY 0.42039 0.19907 0.22133 -0.02226 9 3PZ 0.31759 0.16360 0.15399 0.00962 10 4XX -0.01849 -0.01058 -0.00791 -0.00267 11 4YY -0.01849 -0.01058 -0.00791 -0.00267 12 4ZZ -0.00388 0.00145 -0.00533 0.00678 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01316 0.00664 0.00651 0.00013 15 4YZ 0.01316 0.00664 0.00651 0.00013 16 2 C 1S 1.99220 0.99632 0.99588 0.00045 17 2S 0.79356 0.44441 0.34915 0.09526 18 2PX 0.56590 0.30123 0.26467 0.03656 19 2PY 0.56590 0.30123 0.26467 0.03656 20 2PZ 0.61406 0.49355 0.12052 0.37303 21 3S 0.58490 0.39454 0.19037 0.20417 22 3PX 0.28200 0.14960 0.13240 0.01720 23 3PY 0.28200 0.14960 0.13240 0.01720 24 3PZ 0.10962 0.09714 0.01249 0.08465 25 4XX -0.02472 -0.01427 -0.01045 -0.00382 26 4YY -0.02472 -0.01427 -0.01045 -0.00382 27 4ZZ 0.00569 0.00679 -0.00111 0.00790 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01410 0.00554 0.00855 -0.00301 30 4YZ 0.01410 0.00554 0.00855 -0.00301 Condensed to atoms (all electrons): 1 2 1 N 6.492739 0.732689 2 C 0.732689 5.041883 Atomic-Atomic Spin Densities. 1 2 1 N 0.114680 0.025989 2 C 0.025989 0.833342 Mulliken charges and spin densities: 1 2 1 N -0.225428 0.140669 2 C 0.225428 0.859331 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.225428 0.140669 2 C 0.225428 0.859331 Electronic spatial extent (au): = 38.4953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3081 Tot= 1.3081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5658 YY= -10.5658 ZZ= -10.2445 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1071 YY= -0.1071 ZZ= 0.2142 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1339 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2053 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2053 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4817 YYYY= -9.4817 ZZZZ= -30.7935 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1606 XXZZ= -6.5991 YYZZ= -6.5991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.938378053443D+01 E-N=-2.549197997250D+02 KE= 9.197588121931D+01 Symmetry A1 KE= 8.609883835747D+01 Symmetry A2 KE= 2.361695870575D-51 Symmetry B1 KE= 2.938521430920D+00 Symmetry B2 KE= 2.938521430920D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.399327 21.958931 2 O -10.301972 15.869150 3 O -0.965133 2.350626 4 O -0.493782 1.917514 5 O -0.401795 1.785412 6 O -0.390121 1.460687 7 O -0.390121 1.460687 8 V 0.002768 1.668330 9 V 0.002768 1.668330 10 V 0.286877 1.092282 11 V 0.504200 1.896618 12 V 0.504200 1.896618 13 V 0.521428 1.893734 14 V 0.623957 1.680548 15 V 0.750099 2.653892 16 V 0.750099 2.653892 17 V 0.793878 3.379579 18 V 1.238971 2.616388 19 V 1.475847 2.603101 20 V 1.475847 2.603101 21 V 1.508581 2.888601 22 V 1.508581 2.888601 23 V 1.927384 3.068831 24 V 1.927384 3.068831 25 V 2.313876 4.058434 26 V 2.540486 3.882410 27 V 2.540486 3.882410 28 V 2.853528 5.660122 29 V 3.620123 9.557962 30 V 3.880550 9.734831 Orbital energies and kinetic energies (beta): 1 2 1 O -14.395243 21.965798 2 O -10.286955 15.885152 3 O -0.943350 2.323789 4 O -0.426558 2.042465 5 O -0.380718 1.477835 6 O -0.380718 1.477835 7 V -0.240391 1.501288 8 V 0.026358 1.625504 9 V 0.026358 1.625504 10 V 0.305118 1.061116 11 V 0.517538 1.924727 12 V 0.517538 1.924727 13 V 0.577711 2.028312 14 V 0.639770 1.686854 15 V 0.752606 2.658214 16 V 0.752606 2.658214 17 V 0.838301 3.396613 18 V 1.250130 2.661214 19 V 1.487555 2.601369 20 V 1.487555 2.601369 21 V 1.552211 2.889581 22 V 1.552211 2.889581 23 V 1.939133 3.070563 24 V 1.939133 3.070563 25 V 2.366488 4.008726 26 V 2.579823 3.874677 27 V 2.579823 3.874677 28 V 2.897977 5.693952 29 V 3.630420 9.564389 30 V 3.921994 9.735844 Total kinetic energy from orbitals= 9.197588121931D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) -0.05647 -18.24456 -6.51011 -6.08573 2 C(13) 0.47717 536.43182 191.41221 178.93440 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.483348 -0.483348 0.966697 2 Atom -0.389686 -0.389686 0.779371 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4833 -18.642 -6.652 -6.218 1.0000 0.0000 0.0000 1 N(14) Bbb -0.4833 -18.642 -6.652 -6.218 0.0000 1.0000 0.0000 Bcc 0.9667 37.283 13.304 12.436 0.0000 0.0000 1.0000 Baa -0.3897 -52.292 -18.659 -17.443 0.0000 1.0000 0.0000 2 C(13) Bbb -0.3897 -52.292 -18.659 -17.443 1.0000 0.0000 0.0000 Bcc 0.7794 104.584 37.318 34.886 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: Cyanide_Optimisation_ldm Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 2 N 1 S Val( 2S) 1.61285 3 N 1 S Ryd( 3S) 0.01014 4 N 1 S Ryd( 4S) 0.00000 5 N 1 px Val( 2p) 1.18939 6 N 1 px Ryd( 3p) 0.00008 7 N 1 py Val( 2p) 1.18939 8 N 1 py Ryd( 3p) 0.00008 9 N 1 pz Val( 2p) 1.37837 10 N 1 pz Ryd( 3p) 0.00738 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00506 13 N 1 dyz Ryd( 3d) 0.00506 14 N 1 dx2y2 Ryd( 3d) 0.00000 15 N 1 dz2 Ryd( 3d) 0.00590 16 C 2 S Cor( 1S) 1.99868 17 C 2 S Val( 2S) 1.16497 18 C 2 S Ryd( 3S) 0.01208 19 C 2 S Ryd( 4S) 0.00021 20 C 2 px Val( 2p) 0.80416 21 C 2 px Ryd( 3p) 0.00001 22 C 2 py Val( 2p) 0.80416 23 C 2 py Ryd( 3p) 0.00001 24 C 2 pz Val( 2p) 0.78963 25 C 2 pz Ryd( 3p) 0.01955 26 C 2 dxy Ryd( 3d) 0.00000 27 C 2 dxz Ryd( 3d) 0.00129 28 C 2 dyz Ryd( 3d) 0.00129 29 C 2 dx2y2 Ryd( 3d) 0.00000 30 C 2 dz2 Ryd( 3d) 0.00056 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.40339 1.99968 5.37000 0.03372 7.40339 C 2 0.40339 1.99868 3.56292 0.03501 5.59661 ======================================================================= * Total * 0.00000 3.99836 8.93292 0.06872 13.00000 Natural Population -------------------------------------------------------- Core 3.99836 ( 99.9589% of 4) Valence 8.93292 ( 99.2547% of 9) Natural Minimal Basis 12.93128 ( 99.4714% of 13) Natural Rydberg Basis 0.06872 ( 0.5286% of 13) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 3.76)3S( 0.01)3p( 0.01)3d( 0.02) C 2 [core]2S( 1.16)2p( 2.40)3S( 0.01)3p( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99986 -14.18241 2 N 1 S Val( 2S) 0.81728 -0.67727 3 N 1 S Ryd( 3S) 0.00922 1.22727 4 N 1 S Ryd( 4S) 0.00000 3.58186 5 N 1 px Val( 2p) 0.57079 -0.20370 6 N 1 px Ryd( 3p) 0.00008 0.72801 7 N 1 py Val( 2p) 0.57079 -0.20370 8 N 1 py Ryd( 3p) 0.00008 0.72801 9 N 1 pz Val( 2p) 0.79375 -0.28680 10 N 1 pz Ryd( 3p) 0.00425 0.69747 11 N 1 dxy Ryd( 3d) 0.00000 1.69891 12 N 1 dxz Ryd( 3d) 0.00225 1.77896 13 N 1 dyz Ryd( 3d) 0.00225 1.77896 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69891 15 N 1 dz2 Ryd( 3d) 0.00392 2.42052 16 C 2 S Cor( 1S) 0.99966 -10.19598 17 C 2 S Val( 2S) 0.73592 -0.33937 18 C 2 S Ryd( 3S) 0.01034 0.72571 19 C 2 S Ryd( 4S) 0.00010 3.63116 20 C 2 px Val( 2p) 0.42644 -0.14303 21 C 2 px Ryd( 3p) 0.00000 0.51242 22 C 2 py Val( 2p) 0.42644 -0.14303 23 C 2 py Ryd( 3p) 0.00000 0.51242 24 C 2 pz Val( 2p) 0.61663 -0.08416 25 C 2 pz Ryd( 3p) 0.00878 0.50431 26 C 2 dxy Ryd( 3d) 0.00000 1.70432 27 C 2 dxz Ryd( 3d) 0.00043 2.24335 28 C 2 dyz Ryd( 3d) 0.00043 2.24335 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.70432 30 C 2 dz2 Ryd( 3d) 0.00029 2.54888 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.27453 0.99986 2.75261 0.02206 3.77453 C 2 -0.22547 0.99966 2.20543 0.02038 3.22547 ======================================================================= * Total * -0.50000 1.99953 4.95804 0.04243 7.00000 Natural Population -------------------------------------------------------- Core 1.99953 ( 99.9763% of 2) Valence 4.95804 ( 99.1609% of 5) Natural Minimal Basis 6.95757 ( 99.3938% of 7) Natural Rydberg Basis 0.04243 ( 0.6062% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.82)2p( 1.94)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.74)2p( 1.47)3S( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 6.98566 0.01434 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99952 ( 99.976% of 2) Valence Lewis 4.98613 ( 99.723% of 5) ================== ============================ Total Lewis 6.98566 ( 99.795% of 7) ----------------------------------------------------- Valence non-Lewis 0.00017 ( 0.002% of 7) Rydberg non-Lewis 0.01418 ( 0.203% of 7) ================== ============================ Total non-Lewis 0.01434 ( 0.205% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - C 2 ( 57.31%) 0.7570* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0627 0.0000 0.0000 0.0000 ( 42.69%) 0.6534* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0319 0.0000 0.0000 0.0000 2. (1.00000) BD ( 2) N 1 - C 2 ( 57.31%) 0.7570* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0117 0.0000 0.0000 0.0000 0.0000 -0.0627 0.0000 0.0000 ( 42.69%) 0.6534* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0000 0.0000 0.0000 0.0319 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.72%) 0.7920* N 1 s( 47.74%)p 1.08( 51.76%)d 0.01( 0.49%) 0.0000 -0.6879 0.0647 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7181 0.0441 0.0000 0.0000 0.0000 0.0000 -0.0703 ( 37.28%) 0.6105* C 2 s( 41.41%)p 1.41( 58.52%)d 0.00( 0.07%) 0.0000 -0.6333 0.1140 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.7597 -0.0893 0.0000 0.0000 0.0000 0.0000 -0.0266 4. (0.99986) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99966) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99354) LP ( 1) N 1 s( 52.60%)p 0.90( 47.35%)d 0.00( 0.05%) -0.0004 0.7237 0.0466 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6879 -0.0169 0.0000 0.0000 0.0000 0.0000 -0.0226 7. (0.99259) LP ( 1) C 2 s( 59.44%)p 0.68( 40.56%)d 0.00( 0.00%) -0.0004 0.7686 0.0608 0.0004 0.0000 0.0000 0.0000 0.0000 -0.6359 0.0355 0.0000 0.0000 0.0000 0.0000 0.0030 8. (0.00750) RY*( 1) N 1 s( 59.05%)p 0.62( 36.90%)d 0.07( 4.06%) 0.0000 0.0408 0.7673 0.0097 0.0000 0.0000 0.0000 0.0000 -0.0867 0.6012 0.0000 0.0000 0.0000 0.0000 -0.2014 9. (0.00007) RY*( 2) N 1 s( 41.36%)p 1.15( 47.57%)d 0.27( 11.