Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4748. 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 21-Mar-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_CN.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) scrf=check guess=tcheck geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,40=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=1,70=2,71=1,74=-5,75=-5,116=-2/1,2,3; 4/5=101/1; 5/5=2/2; 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=1,70=5,71=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; ---------------- CN- Optimisation ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N 0. 0. 0.54181 C 0. 0. -0.63211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1739 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.541806 2 6 0 0.000000 0.000000 -0.632107 --------------------------------------------------------------------- Stoichiometry CN(1-) 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 56.7499435 56.7499435 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 7 beta electrons nuclear repulsion energy 18.9327852752 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: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_CN.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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0125 S= 0.0123 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=994383. 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) = -92.8243203902 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) (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) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.00152 -9.86382 -0.56523 -0.10422 -0.01859 Alpha occ. eigenvalues -- -0.01859 0.01914 Alpha virt. eigenvalues -- 0.35820 0.35820 0.59239 0.84557 0.84557 Alpha virt. eigenvalues -- 0.88466 0.94107 1.06543 1.06543 1.14639 Alpha virt. eigenvalues -- 1.54733 1.86038 1.86038 1.89205 1.89205 Alpha virt. eigenvalues -- 2.28634 2.28634 2.68309 2.90863 2.90863 Alpha virt. eigenvalues -- 3.20159 3.95566 4.30159 Beta occ. eigenvalues -- -14.00152 -9.86382 -0.56523 -0.10422 -0.01859 Beta occ. eigenvalues -- -0.01859 0.01914 Beta virt. eigenvalues -- 0.35820 0.35820 0.59239 0.84557 0.84557 Beta virt. eigenvalues -- 0.88466 0.94107 1.06543 1.06543 1.14639 Beta virt. eigenvalues -- 1.54733 1.86038 1.86038 1.89205 1.89205 Beta virt. eigenvalues -- 2.28634 2.28634 2.68309 2.90863 2.90863 Beta virt. eigenvalues -- 3.20159 3.95566 4.30159 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00152 -9.86382 -0.56523 -0.10422 -0.01859 1 1 N 1S 0.99276 -0.00067 -0.18741 -0.12719 0.00000 2 2S 0.03456 -0.00036 0.37536 0.25662 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.46227 5 2PZ -0.00140 0.00052 -0.18612 0.36354 0.00000 6 3S 0.00476 0.00039 0.34714 0.46660 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.32130 9 3PZ -0.00059 0.00108 -0.03809 0.24092 0.00000 10 4XX -0.00827 -0.00019 -0.01414 -0.00304 0.00000 11 4YY -0.00827 -0.00019 -0.01414 -0.00304 0.00000 12 4ZZ -0.00740 -0.00068 0.00690 -0.04182 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 -0.02713 16 2 C 1S 0.00011 0.99259 -0.14091 0.15208 0.00000 17 2S 0.00024 0.04832 0.25977 -0.28607 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.34671 20 2PZ -0.00043 0.00232 0.21684 0.03553 0.00000 21 3S -0.00161 -0.00471 0.12065 -0.35420 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.22631 24 3PZ -0.00086 -0.00043 -0.00293 0.09745 0.00000 25 4XX 0.00009 -0.01030 -0.01895 0.00794 0.00000 26 4YY 0.00009 -0.01030 -0.01895 0.00794 0.00000 27 4ZZ -0.00082 -0.00874 0.01826 0.02764 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 0.03064 6 7 8 9 10 O O V V V Eigenvalues -- -0.01859 0.01914 0.35820 0.35820 0.59239 1 1 N 1S 0.00000 -0.00918 0.00000 0.00000 -0.11500 2 2S 0.00000 -0.00690 0.00000 0.00000 0.17088 3 2PX 0.46227 0.00000 0.00000 -0.40973 0.00000 4 2PY 0.00000 0.00000 -0.40973 0.00000 0.00000 5 2PZ 0.00000 0.36474 0.00000 0.00000 -0.06642 6 3S 0.00000 0.14016 0.00000 0.00000 3.42183 7 3PX 0.32130 0.00000 0.00000 -0.62374 0.00000 8 3PY 0.00000 0.00000 -0.62374 0.00000 0.00000 9 3PZ 0.00000 0.24338 0.00000 0.00000 -1.61677 10 4XX 0.00000 -0.00118 0.00000 0.00000 -0.03564 11 4YY 0.00000 -0.00118 0.00000 0.00000 -0.03564 12 4ZZ 0.00000 -0.02107 0.00000 0.00000 0.05378 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02713 0.00000 0.00000 -0.00794 0.00000 15 4YZ 0.00000 0.00000 -0.00794 0.00000 0.00000 16 2 C 1S 0.00000 -0.09388 0.00000 0.00000 0.05836 17 2S 0.00000 0.12045 0.00000 0.00000 0.07255 18 2PX 0.34671 0.00000 0.00000 0.41432 0.00000 19 2PY 0.00000 0.00000 0.41432 0.00000 0.00000 20 2PZ 0.00000 -0.43995 0.00000 0.00000 0.00282 21 3S 0.00000 0.60006 0.00000 0.00000 -3.30765 22 3PX 0.22631 0.00000 0.00000 0.74577 0.00000 23 3PY 0.00000 0.00000 0.74577 0.00000 0.00000 24 3PZ 0.00000 -0.21527 0.00000 0.00000 -2.61395 25 4XX 0.00000 -0.00069 0.00000 0.00000 0.01253 26 4YY 0.00000 -0.00069 0.00000 0.00000 0.01253 27 4ZZ 0.00000 -0.03132 0.00000 0.00000 -0.01374 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03064 0.00000 0.00000 -0.01376 0.00000 30 4YZ 0.00000 0.00000 -0.01376 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84557 0.84557 0.88466 0.94107 1.06543 1 1 N 1S 0.00000 0.00000 0.04154 0.04209 0.00000 2 2S 0.00000 0.00000 -0.27998 -0.01688 0.00000 3 2PX 0.00000 -0.22258 0.00000 0.00000 0.00000 4 2PY -0.22258 0.00000 0.00000 0.00000 -0.96685 5 2PZ 0.00000 0.00000 -0.36878 -0.34769 0.00000 6 3S 0.00000 0.00000 -0.41579 -0.44192 0.00000 7 3PX 0.00000 0.10627 0.00000 0.00000 0.00000 8 3PY 0.10627 0.00000 0.00000 0.00000 1.31212 9 3PZ 0.00000 0.00000 1.10152 1.21672 0.00000 10 4XX 0.00000 0.00000 -0.06314 -0.03265 0.00000 11 4YY 0.00000 0.00000 -0.06314 -0.03265 0.00000 12 4ZZ 0.00000 0.00000 -0.06555 0.02077 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08323 0.00000 0.00000 0.00000 15 4YZ 0.08323 0.00000 0.00000 0.00000 0.00215 16 2 C 1S 0.00000 0.00000 0.04570 -0.01353 0.00000 17 2S 0.00000 0.00000 -0.63454 1.25825 0.00000 18 2PX 0.00000 -1.01268 0.00000 0.00000 0.00000 19 2PY -1.01268 0.00000 0.00000 0.00000 0.34151 20 2PZ 0.00000 0.00000 0.74351 0.10273 0.00000 21 3S 0.00000 0.00000 1.71450 -0.48691 0.00000 22 3PX 0.00000 1.03366 0.00000 0.00000 0.00000 23 3PY 1.03366 0.00000 0.00000 0.00000 -0.77371 24 3PZ 0.00000 0.00000 -0.25104 0.10966 0.00000 25 4XX 0.00000 0.00000 -0.07835 0.07258 0.00000 26 4YY 0.00000 0.00000 -0.07835 0.07258 0.00000 27 4ZZ 0.00000 0.00000 -0.03468 0.16132 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03810 0.00000 0.00000 0.00000 30 4YZ -0.03810 0.00000 0.00000 0.00000 -0.07306 16 17 18 19 20 V V V V V Eigenvalues -- 1.06543 1.14639 1.54733 1.86038 1.86038 1 1 N 1S 0.00000 -0.07533 -0.05553 0.00000 0.00000 2 2S 0.00000 -0.39671 -1.71013 0.00000 0.00000 3 2PX -0.96685 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.71580 0.34880 0.00000 0.00000 6 3S 0.00000 1.79989 6.19422 0.00000 0.00000 7 3PX 1.31212 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.34171 -2.38718 0.00000 0.00000 10 4XX 0.00000 -0.04620 -0.25094 0.00000 0.56575 11 4YY 0.00000 -0.04620 -0.25094 0.00000 -0.56575 12 4ZZ 0.00000 -0.36894 -0.19287 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65327 0.00000 14 4XZ 0.00215 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 0.06610 -0.04173 0.00000 0.00000 17 2S 0.00000 -0.35138 0.45208 0.00000 0.00000 18 2PX 0.34151 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.77315 0.15691 0.00000 0.00000 21 3S 0.00000 -0.89660 -4.62795 0.00000 0.00000 22 3PX -0.77371 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.20134 -2.50022 0.00000 0.00000 25 4XX 0.00000 -0.08636 0.12904 0.00000 0.58142 26 4YY 0.00000 -0.08636 0.12904 0.00000 -0.58142 27 4ZZ 0.00000 0.20960 -0.20536 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.67136 0.00000 29 4XZ -0.07306 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 -- 1.89205 1.89205 2.28634 2.28634 2.68309 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06540 2 2S 0.00000 0.00000 0.00000 0.00000 -0.68458 3 2PX 0.00000 -0.21311 0.00000 0.00000 0.00000 4 2PY -0.21311 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50763 6 3S 0.00000 0.00000 0.00000 0.00000 1.25207 7 3PX 0.00000 0.01541 0.00000 0.00000 0.00000 8 3PY 0.01541 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.89403 10 4XX 0.00000 0.00000 0.00000 0.66697 -0.46298 11 4YY 0.00000 0.00000 0.00000 -0.66697 -0.46298 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.46735 13 4XY 0.00000 0.00000 0.77015 0.00000 0.00000 14 4XZ 0.00000 -0.59787 0.00000 0.00000 0.00000 15 4YZ -0.59787 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11228 17 2S 0.00000 0.00000 0.00000 0.00000 -0.14712 18 2PX 0.00000 -0.25784 0.00000 0.00000 0.00000 19 2PY -0.25784 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15920 21 3S 0.00000 0.00000 0.00000 0.00000 -0.38131 22 3PX 0.00000 0.09449 0.00000 0.00000 0.00000 23 3PY 0.09449 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01604 25 4XX 0.00000 0.00000 0.00000 -0.65336 -0.61130 26 4YY 0.00000 0.00000 0.00000 0.65336 -0.61130 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.74117 28 4XY 0.00000 0.00000 -0.75443 0.00000 0.00000 29 4XZ 0.00000 0.61011 0.00000 0.00000 0.00000 30 4YZ 0.61011 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.90863 2.90863 3.20159 3.95566 4.30159 1 1 N 1S 0.00000 0.00000 -0.04190 -0.46864 0.09770 2 2S 0.00000 0.00000 0.04827 1.07082 0.13697 3 2PX 0.00000 -0.15509 0.00000 0.00000 0.00000 4 2PY -0.15509 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.88562 0.22839 -0.43022 6 3S 0.00000 0.00000 2.82379 4.01704 -0.91077 7 3PX 0.00000 -0.41707 0.00000 0.00000 0.00000 8 3PY -0.41707 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.53188 -1.03972 0.12588 10 4XX 0.00000 0.00000 -0.59197 -1.48357 0.24896 11 4YY 0.00000 0.00000 -0.59197 -1.48357 0.24896 12 4ZZ 0.00000 0.00000 1.43980 -1.53494 0.46055 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.03902 0.00000 0.00000 0.00000 15 4YZ 1.03902 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.03389 -0.04108 -0.44217 17 2S 0.00000 0.00000 -1.12122 0.72538 3.05221 18 2PX 0.00000 0.28416 0.00000 0.00000 0.00000 19 2PY 0.28416 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.34191 0.27447 -0.35514 21 3S 0.00000 0.00000 -2.02784 -2.06607 1.14401 22 3PX 0.00000 0.30615 0.00000 0.00000 0.00000 23 3PY 0.30615 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.04872 -1.11654 0.23664 25 4XX 0.00000 0.00000 0.47319 -0.20503 -1.65893 26 4YY 0.00000 0.00000 0.47319 -0.20503 -1.65893 27 4ZZ 0.00000 0.00000 -1.08751 -0.16790 -2.09909 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.03118 0.00000 0.00000 0.00000 30 4YZ 1.03118 0.00000 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00152 -9.86382 -0.56523 -0.10422 -0.01859 1 1 N 1S 0.99276 -0.00067 -0.18741 -0.12719 0.00000 2 2S 0.03456 -0.00036 0.37536 0.25662 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.46227 5 2PZ -0.00140 0.00052 -0.18612 0.36354 0.00000 6 3S 0.00476 0.00039 0.34714 0.46660 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.32130 9 3PZ -0.00059 0.00108 -0.03809 0.24092 0.00000 10 4XX -0.00827 -0.00019 -0.01414 -0.00304 0.00000 11 4YY -0.00827 -0.00019 -0.01414 -0.00304 0.00000 12 4ZZ -0.00740 -0.00068 0.00690 -0.04182 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 -0.02713 16 2 C 1S 0.00011 0.99259 -0.14091 0.15208 0.00000 17 2S 0.00024 0.04832 0.25977 -0.28607 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.34671 20 2PZ -0.00043 0.00232 0.21684 0.03553 0.00000 21 3S -0.00161 -0.00471 0.12065 -0.35420 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.22631 24 3PZ -0.00086 -0.00043 -0.00293 0.09745 0.00000 25 4XX 0.00009 -0.01030 -0.01895 0.00794 0.00000 26 4YY 0.00009 -0.01030 -0.01895 0.00794 0.00000 27 4ZZ -0.00082 -0.00874 0.01826 0.02764 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 0.03064 6 7 8 9 10 O O V V V Eigenvalues -- -0.01859 0.01914 0.35820 0.35820 0.59239 1 1 N 1S 0.00000 -0.00918 0.00000 0.00000 -0.11500 2 2S 0.00000 -0.00690 0.00000 0.00000 0.17088 3 2PX 0.46227 0.00000 0.00000 -0.40973 0.00000 4 2PY 0.00000 0.00000 -0.40973 0.00000 0.00000 5 2PZ 0.00000 0.36474 0.00000 0.00000 -0.06642 6 3S 0.00000 0.14016 0.00000 0.00000 3.42183 7 3PX 0.32130 0.00000 0.00000 -0.62374 0.00000 8 3PY 0.00000 0.00000 -0.62374 0.00000 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0.00000 0.00098 0.00053 27 4ZZ -0.02634 0.00000 0.00000 0.00939 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00693 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00693 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00053 27 4ZZ -0.00001 0.00216 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00094 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07392 2 2S -0.03049 0.41599 3 2PX 0.00000 0.00000 0.42739 4 2PY 0.00000 0.00000 0.00000 0.42739 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.59968 6 3S -0.04158 0.38658 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15426 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15426 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.19052 10 4XX -0.00052 -0.00810 0.00000 0.00000 0.00000 11 4YY -0.00052 -0.00810 0.00000 0.00000 0.00000 12 4ZZ -0.00032 -0.01050 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 -0.00058 0.00000 0.00000 -0.00441 17 2S -0.00083 0.01105 0.00000 0.00000 0.06190 18 2PX 0.00000 0.00000 0.04374 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04374 0.00000 20 2PZ -0.00518 