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 98.90%)p 0.01( 0.89%)d 0.00( 0.20%) 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( 0.39%)d99.99( 99.61%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 0.35%)p44.72( 15.52%)d99.99( 84.13%) 18. (0.00657) RY*( 1) C 2 s( 29.73%)p 2.36( 70.17%)d 0.00( 0.10%) 0.0000 0.0836 0.5262 0.1156 0.0000 0.0000 0.0000 0.0000 0.1051 -0.8311 0.0000 0.0000 0.0000 0.0000 0.0317 19. (0.00003) RY*( 2) C 2 s( 56.28%)p 0.46( 26.02%)d 0.31( 17.70%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) C 2 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 13.24%)p 0.35( 4.63%)d 6.20( 82.13%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 42.69%) 0.6534* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) ( 57.31%) -0.7570* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 42.69%) 0.6534* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) ( 57.31%) -0.7570* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 30. (0.00017) BD*( 3) N 1 - C 2 ( 37.28%) 0.6105* N 1 s( 47.74%)p 1.08( 51.76%)d 0.01( 0.49%) 0.0000 0.6879 -0.0647 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7181 -0.0441 0.0000 0.0000 0.0000 0.0000 0.0703 ( 62.72%) -0.7920* C 2 s( 41.41%)p 1.41( 58.52%)d 0.00( 0.07%) 0.0000 0.6333 -0.1140 0.0047 0.0000 0.0000 0.0000 0.0000 0.7597 0.0893 0.0000 0.0000 0.0000 0.0000 0.0266 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 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) C 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 3. BD ( 3) N 1 - C 2 / 18. RY*( 1) C 2 0.39 1.74 0.033 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.48 14.83 0.243 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.27 11.22 0.151 5. CR ( 1) C 2 / 9. RY*( 2) N 1 0.38 11.35 0.083 5. CR ( 1) C 2 / 30. BD*( 3) N 1 - C 2 1.13 11.06 0.141 6. LP ( 1) N 1 / 18. RY*( 1) C 2 6.29 1.22 0.111 6. LP ( 1) N 1 / 22. RY*( 5) C 2 0.60 3.89 0.061 7. LP ( 1) C 2 / 8. RY*( 1) N 1 7.82 1.51 0.137 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 1.00000 -0.39012 2. BD ( 2) N 1 - C 2 1.00000 -0.39012 3. BD ( 3) N 1 - C 2 1.00000 -1.09011 18(g) 4. CR ( 1) N 1 0.99986 -14.18336 18(v) 5. CR ( 1) C 2 0.99966 -10.19645 8(v),30(g),9(v) 6. LP ( 1) N 1 0.99354 -0.57232 18(v),22(v) 7. LP ( 1) C 2 0.99259 -0.49190 8(v) 8. RY*( 1) N 1 0.00750 1.02132 9. RY*( 2) N 1 0.00007 1.15288 10. RY*( 3) N 1 0.00000 0.72654 11. RY*( 4) N 1 0.00000 0.72654 12. RY*( 5) N 1 0.00000 3.55563 13. RY*( 6) N 1 0.00000 1.69891 14. RY*( 7) N 1 0.00000 1.77882 15. RY*( 8) N 1 0.00000 1.77882 16. RY*( 9) N 1 0.00000 1.69891 17. RY*( 10) N 1 0.00000 2.17944 18. RY*( 1) C 2 0.00657 0.64616 19. RY*( 2) C 2 0.00003 1.22761 20. RY*( 3) C 2 0.00000 0.51197 21. RY*( 4) C 2 0.00000 0.51197 22. RY*( 5) C 2 0.00000 3.31291 23. RY*( 6) C 2 0.00000 1.70432 24. RY*( 7) C 2 0.00000 2.23846 25. RY*( 8) C 2 0.00000 2.23846 26. RY*( 9) C 2 0.00000 1.70432 27. RY*( 10) C 2 0.00000 2.15074 28. BD*( 1) N 1 - C 2 0.00000 0.05035 29. BD*( 2) N 1 - C 2 0.00000 0.05035 30. BD*( 3) N 1 - C 2 0.00017 0.85862 ------------------------------- Total Lewis 6.98566 ( 99.7951%) Valence non-Lewis 0.00017 ( 0.0024%) Rydberg non-Lewis 0.01418 ( 0.2025%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99981 -14.17888 2 N 1 S Val( 2S) 0.79556 -0.66396 3 N 1 S Ryd( 3S) 0.00092 1.23579 4 N 1 S Ryd( 4S) 0.00000 3.59135 5 N 1 px Val( 2p) 0.61861 -0.20854 6 N 1 px Ryd( 3p) 0.00001 0.72943 7 N 1 py Val( 2p) 0.61861 -0.20854 8 N 1 py Ryd( 3p) 0.00001 0.72943 9 N 1 pz Val( 2p) 0.58461 -0.21896 10 N 1 pz Ryd( 3p) 0.00314 0.71835 11 N 1 dxy Ryd( 3d) 0.00000 1.69509 12 N 1 dxz Ryd( 3d) 0.00281 1.79884 13 N 1 dyz Ryd( 3d) 0.00281 1.79884 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69509 15 N 1 dz2 Ryd( 3d) 0.00198 2.45190 16 C 2 S Cor( 1S) 0.99902 -10.18196 17 C 2 S Val( 2S) 0.42905 -0.26332 18 C 2 S Ryd( 3S) 0.00174 0.75368 19 C 2 S Ryd( 4S) 0.00012 3.66355 20 C 2 px Val( 2p) 0.37772 -0.10359 21 C 2 px Ryd( 3p) 0.00001 0.52609 22 C 2 py Val( 2p) 0.37772 -0.10359 23 C 2 py Ryd( 3p) 0.00001 0.52609 24 C 2 pz Val( 2p) 0.17301 0.05160 25 C 2 pz Ryd( 3p) 0.01077 0.54598 26 C 2 dxy Ryd( 3d) 0.00000 1.73160 27 C 2 dxz Ryd( 3d) 0.00086 2.30558 28 C 2 dyz Ryd( 3d) 0.00086 2.30558 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.73160 30 C 2 dz2 Ryd( 3d) 0.00027 2.63031 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.12886 0.99981 2.61739 0.01166 3.62886 C 2 0.62886 0.99902 1.35749 0.01463 2.37114 ======================================================================= * Total * 0.50000 1.99883 3.97488 0.02629 6.00000 Natural Population -------------------------------------------------------- Core 1.99883 ( 99.9416% of 2) Valence 3.97488 ( 99.3719% of 4) Natural Minimal Basis 5.97371 ( 99.5618% of 6) Natural Rydberg Basis 0.02629 ( 0.4382% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.80)2p( 1.82)3d( 0.01) C 2 [core]2S( 0.43)2p( 0.93)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 5.99801 0.00199 2 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99883 ( 99.942% of 2) Valence Lewis 3.99918 ( 99.980% of 4) ================== ============================ Total Lewis 5.99801 ( 99.967% of 6) ----------------------------------------------------- Valence non-Lewis 0.00158 ( 0.026% of 6) Rydberg non-Lewis 0.00041 ( 0.007% of 6) ================== ============================ Total non-Lewis 0.00199 ( 0.033% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99971) BD ( 1) N 1 - C 2 ( 84.22%) 0.9177* N 1 s( 80.41%)p 0.24( 19.59%)d 0.00( 0.00%) 0.0000 0.8967 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.4386 -0.0596 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 15.78%) 0.3972* C 2 s( 9.05%)p10.03( 90.80%)d 0.02( 0.14%) 0.0000 -0.2943 -0.0568 0.0270 0.0000 0.0000 0.0000 0.0000 0.9394 -0.1600 0.0000 0.0000 0.0000 0.0000 0.0376 2. (1.00000) BD ( 2) N 1 - C 2 ( 62.14%) 0.7883* 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 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0672 0.0000 0.0000 0.0000 ( 37.86%) 0.6153* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.14%) 0.7883* 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 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0672 0.0000 0.0000 ( 37.86%) 0.6153* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0052 0.0000 0.0000 0.0000 0.0000 0.0476 0.0000 0.0000 4. (0.99947) BD ( 4) N 1 - C 2 ( 54.40%) 0.7376* N 1 s( 19.44%)p 4.13( 80.20%)d 0.02( 0.36%) 0.0000 -0.4390 0.0403 -0.0007 0.0000 0.0000 0.0000 0.0000 0.8955 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0600 ( 45.60%) 0.6753* C 2 s( 89.03%)p 0.12( 10.95%)d 0.00( 0.01%) 0.0000 -0.9420 0.0539 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.3108 -0.1138 0.0000 0.0000 0.0000 0.0000 -0.0112 5. (0.99981) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99902) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.00018) RY*( 1) N 1 s( 8.65%)p 9.13( 78.96%)d 1.43( 12.39%) 0.0000 0.0562 0.2736 0.0921 0.0000 0.0000 0.0000 0.0000 0.0003 0.8886 0.0000 0.0000 0.0000 0.0000 -0.3520 8. (0.00000) RY*( 2) N 1 s( 99.12%)p 0.01( 0.88%)d 0.00( 0.00%) 9. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 5) N 1 s( 91.19%)p 0.10( 8.81%)d 0.00( 0.00%) 12. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 14. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*(10) N 1 s( 1.20%)p 9.61( 11.55%)d72.58( 87.25%) 17. (0.00021) RY*( 1) C 2 s( 7.39%)p12.38( 91.54%)d 0.14( 1.07%) 0.0000 0.1601 0.2039 0.0820 0.0000 0.0000 0.0000 0.0000 -0.0979 -0.9517 0.0000 0.0000 0.0000 0.0000 -0.1035 18. (0.00002) RY*( 2) C 2 s( 71.61%)p 0.08( 5.79%)d 0.32( 22.60%) 19. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) C 2 s( 99.04%)p 0.01( 0.90%)d 0.00( 0.06%) 22. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 24. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 25. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(10) C 2 s( 23.87%)p 0.00( 0.02%)d 3.19( 76.11%) 27. (0.00127) BD*( 1) N 1 - C 2 ( 15.78%) 0.3972* N 1 s( 80.41%)p 0.24( 19.59%)d 0.00( 0.00%) 0.0000 -0.8967 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4386 0.0596 0.0000 0.0000 0.0000 0.0000 0.0024 ( 84.22%) -0.9177* C 2 s( 9.05%)p10.03( 90.80%)d 0.02( 0.14%) 0.0000 0.2943 0.0568 -0.0270 0.0000 0.0000 0.0000 0.0000 -0.9394 0.1600 0.0000 0.0000 0.0000 0.0000 -0.0376 28. (0.00000) BD*( 2) N 1 - C 2 ( 37.86%) 0.6153* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 62.14%) -0.7883* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 29. (0.00000) BD*( 3) N 1 - C 2 ( 37.86%) 0.6153* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 62.14%) -0.7883* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 30. (0.00031) BD*( 4) N 1 - C 2 ( 45.60%) 0.6753* N 1 s( 19.44%)p 4.13( 80.20%)d 0.02( 0.36%) 0.0000 0.4390 -0.0403 0.0007 0.0000 0.0000 0.0000 0.0000 -0.8955 0.0086 0.0000 0.0000 0.0000 0.0000 0.0600 ( 54.40%) -0.7376* C 2 s( 89.03%)p 0.12( 10.95%)d 0.00( 0.01%) 0.0000 0.9420 -0.0539 0.0007 0.0000 0.0000 0.0000 0.0000 0.3108 0.1138 0.0000 0.0000 0.0000 0.0000 0.0112 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 180.0 0.0 -- -- -- 180.0 0.0 180.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 - C 2 / 27. BD*( 1) N 1 - C 2 0.29 0.75 0.019 4. BD ( 4) N 1 - C 2 / 27. BD*( 1) N 1 - C 2 1.69 0.95 0.051 5. CR ( 1) N 1 / 17. RY*( 1) C 2 1.08 14.81 0.160 5. CR ( 1) N 1 / 27. BD*( 1) N 1 - C 2 0.26 14.19 0.077 6. CR ( 1) C 2 / 7. RY*( 1) N 1 1.01 11.06 0.134 6. CR ( 1) C 2 / 17. RY*( 1) C 2 0.58 10.82 0.100 6. CR ( 1) C 2 / 27. BD*( 1) N 1 - C 2 5.29 10.19 0.293 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 0.99971 -0.73748 27(g) 2. BD ( 2) N 1 - C 2 1.00000 -0.38072 3. BD ( 3) N 1 - C 2 1.00000 -0.38072 4. BD ( 4) N 1 - C 2 0.99947 -0.93899 27(g) 5. CR ( 1) N 1 0.99981 -14.17888 17(v),27(g) 6. CR ( 1) C 2 0.99902 -10.18196 27(g),7(v),17(g) 7. RY*( 1) N 1 0.00018 0.88001 8. RY*( 2) N 1 0.00000 3.60004 9. RY*( 3) N 1 0.00000 0.72908 10. RY*( 4) N 1 0.00000 0.72908 11. RY*( 5) N 1 0.00000 1.13294 12. RY*( 6) N 1 0.00000 1.69509 13. RY*( 7) N 1 0.00000 1.79868 14. RY*( 8) N 1 0.00000 1.79868 15. RY*( 9) N 1 0.00000 1.69509 16. RY*( 10) N 1 0.00000 2.37785 17. RY*( 1) C 2 0.00021 0.63374 18. RY*( 2) C 2 0.00002 1.11787 19. RY*( 3) C 2 0.00000 0.52515 20. RY*( 4) C 2 0.00000 0.52515 21. RY*( 5) C 2 0.00000 3.62350 22. RY*( 6) C 2 0.00000 1.73160 23. RY*( 7) C 2 0.00000 2.30018 24. RY*( 8) C 2 0.00000 2.30018 25. RY*( 9) C 2 0.00000 1.73160 26. RY*( 10) C 2 0.00000 2.17934 27. BD*( 1) N 1 - C 2 0.00127 0.01198 28. BD*( 2) N 1 - C 2 0.00000 0.07545 29. BD*( 3) N 1 - C 2 0.00000 0.07545 30. BD*( 4) N 1 - C 2 0.00031 0.61544 ------------------------------- Total Lewis 5.99801 ( 99.9669%) Valence non-Lewis 0.00158 ( 0.0263%) Rydberg non-Lewis 0.00041 ( 0.0068%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.064632924 0.000000000 0.000000000 2 6 -0.064632924 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.064632924 RMS 0.037315836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064632924 RMS 0.064632924 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 1.36980 ITU= 0 Eigenvalues --- 1.36980 RFO step: Lambda=-3.04289921D-03 EMin= 1.36979746D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03329038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16676 0.06463 0.00000 0.04708 0.04708 2.21384 Item Value Threshold Converged? Maximum Force 0.064633 0.000450 NO RMS Force 0.064633 0.000300 NO Maximum Displacement 0.023540 0.001800 NO RMS Displacement 0.033290 0.001200 NO Predicted change in Energy=-1.524822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.631652 -2.120743 0.000000 2 6 0 -0.539862 -2.120743 0.000000 --------------------------------------------------------------------- Stoichiometry CN(2) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.540699 2 6 0 0.000000 0.000000 -0.630815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9826518 56.9826518 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 18.9715633633 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.29D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\Computational Labs\1st yr lab\Cyanide\lmd_cyanide_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=994323. 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(UB3LYP) = -92.7117356131 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005212559 0.000000000 0.000000000 2 6 -0.005212559 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005212559 RMS 0.003009472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005212559 RMS 0.005212559 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= -1.61D-03 DEPred=-1.52D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 5.0454D-01 1.4124D-01 Trust test= 1.05D+00 RLast= 4.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.26212 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.26212 RFO step: Lambda= 0.00000000D+00 EMin= 1.26212263D+00 Quartic linear search produced a step of 0.09628. Iteration 1 RMS(Cart)= 0.00320532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21384 0.00521 0.00453 0.00000 0.00453 2.21837 Item Value Threshold Converged? Maximum Force 0.005213 0.000450 NO RMS Force 0.005213 0.000300 NO Maximum Displacement 0.002267 0.001800 NO RMS Displacement 0.003205 0.001200 NO Predicted change in Energy=-1.066142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.632851 -2.120743 0.000000 2 6 0 -0.541061 -2.120743 0.000000 --------------------------------------------------------------------- Stoichiometry CN(2) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.541806 2 6 0 0.000000 0.000000 -0.632107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.7500141 56.7500141 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 18.9327970426 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.30D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\Computational Labs\1st yr lab\Cyanide\lmd_cyanide_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=994323. 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(UB3LYP) = -92.7117473840 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000005055 0.000000000 0.000000000 2 6 0.000005055 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005055 RMS 0.000002918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005055 RMS 0.000005055 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= -1.18D-05 DEPred=-1.07D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-03 DXNew= 5.0454D-01 1.3599D-02 Trust test= 1.10D+00 RLast= 4.53D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.15103 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.15103 RFO step: Lambda= 0.00000000D+00 EMin= 1.15102810D+00 Quartic linear search produced a step of -0.00098. Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21837 -0.00001 0.00000 0.00000 0.00000 2.21837 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.109896D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.632851 -2.120743 0.000000 2 6 0 -0.541061 -2.120743 0.000000 --------------------------------------------------------------------- Stoichiometry CN(2) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.541806 2 6 0 0.000000 0.000000 -0.632107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.7500141 56.7500141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -14.40675 -10.30855 -0.95571 -0.49942 -0.40245 Alpha occ. eigenvalues -- -0.38441 -0.38441 Alpha virt. eigenvalues -- -0.00783 -0.00783 0.28561 0.50672 0.50672 Alpha virt. eigenvalues -- 0.52251 0.62263 0.74591 0.74591 0.75448 Alpha virt. eigenvalues -- 1.21850 1.48372 1.48372 1.48751 1.48751 Alpha virt. eigenvalues -- 1.91150 1.91150 2.27276 2.51028 2.51028 Alpha virt. eigenvalues -- 2.80122 3.59690 3.87576 Beta occ. eigenvalues -- -14.40238 -10.29384 -0.93340 -0.43197 -0.37525 Beta occ. eigenvalues -- -0.37525 Beta virt. eigenvalues -- -0.24139 0.01521 0.01521 0.30412 0.51985 Beta virt. eigenvalues -- 0.51985 0.57910 0.63705 0.74817 0.74817 Beta virt. eigenvalues -- 0.80086 1.22863 1.49529 1.49529 1.53107 Beta virt. eigenvalues -- 1.53107 1.92253 1.92253 2.32641 2.54940 Beta virt. eigenvalues -- 2.54940 2.84556 3.60775 3.91630 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.40675 -10.30855 -0.95571 -0.49942 -0.40245 1 1 N 1S 0.99273 -0.00066 -0.18373 0.12338 -0.05838 2 2S 0.03466 -0.00034 0.38650 -0.27556 0.11192 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 -0.00167 0.00005 -0.20490 -0.24918 0.47802 6 3S 0.00522 0.00115 0.32276 -0.39665 0.34002 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 -0.00077 0.00028 -0.04742 -0.12028 0.21271 10 4XX -0.00844 -0.00028 -0.01644 0.00407 0.00108 11 4YY -0.00844 -0.00028 -0.01644 0.00407 0.00108 12 4ZZ -0.00721 -0.00001 0.01527 0.01978 -0.02853 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 C 1S 0.00010 0.99237 -0.14509 -0.17109 -0.04845 17 2S 0.00015 0.04912 0.29386 0.38003 0.08728 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 -0.00060 0.00036 0.22218 -0.21730 -0.46193 21 3S -0.00189 -0.00537 0.09284 0.44818 0.29839 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 -0.00102 -0.00024 -0.01824 -0.11509 -0.17522 25 4XX 0.00010 -0.01079 -0.01991 -0.01101 0.00098 26 4YY 0.00010 -0.01079 -0.01991 -0.01101 0.00098 27 4ZZ -0.00095 -0.00936 0.01956 -0.01259 -0.00166 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.38441 -0.38441 -0.00783 -0.00783 0.28561 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.11124 2 2S 0.00000 0.00000 0.00000 0.00000 0.18695 3 2PX 0.47080 0.00000 -0.47231 0.00000 0.00000 4 2PY 0.00000 0.47080 0.00000 -0.47231 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12521 6 3S 0.00000 0.00000 0.00000 0.00000 3.24481 7 3PX 0.26365 0.00000 -0.55738 0.00000 0.00000 8 3PY 0.00000 0.26365 0.00000 -0.55738 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.49484 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.03781 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.03781 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03380 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03156 0.00000 -0.01142 0.00000 0.00000 15 4YZ 0.00000 -0.03156 0.00000 -0.01142 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.06506 17 2S 0.00000 0.00000 0.00000 0.00000 0.02285 18 2PX 0.42361 0.00000 0.48887 0.00000 0.00000 19 2PY 0.00000 0.42361 0.00000 0.48887 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00202 21 3S 0.00000 0.00000 0.00000 0.00000 -3.10954 22 3PX 0.21025 0.00000 0.60168 0.00000 0.00000 23 3PY 0.00000 0.21025 0.00000 0.60168 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -2.52806 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00425 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00425 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02617 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02520 0.00000 -0.03802 0.00000 0.00000 30 4YZ 0.00000 0.02520 0.00000 -0.03802 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.50672 0.50672 0.52251 0.62263 0.74591 1 1 N 1S 0.00000 0.00000 0.03833 0.05358 0.00000 2 2S 0.00000 0.00000 -0.25713 -0.10784 0.00000 3 2PX -0.18510 0.00000 0.00000 0.00000 -0.94094 4 2PY 0.00000 -0.18510 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.13754 -0.40874 0.00000 6 3S 0.00000 0.00000 -0.42698 -0.60698 0.00000 7 3PX 0.01637 0.00000 0.00000 0.00000 1.35414 8 3PY 0.00000 0.01637 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.73031 1.52183 0.00000 10 4XX 0.00000 0.00000 -0.04152 -0.05130 0.00000 11 4YY 0.00000 0.00000 -0.04152 -0.05130 0.00000 12 4ZZ 0.00000 0.00000 -0.03455 0.02054 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.07655 0.00000 0.00000 0.00000 0.01428 15 4YZ 0.00000 0.07655 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.02998 0.00214 0.00000 17 2S 0.00000 0.00000 -0.94067 1.00640 0.00000 18 2PX -0.97272 0.00000 0.00000 0.00000 0.27658 19 2PY 0.00000 -0.97272 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.72187 0.32121 0.00000 21 3S 0.00000 0.00000 1.91132 0.11315 0.00000 22 3PX 1.13382 0.00000 0.00000 0.00000 -0.75861 23 3PY 0.00000 1.13382 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.25214 0.08694 0.00000 25 4XX 0.00000 0.00000 -0.05887 0.03088 0.00000 26 4YY 0.00000 0.00000 -0.05887 0.03088 0.00000 27 4ZZ 0.00000 0.00000 -0.10020 0.13869 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02896 0.00000 0.00000 0.00000 -0.06802 30 4YZ 0.00000 -0.02896 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.74591 0.75448 1.21850 1.48372 1.48372 1 1 N 1S 0.00000 -0.06388 -0.06194 0.00000 0.00000 2 2S 0.00000 -0.30795 -1.71758 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.94094 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.75777 0.29449 0.00000 0.00000 6 3S 0.00000 1.11916 6.34583 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.35414 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01653 -2.42557 0.00000 0.00000 10 4XX 0.00000 -0.02771 -0.22698 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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 -0.00114 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00114 16 17 18 19 20 16 2 C 1S 1.02889 17 2S -0.04261 0.18567 18 2PX 0.00000 0.00000 0.15209 19 2PY 0.00000 0.00000 0.00000 0.15209 20 2PZ -0.02669 0.05490 0.00000 0.00000 0.04921 21 3S -0.07922 0.15339 0.00000 0.00000 0.01049 22 3PX 0.00000 0.00000 0.07465 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07465 0.00000 24 3PZ 0.00715 -0.01630 0.00000 0.00000 -0.00227 25 4XX -0.00637 -0.00724 0.00000 0.00000 -0.00381 26 4YY -0.00637 -0.00724 0.00000 0.00000 -0.00381 27 4ZZ -0.00692 -0.00563 0.00000 0.00000 0.00401 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01370 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01370 0.00000 21 22 23 24 25 21 3S 0.16700 22 3PX 0.00000 0.03664 23 3PY 0.00000 0.00000 0.03664 24 3PZ -0.01642 0.00000 0.00000 0.00165 25 4XX -0.00371 0.00000 0.00000 0.00047 0.00044 26 4YY -0.00371 0.00000 0.00000 0.00047 0.00044 27 4ZZ -0.01030 0.00000 0.00000 0.00091 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00673 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00673 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00044 27 4ZZ -0.00002 0.00118 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00123 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07658 2 2S -0.03435 0.47511 3 2PX 0.00000 0.00000 0.46395 4 2PY 0.00000 0.00000 0.00000 0.46395 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50445 6 3S -0.04352 0.43272 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13784 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13784 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11175 10 4XX -0.00053 -0.00824 0.00000 0.00000 0.00000 11 4YY -0.00053 -0.00824 0.00000 0.00000 0.00000 12 4ZZ -0.00044 -0.00808 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 C 1S 0.00000 -0.00055 0.00000 0.00000 -0.00611 17 2S -0.00067 0.00833 0.00000 0.00000 0.08150 18 2PX 0.00000 0.00000 0.05341 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05341 0.00000 20 2PZ -0.00536 0.06364 0.00000 0.00000 0.08403 21 3S 0.00355 -0.04847 0.00000 0.00000 0.02998 22 3PX 0.00000 0.00000 0.04182 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04182 0.00000 24 3PZ -0.00056 0.00553 0.00000 0.00000 0.00288 25 4XX 0.00001 -0.00094 0.00000 0.00000 -0.00165 26 4YY 0.00001 -0.00094 0.00000 0.00000 -0.00165 27 4ZZ -0.00124 0.01050 0.00000 0.00000 -0.00272 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00701 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00701 0.00000 6 7 8 9 10 6 3S 0.77270 7 3PX 