0.06385 0.00000 0.00000 0.12867 21 3S 0.00200 -0.03574 0.00000 0.00000 -0.02668 22 3PX 0.00000 0.00000 0.04529 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04529 0.00000 24 3PZ -0.00248 0.02686 0.00000 0.00000 0.00708 25 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00160 26 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00160 27 4ZZ -0.00134 0.01180 0.00000 0.00000 0.00411 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00681 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00681 0.00000 6 7 8 9 10 6 3S 0.71577 7 3PX 0.00000 0.20647 8 3PY 0.00000 0.00000 0.20647 9 3PZ 0.00000 0.00000 0.00000 0.23745 10 4XX -0.00876 0.00000 0.00000 0.00000 0.00056 11 4YY -0.00876 0.00000 0.00000 0.00000 0.00019 12 4ZZ -0.02696 0.00000 0.00000 0.00000 0.00008 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 0.00148 0.00000 0.00000 -0.00629 0.00001 17 2S -0.02229 0.00000 0.00000 0.05991 -0.00090 18 2PX 0.00000 0.06799 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06799 0.00000 0.00000 20 2PZ 0.01882 0.00000 0.00000 0.03566 -0.00110 21 3S -0.04901 0.00000 0.00000 -0.06336 -0.00084 22 3PX 0.00000 0.09011 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09011 0.00000 0.00000 24 3PZ 0.01807 0.00000 0.00000 -0.00269 0.00001 25 4XX -0.00175 0.00000 0.00000 -0.00233 0.00007 26 4YY -0.00175 0.00000 0.00000 -0.00233 0.00002 27 4ZZ 0.01253 0.00000 0.00000 0.00144 -0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00429 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00429 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00056 12 4ZZ 0.00008 0.00459 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00147 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 16 2 C 1S 0.00001 -0.00139 0.00000 0.00000 0.00000 17 2S -0.00090 0.00979 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00524 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00524 20 2PZ -0.00110 0.00860 0.00000 0.00000 0.00000 21 3S -0.00084 0.00247 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00214 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00214 24 3PZ 0.00001 0.00037 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00020 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00020 0.00000 0.00000 0.00000 27 4ZZ -0.00014 -0.00035 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 0.00068 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 17 18 19 20 16 2 C 1S 2.07404 17 2S -0.01904 0.33232 18 2PX 0.00000 0.00000 0.24042 19 2PY 0.00000 0.00000 0.00000 0.24042 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.48368 21 3S -0.04860 0.33258 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08941 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08941 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11114 25 4XX -0.00099 -0.01104 0.00000 0.00000 0.00000 26 4YY -0.00099 -0.01104 0.00000 0.00000 0.00000 27 4ZZ -0.00065 -0.01045 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 1.00022 22 3PX 0.00000 0.10244 23 3PY 0.00000 0.00000 0.10244 24 3PZ 0.00000 0.00000 0.00000 0.11169 25 4XX -0.00688 0.00000 0.00000 0.00000 0.00106 26 4YY -0.00688 0.00000 0.00000 0.00000 0.00035 27 4ZZ -0.03319 0.00000 0.00000 0.00000 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00106 27 4ZZ -0.00001 0.00431 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00188 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99268 0.99634 0.99634 0.00000 2 2S 0.82068 0.41034 0.41034 0.00000 3 2PX 0.67750 0.33875 0.33875 0.00000 4 2PY 0.67750 0.33875 0.33875 0.00000 5 2PZ 0.95767 0.47883 0.47883 0.00000 6 3S 0.99241 0.49620 0.49620 0.00000 7 3PX 0.52313 0.26156 0.26156 0.00000 8 3PY 0.52313 0.26156 0.26156 0.00000 9 3PZ 0.44799 0.22400 0.22400 0.00000 10 4XX -0.01942 -0.00971 -0.00971 0.00000 11 4YY -0.01942 -0.00971 -0.00971 0.00000 12 4ZZ -0.01395 -0.00697 -0.00697 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00953 0.00477 0.00477 0.00000 15 4YZ 0.00953 0.00477 0.00477 0.00000 16 2 C 1S 1.99259 0.99630 0.99630 0.00000 17 2S 0.73106 0.36553 0.36553 0.00000 18 2PX 0.44680 0.22340 0.22340 0.00000 19 2PY 0.44680 0.22340 0.22340 0.00000 20 2PZ 0.84303 0.42151 0.42151 0.00000 21 3S 1.06525 0.53263 0.53263 0.00000 22 3PX 0.32939 0.16469 0.16469 0.00000 23 3PY 0.32939 0.16469 0.16469 0.00000 24 3PZ 0.27006 0.13503 0.13503 0.00000 25 4XX -0.02427 -0.01213 -0.01213 0.00000 26 4YY -0.02427 -0.01213 -0.01213 0.00000 27 4ZZ -0.01209 -0.00604 -0.00604 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01365 0.00683 0.00683 0.00000 30 4YZ 0.01365 0.00683 0.00683 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.801951 0.776994 2 C 0.776994 5.644061 Atomic-Atomic Spin Densities. 1 2 1 N 0.000000 0.000000 2 C 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.578945 0.000000 2 C -0.421055 0.000000 Sum of Mulliken charges = -1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.578945 0.000000 2 C -0.421055 0.000000 Electronic spatial extent (au): = 48.1069 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5347 Tot= 0.5347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8294 YY= -12.8294 ZZ= -17.6616 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6107 YY= 1.6107 ZZ= -3.2215 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0024 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9630 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9630 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.6497 YYYY= -12.6497 ZZZZ= -50.6106 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2166 XXZZ= -9.6473 YYZZ= -9.6473 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.893278527521D+01 E-N=-2.593319911554D+02 KE= 9.220408937883D+01 Symmetry A1 KE= 8.685249249844D+01 Symmetry A2 KE= 6.879203163513D-51 Symmetry B1 KE= 2.675798440197D+00 Symmetry B2 KE= 2.675798440197D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.001516 21.961813 2 O -9.863820 15.879130 3 O -0.565234 2.230438 4 O -0.104217 1.904088 5 O -0.018588 1.337899 6 O -0.018588 1.337899 7 O 0.019137 1.450777 8 V 0.358197 1.415428 9 V 0.358197 1.415428 10 V 0.592395 1.082731 11 V 0.845572 2.093806 12 V 0.845572 2.093806 13 V 0.884662 2.091306 14 V 0.941066 1.728677 15 V 1.065431 2.833016 16 V 1.065431 2.833016 17 V 1.146391 3.326551 18 V 1.547333 2.720131 19 V 1.860384 2.607069 20 V 1.860384 2.607069 21 V 1.892053 2.850502 22 V 1.892053 2.850502 23 V 2.286339 3.055594 24 V 2.286339 3.055594 25 V 2.683086 3.935441 26 V 2.908631 3.837039 27 V 2.908631 3.837039 28 V 3.201592 5.514108 29 V 3.955656 9.585090 30 V 4.301593 9.753114 Orbital energies and kinetic energies (beta): 1 2 1 O -14.001516 21.961813 2 O -9.863820 15.879130 3 O -0.565234 2.230438 4 O -0.104217 1.904088 5 O -0.018588 1.337899 6 O -0.018588 1.337899 7 O 0.019137 1.450777 8 V 0.358197 1.415428 9 V 0.358197 1.415428 10 V 0.592395 1.082731 11 V 0.845572 2.093806 12 V 0.845572 2.093806 13 V 0.884662 2.091306 14 V 0.941066 1.728677 15 V 1.065431 2.833016 16 V 1.065431 2.833016 17 V 1.146391 3.326551 18 V 1.547333 2.720131 19 V 1.860384 2.607069 20 V 1.860384 2.607069 21 V 1.892053 2.850502 22 V 1.892053 2.850502 23 V 2.286339 3.055594 24 V 2.286339 3.055594 25 V 2.683086 3.935441 26 V 2.908631 3.837039 27 V 2.908631 3.837039 28 V 3.201592 5.514108 29 V 3.955656 9.585090 30 V 4.301593 9.753114 Total kinetic energy from orbitals= 9.220408937883D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- 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 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 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: CN- Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 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) 1.60549 3 N 1 S Ryd( 3S) 0.01148 4 N 1 S Ryd( 4S) 0.00000 5 N 1 px Val( 2p) 1.25326 6 N 1 px Ryd( 3p) 0.00001 7 N 1 py Val( 2p) 1.25326 8 N 1 py Ryd( 3p) 0.00001 9 N 1 pz Val( 2p) 1.60911 10 N 1 pz Ryd( 3p) 0.00425 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00397 13 N 1 dyz Ryd( 3d) 0.00397 14 N 1 dx2y2 Ryd( 3d) 0.00000 15 N 1 dz2 Ryd( 3d) 0.00868 16 C 2 S Cor( 1S) 1.99965 17 C 2 S Val( 2S) 1.56242 18 C 2 S Ryd( 3S) 0.02927 19 C 2 S Ryd( 4S) 0.00003 20 C 2 px Val( 2p) 0.74135 21 C 2 px Ryd( 3p) 0.00011 22 C 2 py Val( 2p) 0.74135 23 C 2 py Ryd( 3p) 0.00011 24 C 2 pz Val( 2p) 1.15143 25 C 2 pz Ryd( 3p) 0.01750 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) 0.00098 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75320 1.99969 5.72113 0.03238 7.75320 C 2 -0.24680 1.99965 4.19655 0.05059 6.24680 ======================================================================= * Total * -1.00000 3.99935 9.91768 0.08297 14.00000 Natural Population -------------------------------------------------------- Core 3.99935 ( 99.9837% of 4) Valence 9.91768 ( 99.1768% of 10) Natural Minimal Basis 13.91703 ( 99.4074% of 14) Natural Rydberg Basis 0.08297 ( 0.5926% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 4.12)3S( 0.01)3d( 0.02) C 2 [core]2S( 1.56)2p( 2.63)3S( 0.03)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) 0.99985 -13.75956 2 N 1 S Val( 2S) 0.80275 -0.31214 3 N 1 S Ryd( 3S) 0.00574 1.55323 4 N 1 S Ryd( 4S) 0.00000 3.66270 5 N 1 px Val( 2p) 0.62663 0.13877 6 N 1 px Ryd( 3p) 0.00000 1.04389 7 N 1 py Val( 2p) 0.62663 0.13877 8 N 1 py Ryd( 3p) 0.00000 1.04389 9 N 1 pz Val( 2p) 0.80456 0.08453 10 N 1 pz Ryd( 3p) 0.00213 1.09031 11 N 1 dxy Ryd( 3d) 0.00000 2.04863 12 N 1 dxz Ryd( 3d) 0.00198 2.13632 13 N 1 dyz Ryd( 3d) 0.00198 2.13632 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04863 15 N 1 dz2 Ryd( 3d) 0.00434 2.77390 16 C 2 S Cor( 1S) 0.99983 -9.69406 17 C 2 S Val( 2S) 0.78121 -0.05087 18 C 2 S Ryd( 3S) 0.01463 1.02571 19 C 2 S Ryd( 4S) 0.00001 4.22076 20 C 2 px Val( 2p) 0.37068 0.24613 21 C 2 px Ryd( 3p) 0.00006 0.85082 22 C 2 py Val( 2p) 0.37068 0.24613 23 C 2 py Ryd( 3p) 0.00006 0.85082 24 C 2 pz Val( 2p) 0.57572 0.34554 25 C 2 pz Ryd( 3p) 0.00875 0.86525 26 C 2 dxy Ryd( 3d) 0.00000 2.09809 27 C 2 dxz Ryd( 3d) 0.00065 2.63535 28 C 2 dyz Ryd( 3d) 0.00065 2.63535 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09809 30 C 2 dz2 Ryd( 3d) 0.00049 2.93282 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.37660 0.99985 2.86056 0.01619 3.87660 C 2 -0.12340 0.99983 2.09828 0.02530 3.12340 ======================================================================= * Total * -0.50000 1.99967 4.95884 0.04149 7.00000 Natural Population -------------------------------------------------------- Core 1.99967 ( 99.9837% of 2) Valence 4.95884 ( 99.1768% of 5) Natural Minimal Basis 6.95851 ( 99.4074% of 7) Natural Rydberg Basis 0.04149 ( 0.5926% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.80)2p( 2.06)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.78)2p( 1.32)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 6.99098 0.00902 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99967 ( 99.984% of 2) Valence Lewis 4.99131 ( 99.826% of 5) ================== ============================ Total Lewis 6.99098 ( 99.871% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00902 ( 0.129% of 7) ================== ============================ Total non-Lewis 0.00902 ( 0.129% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - C 2 ( 62.40%) 0.7900* N 1 s( 51.22%)p 0.94( 48.25%)d 0.01( 0.52%) 0.0000 0.7125 -0.0672 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6935 -0.0395 0.0000 0.0000 0.0000 0.0000 0.0723 ( 37.60%) 0.6132* C 2 s( 35.74%)p 1.80( 64.17%)d 0.00( 0.08%) 0.0000 0.5751 -0.1633 -0.0025 0.0000 0.0000 0.0000 0.0000 0.7949 0.0996 0.0000 0.0000 0.0000 0.0000 0.0288 2. (1.00000) BD ( 2) N 1 - C 2 ( 62.86%) 0.7929* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0562 0.0000 0.0000 0.0000 ( 37.14%) 0.6094* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.86%) 0.7929* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0562 0.0000 0.0000 ( 37.14%) 0.6094* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0418 0.0000 0.0000 4. (0.99985) 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. (0.99983) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99333) LP ( 1) N 1 s( 49.10%)p 1.03( 50.82%)d 0.00( 0.08%) -0.0004 0.6994 0.0429 0.0003 0.0000 0.0000 0.0000 0.0000 0.7126 -0.0198 0.0000 0.0000 0.0000 0.0000 -0.0284 7. (0.99798) LP ( 1) C 2 s( 66.00%)p 0.52( 33.99%)d 0.00( 0.02%) -0.0002 0.8112 0.0430 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5820 0.0344 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00213) RY*( 1) N 1 s( 51.05%)p 0.71( 36.17%)d 0.25( 12.78%) 0.0000 0.0495 0.7125 -0.0196 0.0000 0.0000 0.0000 0.0000 -0.0893 0.5947 0.0000 0.0000 0.0000 0.0000 -0.3575 9. (0.00003) RY*( 2) N 1 s( 49.23%)p 0.87( 42.70%)d 0.16( 8.07%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 98.90%)p 0.01( 0.94%)d 0.00( 0.17%) 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( 0.32%)d99.99( 99.68%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 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( 0.50%)p42.64( 21.12%)d99.99( 78.38%) 18. (0.00682) RY*( 1) C 2 s( 41.51%)p 1.40( 58.24%)d 0.01( 0.25%) 0.0000 0.1042 0.6344 -0.0415 0.0000 0.0000 0.0000 0.0000 0.1468 -0.7489 0.0000 0.0000 0.0000 0.0000 0.0501 19. (0.00003) RY*( 2) C 2 s( 49.64%)p 0.81( 40.09%)d 0.21( 10.27%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.98%)p 0.00( 0.02%)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( 0.18%)d99.99( 99.82%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) C 2 s( 7.13%)p 0.49( 3.49%)d12.53( 89.38%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.60%) 0.6132* N 1 s( 51.22%)p 0.94( 48.25%)d 0.01( 0.52%) ( 