0.00000 0.15192 8 3PY 0.00000 0.00000 0.15192 9 3PZ 0.00000 0.00000 0.00000 0.09492 10 4XX -0.00742 0.00000 0.00000 0.00000 0.00059 11 4YY -0.00742 0.00000 0.00000 0.00000 0.00020 12 4ZZ -0.02185 0.00000 0.00000 0.00000 -0.00006 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 C 1S 0.00316 0.00000 0.00000 -0.00798 0.00001 17 2S -0.04222 0.00000 0.00000 0.06747 -0.00104 18 2PX 0.00000 0.06825 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06825 0.00000 0.00000 20 2PZ 0.02752 0.00000 0.00000 0.01497 -0.00164 21 3S -0.14133 0.00000 0.00000 0.03890 -0.00015 22 3PX 0.00000 0.06839 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06839 0.00000 0.00000 24 3PZ -0.00292 0.00000 0.00000 -0.00071 -0.00008 25 4XX -0.00145 0.00000 0.00000 -0.00205 0.00007 26 4YY -0.00145 0.00000 0.00000 -0.00205 0.00002 27 4ZZ 0.01325 0.00000 0.00000 -0.00198 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00364 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00364 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00059 12 4ZZ -0.00006 0.00339 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00205 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00205 16 2 C 1S 0.00001 -0.00136 0.00000 0.00000 0.00000 17 2S -0.00104 0.01102 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00724 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00724 20 2PZ -0.00164 0.00597 0.00000 0.00000 0.00000 21 3S -0.00015 0.00790 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00224 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00224 24 3PZ -0.00008 0.00031 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00013 -0.00051 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 0.00079 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 16 17 18 19 20 16 2 C 1S 2.06635 17 2S -0.02316 0.42648 18 2PX 0.00000 0.00000 0.33154 19 2PY 0.00000 0.00000 0.00000 0.33154 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.35917 21 3S -0.03485 0.30604 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09328 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09328 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05676 25 4XX -0.00098 -0.01259 0.00000 0.00000 0.00000 26 4YY -0.00098 -0.01259 0.00000 0.00000 0.00000 27 4ZZ -0.00133 -0.00374 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 0.46555 22 3PX 0.00000 0.08085 23 3PY 0.00000 0.00000 0.08085 24 3PZ 0.00000 0.00000 0.00000 0.04593 25 4XX -0.00639 0.00000 0.00000 0.00000 0.00108 26 4YY -0.00639 0.00000 0.00000 0.00000 0.00036 27 4ZZ -0.00918 0.00000 0.00000 0.00000 -0.00006 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 0.00108 27 4ZZ -0.00006 0.00181 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00187 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99295 0.99641 0.99654 -0.00013 2 2S 0.88601 0.44445 0.44157 0.00288 3 2PX 0.70402 0.33760 0.36642 -0.02882 4 2PY 0.70402 0.33760 0.36642 -0.02882 5 2PZ 0.80247 0.50942 0.29305 0.21637 6 3S 0.97977 0.50156 0.47820 0.02336 7 3PX 0.43004 0.20385 0.22619 -0.02234 8 3PY 0.43004 0.20385 0.22619 -0.02234 9 3PZ 0.31324 0.16493 0.14831 0.01662 10 4XX -0.01839 -0.01063 -0.00776 -0.00287 11 4YY -0.01839 -0.01063 -0.00776 -0.00287 12 4ZZ -0.00418 0.00162 -0.00581 0.00743 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01233 0.00620 0.00613 0.00007 15 4YZ 0.01233 0.00620 0.00613 0.00007 16 2 C 1S 1.99223 0.99633 0.99590 0.00042 17 2S 0.80380 0.44718 0.35663 0.09055 18 2PX 0.55372 0.29521 0.25851 0.03670 19 2PY 0.55372 0.29521 0.25851 0.03670 20 2PZ 0.60342 0.48784 0.11558 0.37226 21 3S 0.60501 0.39765 0.20735 0.19030 22 3PX 0.28658 0.15188 0.13470 0.01718 23 3PY 0.28658 0.15188 0.13470 0.01718 24 3PZ 0.10708 0.09617 0.01091 0.08526 25 4XX -0.02477 -0.01431 -0.01046 -0.00385 26 4YY -0.02477 -0.01431 -0.01046 -0.00385 27 4ZZ 0.00451 0.00632 -0.00181 0.00812 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01332 0.00526 0.00806 -0.00280 30 4YZ 0.01332 0.00526 0.00806 -0.00280 Condensed to atoms (all electrons): 1 2 1 N 6.523336 0.702925 2 C 0.702925 5.070813 Atomic-Atomic Spin Densities. 1 2 1 N 0.128929 0.029684 2 C 0.029684 0.811704 Mulliken charges and spin densities: 1 2 1 N -0.226262 0.158612 2 C 0.226262 0.841388 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.226262 0.158612 2 C 0.226262 0.841388 Electronic spatial extent (au): = 39.3634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2679 Tot= 1.2679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6595 YY= -10.6595 ZZ= -10.2412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1394 YY= -0.1394 ZZ= 0.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0057 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2264 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2264 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6416 YYYY= -9.6416 ZZZZ= -31.7637 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2139 XXZZ= -6.8071 YYZZ= -6.8071 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.893279704256D+01 E-N=-2.539107179696D+02 KE= 9.184735547981D+01 Symmetry A1 KE= 8.600113389916D+01 Symmetry A2 KE=-3.363482981630D-52 Symmetry B1 KE= 2.923110790326D+00 Symmetry B2 KE= 2.923110790326D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.406753 21.960402 2 O -10.308552 15.871912 3 O -0.955711 2.296722 4 O -0.499419 1.935935 5 O -0.402451 1.771729 6 O -0.384409 1.452979 7 O -0.384409 1.452979 8 V -0.007830 1.677720 9 V -0.007830 1.677720 10 V 0.285609 1.134291 11 V 0.506715 1.907193 12 V 0.506715 1.907193 13 V 0.522512 1.902247 14 V 0.622627 1.688054 15 V 0.745912 2.645998 16 V 0.745912 2.645998 17 V 0.754478 3.383762 18 V 1.218501 2.551832 19 V 1.483717 2.609485 20 V 1.483717 2.609485 21 V 1.487515 2.848233 22 V 1.487515 2.848233 23 V 1.911496 3.053179 24 V 1.911496 3.053179 25 V 2.272757 3.997588 26 V 2.510281 3.835568 27 V 2.510281 3.835568 28 V 2.801223 5.423475 29 V 3.596897 9.527725 30 V 3.875760 9.717733 Orbital energies and kinetic energies (beta): 1 2 1 O -14.402375 21.967666 2 O -10.293838 15.887689 3 O -0.933399 2.270909 4 O -0.431970 2.038171 5 O -0.375250 1.470132 6 O -0.375250 1.470132 7 V -0.241395 1.511699 8 V 0.015207 1.635538 9 V 0.015207 1.635538 10 V 0.304121 1.096447 11 V 0.519848 1.935719 12 V 0.519848 1.935719 13 V 0.579097 2.029240 14 V 0.637054 1.700855 15 V 0.748175 2.647542 16 V 0.748175 2.647542 17 V 0.800857 3.411699 18 V 1.228630 2.586457 19 V 1.495295 2.607695 20 V 1.495295 2.607695 21 V 1.531068 2.850131 22 V 1.531068 2.850131 23 V 1.922534 3.054968 24 V 1.922534 3.054968 25 V 2.326409 3.952263 26 V 2.549395 3.828629 27 V 2.549395 3.828629 28 V 2.845556 5.457860 29 V 3.607748 9.533092 30 V 3.916297 9.719358 Total kinetic energy from orbitals= 9.184735547981D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) -0.05516 -17.82183 -6.35927 -5.94472 2 C(13) 0.45845 515.38839 183.90339 171.91506 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.500169 -0.500169 1.000337 2 Atom -0.384966 -0.384966 0.769932 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5002 -19.290 -6.883 -6.435 0.0000 1.0000 0.0000 1 N(14) Bbb -0.5002 -19.290 -6.883 -6.435 1.0000 0.0000 0.0000 Bcc 1.0003 38.581 13.767 12.869 0.0000 0.0000 1.0000 Baa -0.3850 -51.659 -18.433 -17.232 0.0000 1.0000 0.0000 2 C(13) Bbb -0.3850 -51.659 -18.433 -17.232 1.0000 0.0000 0.0000 Bcc 0.7699 103.317 36.866 34.463 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: Cyanide_Optimisation_ldm Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99969 2 N 1 S Val( 2S) 1.62690 3 N 1 S Ryd( 3S) 0.00911 4 N 1 S Ryd( 4S) 0.00000 5 N 1 px Val( 2p) 1.19708 6 N 1 px Ryd( 3p) 0.00007 7 N 1 py Val( 2p) 1.19708 8 N 1 py Ryd( 3p) 0.00007 9 N 1 pz Val( 2p) 1.34614 10 N 1 pz Ryd( 3p) 0.00666 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00471 13 N 1 dyz Ryd( 3d) 0.00471 14 N 1 dx2y2 Ryd( 3d) 0.00000 15 N 1 dz2 Ryd( 3d) 0.00533 16 C 2 S Cor( 1S) 1.99886 17 C 2 S Val( 2S) 1.20006 18 C 2 S Ryd( 3S) 0.01158 19 C 2 S Ryd( 4S) 0.00021 20 C 2 px Val( 2p) 0.79685 21 C 2 px Ryd( 3p) 0.00000 22 C 2 py Val( 2p) 0.79685 23 C 2 py Ryd( 3p) 0.00000 24 C 2 pz Val( 2p) 0.77656 25 C 2 pz Ryd( 3p) 0.01835 26 C 2 dxy Ryd( 3d) 0.00000 27 C 2 dxz Ryd( 3d) 0.00130 28 C 2 dyz Ryd( 3d) 0.00130 29 C 2 dx2y2 Ryd( 3d) 0.00000 30 C 2 dz2 Ryd( 3d) 0.00055 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.39754 1.99969 5.36719 0.03066 7.39754 C 2 0.39754 1.99886 3.57031 0.03328 5.60246 ======================================================================= * Total * 0.00000 3.99855 8.93750 0.06395 13.00000 Natural Population -------------------------------------------------------- Core 3.99855 ( 99.9637% of 4) Valence 8.93750 ( 99.3056% of 9) Natural Minimal Basis 12.93605 ( 99.5081% of 13) Natural Rydberg Basis 0.06395 ( 0.4919% of 13) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.63)2p( 3.74)3S( 0.01)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.20)2p( 2.37)3S( 0.01)3p( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99987 -14.20383 2 N 1 S Val( 2S) 0.82407 -0.68491 3 N 1 S Ryd( 3S) 0.00825 1.20505 4 N 1 S Ryd( 4S) 0.00000 3.55128 5 N 1 px Val( 2p) 0.57441 -0.20868 6 N 1 px Ryd( 3p) 0.00006 0.72673 7 N 1 py Val( 2p) 0.57441 -0.20868 8 N 1 py Ryd( 3p) 0.00006 0.72673 9 N 1 pz Val( 2p) 0.78782 -0.28800 10 N 1 pz Ryd( 3p) 0.00382 0.69429 11 N 1 dxy Ryd( 3d) 0.00000 1.69946 12 N 1 dxz Ryd( 3d) 0.00210 1.76628 13 N 1 dyz Ryd( 3d) 0.00210 1.76628 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69946 15 N 1 dz2 Ryd( 3d) 0.00361 2.38997 16 C 2 S Cor( 1S) 0.99970 -10.20915 17 C 2 S Val( 2S) 0.74699 -0.36310 18 C 2 S Ryd( 3S) 0.00986 0.71222 19 C 2 S Ryd( 4S) 0.00010 3.66150 20 C 2 px Val( 2p) 0.42298 -0.14806 21 C 2 px Ryd( 3p) 0.00000 0.51431 22 C 2 py Val( 2p) 0.42298 -0.14806 23 C 2 py Ryd( 3p) 0.00000 0.51431 24 C 2 pz Val( 2p) 0.60733 -0.09030 25 C 2 pz Ryd( 3p) 0.00828 0.49793 26 C 2 dxy Ryd( 3d) 0.00000 1.69575 27 C 2 dxz Ryd( 3d) 0.00044 2.20761 28 C 2 dyz Ryd( 3d) 0.00044 2.20761 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.69575 30 C 2 dz2 Ryd( 3d) 0.00028 2.50452 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28060 0.99987 2.76072 0.02000 3.78060 C 2 -0.21940 0.99970 2.20029 0.01940 3.21940 ======================================================================= * Total * -0.50000 1.99957 4.96102 0.03941 7.00000 Natural Population -------------------------------------------------------- Core 1.99957 ( 99.9787% of 2) Valence 4.96102 ( 99.2203% of 5) Natural Minimal Basis 6.96059 ( 99.4370% of 7) Natural Rydberg Basis 0.03941 ( 0.5630% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.82)2p( 1.94)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.75)2p( 1.45)3S( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 6.98728 0.01272 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99957 ( 99.979% of 2) Valence Lewis 4.98771 ( 99.754% of 5) ================== ============================ Total Lewis 6.98728 ( 99.818% of 7) ----------------------------------------------------- Valence non-Lewis 0.00014 ( 0.002% of 7) Rydberg non-Lewis 0.01258 ( 0.180% of 7) ================== ============================ Total non-Lewis 0.01272 ( 0.182% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - C 2 ( 57.66%) 0.7593* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9981 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0603 0.0000 0.0000 0.0000 ( 42.34%) 0.6507* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0322 0.0000 0.0000 0.0000 2. (1.00000) BD ( 2) N 1 - C 2 ( 57.66%) 0.7593* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0105 0.0000 0.0000 0.0000 0.0000 -0.0603 0.0000 0.0000 ( 42.34%) 0.6507* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0010 0.0000 0.0000 0.0000 0.0000 0.0322 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.69%) 0.7918* N 1 s( 45.99%)p 1.16( 53.54%)d 0.01( 0.47%) 0.0000 -0.6751 0.0644 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7305 0.0426 0.0000 0.0000 0.0000 0.0000 -0.0684 ( 37.31%) 0.6108* C 2 s( 39.87%)p 1.51( 60.06%)d 0.00( 0.07%) 0.0000 -0.6207 0.1156 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.7698 -0.0899 0.0000 0.0000 0.0000 0.0000 -0.0266 4. (0.99987) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99970) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99410) LP ( 1) N 1 s( 54.34%)p 0.84( 45.62%)d 0.00( 0.04%) -0.0004 0.7359 0.0440 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6752 -0.0148 0.0000 0.0000 0.0000 0.0000 -0.0200 7. (0.99361) LP ( 1) C 2 s( 61.04%)p 0.64( 38.96%)d 0.00( 0.00%) -0.0004 0.7791 0.0579 0.0008 0.0000 0.0000 0.0000 0.0000 -0.6234 0.0315 0.0000 0.0000 0.0000 0.0000 0.0029 8. (0.00648) RY*( 1) N 1 s( 57.26%)p 0.67( 38.47%)d 0.07( 4.26%) 0.0000 0.0397 0.7556 0.0082 0.0000 0.0000 0.0000 0.0000 -0.0851 0.6144 0.0000 0.0000 0.0000 0.0000 -0.2065 9. (0.00006) RY*( 2) N 1 s( 43.27%)p 1.09( 47.20%)d 0.22( 9.53%) 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( 98.91%)p 0.01( 0.91%)d 0.00( 0.18%) 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( 0.36%)d99.99( 99.64%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 0.22%)p65.47( 14.27%)d99.99( 85.51%) 18. (0.00601) RY*( 1) C 2 s( 27.81%)p 2.59( 72.10%)d 0.00( 0.09%) 0.0000 0.0817 0.5064 0.1225 0.0000 0.0000 0.0000 0.0000 0.1068 -0.8424 0.0000 0.0000 0.0000 0.0000 0.0305 19. (0.00002) RY*( 2) C 2 s( 55.94%)p 0.42( 23.71%)d 0.36( 20.35%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) C 2 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 15.45%)p 0.33( 5.07%)d 5.15( 79.48%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 42.34%) 0.6507* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) ( 57.66%) -0.7593* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 42.34%) 0.6507* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) ( 57.66%) -0.7593* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 30. (0.00014) BD*( 3) N 1 - C 2 ( 37.31%) 0.6108* N 1 s( 45.99%)p 1.16( 53.54%)d 0.01( 0.47%) 0.0000 0.6751 -0.0644 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7305 -0.0426 0.0000 0.0000 0.0000 0.0000 0.0684 ( 62.69%) -0.7918* C 2 s( 39.87%)p 1.51( 60.06%)d 0.00( 0.07%) 0.0000 0.6207 -0.1156 0.0040 0.0000 0.0000 0.0000 0.0000 0.7698 0.0899 0.0000 0.0000 0.0000 0.0000 0.0266 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 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) C 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 3. BD ( 3) N 1 - C 2 / 18. RY*( 1) C 2 0.37 1.69 0.032 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.36 14.84 0.237 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.20 11.21 0.147 5. CR ( 1) C 2 / 9. RY*( 2) N 1 0.34 11.33 0.078 5. CR ( 1) C 2 / 30. BD*( 3) N 1 - C 2 0.93 11.00 0.128 6. LP ( 1) N 1 / 18. RY*( 1) C 2 5.76 1.21 0.106 6. LP ( 1) N 1 / 22. RY*( 5) C 2 0.51 3.85 0.056 7. LP ( 1) C 2 / 8. RY*( 1) N 1 6.69 1.50 0.126 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 1.00000 -0.38441 2. BD ( 2) N 1 - C 2 1.00000 -0.38441 3. BD ( 3) N 1 - C 2 1.00000 -1.05669 18(g) 4. CR ( 1) N 1 0.99987 -14.20471 18(v) 5. CR ( 1) C 2 0.99970 -10.20958 8(v),30(g),9(v) 6. LP ( 1) N 1 0.99410 -0.58057 18(v),22(v) 7. LP ( 1) C 2 0.99361 -0.49663 8(v) 8. RY*( 1) N 1 0.00648 0.99940 9. RY*( 2) N 1 0.00006 1.12181 10. RY*( 3) N 1 0.00000 0.72552 11. RY*( 4) N 1 0.00000 0.72552 12. RY*( 5) N 1 0.00000 3.51838 13. RY*( 6) N 1 0.00000 1.69946 14. RY*( 7) N 1 0.00000 1.76604 15. RY*( 8) N 1 0.00000 1.76604 16. RY*( 9) N 1 0.00000 1.69946 17. RY*( 10) N 1 0.00000 2.18397 18. RY*( 1) C 2 0.00601 0.63423 19. RY*( 2) C 2 0.00002 1.32972 20. RY*( 3) C 2 0.00000 0.51415 21. RY*( 4) C 2 0.00000 0.51415 22. RY*( 5) C 2 0.00000 3.26674 23. RY*( 6) C 2 0.00000 1.69575 24. RY*( 7) C 2 0.00000 2.20285 25. RY*( 8) C 2 0.00000 2.20285 26. RY*( 9) C 2 0.00000 1.69575 27. RY*( 10) C 2 0.00000 2.07774 28. BD*( 1) N 1 - C 2 0.00000 0.03403 29. BD*( 2) N 1 - C 2 0.00000 0.03403 30. BD*( 3) N 1 - C 2 0.00014 0.79366 ------------------------------- Total Lewis 6.98728 ( 99.8183%) Valence non-Lewis 0.00014 ( 0.0020%) Rydberg non-Lewis 0.01258 ( 0.1797%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99982 -14.20002 2 N 1 S Val( 2S) 0.80283 -0.67062 3 N 1 S Ryd( 3S) 0.00086 1.21331 4 N 1 S Ryd( 4S) 0.00000 3.56153 5 N 1 px Val( 2p) 0.62266 -0.21322 6 N 1 px Ryd( 3p) 0.00000 0.72819 7 N 1 py Val( 2p) 0.62266 -0.21322 8 N 1 py Ryd( 3p) 0.00000 0.72819 9 N 1 pz Val( 2p) 0.55832 -0.21592 10 N 1 pz Ryd( 3p) 0.00284 0.71657 11 N 1 dxy Ryd( 3d) 0.00000 1.69574 12 N 1 dxz Ryd( 3d) 0.00262 1.78710 13 N 1 dyz Ryd( 3d) 0.00262 1.78710 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69574 15 N 1 dz2 Ryd( 3d) 0.00172 2.42279 16 C 2 S Cor( 1S) 0.99916 -10.19540 17 C 2 S Val( 2S) 0.45307 -0.28915 18 C 2 S Ryd( 3S) 0.00171 0.73915 19 C 2 S Ryd( 4S) 0.00011 3.69413 20 C 2 px Val( 2p) 0.37386 -0.10984 21 C 2 px Ryd( 3p) 0.00000 0.52769 22 C 2 py Val( 2p) 0.37386 -0.10984 23 C 2 py Ryd( 3p) 0.00000 0.52769 24 C 2 pz Val( 2p) 0.16922 0.04282 25 C 2 pz Ryd( 3p) 0.01008 0.53948 26 C 2 dxy Ryd( 3d) 0.00000 1.72209 27 C 2 dxz Ryd( 3d) 0.00086 2.26851 28 C 2 dyz Ryd( 3d) 0.00086 2.26851 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72209 30 C 2 dz2 Ryd( 3d) 0.00027 2.58411 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.11695 0.99982 2.60647 0.01066 3.61695 C 2 0.61695 0.99916 1.37002 0.01388 2.38305 ======================================================================= * Total * 0.50000 1.99898 3.97649 0.02454 6.00000 Natural Population -------------------------------------------------------- Core 1.99898 ( 99.9488% of 2) Valence 3.97649 ( 99.4122% of 4) Natural Minimal Basis 5.97546 ( 99.5910% of 6) Natural Rydberg Basis 0.02454 ( 0.4090% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.80)2p( 1.80)3d( 0.01) C 2 [core]2S( 0.45)2p( 0.92)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 5.99805 0.00195 2 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99898 ( 99.949% of 2) Valence Lewis 3.99907 ( 99.977% of 4) ================== ============================ Total Lewis 5.99805 ( 99.967% of 6) ----------------------------------------------------- Valence non-Lewis 0.00159 ( 0.026% of 6) Rydberg non-Lewis 0.00037 ( 0.006% of 6) ================== ============================ Total non-Lewis 0.00195 ( 0.033% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99968) BD ( 1) N 1 - C 2 ( 84.16%) 0.9174* N 1 s( 84.01%)p 0.19( 15.99%)d 0.00( 0.00%) 0.0000 0.9166 0.0049 0.0002 0.0000 0.0000 0.0000 0.0000 0.3959 -0.0562 0.0000 0.0000 0.0000 0.0000 0.0003 ( 15.84%) 0.3980* C 2 s( 7.30%)p12.68( 92.56%)d 0.02( 0.14%) 0.0000 -0.2606 -0.0660 0.0263 0.0000 0.0000 0.0000 0.0000 0.9510 -0.1453 0.0000 0.0000 0.0000 0.0000 0.0379 2. (1.00000) BD ( 2) N 1 - C 2 ( 62.53%) 0.7907* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0647 0.0000 0.0000 0.0000 ( 37.47%) 0.6121* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0478 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.53%) 0.7907* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0647 0.0000 0.0000 ( 37.47%) 0.6121* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0026 0.0000 0.0000 0.0000 0.0000 0.0478 0.0000 0.0000 4. (0.99940) BD ( 4) N 1 - C 2 ( 52.50%) 0.7246* N 1 s( 15.87%)p 5.28( 83.80%)d 0.02( 0.32%) 0.0000 -0.3964 0.0399 -0.0002 0.0000 0.0000 0.0000 0.0000 0.9153 -0.0132 0.0000 0.0000 0.0000 0.0000 -0.0569 ( 47.50%) 0.6892* C 2 s( 91.19%)p 0.10( 8.80%)d 0.00( 0.01%) 0.0000 -0.9537 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2747 -0.1119 0.0000 0.0000 0.0000 0.0000 -0.0098 5. (0.99982) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99916) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.00016) RY*( 1) N 1 s( 8.67%)p 9.21( 79.83%)d 1.33( 11.50%) 0.0000 0.0523 0.2748 0.0918 0.0000 0.0000 0.0000 0.0000 0.0025 0.8935 0.0000 0.0000 0.0000 0.0000 -0.3391 8. (0.00000) RY*( 2) N 1 s( 99.13%)p 0.01( 0.87%)d 0.00( 0.00%) 9. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 5) N 1 s( 91.21%)p 0.10( 8.79%)d 0.00( 0.00%) 12. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 14. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 15. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*(10) N 1 s( 1.11%)p 9.62( 10.71%)d79.21( 88.18%) 17. (0.00019) RY*( 1) C 2 s( 7.69%)p11.85( 91.11%)d 0.16( 1.20%) 0.0000 0.1489 0.2204 0.0783 0.0000 0.0000 0.0000 0.0000 -0.0869 -0.9506 0.0000 0.0000 0.0000 0.0000 -0.1096 18. (0.00002) RY*( 2) C 2 s( 74.52%)p 0.09( 6.63%)d 0.25( 18.85%) 19. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) C 2 s( 99.02%)p 0.01( 0.90%)d 0.00( 0.08%) 22. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 24. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 25. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(10) C 2 s( 20.28%)p 0.00( 0.00%)d 3.93( 79.71%) 27. (0.00124) BD*( 1) N 1 - C 2 ( 15.84%) 0.3980* N 1 s( 84.01%)p 0.19( 15.99%)d 0.00( 0.00%) 0.0000 -0.9166 -0.0049 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.3959 0.0562 0.0000 0.0000 0.0000 0.0000 -0.0003 ( 84.16%) -0.9174* C 2 s( 7.30%)p12.68( 92.56%)d 0.02( 0.14%) 0.0000 0.2606 0.0660 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.9510 0.1453 0.0000 0.0000 0.0000 0.0000 -0.0379 28. (0.00000) BD*( 2) N 1 - C 2 ( 37.47%) 0.6121* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 62.53%) -0.7907* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 29. (0.00000) BD*( 3) N 1 - C 2 ( 37.47%) 0.6121* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 62.53%) -0.7907* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 30. (0.00035) BD*( 4) N 1 - C 2 ( 47.50%) 0.6892* N 1 s( 15.87%)p 5.28( 83.80%)d 0.02( 0.32%) 0.0000 0.3964 -0.0399 0.0002 0.0000 0.0000 0.0000 0.0000 -0.9153 0.0132 0.0000 0.0000 0.0000 0.0000 0.0569 ( 52.50%) -0.7246* C 2 s( 91.19%)p 0.10( 8.80%)d 0.00( 0.01%) 0.0000 0.9537 -0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.2747 0.1119 0.0000 0.0000 0.0000 0.0000 0.0098 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 180.0 0.0 -- -- -- 180.0 0.0 180.