62.40%) -0.7900* C 2 s( 35.74%)p 1.80( 64.17%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.14%) 0.6094* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) ( 62.86%) -0.7929* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.14%) 0.6094* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) ( 62.86%) -0.7929* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - 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 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 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 0.56 1.64 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.79 14.68 0.256 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.24 11.16 0.149 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.32 3.78 0.044 6. LP ( 1) N 1 / 18. RY*( 1) C 2 6.20 1.13 0.106 6. LP ( 1) N 1 / 28. BD*( 1) N 1 - C 2 0.26 1.43 0.024 7. LP ( 1) C 2 / 8. RY*( 1) N 1 2.57 1.58 0.080 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 -0.71794 18(g) 2. BD ( 2) N 1 - C 2 1.00000 -0.01859 3. BD ( 3) N 1 - C 2 1.00000 -0.01859 4. CR ( 1) N 1 0.99985 -13.76062 18(v) 5. CR ( 1) C 2 0.99983 -9.69445 8(v) 6. LP ( 1) N 1 0.99333 -0.21280 18(v),12(g),28(g) 7. LP ( 1) C 2 0.99798 -0.11205 8(v) 8. RY*( 1) N 1 0.00213 1.46796 9. RY*( 2) N 1 0.00003 1.38838 10. RY*( 3) N 1 0.00000 1.04417 11. RY*( 4) N 1 0.00000 1.04417 12. RY*( 5) N 1 0.00000 3.56874 13. RY*( 6) N 1 0.00000 2.04863 14. RY*( 7) N 1 0.00000 2.13587 15. RY*( 8) N 1 0.00000 2.13587 16. RY*( 9) N 1 0.00000 2.04863 17. RY*( 10) N 1 0.00000 2.63512 18. RY*( 1) C 2 0.00682 0.91954 19. RY*( 2) C 2 0.00003 1.20491 20. RY*( 3) C 2 0.00000 0.85321 21. RY*( 4) C 2 0.00000 0.85321 22. RY*( 5) C 2 0.00000 4.16601 23. RY*( 6) C 2 0.00000 2.09809 24. RY*( 7) C 2 0.00000 2.63105 25. RY*( 8) C 2 0.00000 2.63105 26. RY*( 9) C 2 0.00000 2.09809 27. RY*( 10) C 2 0.00001 2.67296 28. BD*( 1) N 1 - C 2 0.00000 1.21238 29. BD*( 2) N 1 - C 2 0.00000 0.40559 30. BD*( 3) N 1 - C 2 0.00000 0.40559 ------------------------------- Total Lewis 6.99098 ( 99.8711%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00902 ( 0.1288%) ------------------------------- 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) 0.99985 -13.75956 2 N 1 S Val( 2S) 0.80275 -0.31214 3 N 1 S Ryd( 3S) 0.00574 1.55323 4 N 1 S Ryd( 4S) 0.00000 3.66270 5 N 1 px Val( 2p) 0.62663 0.13877 6 N 1 px Ryd( 3p) 0.00000 1.04389 7 N 1 py Val( 2p) 0.62663 0.13877 8 N 1 py Ryd( 3p) 0.00000 1.04389 9 N 1 pz Val( 2p) 0.80456 0.08453 10 N 1 pz Ryd( 3p) 0.00213 1.09031 11 N 1 dxy Ryd( 3d) 0.00000 2.04863 12 N 1 dxz Ryd( 3d) 0.00198 2.13632 13 N 1 dyz Ryd( 3d) 0.00198 2.13632 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04863 15 N 1 dz2 Ryd( 3d) 0.00434 2.77390 16 C 2 S Cor( 1S) 0.99983 -9.69406 17 C 2 S Val( 2S) 0.78121 -0.05087 18 C 2 S Ryd( 3S) 0.01463 1.02571 19 C 2 S Ryd( 4S) 0.00001 4.22076 20 C 2 px Val( 2p) 0.37068 0.24613 21 C 2 px Ryd( 3p) 0.00006 0.85082 22 C 2 py Val( 2p) 0.37068 0.24613 23 C 2 py Ryd( 3p) 0.00006 0.85082 24 C 2 pz Val( 2p) 0.57572 0.34554 25 C 2 pz Ryd( 3p) 0.00875 0.86525 26 C 2 dxy Ryd( 3d) 0.00000 2.09809 27 C 2 dxz Ryd( 3d) 0.00065 2.63535 28 C 2 dyz Ryd( 3d) 0.00065 2.63535 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09809 30 C 2 dz2 Ryd( 3d) 0.00049 2.93282 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.37660 0.99985 2.86056 0.01619 3.87660 C 2 -0.12340 0.99983 2.09828 0.02530 3.12340 ======================================================================= * Total * -0.50000 1.99967 4.95884 0.04149 7.00000 Natural Population -------------------------------------------------------- Core 1.99967 ( 99.9837% of 2) Valence 4.95884 ( 99.1768% of 5) Natural Minimal Basis 6.95851 ( 99.4074% of 7) Natural Rydberg Basis 0.04149 ( 0.5926% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.80)2p( 2.06)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.78)2p( 1.32)3S( 0.01)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 6.99098 0.00902 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99967 ( 99.984% of 2) Valence Lewis 4.99131 ( 99.826% of 5) ================== ============================ Total Lewis 6.99098 ( 99.871% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00902 ( 0.129% of 7) ================== ============================ Total non-Lewis 0.00902 ( 0.129% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - C 2 ( 62.40%) 0.7900* N 1 s( 51.22%)p 0.94( 48.25%)d 0.01( 0.52%) 0.0000 0.7125 -0.0672 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6935 -0.0395 0.0000 0.0000 0.0000 0.0000 0.0723 ( 37.60%) 0.6132* C 2 s( 35.74%)p 1.80( 64.17%)d 0.00( 0.08%) 0.0000 0.5751 -0.1633 -0.0025 0.0000 0.0000 0.0000 0.0000 0.7949 0.0996 0.0000 0.0000 0.0000 0.0000 0.0288 2. (1.00000) BD ( 2) N 1 - C 2 ( 62.86%) 0.7929* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0562 0.0000 0.0000 0.0000 ( 37.14%) 0.6094* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.86%) 0.7929* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0562 0.0000 0.0000 ( 37.14%) 0.6094* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0418 0.0000 0.0000 4. (0.99985) 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. (0.99983) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99333) LP ( 1) N 1 s( 49.10%)p 1.03( 50.82%)d 0.00( 0.08%) -0.0004 0.6994 0.0429 0.0003 0.0000 0.0000 0.0000 0.0000 0.7126 -0.0198 0.0000 0.0000 0.0000 0.0000 -0.0284 7. (0.99798) LP ( 1) C 2 s( 66.00%)p 0.52( 33.99%)d 0.00( 0.02%) -0.0002 0.8112 0.0430 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5820 0.0344 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00213) RY*( 1) N 1 s( 51.05%)p 0.71( 36.17%)d 0.25( 12.78%) 0.0000 0.0495 0.7125 -0.0196 0.0000 0.0000 0.0000 0.0000 -0.0893 0.5947 0.0000 0.0000 0.0000 0.0000 -0.3575 9. (0.00003) RY*( 2) N 1 s( 49.23%)p 0.87( 42.70%)d 0.16( 8.07%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 98.90%)p 0.01( 0.94%)d 0.00( 0.17%) 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( 0.32%)d99.99( 99.68%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 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( 0.50%)p42.64( 21.12%)d99.99( 78.38%) 18. (0.00682) RY*( 1) C 2 s( 41.51%)p 1.40( 58.24%)d 0.01( 0.25%) 0.0000 0.1042 0.6344 -0.0415 0.0000 0.0000 0.0000 0.0000 0.1468 -0.7489 0.0000 0.0000 0.0000 0.0000 0.0501 19. (0.00003) RY*( 2) C 2 s( 49.64%)p 0.81( 40.09%)d 0.21( 10.27%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.98%)p 0.00( 0.02%)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( 0.18%)d99.99( 99.82%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) C 2 s( 7.13%)p 0.49( 3.49%)d12.53( 89.38%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.60%) 0.6132* N 1 s( 51.22%)p 0.94( 48.25%)d 0.01( 0.52%) ( 62.40%) -0.7900* C 2 s( 35.74%)p 1.80( 64.17%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.14%) 0.6094* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) ( 62.86%) -0.7929* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.14%) 0.6094* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) ( 62.86%) -0.7929* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - 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 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 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 0.56 1.64 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.79 14.68 0.256 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.24 11.16 0.149 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.32 3.78 0.044 6. LP ( 1) N 1 / 18. RY*( 1) C 2 6.20 1.13 0.106 6. LP ( 1) N 1 / 28. BD*( 1) N 1 - C 2 0.26 1.43 0.024 7. LP ( 1) C 2 / 8. RY*( 1) N 1 2.57 1.58 0.080 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 -0.71794 18(g) 2. BD ( 2) N 1 - C 2 1.00000 -0.01859 3. BD ( 3) N 1 - C 2 1.00000 -0.01859 4. CR ( 1) N 1 0.99985 -13.76062 18(v) 5. CR ( 1) C 2 0.99983 -9.69445 8(v) 6. LP ( 1) N 1 0.99333 -0.21280 18(v),12(g),28(g) 7. LP ( 1) C 2 0.99798 -0.11205 8(v) 8. RY*( 1) N 1 0.00213 1.46796 9. RY*( 2) N 1 0.00003 1.38838 10. RY*( 3) N 1 0.00000 1.04417 11. RY*( 4) N 1 0.00000 1.04417 12. RY*( 5) N 1 0.00000 3.56874 13. RY*( 6) N 1 0.00000 2.04863 14. RY*( 7) N 1 0.00000 2.13587 15. RY*( 8) N 1 0.00000 2.13587 16. RY*( 9) N 1 0.00000 2.04863 17. RY*( 10) N 1 0.00000 2.63512 18. RY*( 1) C 2 0.00682 0.91954 19. RY*( 2) C 2 0.00003 1.20491 20. RY*( 3) C 2 0.00000 0.85321 21. RY*( 4) C 2 0.00000 0.85321 22. RY*( 5) C 2 0.00000 4.16601 23. RY*( 6) C 2 0.00000 2.09809 24. RY*( 7) C 2 0.00000 2.63105 25. RY*( 8) C 2 0.00000 2.63105 26. RY*( 9) C 2 0.00000 2.09809 27. RY*( 10) C 2 0.00001 2.67296 28. BD*( 1) N 1 - C 2 0.00000 1.21238 29. BD*( 2) N 1 - C 2 0.00000 0.40559 30. BD*( 3) N 1 - C 2 0.00000 0.40559 ------------------------------- Total Lewis 6.99098 ( 99.8711%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00902 ( 0.1288%) ------------------------------- Total unit 1 7.00000 (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 0.000000000 0.000000000 0.022226635 2 6 0.000000000 0.000000000 -0.022226635 ------------------------------------------------------------------- Cartesian Forces: Max 0.022226635 RMS 0.012832554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022226635 RMS 0.022226635 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 1.19105 ITU= 0 Eigenvalues --- 1.19105 RFO step: Lambda=-4.14636011D-04 EMin= 1.19104802D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01319102 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 0.02223 0.00000 0.01865 0.01865 2.23703 Item Value Threshold Converged? Maximum Force 0.022227 0.000450 NO RMS Force 0.022227 0.000300 NO Maximum Displacement 0.009327 0.001800 NO RMS Displacement 0.013191 0.001200 NO Predicted change in Energy=-2.073902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546742 2 6 0 0.000000 0.000000 -0.637043 --------------------------------------------------------------------- Stoichiometry CN(1-) 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 0.546362 2 6 0 0.000000 0.000000 -0.637423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.8073977 55.8073977 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 7 beta electrons nuclear repulsion energy 18.7749019776 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= 1.35D-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: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_CN.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) (PI) (PI) (SG) 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) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=994383. 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) = -92.8245313605 A.U. after 8 cycles NFock= 8 Conv=0.98D-09 -V/T= 2.0072 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 0.000000000 0.000000000 0.000622450 2 6 0.000000000 0.000000000 -0.000622450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622450 RMS 0.000359372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000622450 RMS 0.000622450 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.11D-04 DEPred=-2.07D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.5965D-02 Trust test= 1.02D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.15810 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.15810 RFO step: Lambda= 0.00000000D+00 EMin= 1.15809612D+00 Quartic linear search produced a step of 0.02979. Iteration 1 RMS(Cart)= 0.00039295 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 2.23703 0.00062 0.00056 0.00000 0.00056 2.23758 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.670835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546889 2 6 0 0.000000 0.000000 -0.637190 --------------------------------------------------------------------- Stoichiometry CN(1-) 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 0.546498 2 6 0 0.000000 0.000000 -0.637581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7796807 55.7796807 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 7 beta electrons nuclear repulsion energy 18.7702390910 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= 1.35D-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: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_CN.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) (PI) (PI) (SG) 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) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=994383. 