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 - C 2 / 27. BD*( 1) N 1 - C 2 0.32 0.79 0.020 4. BD ( 4) N 1 - C 2 / 27. BD*( 1) N 1 - C 2 1.60 0.93 0.049 5. CR ( 1) N 1 / 17. RY*( 1) C 2 1.05 14.82 0.157 6. CR ( 1) C 2 / 7. RY*( 1) N 1 0.92 11.06 0.128 6. CR ( 1) C 2 / 17. RY*( 1) C 2 0.46 10.82 0.090 6. CR ( 1) C 2 / 27. BD*( 1) N 1 - C 2 4.63 10.23 0.275 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 0.99968 -0.75713 27(g) 2. BD ( 2) N 1 - C 2 1.00000 -0.37525 3. BD ( 3) N 1 - C 2 1.00000 -0.37525 4. BD ( 4) N 1 - C 2 0.99940 -0.89574 27(g) 5. CR ( 1) N 1 0.99982 -14.20002 17(v) 6. CR ( 1) C 2 0.99916 -10.19540 27(g),7(v),17(g) 7. RY*( 1) N 1 0.00016 0.86328 8. RY*( 2) N 1 0.00000 3.57184 9. RY*( 3) N 1 0.00000 0.72797 10. RY*( 4) N 1 0.00000 0.72797 11. RY*( 5) N 1 0.00000 1.11363 12. RY*( 6) N 1 0.00000 1.69574 13. RY*( 7) N 1 0.00000 1.78693 14. RY*( 8) N 1 0.00000 1.78693 15. RY*( 9) N 1 0.00000 1.69574 16. RY*( 10) N 1 0.00000 2.35991 17. RY*( 1) C 2 0.00019 0.62308 18. RY*( 2) C 2 0.00002 1.02874 19. RY*( 3) C 2 0.00000 0.52725 20. RY*( 4) C 2 0.00000 0.52725 21. RY*( 5) C 2 0.00000 3.66282 22. RY*( 6) C 2 0.00000 1.72209 23. RY*( 7) C 2 0.00000 2.26332 24. RY*( 8) C 2 0.00000 2.26332 25. RY*( 9) C 2 0.00000 1.72209 26. RY*( 10) C 2 0.00000 2.20724 27. BD*( 1) N 1 - C 2 0.00124 0.03654 28. BD*( 2) N 1 - C 2 0.00000 0.05823 29. BD*( 3) N 1 - C 2 0.00000 0.05823 30. BD*( 4) N 1 - C 2 0.00035 0.52401 ------------------------------- Total Lewis 5.99805 ( 99.9675%) Valence non-Lewis 0.00159 ( 0.0264%) Rydberg non-Lewis 0.00037 ( 0.0061%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.50000 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|UB3LYP|6-31G(d,p)|C1N1(2)|LD2416|0 8-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||Cyanide_Optimisation_ldm||0,2|N,0.632851 1752,-2.120743,0.|C,-0.5410610952,-2.120743,0.||Version=EM64W-G09RevD. 01|State=2-SG|HF=-92.7117474|S2=0.757409|S2-1=0.|S2A=0.750041|RMSD=5.2 45e-009|RMSF=2.918e-006|Dipole=-0.4988173,0.,0.|Quadrupole=0.2073467,- 0.1036733,-0.1036733,0.,0.,0.|PG=C*V [C*(C1N1)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:18:11 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\Computational Labs\1st yr lab\Cyanide\lmd_cyanide_optimisation.chk" ------------------------ Cyanide_Optimisation_ldm ------------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. N,0,0.6328511752,-2.120743,0. C,0,-0.5410610952,-2.120743,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1739 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 0.632851 -2.120743 0.000000 2 6 0 -0.541061 -2.120743 0.000000 --------------------------------------------------------------------- Stoichiometry CN(2) Framework group C*V[C*(CN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.541806 2 6 0 0.000000 0.000000 -0.632107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.7500141 56.7500141 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 18.9327970426 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.30D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\Computational Labs\1st yr lab\Cyanide\lmd_cyanide_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=994323. 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(UB3LYP) = -92.7117473840 A.U. after 1 cycles NFock= 1 Conv=0.44D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 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= 6 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 6 NVA= 23 NVB= 24 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 and R2 ints in memory in symmetry-blocked form, NReq=970447. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.39D-15 1.11D-08 XBig12= 9.87D+01 7.74D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.39D-15 1.11D-08 XBig12= 7.35D+01 3.09D+00. 6 vectors produced by pass 2 Test12= 3.39D-15 1.11D-08 XBig12= 8.33D+00 1.16D+00. 6 vectors produced by pass 3 Test12= 3.39D-15 1.11D-08 XBig12= 2.61D-01 2.00D-01. 6 vectors produced by pass 4 Test12= 3.39D-15 1.11D-08 XBig12= 4.27D-03 3.57D-02. 6 vectors produced by pass 5 Test12= 3.39D-15 1.11D-08 XBig12= 2.86D-05 2.12D-03. 4 vectors produced by pass 6 Test12= 3.39D-15 1.11D-08 XBig12= 1.35D-07 1.18D-04. 4 vectors produced by pass 7 Test12= 3.39D-15 1.11D-08 XBig12= 8.06D-10 9.38D-06. 1 vectors produced by pass 8 Test12= 3.39D-15 1.11D-08 XBig12= 2.39D-12 5.37D-07. 1 vectors produced by pass 9 Test12= 3.39D-15 1.11D-08 XBig12= 8.94D-15 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 46 with 6 vectors. Isotropic polarizability for W= 0.000000 16.34 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: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -14.40675 -10.30855 -0.95571 -0.49942 -0.40245 Alpha occ. eigenvalues -- -0.38441 -0.38441 Alpha virt. eigenvalues -- -0.00783 -0.00783 0.28561 0.50672 0.50672 Alpha virt. eigenvalues -- 0.52251 0.62263 0.74591 0.74591 0.75448 Alpha virt. eigenvalues -- 1.21850 1.48372 1.48372 1.48751 1.48751 Alpha virt. eigenvalues -- 1.91150 1.91150 2.27276 2.51028 2.51028 Alpha virt. eigenvalues -- 2.80122 3.59690 3.87576 Beta occ. eigenvalues -- -14.40238 -10.29384 -0.93340 -0.43197 -0.37525 Beta occ. eigenvalues -- -0.37525 Beta virt. eigenvalues -- -0.24139 0.01521 0.01521 0.30412 0.51985 Beta virt. eigenvalues -- 0.51985 0.57910 0.63705 0.74817 0.74817 Beta virt. eigenvalues -- 0.80086 1.22863 1.49529 1.49529 1.53107 Beta virt. eigenvalues -- 1.53107 1.92253 1.92253 2.32641 2.54940 Beta virt. eigenvalues -- 2.54940 2.84556 3.60775 3.91630 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.40675 -10.30855 -0.95571 -0.49942 -0.40245 1 1 N 1S 0.99273 -0.00066 -0.18373 0.12338 -0.05838 2 2S 0.03466 -0.00034 0.38650 -0.27556 0.11192 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 -0.00167 0.00005 -0.20490 -0.24918 0.47802 6 3S 0.00522 0.00115 0.32276 -0.39665 0.34002 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 -0.00077 0.00028 -0.04742 -0.12028 0.21271 10 4XX -0.00844 -0.00028 -0.01644 0.00407 0.00108 11 4YY -0.00844 -0.00028 -0.01644 0.00407 0.00108 12 4ZZ -0.00721 -0.00001 0.01527 0.01978 -0.02853 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 C 1S 0.00010 0.99237 -0.14509 -0.17109 -0.04845 17 2S 0.00015 0.04912 0.29386 0.38003 0.08728 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 -0.00060 0.00036 0.22218 -0.21730 -0.46193 21 3S -0.00189 -0.00537 0.09284 0.44818 0.29839 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 -0.00102 -0.00024 -0.01824 -0.11509 -0.17522 25 4XX 0.00010 -0.01079 -0.01991 -0.01101 0.00098 26 4YY 0.00010 -0.01079 -0.01991 -0.01101 0.00098 27 4ZZ -0.00095 -0.00936 0.01956 -0.01259 -0.00166 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.38441 -0.38441 -0.00783 -0.00783 0.28561 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.11124 2 2S 0.00000 0.00000 0.00000 0.00000 0.18695 3 2PX 0.00000 0.47080 -0.47231 0.00000 0.00000 4 2PY 0.47080 0.00000 0.00000 -0.47231 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12521 6 3S 0.00000 0.00000 0.00000 0.00000 3.24481 7 3PX 0.00000 0.26365 -0.55738 0.00000 0.00000 8 3PY 0.26365 0.00000 0.00000 -0.55738 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.49484 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.03781 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.03781 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03380 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03156 -0.01142 0.00000 0.00000 15 4YZ -0.03156 0.00000 0.00000 -0.01142 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.06506 17 2S 0.00000 0.00000 0.00000 0.00000 0.02285 18 2PX 0.00000 0.42361 0.48887 0.00000 0.00000 19 2PY 0.42361 0.00000 0.00000 0.48887 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00202 21 3S 0.00000 0.00000 0.00000 0.00000 -3.10954 22 3PX 0.00000 0.21025 0.60168 0.00000 0.00000 23 3PY 0.21025 0.00000 0.00000 0.60168 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -2.52806 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00425 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00425 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02617 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02520 -0.03802 0.00000 0.00000 30 4YZ 0.02520 0.00000 0.00000 -0.03802 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.50672 0.50672 0.52251 0.62263 0.74591 1 1 N 1S 0.00000 0.00000 0.03833 0.05358 0.00000 2 2S 0.00000 0.00000 -0.25713 -0.10784 0.00000 3 2PX -0.18510 0.00000 0.00000 0.00000 -0.94094 4 2PY 0.00000 -0.18510 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.13754 -0.40874 0.00000 6 3S 0.00000 0.00000 -0.42698 -0.60698 0.00000 7 3PX 0.01637 0.00000 0.00000 0.00000 1.35414 8 3PY 0.00000 0.01637 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.73031 1.52183 0.00000 10 4XX 0.00000 0.00000 -0.04152 -0.05130 0.00000 11 4YY 0.00000 0.00000 -0.04152 -0.05130 0.00000 12 4ZZ 0.00000 0.00000 -0.03455 0.02054 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.07655 0.00000 0.00000 0.00000 0.01428 15 4YZ 0.00000 0.07655 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.02998 0.00214 0.00000 17 2S 0.00000 0.00000 -0.94067 1.00640 0.00000 18 2PX -0.97272 0.00000 0.00000 0.00000 0.27658 19 2PY 0.00000 -0.97272 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.72187 0.32121 0.00000 21 3S 0.00000 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0.00000 0.00000 0.00000 0.00187 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99295 0.99641 0.99654 -0.00013 2 2S 0.88601 0.44445 0.44157 0.00288 3 2PX 0.70402 0.33760 0.36642 -0.02882 4 2PY 0.70402 0.33760 0.36642 -0.02882 5 2PZ 0.80247 0.50942 0.29305 0.21637 6 3S 0.97977 0.50156 0.47820 0.02336 7 3PX 0.43004 0.20385 0.22619 -0.02234 8 3PY 0.43004 0.20385 0.22619 -0.02234 9 3PZ 0.31324 0.16493 0.14831 0.01662 10 4XX -0.01839 -0.01063 -0.00776 -0.00287 11 4YY -0.01839 -0.01063 -0.00776 -0.00287 12 4ZZ -0.00418 0.00162 -0.00581 0.00743 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01233 0.00620 0.00613 0.00007 15 4YZ 0.01233 0.00620 0.00613 0.00007 16 2 C 1S 1.99223 0.99633 0.99590 0.00042 17 2S 0.80380 0.44718 0.35663 0.09055 18 2PX 0.55372 0.29521 0.25851 0.03670 19 2PY 0.55372 0.29521 0.25851 0.03670 20 2PZ 0.60342 0.48784 0.11558 0.37226 21 3S 0.60501 0.39765 0.20735 0.19030 22 3PX 0.28658 0.15188 0.13470 0.01718 23 3PY 0.28658 0.15188 0.13470 0.01718 24 3PZ 0.10708 0.09617 0.01091 0.08526 25 4XX -0.02477 -0.01431 -0.01046 -0.00385 26 4YY -0.02477 -0.01431 -0.01046 -0.00385 27 4ZZ 0.00451 0.00632 -0.00181 0.00812 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01332 0.00526 0.00806 -0.00280 30 4YZ 0.01332 0.00526 0.00806 -0.00280 Condensed to atoms (all electrons): 1 2 1 N 6.523336 0.702925 2 C 0.702925 5.070813 Atomic-Atomic Spin Densities. 1 2 1 N 0.128929 0.029684 2 C 0.029684 0.811704 Mulliken charges and spin densities: 1 2 1 N -0.226262 0.158612 2 C 0.226262 0.841388 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.226262 0.158612 2 C 0.226262 0.841388 APT charges: 1 1 N -0.050882 2 C 0.050882 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.050882 2 C 0.050882 Electronic spatial extent (au): = 39.3634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2679 Tot= 1.2679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6595 YY= -10.6595 ZZ= -10.2412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1394 YY= -0.1394 ZZ= 0.