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) = -92.8245315334 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0072 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 0.000000000 0.000000000 -0.000000078 2 6 0.000000000 0.000000000 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000078 RMS 0.000000045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000078 RMS 0.000000078 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 DE= -1.73D-07 DEPred=-1.67D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.56D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.15810 ITU= 0 1 Eigenvalues --- 1.15810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.66213743D-15. DidBck=F Rises=F RFO-DIIS coefs: 0.99987 0.00013 Iteration 1 RMS(Cart)= 0.00000005 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 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.645254D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546889 2 6 0 0.000000 0.000000 -0.637190 --------------------------------------------------------------------- Stoichiometry CN(1-) 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 0.546498 2 6 0 0.000000 0.000000 -0.637581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7796807 55.7796807 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) (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) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 Alpha occ. eigenvalues -- -0.01696 0.01857 Alpha virt. eigenvalues -- 0.35435 0.35435 0.59206 0.84601 0.84601 Alpha virt. eigenvalues -- 0.88515 0.94032 1.06380 1.06380 1.13255 Alpha virt. eigenvalues -- 1.53882 1.86306 1.86306 1.88435 1.88435 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66832 2.89719 2.89719 Alpha virt. eigenvalues -- 3.18396 3.94758 4.29908 Beta occ. eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 Beta occ. eigenvalues -- -0.01696 0.01857 Beta virt. eigenvalues -- 0.35435 0.35435 0.59206 0.84601 0.84601 Beta virt. eigenvalues -- 0.88515 0.94032 1.06380 1.06380 1.13255 Beta virt. eigenvalues -- 1.53882 1.86306 1.86306 1.88435 1.88435 Beta virt. eigenvalues -- 2.28011 2.28011 2.66832 2.89719 2.89719 Beta virt. eigenvalues -- 3.18396 3.94758 4.29908 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 1 1 N 1S 0.99277 -0.00062 -0.18703 -0.12730 0.00000 2 2S 0.03450 -0.00035 0.37608 0.25745 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.46196 5 2PZ -0.00135 0.00052 -0.18405 0.35877 0.00000 6 3S 0.00466 0.00053 0.35043 0.46752 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.32302 9 3PZ -0.00055 0.00100 -0.03883 0.23676 0.00000 10 4XX -0.00824 -0.00019 -0.01403 -0.00320 0.00000 11 4YY -0.00824 -0.00019 -0.01403 -0.00320 0.00000 12 4ZZ -0.00742 -0.00070 0.00653 -0.04142 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 -0.02691 16 2 C 1S 0.00011 0.99260 -0.13967 0.15305 0.00000 17 2S 0.00028 0.04818 0.25901 -0.28974 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.34580 20 2PZ -0.00038 0.00225 0.21478 0.03685 0.00000 21 3S -0.00154 -0.00483 0.12166 -0.36238 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.22829 24 3PZ -0.00083 -0.00049 -0.00271 0.09611 0.00000 25 4XX 0.00008 -0.01024 -0.01880 0.00813 0.00000 26 4YY 0.00008 -0.01024 -0.01880 0.00813 0.00000 27 4ZZ -0.00079 -0.00874 0.01820 0.02779 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 0.03034 6 7 8 9 10 O O V V V Eigenvalues -- -0.01696 0.01857 0.35435 0.35435 0.59206 1 1 N 1S 0.00000 -0.01045 0.00000 0.00000 -0.11482 2 2S 0.00000 -0.00528 0.00000 0.00000 0.17365 3 2PX 0.46196 0.00000 0.00000 -0.41030 0.00000 4 2PY 0.00000 0.00000 -0.41030 0.00000 0.00000 5 2PZ 0.00000 0.36801 0.00000 0.00000 -0.07301 6 3S 0.00000 0.14577 0.00000 0.00000 3.34786 7 3PX 0.32302 0.00000 0.00000 -0.61610 0.00000 8 3PY 0.00000 0.00000 -0.61610 0.00000 0.00000 9 3PZ 0.00000 0.24521 0.00000 0.00000 -1.60915 10 4XX 0.00000 -0.00151 0.00000 0.00000 -0.03451 11 4YY 0.00000 -0.00151 0.00000 0.00000 -0.03451 12 4ZZ 0.00000 -0.02094 0.00000 0.00000 0.05360 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02691 0.00000 0.00000 -0.00804 0.00000 15 4YZ 0.00000 0.00000 -0.00804 0.00000 0.00000 16 2 C 1S 0.00000 -0.09325 0.00000 0.00000 0.06066 17 2S 0.00000 0.11919 0.00000 0.00000 0.07051 18 2PX 0.34580 0.00000 0.00000 0.41687 0.00000 19 2PY 0.00000 0.00000 0.41687 0.00000 0.00000 20 2PZ 0.00000 -0.43958 0.00000 0.00000 0.00033 21 3S 0.00000 0.59242 0.00000 0.00000 -3.24010 22 3PX 0.22829 0.00000 0.00000 0.73657 0.00000 23 3PY 0.00000 0.00000 0.73657 0.00000 0.00000 24 3PZ 0.00000 -0.21628 0.00000 0.00000 -2.58735 25 4XX 0.00000 -0.00071 0.00000 0.00000 0.01184 26 4YY 0.00000 -0.00071 0.00000 0.00000 0.01184 27 4ZZ 0.00000 -0.03121 0.00000 0.00000 -0.01359 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03034 0.00000 0.00000 -0.01382 0.00000 30 4YZ 0.00000 0.00000 -0.01382 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84601 0.84601 0.88515 0.94032 1.06380 1 1 N 1S 0.00000 0.00000 0.04081 0.04331 0.00000 2 2S 0.00000 0.00000 -0.28680 -0.01810 0.00000 3 2PX 0.00000 -0.21950 0.00000 0.00000 0.00000 4 2PY -0.21950 0.00000 0.00000 0.00000 -0.96831 5 2PZ 0.00000 0.00000 -0.35652 -0.34914 0.00000 6 3S 0.00000 0.00000 -0.36746 -0.42830 0.00000 7 3PX 0.00000 0.09626 0.00000 0.00000 0.00000 8 3PY 0.09626 0.00000 0.00000 0.00000 1.30772 9 3PZ 0.00000 0.00000 1.05799 1.22077 0.00000 10 4XX 0.00000 0.00000 -0.06415 -0.03398 0.00000 11 4YY 0.00000 0.00000 -0.06415 -0.03398 0.00000 12 4ZZ 0.00000 0.00000 -0.06390 0.02541 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08229 0.00000 0.00000 0.00000 15 4YZ 0.08229 0.00000 0.00000 0.00000 0.00439 16 2 C 1S 0.00000 0.00000 0.04473 -0.01375 0.00000 17 2S 0.00000 0.00000 -0.66571 1.24443 0.00000 18 2PX 0.00000 -1.01601 0.00000 0.00000 0.00000 19 2PY -1.01601 0.00000 0.00000 0.00000 0.33267 20 2PZ 0.00000 0.00000 0.74456 0.13385 0.00000 21 3S 0.00000 0.00000 1.69537 -0.48024 0.00000 22 3PX 0.00000 1.04031 0.00000 0.00000 0.00000 23 3PY 1.04031 0.00000 0.00000 0.00000 -0.76086 24 3PZ 0.00000 0.00000 -0.26476 0.08387 0.00000 25 4XX 0.00000 0.00000 -0.07908 0.07137 0.00000 26 4YY 0.00000 0.00000 -0.07908 0.07137 0.00000 27 4ZZ 0.00000 0.00000 -0.03828 0.15998 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03804 0.00000 0.00000 0.00000 30 4YZ -0.03804 0.00000 0.00000 0.00000 -0.07052 16 17 18 19 20 V V V V V Eigenvalues -- 1.06380 1.13255 1.53882 1.86306 1.86306 1 1 N 1S 0.00000 -0.07226 -0.05665 0.00000 0.00000 2 2S 0.00000 -0.37801 -1.70544 0.00000 0.00000 3 2PX -0.96831 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72826 0.34984 0.00000 0.00000 6 3S 0.00000 1.65667 6.12115 0.00000 0.00000 7 3PX 1.30772 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.26536 -2.37763 0.00000 0.00000 10 4XX 0.00000 -0.04591 -0.25015 0.00000 0.56590 11 4YY 0.00000 -0.04591 -0.25015 0.00000 -0.56590 12 4ZZ 0.00000 -0.36041 -0.20362 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65345 0.00000 14 4XZ 0.00439 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 0.06632 -0.03951 0.00000 0.00000 17 2S 0.00000 -0.34194 0.46478 0.00000 0.00000 18 2PX 0.33267 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.77267 0.14654 0.00000 0.00000 21 3S 0.00000 -0.78436 -4.56667 0.00000 0.00000 22 3PX -0.76086 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.13835 -2.47445 0.00000 0.00000 25 4XX 0.00000 -0.08348 0.12432 0.00000 0.58361 26 4YY 0.00000 -0.08348 0.12432 0.00000 -0.58361 27 4ZZ 0.00000 0.20805 -0.19613 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.67390 0.00000 29 4XZ -0.07052 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 -- 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28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01402 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01402 0.00000 6 7 8 9 10 6 3S 0.36265 7 3PX 0.00000 0.10434 8 3PY 0.00000 0.00000 0.10434 9 3PZ 0.13283 0.00000 0.00000 0.11769 10 4XX -0.00667 0.00000 0.00000 -0.00058 0.00028 11 4YY -0.00667 0.00000 0.00000 -0.00058 0.00028 12 4ZZ -0.02017 0.00000 0.00000 -0.01519 0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00869 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00869 0.00000 0.00000 16 2 C 1S 0.00954 0.00000 0.00000 0.01979 0.00142 17 2S -0.02729 0.00000 0.00000 -0.04938 -0.00290 18 2PX 0.00000 0.11170 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.11170 0.00000 0.00000 20 2PZ 0.02842 0.00000 0.00000 -0.10740 -0.00247 21 3S -0.04044 0.00000 0.00000 0.05475 -0.00143 22 3PX 0.00000 0.07374 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07374 0.00000 0.00000 24 3PZ 0.01245 0.00000 0.00000 -0.03018 0.00006 25 4XX -0.00289 0.00000 0.00000 0.00247 0.00024 26 4YY -0.00289 0.00000 0.00000 0.00247 0.00024 27 4ZZ 0.01481 0.00000 0.00000 -0.00179 -0.00029 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00980 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00980 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00013 0.00225 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00072 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 16 2 C 1S 0.00142 -0.00599 0.00000 0.00000 0.00000 17 2S -0.00290 0.01116 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00931 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00931 20 2PZ -0.00247 0.00908 0.00000 0.00000 0.00000 21 3S -0.00143 0.00341 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00614 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00614 24 3PZ 0.00006 0.00054 0.00000 0.00000 0.00000 25 4XX 0.00024 -0.00044 0.00000 0.00000 0.00000 26 4YY 0.00024 -0.00044 0.00000 0.00000 0.00000 27 4ZZ -0.00029 -0.00037 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 -0.00082 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00082 16 17 18 19 20 16 2 C 1S 1.03689 17 2S -0.04381 0.16756 18 2PX 0.00000 0.00000 0.11958 19 2PY 0.00000 0.00000 0.00000 0.11958 20 2PZ 0.01887 -0.00733 0.00000 0.00000 0.24072 21 3S -0.13250 0.20688 0.00000 0.00000 -0.24765 22 3PX 0.00000 0.00000 0.07894 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07894 0.00000 24 3PZ 0.03477 -0.05435 0.00000 0.00000 0.09803 25 4XX -0.00623 -0.00780 0.00000 0.00000 -0.00345 26 4YY -0.00623 -0.00780 0.00000 0.00000 -0.00345 27 4ZZ -0.00406 -0.00748 0.00000 0.00000 0.01863 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01049 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01049 0.00000 21 22 23 24 25 21 3S 0.49711 22 3PX 0.00000 0.05212 23 3PY 0.00000 0.00000 0.05212 24 3PZ -0.16328 0.00000 0.00000 0.05602 25 4XX -0.00560 0.00000 0.00000 0.00099 0.00052 26 4YY -0.00560 0.00000 0.00000 0.00099 0.00052 27 4ZZ -0.02630 0.00000 0.00000 0.00938 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00693 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00693 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ 0.00000 0.00215 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00092 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07378 2 2S -0.03058 0.41787 3 2PX 0.00000 0.00000 0.42681 4 2PY 0.00000 0.00000 0.00000 0.42681 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.59604 6 3S -0.04192 0.39015 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15498 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15498 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18937 10 4XX -0.00052 -0.00811 0.00000 0.00000 0.00000 11 4YY -0.00052 -0.00811 0.00000 0.00000 0.00000 12 4ZZ -0.00031 -0.01063 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 -0.00052 0.00000 0.00000 -0.00412 17 2S -0.00075 0.01027 0.00000 0.00000 0.06042 18 2PX 0.00000 0.00000 0.04229 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04229 0.00000 20 2PZ -0.00489 0.06196 0.00000 0.00000 0.12764 21 3S 0.00201 -0.03597 0.00000 0.00000 -0.02579 22 3PX 0.00000 0.00000 0.04510 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04510 0.00000 24 3PZ -0.00237 0.02622 0.00000 0.00000 0.00780 25 4XX 0.00001 -0.00092 0.00000 0.00000 -0.00155 26 4YY 0.00001 -0.00092 0.00000 0.00000 -0.00155 27 4ZZ -0.00127 0.01159 0.00000 0.00000 0.00417 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00656 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00656 0.00000 6 7 8 9 10 6 3S 0.72530 7 3PX 0.00000 0.20869 8 3PY 0.00000 0.00000 0.20869 9 3PZ 0.00000 0.00000 0.00000 0.23539 10 4XX -0.00895 0.00000 0.00000 0.00000 0.00055 11 4YY -0.00895 0.00000 0.00000 0.00000 0.00018 12 4ZZ -0.02703 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 0.00149 0.00000 0.00000 -0.00610 0.00001 17 2S -0.02275 0.00000 0.00000 0.05959 -0.00086 18 2PX 0.00000 0.06727 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06727 0.00000 0.00000 20 2PZ 0.01763 0.00000 0.00000 0.03712 -0.00100 21 3S -0.05004 0.00000 0.00000 -0.06185 -0.00089 22 3PX 0.00000 0.09065 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09065 0.00000 0.00000 24 3PZ 0.01577 0.00000 0.00000 -0.00220 0.00006 25 4XX -0.00168 0.00000 0.00000 -0.00233 0.00006 26 4YY -0.00168 0.00000 0.00000 -0.00233 0.00002 27 4ZZ 0.01240 0.00000 0.00000 0.00154 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00425 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00425 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00055 12 4ZZ 0.00009 0.00451 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00145 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 16 2 C 1S 0.00001 -0.00133 0.00000 0.00000 0.00000 17 2S -0.00086 0.00964 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00506 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00506 20 2PZ -0.00100 0.00839 0.00000 0.00000 0.00000 21 3S -0.00089 0.00277 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00214 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00214 24 3PZ 0.00006 0.00045 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00020 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00020 0.00000 0.00000 0.00000 27 4ZZ -0.00013 -0.00036 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 0.00066 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 C 1S 2.07378 17 2S -0.01919 0.33513 18 2PX 0.00000 0.00000 0.23915 19 2PY 0.00000 0.00000 0.00000 0.23915 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.48144 21 3S -0.04883 0.33609 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08996 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08996 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11171 25 4XX -0.00099 -0.01108 0.00000 0.00000 0.00000 26 4YY -0.00099 -0.01108 0.00000 0.00000 0.00000 27 4ZZ -0.00064 -0.01062 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 0.99422 22 3PX 0.00000 0.10423 23 3PY 0.00000 0.00000 0.10423 24 3PZ 0.00000 0.00000 0.00000 0.11204 25 4XX -0.00706 0.00000 0.00000 0.00000 0.00105 26 4YY -0.00706 0.00000 0.00000 0.00000 0.00035 27 4ZZ -0.03313 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00105 27 4ZZ 0.00000 0.00431 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00184 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99268 0.99634 0.99634 0.00000 2 2S 0.82229 0.41115 0.41115 0.00000 3 2PX 0.67574 0.33787 0.33787 0.00000 4 2PY 0.67574 0.33787 0.33787 0.00000 5 2PZ 0.95242 0.47621 0.47621 0.00000 6 3S 0.99976 0.49988 0.49988 0.00000 7 3PX 0.52583 0.26292 0.26292 0.00000 8 3PY 0.52583 0.26292 0.26292 0.00000 9 3PZ 0.44820 0.22410 0.22410 0.00000 10 4XX -0.01948 -0.00974 -0.00974 0.00000 11 4YY -0.01948 -0.00974 -0.00974 0.00000 12 4ZZ -0.01412 -0.00706 -0.00706 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00931 0.00466 0.00466 0.00000 15 4YZ 0.00931 0.00466 0.00466 0.00000 16 2 C 1S 1.99259 0.99630 0.99630 0.00000 17 2S 0.73395 0.36697 0.36697 0.00000 18 2PX 0.44373 0.22186 0.22186 0.00000 19 2PY 0.44373 0.22186 0.22186 0.00000 20 2PZ 0.83899 0.41949 0.41949 0.00000 21 3S 1.06357 0.53179 0.53179 0.00000 22 3PX 0.33208 0.16604 0.16604 0.00000 23 3PY 0.33208 0.16604 0.16604 0.00000 24 3PZ 0.26954 0.13477 0.13477 0.00000 25 4XX -0.02431 -0.01215 -0.01215 0.00000 26 4YY -0.02431 -0.01215 -0.01215 0.00000 27 4ZZ -0.01229 -0.00615 -0.00615 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01330 0.00665 0.00665 0.00000 30 4YZ 0.01330 0.00665 0.00665 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.816334 0.767708 2 C 0.767708 5.648250 Atomic-Atomic Spin Densities. 