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0057 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2264 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2264 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6416 YYYY= -9.6416 ZZZZ= -31.7637 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2139 XXZZ= -6.8071 YYZZ= -6.8071 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.893279704256D+01 E-N=-2.539107180315D+02 KE= 9.184735550346D+01 Symmetry A1 KE= 8.600113390469D+01 Symmetry A2 KE=-8.759566243460D-51 Symmetry B1 KE= 2.923110799383D+00 Symmetry B2 KE= 2.923110799383D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.406753 21.960402 2 O -10.308552 15.871912 3 O -0.955711 2.296722 4 O -0.499419 1.935935 5 O -0.402451 1.771729 6 O -0.384409 1.452979 7 O -0.384409 1.452979 8 V -0.007830 1.677720 9 V -0.007830 1.677720 10 V 0.285609 1.134291 11 V 0.506715 1.907193 12 V 0.506715 1.907193 13 V 0.522512 1.902247 14 V 0.622627 1.688054 15 V 0.745912 2.645998 16 V 0.745912 2.645998 17 V 0.754478 3.383762 18 V 1.218501 2.551832 19 V 1.483717 2.609485 20 V 1.483717 2.609485 21 V 1.487515 2.848233 22 V 1.487515 2.848233 23 V 1.911496 3.053179 24 V 1.911496 3.053179 25 V 2.272757 3.997588 26 V 2.510281 3.835568 27 V 2.510281 3.835568 28 V 2.801223 5.423475 29 V 3.596897 9.527725 30 V 3.875760 9.717733 Orbital energies and kinetic energies (beta): 1 2 1 O -14.402375 21.967666 2 O -10.293838 15.887689 3 O -0.933399 2.270909 4 O -0.431970 2.038171 5 O -0.375250 1.470132 6 O -0.375250 1.470132 7 V -0.241395 1.511699 8 V 0.015207 1.635538 9 V 0.015207 1.635538 10 V 0.304121 1.096447 11 V 0.519848 1.935719 12 V 0.519848 1.935719 13 V 0.579097 2.029240 14 V 0.637054 1.700855 15 V 0.748175 2.647542 16 V 0.748175 2.647542 17 V 0.800857 3.411699 18 V 1.228630 2.586457 19 V 1.495295 2.607695 20 V 1.495295 2.607695 21 V 1.531068 2.850131 22 V 1.531068 2.850131 23 V 1.922534 3.054968 24 V 1.922534 3.054968 25 V 2.326409 3.952263 26 V 2.549395 3.828629 27 V 2.549395 3.828629 28 V 2.845556 5.457860 29 V 3.607748 9.533092 30 V 3.916297 9.719358 Total kinetic energy from orbitals= 9.184735550346D+01 Exact polarizability: 12.873 0.000 12.873 0.000 0.000 23.288 Approx polarizability: 12.083 0.000 12.083 0.000 0.000 55.062 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) -0.05516 -17.82183 -6.35927 -5.94472 2 C(13) 0.45845 515.38840 183.90339 171.91507 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.500169 -0.500169 1.000337 2 Atom -0.384966 -0.384966 0.769932 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5002 -19.290 -6.883 -6.435 1.0000 0.0000 0.0000 1 N(14) Bbb -0.5002 -19.290 -6.883 -6.435 0.0000 1.0000 0.0000 Bcc 1.0003 38.581 13.767 12.869 0.0000 0.0000 1.0000 Baa -0.3850 -51.659 -18.433 -17.232 1.0000 0.0000 0.0000 2 C(13) Bbb -0.3850 -51.659 -18.433 -17.232 0.0000 1.0000 0.0000 Bcc 0.7699 103.317 36.866 34.463 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: Cyanide_Optimisation_ldm Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99969 2 N 1 S Val( 2S) 1.62690 3 N 1 S Ryd( 3S) 0.00911 4 N 1 S Ryd( 4S) 0.00000 5 N 1 px Val( 2p) 1.19708 6 N 1 px Ryd( 3p) 0.00007 7 N 1 py Val( 2p) 1.19708 8 N 1 py Ryd( 3p) 0.00007 9 N 1 pz Val( 2p) 1.34614 10 N 1 pz Ryd( 3p) 0.00666 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00471 13 N 1 dyz Ryd( 3d) 0.00471 14 N 1 dx2y2 Ryd( 3d) 0.00000 15 N 1 dz2 Ryd( 3d) 0.00533 16 C 2 S Cor( 1S) 1.99886 17 C 2 S Val( 2S) 1.20006 18 C 2 S Ryd( 3S) 0.01158 19 C 2 S Ryd( 4S) 0.00021 20 C 2 px Val( 2p) 0.79685 21 C 2 px Ryd( 3p) 0.00000 22 C 2 py Val( 2p) 0.79685 23 C 2 py Ryd( 3p) 0.00000 24 C 2 pz Val( 2p) 0.77656 25 C 2 pz Ryd( 3p) 0.01835 26 C 2 dxy Ryd( 3d) 0.00000 27 C 2 dxz Ryd( 3d) 0.00130 28 C 2 dyz Ryd( 3d) 0.00130 29 C 2 dx2y2 Ryd( 3d) 0.00000 30 C 2 dz2 Ryd( 3d) 0.00055 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.39754 1.99969 5.36719 0.03066 7.39754 C 2 0.39754 1.99886 3.57031 0.03328 5.60246 ======================================================================= * Total * 0.00000 3.99855 8.93750 0.06395 13.00000 Natural Population -------------------------------------------------------- Core 3.99855 ( 99.9637% of 4) Valence 8.93750 ( 99.3056% of 9) Natural Minimal Basis 12.93605 ( 99.5081% of 13) Natural Rydberg Basis 0.06395 ( 0.4919% of 13) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.63)2p( 3.74)3S( 0.01)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.20)2p( 2.37)3S( 0.01)3p( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99987 -14.20383 2 N 1 S Val( 2S) 0.82407 -0.68491 3 N 1 S Ryd( 3S) 0.00825 1.20505 4 N 1 S Ryd( 4S) 0.00000 3.55128 5 N 1 px Val( 2p) 0.57441 -0.20868 6 N 1 px Ryd( 3p) 0.00006 0.72673 7 N 1 py Val( 2p) 0.57441 -0.20868 8 N 1 py Ryd( 3p) 0.00006 0.72673 9 N 1 pz Val( 2p) 0.78782 -0.28800 10 N 1 pz Ryd( 3p) 0.00382 0.69429 11 N 1 dxy Ryd( 3d) 0.00000 1.69946 12 N 1 dxz Ryd( 3d) 0.00210 1.76628 13 N 1 dyz Ryd( 3d) 0.00210 1.76628 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69946 15 N 1 dz2 Ryd( 3d) 0.00361 2.38997 16 C 2 S Cor( 1S) 0.99970 -10.20915 17 C 2 S Val( 2S) 0.74699 -0.36310 18 C 2 S Ryd( 3S) 0.00986 0.71222 19 C 2 S Ryd( 4S) 0.00010 3.66150 20 C 2 px Val( 2p) 0.42298 -0.14806 21 C 2 px Ryd( 3p) 0.00000 0.51431 22 C 2 py Val( 2p) 0.42298 -0.14806 23 C 2 py Ryd( 3p) 0.00000 0.51431 24 C 2 pz Val( 2p) 0.60733 -0.09030 25 C 2 pz Ryd( 3p) 0.00828 0.49793 26 C 2 dxy Ryd( 3d) 0.00000 1.69575 27 C 2 dxz Ryd( 3d) 0.00044 2.20761 28 C 2 dyz Ryd( 3d) 0.00044 2.20761 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.69575 30 C 2 dz2 Ryd( 3d) 0.00028 2.50452 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28060 0.99987 2.76072 0.02000 3.78060 C 2 -0.21940 0.99970 2.20029 0.01940 3.21940 ======================================================================= * Total * -0.50000 1.99957 4.96102 0.03941 7.00000 Natural Population -------------------------------------------------------- Core 1.99957 ( 99.9787% of 2) Valence 4.96102 ( 99.2203% of 5) Natural Minimal Basis 6.96059 ( 99.4370% of 7) Natural Rydberg Basis 0.03941 ( 0.5630% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.82)2p( 1.94)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.75)2p( 1.45)3S( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 6.98728 0.01272 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99957 ( 99.979% of 2) Valence Lewis 4.98771 ( 99.754% of 5) ================== ============================ Total Lewis 6.98728 ( 99.818% of 7) ----------------------------------------------------- Valence non-Lewis 0.00014 ( 0.002% of 7) Rydberg non-Lewis 0.01258 ( 0.180% of 7) ================== ============================ Total non-Lewis 0.01272 ( 0.182% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - C 2 ( 57.66%) 0.7593* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9981 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0603 0.0000 0.0000 0.0000 ( 42.34%) 0.6507* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0322 0.0000 0.0000 0.0000 2. (1.00000) BD ( 2) N 1 - C 2 ( 57.66%) 0.7593* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0105 0.0000 0.0000 0.0000 0.0000 -0.0603 0.0000 0.0000 ( 42.34%) 0.6507* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0010 0.0000 0.0000 0.0000 0.0000 0.0322 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.69%) 0.7918* N 1 s( 45.99%)p 1.16( 53.54%)d 0.01( 0.47%) 0.0000 -0.6751 0.0644 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7305 0.0426 0.0000 0.0000 0.0000 0.0000 -0.0684 ( 37.31%) 0.6108* C 2 s( 39.87%)p 1.51( 60.06%)d 0.00( 0.07%) 0.0000 -0.6207 0.1156 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.7698 -0.0899 0.0000 0.0000 0.0000 0.0000 -0.0266 4. (0.99987) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99970) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99410) LP ( 1) N 1 s( 54.34%)p 0.84( 45.62%)d 0.00( 0.04%) -0.0004 0.7359 0.0440 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6752 -0.0148 0.0000 0.0000 0.0000 0.0000 -0.0200 7. (0.99361) LP ( 1) C 2 s( 61.04%)p 0.64( 38.96%)d 0.00( 0.00%) -0.0004 0.7791 0.0579 0.0008 0.0000 0.0000 0.0000 0.0000 -0.6234 0.0315 0.0000 0.0000 0.0000 0.0000 0.0029 8. (0.00648) RY*( 1) N 1 s( 57.26%)p 0.67( 38.47%)d 0.07( 4.26%) 0.0000 0.0397 0.7556 0.0082 0.0000 0.0000 0.0000 0.0000 -0.0851 0.6144 0.0000 0.0000 0.0000 0.0000 -0.2065 9. (0.00006) RY*( 2) N 1 s( 43.27%)p 1.09( 47.20%)d 0.22( 9.53%) 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( 98.91%)p 0.01( 0.91%)d 0.00( 0.18%) 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( 0.36%)d99.99( 99.64%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 0.22%)p65.47( 14.27%)d99.99( 85.51%) 18. (0.00601) RY*( 1) C 2 s( 27.81%)p 2.59( 72.10%)d 0.00( 0.09%) 0.0000 0.0817 0.5064 0.1225 0.0000 0.0000 0.0000 0.0000 0.1068 -0.8424 0.0000 0.0000 0.0000 0.0000 0.0305 19. (0.00002) RY*( 2) C 2 s( 55.94%)p 0.42( 23.71%)d 0.36( 20.35%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) C 2 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 15.45%)p 0.33( 5.07%)d 5.15( 79.48%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 42.34%) 0.6507* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) ( 57.66%) -0.7593* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 42.34%) 0.6507* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) ( 57.66%) -0.7593* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 30. (0.00014) BD*( 3) N 1 - C 2 ( 37.31%) 0.6108* N 1 s( 45.99%)p 1.16( 53.54%)d 0.01( 0.47%) 0.0000 0.6751 -0.0644 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7305 -0.0426 0.0000 0.0000 0.0000 0.0000 0.0684 ( 62.69%) -0.7918* C 2 s( 39.87%)p 1.51( 60.06%)d 0.00( 0.07%) 0.0000 0.6207 -0.1156 0.0040 0.0000 0.0000 0.0000 0.0000 0.7698 0.0899 0.0000 0.0000 0.0000 0.0000 0.0266 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 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) C 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 3. BD ( 3) N 1 - C 2 / 18. RY*( 1) C 2 0.37 1.69 0.032 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.36 14.84 0.237 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.20 11.21 0.147 5. CR ( 1) C 2 / 9. RY*( 2) N 1 0.34 11.33 0.078 5. CR ( 1) C 2 / 30. BD*( 3) N 1 - C 2 0.93 11.00 0.128 6. LP ( 1) N 1 / 18. RY*( 1) C 2 5.76 1.21 0.106 6. LP ( 1) N 1 / 22. RY*( 5) C 2 0.51 3.85 0.056 7. LP ( 1) C 2 / 8. RY*( 1) N 1 6.69 1.50 0.126 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 1.00000 -0.38441 2. BD ( 2) N 1 - C 2 1.00000 -0.38441 3. BD ( 3) N 1 - C 2 1.00000 -1.05669 18(g) 4. CR ( 1) N 1 0.99987 -14.20471 18(v) 5. CR ( 1) C 2 0.99970 -10.20958 8(v),30(g),9(v) 6. LP ( 1) N 1 0.99410 -0.58057 18(v),22(v) 7. LP ( 1) C 2 0.99361 -0.49663 8(v) 8. RY*( 1) N 1 0.00648 0.99940 9. RY*( 2) N 1 0.00006 1.12181 10. RY*( 3) N 1 0.00000 0.72552 11. RY*( 4) N 1 0.00000 0.72552 12. RY*( 5) N 1 0.00000 3.51838 13. RY*( 6) N 1 0.00000 1.69946 14. RY*( 7) N 1 0.00000 1.76604 15. RY*( 8) N 1 0.00000 1.76604 16. RY*( 9) N 1 0.00000 1.69946 17. RY*( 10) N 1 0.00000 2.18397 18. RY*( 1) C 2 0.00601 