1 2 1 N 0.000000 0.000000 2 C 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.584042 0.000000 2 C -0.415958 0.000000 Sum of Mulliken charges = -1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.584042 0.000000 2 C -0.415958 0.000000 Electronic spatial extent (au): = 48.4586 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5236 Tot= 0.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8596 YY= -12.8596 ZZ= -17.7023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6142 YY= 1.6142 ZZ= -3.2285 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0370 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9654 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7036 YYYY= -12.7036 ZZZZ= -51.1791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2345 XXZZ= -9.7394 YYZZ= -9.7394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877023909096D+01 E-N=-2.589639027797D+02 KE= 9.215883699289D+01 Symmetry A1 KE= 8.682215866522D+01 Symmetry A2 KE=-1.216961408667D-51 Symmetry B1 KE= 2.668339163832D+00 Symmetry B2 KE= 2.668339163832D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003927 21.962455 2 O -9.867195 15.880003 3 O -0.561953 2.211909 4 O -0.106256 1.902154 5 O -0.016957 1.334170 6 O -0.016957 1.334170 7 O 0.018568 1.454558 8 V 0.354353 1.420209 9 V 0.354353 1.420209 10 V 0.592058 1.093418 11 V 0.846014 2.098119 12 V 0.846014 2.098119 13 V 0.885154 2.094034 14 V 0.940320 1.728010 15 V 1.063797 2.829023 16 V 1.063797 2.829023 17 V 1.132554 3.342065 18 V 1.538824 2.688770 19 V 1.863063 2.609552 20 V 1.863063 2.609552 21 V 1.884349 2.836302 22 V 1.884349 2.836302 23 V 2.280114 3.049903 24 V 2.280114 3.049903 25 V 2.668316 3.914485 26 V 2.897189 3.820309 27 V 2.897189 3.820309 28 V 3.183960 5.432521 29 V 3.947581 9.571559 30 V 4.299076 9.748780 Orbital energies and kinetic energies (beta): 1 2 1 O -14.003927 21.962455 2 O -9.867195 15.880003 3 O -0.561953 2.211909 4 O -0.106256 1.902154 5 O -0.016957 1.334170 6 O -0.016957 1.334170 7 O 0.018568 1.454558 8 V 0.354353 1.420209 9 V 0.354353 1.420209 10 V 0.592058 1.093418 11 V 0.846014 2.098119 12 V 0.846014 2.098119 13 V 0.885154 2.094034 14 V 0.940320 1.728010 15 V 1.063797 2.829023 16 V 1.063797 2.829023 17 V 1.132554 3.342065 18 V 1.538824 2.688770 19 V 1.863063 2.609552 20 V 1.863063 2.609552 21 V 1.884349 2.836302 22 V 1.884349 2.836302 23 V 2.280114 3.049903 24 V 2.280114 3.049903 25 V 2.668316 3.914485 26 V 2.897189 3.820309 27 V 2.897189 3.820309 28 V 3.183960 5.432521 29 V 3.947581 9.571559 30 V 4.299076 9.748780 Total kinetic energy from orbitals= 9.215883699289D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- 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 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 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: CN- Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 2 N 1 S Val( 2S) 1.61205 3 N 1 S Ryd( 3S) 0.01121 4 N 1 S Ryd( 4S) 0.00000 5 N 1 px Val( 2p) 1.25397 6 N 1 px Ryd( 3p) 0.00001 7 N 1 py Val( 2p) 1.25397 8 N 1 py Ryd( 3p) 0.00001 9 N 1 pz Val( 2p) 1.60336 10 N 1 pz Ryd( 3p) 0.00406 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00384 13 N 1 dyz Ryd( 3d) 0.00384 14 N 1 dx2y2 Ryd( 3d) 0.00000 15 N 1 dz2 Ryd( 3d) 0.00838 16 C 2 S Cor( 1S) 1.99967 17 C 2 S Val( 2S) 1.56825 18 C 2 S Ryd( 3S) 0.02884 19 C 2 S Ryd( 4S) 0.00003 20 C 2 px Val( 2p) 0.74076 21 C 2 px Ryd( 3p) 0.00013 22 C 2 py Val( 2p) 0.74076 23 C 2 py Ryd( 3p) 0.00013 24 C 2 pz Val( 2p) 1.14629 25 C 2 pz Ryd( 3p) 0.01717 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) 0.00098 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75440 1.99970 5.72334 0.03136 7.75440 C 2 -0.24560 1.99967 4.19606 0.04987 6.24560 ======================================================================= * Total * -1.00000 3.99937 9.91940 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91940 ( 99.1940% of 10) Natural Minimal Basis 13.91877 ( 99.4198% of 14) Natural Rydberg Basis 0.08123 ( 0.5802% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 0.02) C 2 [core]2S( 1.57)2p( 2.63)3S( 0.03)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) 0.99985 -13.76719 2 N 1 S Val( 2S) 0.80602 -0.31599 3 N 1 S Ryd( 3S) 0.00561 1.54603 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 0.62698 0.13740 6 N 1 px Ryd( 3p) 0.00000 1.04352 7 N 1 py Val( 2p) 0.62698 0.13740 8 N 1 py Ryd( 3p) 0.00000 1.04352 9 N 1 pz Val( 2p) 0.80168 0.08565 10 N 1 pz Ryd( 3p) 0.00203 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00192 2.13255 13 N 1 dyz Ryd( 3d) 0.00192 2.13255 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00419 2.76368 16 C 2 S Cor( 1S) 0.99983 -9.70178 17 C 2 S Val( 2S) 0.78413 -0.05628 18 C 2 S Ryd( 3S) 0.01442 1.02283 19 C 2 S Ryd( 4S) 0.00001 4.22237 20 C 2 px Val( 2p) 0.37038 0.24318 21 C 2 px Ryd( 3p) 0.00007 0.85084 22 C 2 py Val( 2p) 0.37038 0.24318 23 C 2 py Ryd( 3p) 0.00007 0.85084 24 C 2 pz Val( 2p) 0.57315 0.34162 25 C 2 pz Ryd( 3p) 0.00858 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00065 2.62125 28 C 2 dyz Ryd( 3d) 0.00065 2.62125 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00049 2.91680 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.37720 0.99985 2.86167 0.01568 3.87720 C 2 -0.12280 0.99983 2.09803 0.02493 3.12280 ======================================================================= * Total * -0.50000 1.99968 4.95970 0.04061 7.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9842% of 2) Valence 4.95970 ( 99.1940% of 5) Natural Minimal Basis 6.95939 ( 99.4198% of 7) Natural Rydberg Basis 0.04061 ( 0.5802% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.81)2p( 2.06)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.78)2p( 1.31)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 6.99132 0.00868 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 4.99164 ( 99.833% of 5) ================== ============================ Total Lewis 6.99132 ( 99.876% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00867 ( 0.124% of 7) ================== ============================ Total non-Lewis 0.00868 ( 0.124% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - C 2 ( 62.39%) 0.7899* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 0.0000 0.7067 -0.0671 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6997 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0714 ( 37.61%) 0.6133* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 0.5715 -0.1628 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7976 0.0997 0.0000 0.0000 0.0000 0.0000 0.0288 2. (1.00000) BD ( 2) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 4. (0.99985) 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. (0.99983) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99357) LP ( 1) N 1 s( 49.94%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7054 0.0421 0.0003 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0276 7. (0.99808) LP ( 1) C 2 s( 66.43%)p 0.51( 33.55%)d 0.00( 0.02%) -0.0002 0.8139 0.0425 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5783 0.0335 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00203) RY*( 1) N 1 s( 50.86%)p 0.72( 36.57%)d 0.25( 12.57%) 0.0000 0.0485 0.7112 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0884 0.5982 0.0000 0.0000 0.0000 0.0000 -0.3545 9. (0.00003) RY*( 2) N 1 s( 49.48%)p 0.86( 42.63%)d 0.16( 7.89%) 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( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 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( 0.31%)d99.99( 99.69%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 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( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 18. (0.00658) RY*( 1) C 2 s( 41.21%)p 1.42( 58.52%)d 0.01( 0.26%) 0.0000 0.1031 0.6323 -0.0420 0.0000 0.0000 0.0000 0.0000 0.1471 -0.7507 0.0000 0.0000 0.0000 0.0000 0.0515 19. (0.00003) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.98%)p 0.00( 0.02%)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( 0.17%)d99.99( 99.83%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) C 2 s( 7.81%)p 0.49( 3.79%)d11.33( 88.40%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.61%) 0.6133* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) ( 62.39%) -0.7899* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - 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 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 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 0.54 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.72 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.19 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.30 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 5.98 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 2.44 1.58 0.078 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 -0.70383 18(g) 2. BD ( 2) N 1 - C 2 1.00000 -0.01696 3. BD ( 3) N 1 - C 2 1.00000 -0.01696 4. CR ( 1) N 1 0.99985 -13.76821 18(v) 5. CR ( 1) C 2 0.99983 -9.70216 8(v) 6. LP ( 1) N 1 0.99357 -0.21568 18(v),12(g) 7. LP ( 1) C 2 0.99808 -0.11375 8(v) 8. RY*( 1) N 1 0.00203 1.46338 9. RY*( 2) N 1 0.00003 1.38846 10. RY*( 3) N 1 0.00000 1.04383 11. RY*( 4) N 1 0.00000 1.04383 12. RY*( 5) N 1 0.00000 3.55673 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13211 15. RY*( 8) N 1 0.00000 2.13211 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.00658 0.91597 19. RY*( 2) C 2 0.00003 1.22578 20. RY*( 3) C 2 0.00000 0.85339 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16578 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61703 25. RY*( 8) C 2 0.00000 2.61703 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00001 2.63825 28. BD*( 1) N 1 - C 2 0.00000 1.18795 29. BD*( 2) N 1 - C 2 0.00000 0.39935 30. BD*( 3) N 1 - C 2 0.00000 0.39935 ------------------------------- Total Lewis 6.99132 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00867 ( 0.1239%) ------------------------------- 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) 0.99985 -13.76719 2 N 1 S Val( 2S) 0.80602 -0.31599 3 N 1 S Ryd( 3S) 0.00561 1.54603 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 0.62698 0.13740 6 N 1 px Ryd( 3p) 0.00000 1.04352 7 N 1 py Val( 2p) 0.62698 0.13740 8 N 1 py Ryd( 3p) 0.00000 1.04352 9 N 1 pz Val( 2p) 0.80168 0.08565 10 N 1 pz Ryd( 3p) 0.00203 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00192 2.13255 13 N 1 dyz Ryd( 3d) 0.00192 2.13255 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00419 2.76368 16 C 2 S Cor( 1S) 0.99983 -9.70178 17 C 2 S Val( 2S) 0.78413 -0.05628 18 C 2 S Ryd( 3S) 0.01442 1.02283 19 C 2 S Ryd( 4S) 0.00001 4.22237 20 C 2 px Val( 2p) 0.37038 0.24318 21 C 2 px Ryd( 3p) 0.00007 0.85084 22 C 2 py Val( 2p) 0.37038 0.24318 23 C 2 py Ryd( 3p) 0.00007 0.85084 24 C 2 pz Val( 2p) 0.57315 0.34162 25 C 2 pz Ryd( 3p) 0.00858 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00065 2.62125 28 C 2 dyz Ryd( 3d) 0.00065 2.62125 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00049 2.91680 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.37720 0.99985 2.86167 0.01568 3.87720 C 2 -0.12280 0.99983 2.09803 0.02493 3.12280 ======================================================================= * Total * -0.50000 1.99968 4.95970 0.04061 7.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9842% of 2) Valence 4.95970 ( 99.1940% of 5) Natural Minimal Basis 6.95939 ( 99.4198% of 7) Natural Rydberg Basis 0.04061 ( 0.5802% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.81)2p( 2.06)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.78)2p( 1.31)3S( 0.01)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 6.99132 0.00868 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 4.99164 ( 99.833% of 5) ================== ============================ Total Lewis 6.99132 ( 99.876% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00867 ( 0.124% of 7) ================== ============================ Total non-Lewis 0.00868 ( 0.124% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - C 2 ( 62.39%) 0.7899* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 0.0000 0.7067 -0.0671 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6997 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0714 ( 37.61%) 0.6133* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 0.5715 -0.1628 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7976 0.0997 0.0000 0.0000 0.0000 0.0000 0.0288 2. (1.00000) BD ( 2) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 4. (0.99985) 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. (0.99983) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99357) LP ( 1) N 1 s( 49.94%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7054 0.0421 0.0003 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0276 7. (0.99808) LP ( 1) C 2 s( 66.43%)p 0.51( 33.55%)d 0.00( 0.02%) -0.0002 0.8139 0.0425 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5783 0.0335 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00203) RY*( 1) N 1 s( 50.86%)p 0.72( 36.57%)d 0.25( 12.57%) 0.0000 0.0485 0.7112 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0884 0.5982 0.0000 0.0000 0.0000 0.0000 -0.3545 9. (0.00003) RY*( 2) N 1 s( 49.48%)p 0.86( 42.63%)d 0.16( 7.89%) 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( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 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( 0.31%)d99.99( 99.69%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 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( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 18. (0.00658) RY*( 1) C 2 s( 41.21%)p 1.42( 58.52%)d 0.01( 0.26%) 0.0000 0.1031 0.6323 -0.0420 0.0000 0.0000 0.0000 0.0000 0.1471 -0.7507 0.0000 0.0000 0.0000 0.0000 0.0515 19. (0.00003) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.98%)p 0.00( 0.02%)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( 0.17%)d99.99( 99.83%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) C 2 s( 7.81%)p 0.49( 3.79%)d11.33( 88.40%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.61%) 0.6133* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) ( 62.39%) -0.7899* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - 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 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 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 0.54 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.72 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.19 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.30 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 5.98 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 2.44 1.58 0.078 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 -0.70383 18(g) 2. BD ( 2) N 1 - C 2 1.00000 -0.01696 3. BD ( 3) N 1 - C 2 1.00000 -0.01696 4. CR ( 1) N 1 0.99985 -13.76821 18(v) 5. CR ( 1) C 2 0.99983 -9.70216 8(v) 6. LP ( 1) N 1 0.99357 -0.21568 18(v),12(g) 7. LP ( 1) C 2 0.99808 -0.11375 8(v) 8. RY*( 1) N 1 0.00203 1.46338 9. RY*( 2) N 1 0.00003 1.38846 10. RY*( 3) N 1 0.00000 1.04383 11. RY*( 4) N 1 0.00000 1.04383 12. RY*( 5) N 1 0.00000 3.55673 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13211 15. RY*( 8) N 1 0.00000 2.13211 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.00658 0.91597 19. RY*( 2) C 2 0.00003 1.22578 20. RY*( 3) C 2 0.00000 0.85339 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16578 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61703 25. RY*( 8) C 2 0.00000 2.61703 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00001 2.63825 28. BD*( 1) N 1 - C 2 0.00000 1.18795 29. BD*( 2) N 1 - C 2 0.00000 0.39935 30. BD*( 3) N 1 - C 2 0.00000 0.39935 ------------------------------- Total Lewis 6.99132 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00867 ( 0.1239%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 -0.50000 1|1| IMPERIAL COLLEGE-SKCH-135-014|FOpt|UB3LYP|6-31G(d,p)|C1N1(1-)|YH1 1218|21-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) scrf=check guess=tchec k geom=connectivity integral=grid=ultrafine pop=(full,nbo)||CN- Optimi sation||-1,1|N,0.,0.,0.5468889155|C,0.,0.,-0.6371899155||Version=EM64W -G09RevD.01|State=1-SG|HF=-92.8245315|S2=0.|S2-1=0.|S2A=0.|RMSD=3.458e -009|RMSF=4.522e-008|Dipole=0.,0.,0.205999|Quadrupole=1.2001433,1.2001 433,-2.4002865,0.,0.,0.|PG=C*V [C*(C1N1)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 11:46:46 2019. 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: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_CN.chk" ---------------- CN- Optimisation ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5468889155 C,0,0.,0.,-0.6371899155 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546889 2 6 0 0.000000 0.000000 -0.637190 --------------------------------------------------------------------- Stoichiometry CN(1-) 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 0.546498 2 6 0 0.000000 0.000000 -0.637581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7796807 55.7796807 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 7 beta electrons nuclear repulsion energy 18.7702390910 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= 1.35D-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: "\\icnas4.cc.ic.ac.uk\yh11218\1styearlab\YH11218_CN.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) (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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=994383. 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) = -92.8245315334 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0072 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 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= 3.58D-15 1.11D-08 XBig12= 4.60D+01 3.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.58D-15 1.11D-08 XBig12= 2.72D+01 1.99D+00. 6 vectors produced by pass 2 Test12= 3.58D-15 1.11D-08 XBig12= 1.77D-01 1.14D-01. 6 vectors produced by pass 3 Test12= 3.58D-15 1.11D-08 XBig12= 2.23D-03 2.08D-02. 6 vectors produced by pass 4 Test12= 3.58D-15 1.11D-08 XBig12= 2.49D-06 3.98D-04. 6 vectors produced by pass 5 Test12= 3.58D-15 1.11D-08 XBig12= 2.25D-09 1.55D-05. 2 vectors produced by pass 6 Test12= 3.58D-15 1.11D-08 XBig12= 2.26D-12 4.45D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 13.00 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) (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) (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) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 Alpha occ. eigenvalues -- -0.01696 0.01857 Alpha virt. eigenvalues -- 0.35435 0.35435 0.59206 0.84601 0.84601 Alpha virt. eigenvalues -- 0.88515 0.94032 1.06380 1.06380 1.13255 Alpha virt. eigenvalues -- 1.53882 1.86306 1.86306 1.88435 1.88435 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66832 2.89719 2.89719 Alpha virt. eigenvalues -- 3.18396 3.94758 4.29908 Beta occ. eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 Beta occ. eigenvalues -- -0.01696 0.01857 Beta virt. eigenvalues -- 0.35435 0.35435 0.59206 0.84601 0.84601 Beta virt. eigenvalues -- 0.88515 0.94032 1.06380 1.06380 1.13255 Beta virt. eigenvalues -- 1.53882 1.86306 1.86306 1.88435 1.88435 Beta virt. eigenvalues -- 2.28011 2.28011 2.66832 2.89719 2.89719 Beta virt. eigenvalues -- 3.18396 3.94758 4.29908 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00393 -9.86720 -0.56195 -0.10626 -0.01696 1 1 N 1S 0.99277 -0.00062 -0.18703 -0.12730 0.00000 2 2S 0.03450 -0.00035 0.37608 0.25745 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.46196 5 2PZ -0.00135 0.00052 -0.18405 0.35877 0.00000 6 3S 0.00466 0.00053 0.35043 0.46752 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.32302 9 3PZ -0.00055 0.00100 -0.03883 0.23676 0.00000 10 4XX -0.00824 -0.00019 -0.01403 -0.00320 0.00000 11 4YY -0.00824 -0.00019 -0.01403 -0.00320 0.00000 12 4ZZ -0.00742 -0.00070 0.00653 -0.04142 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 -0.02691 16 2 C 1S 0.00011 0.99260 -0.13967 0.15305 0.00000 17 2S 0.00028 0.04818 0.25901 -0.28974 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.34580 20 2PZ -0.00038 0.00225 0.21478 0.03685 0.00000 21 3S -0.00154 -0.00483 0.12166 -0.36238 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.22829 24 3PZ -0.00083 -0.00049 -0.00271 0.09611 0.00000 25 4XX 0.00008 -0.01024 -0.01880 0.00813 0.00000 26 4YY 0.00008 -0.01024 -0.01880 0.00813 0.00000 27 4ZZ -0.00079 -0.00874 0.01820 0.02779 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 0.03034 6 7 8 9 10 O O V V V Eigenvalues -- -0.01696 0.01857 0.35435 0.35435 0.59206 1 1 N 1S 0.00000 -0.01045 0.00000 0.00000 -0.11482 2 2S 0.00000 -0.00528 0.00000 0.00000 0.17365 3 2PX 0.46196 0.00000 0.00000 -0.41030 0.00000 4 2PY 0.00000 0.00000 -0.41030 0.00000 0.00000 5 2PZ 0.00000 0.36801 0.00000 0.00000 -0.07301 6 3S 0.00000 0.14577 0.00000 0.00000 3.34786 7 3PX 0.32302 0.00000 0.00000 -0.61610 0.00000 8 3PY 0.00000 0.00000 -0.61610 0.00000 0.00000 9 3PZ 0.00000 0.24521 0.00000 0.00000 -1.60915 10 4XX 0.00000 -0.00151 0.00000 0.00000 -0.03451 11 4YY 0.00000 -0.00151 0.00000 0.00000 -0.03451 12 4ZZ 0.00000 -0.02094 0.00000 0.00000 0.05360 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02691 0.00000 0.00000 -0.00804 0.00000 15 4YZ 0.00000 0.00000 -0.00804 0.00000 0.00000 16 2 C 1S 0.00000 -0.09325 0.00000 0.00000 0.06066 17 2S 0.00000 0.11919 0.00000 0.00000 0.07051 18 2PX 0.34580 0.00000 0.00000 0.41687 0.00000 19 2PY 0.00000 0.00000 0.41687 0.00000 0.00000 20 2PZ 0.00000 -0.43958 0.00000 0.00000 0.00033 21 3S 0.00000 0.59242 0.00000 0.00000 -3.24010 22 3PX 0.22829 0.00000 0.00000 0.73657 0.00000 23 3PY 0.00000 0.00000 0.73657 0.00000 0.00000 24 3PZ 0.00000 -0.21628 0.00000 0.00000 -2.58735 25 4XX 0.00000 -0.00071 0.00000 0.00000 0.01184 26 4YY 0.00000 -0.00071 0.00000 0.00000 0.01184 27 4ZZ 0.00000 -0.03121 0.00000 0.00000 -0.01359 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03034 0.00000 0.00000 -0.01382 0.00000 30 4YZ 0.00000 0.00000 -0.01382 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84601 0.84601 0.88515 0.94032 1.06380 1 1 N 1S 0.00000 0.00000 0.04081 0.04331 0.00000 2 2S 0.00000 0.00000 -0.28680 -0.01810 0.00000 3 2PX 0.00000 -0.21950 0.00000 0.00000 0.00000 4 2PY -0.21950 0.00000 0.00000 0.00000 -0.96831 5 2PZ 0.00000 0.00000 -0.35652 -0.34914 0.00000 6 3S 0.00000 0.00000 -0.36746 -0.42830 0.00000 7 3PX 0.00000 0.09626 0.00000 0.00000 0.00000 8 3PY 0.09626 0.00000 0.00000 0.00000 1.30772 9 3PZ 0.00000 0.00000 1.05799 1.22077 0.00000 10 4XX 0.00000 0.00000 -0.06415 -0.03398 0.00000 11 4YY 0.00000 0.00000 -0.06415 -0.03398 0.00000 12 4ZZ 0.00000 0.00000 -0.06390 0.02541 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08229 0.00000 0.00000 0.00000 15 4YZ 0.08229 0.00000 0.00000 0.00000 0.00439 16 2 C 1S 0.00000 0.00000 0.04473 -0.01375 0.00000 17 2S 0.00000 0.00000 -0.66571 1.24443 0.00000 18 2PX 0.00000 -1.01601 0.00000 0.00000 0.00000 19 2PY -1.01601 0.00000 0.00000 0.00000 0.33267 20 2PZ 0.00000 0.00000 0.74456 0.13385 0.00000 21 3S 0.00000 0.00000 1.69537 -0.48024 0.00000 22 3PX 0.00000 1.04031 0.00000 0.00000 0.00000 23 3PY 1.04031 0.00000 0.00000 0.00000 -0.76086 24 3PZ 0.00000 0.00000 -0.26476 0.08387 0.00000 25 4XX 0.00000 0.00000 -0.07908 0.07137 0.00000 26 4YY 0.00000 0.00000 -0.07908 0.07137 0.00000 27 4ZZ 0.00000 0.00000 -0.03828 0.15998 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03804 0.00000 0.00000 0.00000 30 4YZ -0.03804 0.00000 0.00000 0.00000 -0.07052 16 17 18 19 20 V V V V V Eigenvalues -- 1.06380 1.13255 1.53882 1.86306 1.86306 1 1 N 1S 0.00000 -0.07226 -0.05665 0.00000 0.00000 2 2S 0.00000 -0.37801 -1.70544 0.00000 0.00000 3 2PX -0.96831 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72826 0.34984 0.00000 0.00000 6 3S 0.00000 1.65667 6.12115 0.00000 0.00000 7 3PX 1.30772 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.26536 -2.37763 0.00000 0.00000 10 4XX 0.00000 -0.04591 -0.25015 0.00000 0.56590 11 4YY 0.00000 -0.04591 -0.25015 0.00000 -0.56590 12 4ZZ 0.00000 -0.36041 -0.20362 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65345 0.00000 14 4XZ 0.00439 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 0.06632 -0.03951 0.00000 0.00000 17 2S 0.00000 -0.34194 0.46478 0.00000 0.00000 18 2PX 0.33267 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.77267 0.14654 0.00000 0.00000 21 3S 0.00000 -0.78436 -4.56667 0.00000 0.00000 22 3PX -0.76086 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.13835 -2.47445 0.00000 0.00000 25 4XX 0.00000 -0.08348 0.12432 0.00000 0.58361 26 4YY 0.00000 -0.08348 0.12432 0.00000 -0.58361 27 4ZZ 0.00000 0.20805 -0.19613 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.67390 0.00000 29 4XZ -0.07052 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 -- 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28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01402 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01402 0.00000 6 7 8 9 10 6 3S 0.36265 7 3PX 0.00000 0.10434 8 3PY 0.00000 0.00000 0.10434 9 3PZ 0.13283 0.00000 0.00000 0.11769 10 4XX -0.00667 0.00000 0.00000 -0.00058 0.00028 11 4YY -0.00667 0.00000 0.00000 -0.00058 0.00028 12 4ZZ -0.02017 0.00000 0.00000 -0.01519 0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00869 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00869 0.00000 0.00000 16 2 C 1S 0.00954 0.00000 0.00000 0.01979 0.00142 17 2S -0.02729 0.00000 0.00000 -0.04938 -0.00290 18 2PX 0.00000 0.11170 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.11170 0.00000 0.00000 20 2PZ 0.02842 0.00000 