0.63423 19. RY*( 2) C 2 0.00002 1.32972 20. RY*( 3) C 2 0.00000 0.51415 21. RY*( 4) C 2 0.00000 0.51415 22. RY*( 5) C 2 0.00000 3.26674 23. RY*( 6) C 2 0.00000 1.69575 24. RY*( 7) C 2 0.00000 2.20285 25. RY*( 8) C 2 0.00000 2.20285 26. RY*( 9) C 2 0.00000 1.69575 27. RY*( 10) C 2 0.00000 2.07774 28. BD*( 1) N 1 - C 2 0.00000 0.03403 29. BD*( 2) N 1 - C 2 0.00000 0.03403 30. BD*( 3) N 1 - C 2 0.00014 0.79366 ------------------------------- Total Lewis 6.98728 ( 99.8183%) Valence non-Lewis 0.00014 ( 0.0020%) Rydberg non-Lewis 0.01258 ( 0.1797%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99982 -14.20002 2 N 1 S Val( 2S) 0.80283 -0.67062 3 N 1 S Ryd( 3S) 0.00086 1.21331 4 N 1 S Ryd( 4S) 0.00000 3.56153 5 N 1 px Val( 2p) 0.62266 -0.21322 6 N 1 px Ryd( 3p) 0.00000 0.72819 7 N 1 py Val( 2p) 0.62266 -0.21322 8 N 1 py Ryd( 3p) 0.00000 0.72819 9 N 1 pz Val( 2p) 0.55832 -0.21592 10 N 1 pz Ryd( 3p) 0.00284 0.71657 11 N 1 dxy Ryd( 3d) 0.00000 1.69574 12 N 1 dxz Ryd( 3d) 0.00262 1.78710 13 N 1 dyz Ryd( 3d) 0.00262 1.78710 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69574 15 N 1 dz2 Ryd( 3d) 0.00172 2.42279 16 C 2 S Cor( 1S) 0.99916 -10.19540 17 C 2 S Val( 2S) 0.45307 -0.28915 18 C 2 S Ryd( 3S) 0.00171 0.73915 19 C 2 S Ryd( 4S) 0.00011 3.69413 20 C 2 px Val( 2p) 0.37386 -0.10984 21 C 2 px Ryd( 3p) 0.00000 0.52769 22 C 2 py Val( 2p) 0.37386 -0.10984 23 C 2 py Ryd( 3p) 0.00000 0.52769 24 C 2 pz Val( 2p) 0.16922 0.04282 25 C 2 pz Ryd( 3p) 0.01008 0.53948 26 C 2 dxy Ryd( 3d) 0.00000 1.72209 27 C 2 dxz Ryd( 3d) 0.00086 2.26851 28 C 2 dyz Ryd( 3d) 0.00086 2.26851 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72209 30 C 2 dz2 Ryd( 3d) 0.00027 2.58411 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.11695 0.99982 2.60647 0.01066 3.61695 C 2 0.61695 0.99916 1.37002 0.01388 2.38305 ======================================================================= * Total * 0.50000 1.99898 3.97649 0.02454 6.00000 Natural Population -------------------------------------------------------- Core 1.99898 ( 99.9488% of 2) Valence 3.97649 ( 99.4122% of 4) Natural Minimal Basis 5.97546 ( 99.5910% of 6) Natural Rydberg Basis 0.02454 ( 0.4090% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.80)2p( 1.80)3d( 0.01) C 2 [core]2S( 0.45)2p( 0.92)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 5.99805 0.00195 2 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99898 ( 99.949% of 2) Valence Lewis 3.99907 ( 99.977% of 4) ================== ============================ Total Lewis 5.99805 ( 99.967% of 6) ----------------------------------------------------- Valence non-Lewis 0.00159 ( 0.026% of 6) Rydberg non-Lewis 0.00037 ( 0.006% of 6) ================== ============================ Total non-Lewis 0.00195 ( 0.033% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99968) BD ( 1) N 1 - C 2 ( 84.16%) 0.9174* N 1 s( 84.01%)p 0.19( 15.99%)d 0.00( 0.00%) 0.0000 0.9166 0.0049 0.0002 0.0000 0.0000 0.0000 0.0000 0.3959 -0.0562 0.0000 0.0000 0.0000 0.0000 0.0003 ( 15.84%) 0.3980* C 2 s( 7.30%)p12.68( 92.56%)d 0.02( 0.14%) 0.0000 -0.2606 -0.0660 0.0263 0.0000 0.0000 0.0000 0.0000 0.9510 -0.1453 0.0000 0.0000 0.0000 0.0000 0.0379 2. (1.00000) BD ( 2) N 1 - C 2 ( 62.53%) 0.7907* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0647 0.0000 0.0000 0.0000 ( 37.47%) 0.6121* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9989 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0478 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.53%) 0.7907* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0647 0.0000 0.0000 ( 37.47%) 0.6121* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0026 0.0000 0.0000 0.0000 0.0000 0.0478 0.0000 0.0000 4. (0.99940) BD ( 4) N 1 - C 2 ( 52.50%) 0.7246* N 1 s( 15.87%)p 5.28( 83.80%)d 0.02( 0.32%) 0.0000 -0.3964 0.0399 -0.0002 0.0000 0.0000 0.0000 0.0000 0.9153 -0.0132 0.0000 0.0000 0.0000 0.0000 -0.0569 ( 47.50%) 0.6892* C 2 s( 91.19%)p 0.10( 8.80%)d 0.00( 0.01%) 0.0000 -0.9537 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2747 -0.1119 0.0000 0.0000 0.0000 0.0000 -0.0098 5. (0.99982) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99916) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.00016) RY*( 1) N 1 s( 8.67%)p 9.21( 79.83%)d 1.33( 11.50%) 0.0000 0.0523 0.2748 0.0918 0.0000 0.0000 0.0000 0.0000 0.0025 0.8935 0.0000 0.0000 0.0000 0.0000 -0.3391 8. (0.00000) RY*( 2) N 1 s( 99.13%)p 0.01( 0.87%)d 0.00( 0.00%) 9. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 5) N 1 s( 91.21%)p 0.10( 8.79%)d 0.00( 0.00%) 12. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 14. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 15. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*(10) N 1 s( 1.11%)p 9.62( 10.71%)d79.21( 88.18%) 17. (0.00019) RY*( 1) C 2 s( 7.69%)p11.85( 91.11%)d 0.16( 1.20%) 0.0000 0.1489 0.2204 0.0783 0.0000 0.0000 0.0000 0.0000 -0.0869 -0.9506 0.0000 0.0000 0.0000 0.0000 -0.1096 18. (0.00002) RY*( 2) C 2 s( 74.52%)p 0.09( 6.63%)d 0.25( 18.85%) 19. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) C 2 s( 99.02%)p 0.01( 0.90%)d 0.00( 0.08%) 22. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 24. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 25. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(10) C 2 s( 20.28%)p 0.00( 0.00%)d 3.93( 79.71%) 27. (0.00124) BD*( 1) N 1 - C 2 ( 15.84%) 0.3980* N 1 s( 84.01%)p 0.19( 15.99%)d 0.00( 0.00%) 0.0000 -0.9166 -0.0049 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.3959 0.0562 0.0000 0.0000 0.0000 0.0000 -0.0003 ( 84.16%) -0.9174* C 2 s( 7.30%)p12.68( 92.56%)d 0.02( 0.14%) 0.0000 0.2606 0.0660 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.9510 0.1453 0.0000 0.0000 0.0000 0.0000 -0.0379 28. (0.00000) BD*( 2) N 1 - C 2 ( 37.47%) 0.6121* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 62.53%) -0.7907* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 29. (0.00000) BD*( 3) N 1 - C 2 ( 37.47%) 0.6121* N 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 62.53%) -0.7907* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 30. (0.00035) BD*( 4) N 1 - C 2 ( 47.50%) 0.6892* N 1 s( 15.87%)p 5.28( 83.80%)d 0.02( 0.32%) 0.0000 0.3964 -0.0399 0.0002 0.0000 0.0000 0.0000 0.0000 -0.9153 0.0132 0.0000 0.0000 0.0000 0.0000 0.0569 ( 52.50%) -0.7246* C 2 s( 91.19%)p 0.10( 8.80%)d 0.00( 0.01%) 0.0000 0.9537 -0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.2747 0.1119 0.0000 0.0000 0.0000 0.0000 0.0098 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 180.0 0.0 -- -- -- 180.0 0.0 180.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 - C 2 / 27. BD*( 1) N 1 - C 2 0.32 0.79 0.020 4. BD ( 4) N 1 - C 2 / 27. BD*( 1) N 1 - C 2 1.60 0.93 0.049 5. CR ( 1) N 1 / 17. RY*( 1) C 2 1.05 14.82 0.157 6. CR ( 1) C 2 / 7. RY*( 1) N 1 0.92 11.06 0.128 6. CR ( 1) C 2 / 17. RY*( 1) C 2 0.46 10.82 0.090 6. CR ( 1) C 2 / 27. BD*( 1) N 1 - C 2 4.63 10.23 0.275 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 0.99968 -0.75713 27(g) 2. BD ( 2) N 1 - C 2 1.00000 -0.37525 3. BD ( 3) N 1 - C 2 1.00000 -0.37525 4. BD ( 4) N 1 - C 2 0.99940 -0.89574 27(g) 5. CR ( 1) N 1 0.99982 -14.20002 17(v) 6. CR ( 1) C 2 0.99916 -10.19540 27(g),7(v),17(g) 7. RY*( 1) N 1 0.00016 0.86328 8. RY*( 2) N 1 0.00000 3.57184 9. RY*( 3) N 1 0.00000 0.72797 10. RY*( 4) N 1 0.00000 0.72797 11. RY*( 5) N 1 0.00000 1.11363 12. RY*( 6) N 1 0.00000 1.69574 13. RY*( 7) N 1 0.00000 1.78693 14. RY*( 8) N 1 0.00000 1.78693 15. RY*( 9) N 1 0.00000 1.69574 16. RY*( 10) N 1 0.00000 2.35991 17. RY*( 1) C 2 0.00019 0.62308 18. RY*( 2) C 2 0.00002 1.02874 19. RY*( 3) C 2 0.00000 0.52725 20. RY*( 4) C 2 0.00000 0.52725 21. RY*( 5) C 2 0.00000 3.66282 22. RY*( 6) C 2 0.00000 1.72209 23. RY*( 7) C 2 0.00000 2.26332 24. RY*( 8) C 2 0.00000 2.26332 25. RY*( 9) C 2 0.00000 1.72209 26. RY*( 10) C 2 0.00000 2.20724 27. BD*( 1) N 1 - C 2 0.00124 0.03654 28. BD*( 2) N 1 - C 2 0.00000 0.05823 29. BD*( 3) N 1 - C 2 0.00000 0.05823 30. BD*( 4) N 1 - C 2 0.00035 0.52401 ------------------------------- Total Lewis 5.99805 ( 99.9675%) Valence non-Lewis 0.00159 ( 0.0264%) Rydberg non-Lewis 0.00037 ( 0.0061%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0006 0.0010 1.4140 1.4140 2160.7228 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0767570 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 SG Frequencies -- 2160.7228 Red. masses -- 12.8481 Frc consts -- 35.3418 IR Inten -- 13.3163 Atom AN X Y Z 1 7 0.00 0.00 0.65 2 6 0.00 0.00 -0.76 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Molecular mass: 26.00307 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 31.80160 31.80160 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.72357 Rotational constant (GHZ): 56.750014 Zero-point vibrational energy 12924.0 (Joules/Mol) 3.08891 (Kcal/Mol) Vibrational temperatures: 3108.79 (Kelvin) Zero-point correction= 0.004922 (Hartree/Particle) Thermal correction to Energy= 0.007283 Thermal correction to Enthalpy= 0.008227 Thermal correction to Gibbs Free Energy= -0.014769 Sum of electronic and zero-point Energies= -92.706825 Sum of electronic and thermal Energies= -92.704464 Sum of electronic and thermal Enthalpies= -92.703520 Sum of electronic and thermal Free Energies= -92.726516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.570 4.974 48.400 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 35.703 Rotational 0.592 1.987 11.318 Vibrational 3.089 0.006 0.001 Q Log10(Q) Ln(Q) Total Bot 0.621082D+07 6.793149 15.641804 Total V=0 0.114112D+10 9.057332 20.855277 Vib (Bot) 0.544290D-02 -2.264170 -5.213444 Vib (V=0) 0.100003D+01 0.000013 0.000030 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.521185D+07 6.716992 15.466446 Rotational 0.109470D+03 2.039297 4.695654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000005055 0.000000000 0.000000000 2 6 0.000005055 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005055 RMS 0.000002919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005055 RMS 0.000005055 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 1.14175 ITU= 0 Eigenvalues --- 1.14175 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21837 -0.00001 0.00000 0.00000 0.00000 2.21837 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.119094D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|UB3LYP|6-31G(d,p)|C1N1(2)|LD2416|0 8-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6 -31G(d,p) Freq||Cyanide_Optimisation_ldm||0,2|N,0.6328511752,-2.120743 ,0.|C,-0.5410610952,-2.120743,0.||Version=EM64W-G09RevD.01|State=2-SG| HF=-92.7117474|S2=0.757409|S2-1=0.|S2A=0.750041|RMSD=4.439e-010|RMSF=2 .919e-006|ZeroPoint=0.0049225|Thermal=0.0072832|Dipole=-0.4988174,0.,0 .|DipoleDeriv=0.2971022,0.,0.,0.,-0.2248742,0.,0.,0.,-0.2248742,-0.297 1022,0.,0.,0.,0.2248742,0.,0.,0.,0.2248742|Polar=23.2882609,0.,12.8733 425,0.,0.,12.8733425|PG=C*V [C*(C1N1)]|NImag=0||1.14174593,0.,0.000000 49,0.,0.,0.00000049,-1.14174593,0.,0.,1.14174593,0.,-0.00000049,0.,0., 0.00000049,0.,0.,-0.00000049,0.,0.,0.00000049||0.00000506,0.,0.,-0.000 00506,0.,0.|||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:18:20 2017.