0.00000 -0.10740 -0.00247 21 3S -0.04044 0.00000 0.00000 0.05475 -0.00143 22 3PX 0.00000 0.07374 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07374 0.00000 0.00000 24 3PZ 0.01245 0.00000 0.00000 -0.03018 0.00006 25 4XX -0.00289 0.00000 0.00000 0.00247 0.00024 26 4YY -0.00289 0.00000 0.00000 0.00247 0.00024 27 4ZZ 0.01481 0.00000 0.00000 -0.00179 -0.00029 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00980 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00980 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00013 0.00225 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00072 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 16 2 C 1S 0.00142 -0.00599 0.00000 0.00000 0.00000 17 2S -0.00290 0.01116 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00931 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00931 20 2PZ -0.00247 0.00908 0.00000 0.00000 0.00000 21 3S -0.00143 0.00341 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00614 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00614 24 3PZ 0.00006 0.00054 0.00000 0.00000 0.00000 25 4XX 0.00024 -0.00044 0.00000 0.00000 0.00000 26 4YY 0.00024 -0.00044 0.00000 0.00000 0.00000 27 4ZZ -0.00029 -0.00037 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 -0.00082 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00082 16 17 18 19 20 16 2 C 1S 1.03689 17 2S -0.04381 0.16756 18 2PX 0.00000 0.00000 0.11958 19 2PY 0.00000 0.00000 0.00000 0.11958 20 2PZ 0.01887 -0.00733 0.00000 0.00000 0.24072 21 3S -0.13250 0.20688 0.00000 0.00000 -0.24765 22 3PX 0.00000 0.00000 0.07894 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07894 0.00000 24 3PZ 0.03477 -0.05435 0.00000 0.00000 0.09803 25 4XX -0.00623 -0.00780 0.00000 0.00000 -0.00345 26 4YY -0.00623 -0.00780 0.00000 0.00000 -0.00345 27 4ZZ -0.00406 -0.00748 0.00000 0.00000 0.01863 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01049 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01049 0.00000 21 22 23 24 25 21 3S 0.49711 22 3PX 0.00000 0.05212 23 3PY 0.00000 0.00000 0.05212 24 3PZ -0.16328 0.00000 0.00000 0.05602 25 4XX -0.00560 0.00000 0.00000 0.00099 0.00052 26 4YY -0.00560 0.00000 0.00000 0.00099 0.00052 27 4ZZ -0.02630 0.00000 0.00000 0.00938 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00693 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00693 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ 0.00000 0.00215 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00092 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07378 2 2S -0.03058 0.41787 3 2PX 0.00000 0.00000 0.42681 4 2PY 0.00000 0.00000 0.00000 0.42681 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.59604 6 3S -0.04192 0.39015 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15498 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15498 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18937 10 4XX -0.00052 -0.00811 0.00000 0.00000 0.00000 11 4YY -0.00052 -0.00811 0.00000 0.00000 0.00000 12 4ZZ -0.00031 -0.01063 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 -0.00052 0.00000 0.00000 -0.00412 17 2S -0.00075 0.01027 0.00000 0.00000 0.06042 18 2PX 0.00000 0.00000 0.04229 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04229 0.00000 20 2PZ -0.00489 0.06196 0.00000 0.00000 0.12764 21 3S 0.00201 -0.03597 0.00000 0.00000 -0.02579 22 3PX 0.00000 0.00000 0.04510 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04510 0.00000 24 3PZ -0.00237 0.02622 0.00000 0.00000 0.00780 25 4XX 0.00001 -0.00092 0.00000 0.00000 -0.00155 26 4YY 0.00001 -0.00092 0.00000 0.00000 -0.00155 27 4ZZ -0.00127 0.01159 0.00000 0.00000 0.00417 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00656 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00656 0.00000 6 7 8 9 10 6 3S 0.72530 7 3PX 0.00000 0.20869 8 3PY 0.00000 0.00000 0.20869 9 3PZ 0.00000 0.00000 0.00000 0.23539 10 4XX -0.00895 0.00000 0.00000 0.00000 0.00055 11 4YY -0.00895 0.00000 0.00000 0.00000 0.00018 12 4ZZ -0.02703 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 0.00149 0.00000 0.00000 -0.00610 0.00001 17 2S -0.02275 0.00000 0.00000 0.05959 -0.00086 18 2PX 0.00000 0.06727 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06727 0.00000 0.00000 20 2PZ 0.01763 0.00000 0.00000 0.03712 -0.00100 21 3S -0.05004 0.00000 0.00000 -0.06185 -0.00089 22 3PX 0.00000 0.09065 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09065 0.00000 0.00000 24 3PZ 0.01577 0.00000 0.00000 -0.00220 0.00006 25 4XX -0.00168 0.00000 0.00000 -0.00233 0.00006 26 4YY -0.00168 0.00000 0.00000 -0.00233 0.00002 27 4ZZ 0.01240 0.00000 0.00000 0.00154 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00425 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00425 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00055 12 4ZZ 0.00009 0.00451 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00145 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 16 2 C 1S 0.00001 -0.00133 0.00000 0.00000 0.00000 17 2S -0.00086 0.00964 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00506 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00506 20 2PZ -0.00100 0.00839 0.00000 0.00000 0.00000 21 3S -0.00089 0.00277 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00214 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00214 24 3PZ 0.00006 0.00045 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00020 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00020 0.00000 0.00000 0.00000 27 4ZZ -0.00013 -0.00036 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 0.00066 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 C 1S 2.07378 17 2S -0.01919 0.33513 18 2PX 0.00000 0.00000 0.23915 19 2PY 0.00000 0.00000 0.00000 0.23915 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.48144 21 3S -0.04883 0.33609 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08996 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08996 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11171 25 4XX -0.00099 -0.01108 0.00000 0.00000 0.00000 26 4YY -0.00099 -0.01108 0.00000 0.00000 0.00000 27 4ZZ -0.00064 -0.01062 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 0.99422 22 3PX 0.00000 0.10423 23 3PY 0.00000 0.00000 0.10423 24 3PZ 0.00000 0.00000 0.00000 0.11204 25 4XX -0.00706 0.00000 0.00000 0.00000 0.00105 26 4YY -0.00706 0.00000 0.00000 0.00000 0.00035 27 4ZZ -0.03313 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00105 27 4ZZ 0.00000 0.00431 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00184 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99268 0.99634 0.99634 0.00000 2 2S 0.82229 0.41115 0.41115 0.00000 3 2PX 0.67574 0.33787 0.33787 0.00000 4 2PY 0.67574 0.33787 0.33787 0.00000 5 2PZ 0.95242 0.47621 0.47621 0.00000 6 3S 0.99976 0.49988 0.49988 0.00000 7 3PX 0.52583 0.26292 0.26292 0.00000 8 3PY 0.52583 0.26292 0.26292 0.00000 9 3PZ 0.44820 0.22410 0.22410 0.00000 10 4XX -0.01948 -0.00974 -0.00974 0.00000 11 4YY -0.01948 -0.00974 -0.00974 0.00000 12 4ZZ -0.01412 -0.00706 -0.00706 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00931 0.00466 0.00466 0.00000 15 4YZ 0.00931 0.00466 0.00466 0.00000 16 2 C 1S 1.99259 0.99630 0.99630 0.00000 17 2S 0.73395 0.36697 0.36697 0.00000 18 2PX 0.44373 0.22186 0.22186 0.00000 19 2PY 0.44373 0.22186 0.22186 0.00000 20 2PZ 0.83899 0.41949 0.41949 0.00000 21 3S 1.06357 0.53179 0.53179 0.00000 22 3PX 0.33208 0.16604 0.16604 0.00000 23 3PY 0.33208 0.16604 0.16604 0.00000 24 3PZ 0.26954 0.13477 0.13477 0.00000 25 4XX -0.02431 -0.01215 -0.01215 0.00000 26 4YY -0.02431 -0.01215 -0.01215 0.00000 27 4ZZ -0.01229 -0.00615 -0.00615 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01330 0.00665 0.00665 0.00000 30 4YZ 0.01330 0.00665 0.00665 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.816334 0.767708 2 C 0.767708 5.648250 Atomic-Atomic Spin Densities. 1 2 1 N 0.000000 0.000000 2 C 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.584042 0.000000 2 C -0.415958 0.000000 Sum of Mulliken charges = -1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.584042 0.000000 2 C -0.415958 0.000000 APT charges: 1 1 N -0.552665 2 C -0.447335 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.552665 2 C -0.447335 Electronic spatial extent (au): = 48.4586 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5236 Tot= 0.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8596 YY= -12.8596 ZZ= -17.7023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6142 YY= 1.6142 ZZ= -3.2285 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0370 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9654 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7036 YYYY= -12.7036 ZZZZ= -51.1791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2345 XXZZ= -9.7394 YYZZ= -9.7394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877023909096D+01 E-N=-2.589639026088D+02 KE= 9.215883692078D+01 Symmetry A1 KE= 8.682215865415D+01 Symmetry A2 KE=-1.534719856738D-51 Symmetry B1 KE= 2.668339133317D+00 Symmetry B2 KE= 2.668339133317D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003927 21.962455 2 O -9.867195 15.880003 3 O -0.561953 2.211909 4 O -0.106256 1.902154 5 O -0.016957 1.334170 6 O -0.016957 1.334170 7 O 0.018568 1.454558 8 V 0.354353 1.420209 9 V 0.354353 1.420209 10 V 0.592058 1.093418 11 V 0.846014 2.098119 12 V 0.846014 2.098119 13 V 0.885154 2.094034 14 V 0.940320 1.728010 15 V 1.063797 2.829023 16 V 1.063797 2.829023 17 V 1.132554 3.342065 18 V 1.538824 2.688770 19 V 1.863063 2.609552 20 V 1.863063 2.609552 21 V 1.884349 2.836302 22 V 1.884349 2.836302 23 V 2.280114 3.049903 24 V 2.280114 3.049903 25 V 2.668316 3.914485 26 V 2.897189 3.820309 27 V 2.897189 3.820309 28 V 3.183960 5.432521 29 V 3.947581 9.571559 30 V 4.299076 9.748780 Orbital energies and kinetic energies (beta): 1 2 1 O -14.003927 21.962455 2 O -9.867195 15.880003 3 O -0.561953 2.211909 4 O -0.106256 1.902154 5 O -0.016957 1.334170 6 O -0.016957 1.334170 7 O 0.018568 1.454558 8 V 0.354353 1.420209 9 V 0.354353 1.420209 10 V 0.592058 1.093418 11 V 0.846014 2.098119 12 V 0.846014 2.098119 13 V 0.885154 2.094034 14 V 0.940320 1.728010 15 V 1.063797 2.829023 16 V 1.063797 2.829023 17 V 1.132554 3.342065 18 V 1.538824 2.688770 19 V 1.863063 2.609552 20 V 1.863063 2.609552 21 V 1.884349 2.836302 22 V 1.884349 2.836302 23 V 2.280114 3.049903 24 V 2.280114 3.049903 25 V 2.668316 3.914485 26 V 2.897189 3.820309 27 V 2.897189 3.820309 28 V 3.183960 5.432521 29 V 3.947581 9.571559 30 V 4.299076 9.748780 Total kinetic energy from orbitals= 9.215883692078D+01 Exact polarizability: 9.554 0.000 9.554 0.000 0.000 19.905 Approx polarizability: 13.005 0.000 13.005 0.000 0.000 38.374 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- 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 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 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: CN- Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 2 N 1 S Val( 2S) 1.61205 3 N 1 S Ryd( 3S) 0.01121 4 N 1 S Ryd( 4S) 0.00000 5 N 1 px Val( 2p) 1.25397 6 N 1 px Ryd( 3p) 0.00001 7 N 1 py Val( 2p) 1.25397 8 N 1 py Ryd( 3p) 0.00001 9 N 1 pz Val( 2p) 1.60336 10 N 1 pz Ryd( 3p) 0.00406 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00384 13 N 1 dyz Ryd( 3d) 0.00384 14 N 1 dx2y2 Ryd( 3d) 0.00000 15 N 1 dz2 Ryd( 3d) 0.00838 16 C 2 S Cor( 1S) 1.99967 17 C 2 S Val( 2S) 1.56825 18 C 2 S Ryd( 3S) 0.02884 19 C 2 S Ryd( 4S) 0.00003 20 C 2 px Val( 2p) 0.74076 21 C 2 px Ryd( 3p) 0.00013 22 C 2 py Val( 2p) 0.74076 23 C 2 py Ryd( 3p) 0.00013 24 C 2 pz Val( 2p) 1.14629 25 C 2 pz Ryd( 3p) 0.01717 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) 0.00098 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75440 1.99970 5.72334 0.03136 7.75440 C 2 -0.24560 1.99967 4.19606 0.04987 6.24560 ======================================================================= * Total * -1.00000 3.99937 9.91940 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91940 ( 99.1940% of 10) Natural Minimal Basis 13.91877 ( 99.4198% of 14) Natural Rydberg Basis 0.08123 ( 0.5802% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 0.02) C 2 [core]2S( 1.57)2p( 2.63)3S( 0.03)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) 0.99985 -13.76719 2 N 1 S Val( 2S) 0.80602 -0.31599 3 N 1 S Ryd( 3S) 0.00561 1.54603 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 0.62698 0.13740 6 N 1 px Ryd( 3p) 0.00000 1.04352 7 N 1 py Val( 2p) 0.62698 0.13740 8 N 1 py Ryd( 3p) 0.00000 1.04352 9 N 1 pz Val( 2p) 0.80168 0.08565 10 N 1 pz Ryd( 3p) 0.00203 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00192 2.13255 13 N 1 dyz Ryd( 3d) 0.00192 2.13255 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00419 2.76368 16 C 2 S Cor( 1S) 0.99983 -9.70178 17 C 2 S Val( 2S) 0.78413 -0.05628 18 C 2 S Ryd( 3S) 0.01442 1.02283 19 C 2 S Ryd( 4S) 0.00001 4.22237 20 C 2 px Val( 2p) 0.37038 0.24318 21 C 2 px Ryd( 3p) 0.00007 0.85084 22 C 2 py Val( 2p) 0.37038 0.24318 23 C 2 py Ryd( 3p) 0.00007 0.85084 24 C 2 pz Val( 2p) 0.57315 0.34162 25 C 2 pz Ryd( 3p) 0.00858 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00065 2.62125 28 C 2 dyz Ryd( 3d) 0.00065 2.62125 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00049 2.91680 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.37720 0.99985 2.86167 0.01568 3.87720 C 2 -0.12280 0.99983 2.09803 0.02493 3.12280 ======================================================================= * Total * -0.50000 1.99968 4.95970 0.04061 7.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9842% of 2) Valence 4.95970 ( 99.1940% of 5) Natural Minimal Basis 6.95939 ( 99.4198% of 7) Natural Rydberg Basis 0.04061 ( 0.5802% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.81)2p( 2.06)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.78)2p( 1.31)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 6.99132 0.00868 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 4.99164 ( 99.833% of 5) ================== ============================ Total Lewis 6.99132 ( 99.876% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00867 ( 0.124% of 7) ================== ============================ Total non-Lewis 0.00868 ( 0.124% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - C 2 ( 62.39%) 0.7899* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 0.0000 0.7067 -0.0671 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6997 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0714 ( 37.61%) 0.6133* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 0.5715 -0.1628 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7976 0.0997 0.0000 0.0000 0.0000 0.0000 0.0288 2. (1.00000) BD ( 2) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 4. (0.99985) 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. (0.99983) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99357) LP ( 1) N 1 s( 49.94%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7054 0.0421 0.0003 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0276 7. (0.99808) LP ( 1) C 2 s( 66.43%)p 0.51( 33.55%)d 0.00( 0.02%) -0.0002 0.8139 0.0425 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5783 0.0335 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00203) RY*( 1) N 1 s( 50.86%)p 0.72( 36.57%)d 0.25( 12.57%) 0.0000 0.0485 0.7112 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0884 0.5982 0.0000 0.0000 0.0000 0.0000 -0.3545 9. (0.00003) RY*( 2) N 1 s( 49.48%)p 0.86( 42.63%)d 0.16( 7.89%) 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( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 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( 0.31%)d99.99( 99.69%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 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( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 18. (0.00658) RY*( 1) C 2 s( 41.21%)p 1.42( 58.52%)d 0.01( 0.26%) 0.0000 0.1031 0.6323 -0.0420 0.0000 0.0000 0.0000 0.0000 0.1471 -0.7507 0.0000 0.0000 0.0000 0.0000 0.0515 19. (0.00003) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.98%)p 0.00( 0.02%)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( 0.17%)d99.99( 99.83%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) C 2 s( 7.81%)p 0.49( 3.79%)d11.33( 88.40%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.61%) 0.6133* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) ( 62.39%) -0.7899* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - 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 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 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 0.54 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.72 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.19 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.30 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 5.98 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 2.44 1.58 0.078 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 -0.70383 18(g) 2. BD ( 2) N 1 - C 2 1.00000 -0.01696 3. BD ( 3) N 1 - C 2 1.00000 -0.01696 4. CR ( 1) N 1 0.99985 -13.76821 18(v) 5. CR ( 1) C 2 0.99983 -9.70216 8(v) 6. LP ( 1) N 1 0.99357 -0.21568 18(v),12(g) 7. LP ( 1) C 2 0.99808 -0.11375 8(v) 8. RY*( 1) N 1 0.00203 1.46338 9. RY*( 2) N 1 0.00003 1.38846 10. RY*( 3) N 1 0.00000 1.04383 11. RY*( 4) N 1 0.00000 1.04383 12. RY*( 5) N 1 0.00000 3.55673 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13211 15. RY*( 8) N 1 0.00000 2.13211 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.00658 0.91597 19. RY*( 2) C 2 0.00003 1.22578 20. RY*( 3) C 2 0.00000 0.85339 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16578 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61703 25. RY*( 8) C 2 0.00000 2.61703 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00001 2.63825 28. BD*( 1) N 1 - C 2 0.00000 1.18795 29. BD*( 2) N 1 - C 2 0.00000 0.39935 30. BD*( 3) N 1 - C 2 0.00000 0.39935 ------------------------------- Total Lewis 6.99132 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00867 ( 0.1239%) ------------------------------- 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) 0.99985 -13.76719 2 N 1 S Val( 2S) 0.80602 -0.31599 3 N 1 S Ryd( 3S) 0.00561 1.54603 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 0.62698 0.13740 6 N 1 px Ryd( 3p) 0.00000 1.04352 7 N 1 py Val( 2p) 0.62698 0.13740 8 N 1 py Ryd( 3p) 0.00000 1.04352 9 N 1 pz Val( 2p) 0.80168 0.08565 10 N 1 pz Ryd( 3p) 0.00203 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00192 2.13255 13 N 1 dyz Ryd( 3d) 0.00192 2.13255 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00419 2.76368 16 C 2 S Cor( 1S) 0.99983 -9.70178 17 C 2 S Val( 2S) 0.78413 -0.05628 18 C 2 S Ryd( 3S) 0.01442 1.02283 19 C 2 S Ryd( 4S) 0.00001 4.22237 20 C 2 px Val( 2p) 0.37038 0.24318 21 C 2 px Ryd( 3p) 0.00007 0.85084 22 C 2 py Val( 2p) 0.37038 0.24318 23 C 2 py Ryd( 3p) 0.00007 0.85084 24 C 2 pz Val( 2p) 0.57315 0.34162 25 C 2 pz Ryd( 3p) 0.00858 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00065 2.62125 28 C 2 dyz Ryd( 3d) 0.00065 2.62125 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00049 2.91680 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.37720 0.99985 2.86167 0.01568 3.87720 C 2 -0.12280 0.99983 2.09803 0.02493 3.12280 ======================================================================= * Total * -0.50000 1.99968 4.95970 0.04061 7.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9842% of 2) Valence 4.95970 ( 99.1940% of 5) Natural Minimal Basis 6.95939 ( 99.4198% of 7) Natural Rydberg Basis 0.04061 ( 0.5802% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.81)2p( 2.06)3S( 0.01)3d( 0.01) C 2 [core]2S( 0.78)2p( 1.31)3S( 0.01)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 6.99132 0.00868 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 4.99164 ( 99.833% of 5) ================== ============================ Total Lewis 6.99132 ( 99.876% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00867 ( 0.124% of 7) ================== ============================ Total non-Lewis 0.00868 ( 0.124% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - C 2 ( 62.39%) 0.7899* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 0.0000 0.7067 -0.0671 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6997 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0714 ( 37.61%) 0.6133* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 0.0000 0.5715 -0.1628 -0.0024 0.0000 0.0000 0.0000 0.0000 0.7976 0.0997 0.0000 0.0000 0.0000 0.0000 0.0288 2. (1.00000) BD ( 2) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - C 2 ( 62.89%) 0.7930* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 ( 37.11%) 0.6092* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 4. (0.99985) 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. (0.99983) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99357) LP ( 1) N 1 s( 49.94%)p 1.00( 49.98%)d 0.00( 0.08%) -0.0004 0.7054 0.0421 0.0003 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0276 7. (0.99808) LP ( 1) C 2 s( 66.43%)p 0.51( 33.55%)d 0.00( 0.02%) -0.0002 0.8139 0.0425 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5783 0.0335 0.0000 0.0000 0.0000 0.0000 -0.0123 8. (0.00203) RY*( 1) N 1 s( 50.86%)p 0.72( 36.57%)d 0.25( 12.57%) 0.0000 0.0485 0.7112 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0884 0.5982 0.0000 0.0000 0.0000 0.0000 -0.3545 9. (0.00003) RY*( 2) N 1 s( 49.48%)p 0.86( 42.63%)d 0.16( 7.89%) 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( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 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( 0.31%)d99.99( 99.69%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 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( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 18. (0.00658) RY*( 1) C 2 s( 41.21%)p 1.42( 58.52%)d 0.01( 0.26%) 0.0000 0.1031 0.6323 -0.0420 0.0000 0.0000 0.0000 0.0000 0.1471 -0.7507 0.0000 0.0000 0.0000 0.0000 0.0515 19. (0.00003) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.98%)p 0.00( 0.02%)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( 0.17%)d99.99( 99.83%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) C 2 s( 7.81%)p 0.49( 3.79%)d11.33( 88.40%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 37.61%) 0.6133* N 1 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) ( 62.39%) -0.7899* C 2 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 37.11%) 0.6092* N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 62.89%) -0.7930* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - 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 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 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 0.54 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.72 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.19 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.30 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 5.98 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 2.44 1.58 0.078 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 -0.70383 18(g) 2. BD ( 2) N 1 - C 2 1.00000 -0.01696 3. BD ( 3) N 1 - C 2 1.00000 -0.01696 4. CR ( 1) N 1 0.99985 -13.76821 18(v) 5. CR ( 1) C 2 0.99983 -9.70216 8(v) 6. LP ( 1) N 1 0.99357 -0.21568 18(v),12(g) 7. LP ( 1) C 2 0.99808 -0.11375 8(v) 8. RY*( 1) N 1 0.00203 1.46338 9. RY*( 2) N 1 0.00003 1.38846 10. RY*( 3) N 1 0.00000 1.04383 11. RY*( 4) N 1 0.00000 1.04383 12. RY*( 5) N 1 0.00000 3.55673 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13211 15. RY*( 8) N 1 0.00000 2.13211 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.00658 0.91597 19. RY*( 2) C 2 0.00003 1.22578 20. RY*( 3) C 2 0.00000 0.85339 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16578 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61703 25. RY*( 8) C 2 0.00000 2.61703 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00001 2.63825 28. BD*( 1) N 1 - C 2 0.00000 1.18795 29. BD*( 2) N 1 - C 2 0.00000 0.39935 30. BD*( 3) N 1 - C 2 0.00000 0.39935 ------------------------------- Total Lewis 6.99132 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00867 ( 0.1239%) ------------------------------- Total unit 1 7.00000 (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 --- -3.0979 -3.0979 -0.0014 -0.0005 -0.0005 2139.2299 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0455864 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 -- 2139.2299 Red. masses -- 12.8481 Frc consts -- 34.6422 IR Inten -- 7.7521 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 32.35481 32.35481 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) 2.67700 Rotational constant (GHZ): 55.779681 Zero-point vibrational energy 12795.4 (Joules/Mol) 3.05818 (Kcal/Mol) Vibrational temperatures: 3077.87 (Kelvin) Zero-point correction= 0.004874 (Hartree/Particle) Thermal correction to Energy= 0.007234 Thermal correction to Enthalpy= 0.008178 Thermal correction to Gibbs Free Energy= -0.014180 Sum of electronic and zero-point Energies= -92.819658 Sum of electronic and thermal Energies= -92.817297 Sum of electronic and thermal Enthalpies= -92.816353 Sum of electronic and thermal Free Energies= -92.838711 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.540 4.975 47.056 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.703 Rotational 0.592 1.987 11.353 Vibrational 3.058 0.007 0.001 Q Log10(Q) Ln(Q) Total Bot 0.332761D+07 6.522132 15.017765 Total V=0 0.580488D+09 8.763793 20.179379 Vib (Bot) 0.573262D-02 -2.241647 -5.161582 Vib (V=0) 0.100003D+01 0.000014 0.000033 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521185D+07 6.716992 15.466446 Rotational 0.111375D+03 2.046787 4.712900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000088 2 6 0.000000000 0.000000000 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000088 RMS 0.000000051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000088 RMS 0.000000088 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 1.11914 ITU= 0 Eigenvalues --- 1.11914 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000006 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 2.23758 0.00000 0.00000 0.00000 0.00000 2.23758 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.445537D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-014|Freq|UB3LYP|6-31G(d,p)|C1N1(1-)|YH1 1218|21-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB 3LYP/6-31G(d,p) Freq||CN- Optimisation||-1,1|N,0.,0.,0.5468889155|C,0. ,0.,-0.6371899155||Version=EM64W-G09RevD.01|State=1-SG|HF=-92.8245315| S2=0.|S2-1=0.|S2A=0.|RMSD=1.399e-009|RMSF=5.070e-008|ZeroPoint=0.00487 35|Thermal=0.0072343|Dipole=0.,0.,0.2059992|DipoleDeriv=-0.4463968,0., 0.,0.,-0.4463968,0.,0.,0.,-0.7652013,-0.5536032,0.,0.,0.,-0.5536032,0. ,0.,0.,-0.2347987|Polar=9.5539321,0.,9.5539321,0.,0.,19.9045666|PG=C*V [C*(C1N1)]|NImag=0||-0.00000235,0.,-0.00000235,0.,0.,1.11914489,0.000 00235,0.,0.,-0.00000235,0.,0.00000235,0.,0.,-0.00000235,0.,0.,-1.11914 489,0.,0.,1.11914489||0.,0.,0.00000009,0.,0.,-0.00000009|||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 11:47:15 2019.