Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6948. 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 26-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1sty earlab\sr2815_cn-_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- CN- Optimisation ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N 0. 0. 0.64615 C 0. 0. -0.75385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 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 0.646154 2 6 0 0.000000 0.000000 -0.753846 --------------------------------------------------------------------- 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 0.646154 2 6 0 0.000000 0.000000 -0.753846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.9007617 39.9007617 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 15.8753162577 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= 2.61D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.7647639756 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0133 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.04569 -9.93021 -0.49565 -0.14764 0.01133 Alpha occ. eigenvalues -- 0.01182 0.01182 Alpha virt. eigenvalues -- 0.28353 0.28353 0.55163 0.84693 0.84693 Alpha virt. eigenvalues -- 0.86265 0.89466 0.98591 1.03977 1.03977 Alpha virt. eigenvalues -- 1.40664 1.78287 1.78287 1.91951 1.91951 Alpha virt. eigenvalues -- 2.16970 2.16970 2.35365 2.65783 2.65783 Alpha virt. eigenvalues -- 2.99386 3.80059 4.27674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.04569 -9.93021 -0.49565 -0.14764 0.01133 1 1 N 1S 0.99294 -0.00020 -0.18624 0.12495 -0.02779 2 2S 0.03379 -0.00012 0.39219 -0.26232 0.02315 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00076 0.00037 -0.13987 -0.26641 0.41894 6 3S 0.00327 0.00197 0.41385 -0.45278 0.21340 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00004 -0.00006 -0.04469 -0.16193 0.27670 10 4XX -0.00786 -0.00012 -0.01304 0.00511 -0.00555 11 4YY -0.00786 -0.00012 -0.01304 0.00511 -0.00555 12 4ZZ -0.00773 -0.00089 0.00312 0.03130 -0.02104 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 0.00003 0.99287 -0.11930 -0.17463 -0.07744 17 2S 0.00035 0.04630 0.23407 0.35074 0.10207 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00019 0.00136 0.16804 -0.04742 -0.42870 21 3S -0.00055 -0.00607 0.15062 0.48458 0.44679 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00033 -0.00116 0.00556 -0.07087 -0.23869 25 4XX 0.00000 -0.00953 -0.01484 -0.01132 -0.00115 26 4YY 0.00000 -0.00953 -0.01484 -0.01132 -0.00115 27 4ZZ -0.00017 -0.00891 0.01714 -0.02443 -0.03154 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- 0.01182 0.01182 0.28353 0.28353 0.55163 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.11184 2 2S 0.00000 0.00000 0.00000 0.00000 0.21125 3 2PX 0.45842 0.00000 0.00000 -0.41509 0.00000 4 2PY 0.00000 0.45842 -0.41509 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.25959 6 3S 0.00000 0.00000 0.00000 0.00000 1.94776 7 3PX 0.35320 0.00000 0.00000 -0.49367 0.00000 8 3PY 0.00000 0.35320 -0.49367 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.33668 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01513 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01513 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02226 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02157 0.00000 0.00000 -0.00864 0.00000 15 4YZ 0.00000 -0.02157 -0.00864 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.09714 17 2S 0.00000 0.00000 0.00000 0.00000 -0.06169 18 2PX 0.33182 0.00000 0.00000 0.45393 0.00000 19 2PY 0.00000 0.33182 0.45393 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17916 21 3S 0.00000 0.00000 0.00000 0.00000 -1.89595 22 3PX 0.26429 0.00000 0.00000 0.59433 0.00000 23 3PY 0.00000 0.26429 0.59433 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.86904 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00252 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00252 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01160 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02379 0.00000 0.00000 -0.01356 0.00000 30 4YZ 0.00000 0.02379 -0.01356 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84693 0.84693 0.86265 0.89466 0.98591 1 1 N 1S 0.00000 0.00000 0.03672 -0.01457 0.01624 2 2S 0.00000 0.00000 -0.22785 -0.31261 -0.31806 3 2PX 0.00000 -0.17034 0.00000 0.00000 0.00000 4 2PY -0.17034 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.10040 -0.30347 -0.87215 6 3S 0.00000 0.00000 0.40271 -0.02591 0.36779 7 3PX 0.00000 -0.03750 0.00000 0.00000 0.00000 8 3PY -0.03750 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.25610 0.16408 1.13615 10 4XX 0.00000 0.00000 -0.06261 -0.03335 -0.09411 11 4YY 0.00000 0.00000 -0.06261 -0.03335 -0.09411 12 4ZZ 0.00000 0.00000 0.06792 -0.22180 -0.09234 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.05392 0.00000 0.00000 0.00000 15 4YZ 0.05392 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00990 0.04705 0.02554 17 2S 0.00000 0.00000 -0.37793 -1.32305 0.41405 18 2PX 0.00000 -1.06017 0.00000 0.00000 0.00000 19 2PY -1.06017 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 1.04412 -0.32565 -0.05444 21 3S 0.00000 0.00000 0.53268 1.64536 -0.10970 22 3PX 0.00000 1.11422 0.00000 0.00000 0.00000 23 3PY 1.11422 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.96270 0.55375 0.04686 25 4XX 0.00000 0.00000 -0.03528 -0.09977 -0.00845 26 4YY 0.00000 0.00000 -0.03528 -0.09977 -0.00845 27 4ZZ 0.00000 0.00000 -0.08413 -0.07300 0.19660 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03294 0.00000 0.00000 0.00000 30 4YZ -0.03294 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.03977 1.03977 1.40664 1.78287 1.78287 1 1 N 1S 0.00000 0.00000 -0.06179 0.00000 0.00000 2 2S 0.00000 0.00000 -1.51642 0.00000 0.00000 3 2PX 0.00000 -0.98884 0.00000 -0.09449 0.00000 4 2PY -0.98884 0.00000 0.00000 0.00000 -0.09449 5 2PZ 0.00000 0.00000 0.37352 0.00000 0.00000 6 3S 0.00000 0.00000 4.51022 0.00000 0.00000 7 3PX 0.00000 1.21758 0.00000 -0.05510 0.00000 8 3PY 1.21758 0.00000 0.00000 0.00000 -0.05510 9 3PZ 0.00000 0.00000 -2.02174 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.22789 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.22789 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.33262 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02561 0.00000 -0.61918 0.00000 15 4YZ 0.02561 0.00000 0.00000 0.00000 -0.61918 16 2 C 1S 0.00000 0.00000 -0.00195 0.00000 0.00000 17 2S 0.00000 0.00000 0.65090 0.00000 0.00000 18 2PX 0.00000 0.19074 0.00000 -0.15014 0.00000 19 2PY 0.19074 0.00000 0.00000 0.00000 -0.15014 20 2PZ 0.00000 0.00000 -0.01215 0.00000 0.00000 21 3S 0.00000 0.00000 -3.26129 0.00000 0.00000 22 3PX 0.00000 -0.54008 0.00000 0.04128 0.00000 23 3PY -0.54008 0.00000 0.00000 0.00000 0.04128 24 3PZ 0.00000 0.00000 -1.85135 0.00000 0.00000 25 4XX 0.00000 0.00000 0.06345 0.00000 0.00000 26 4YY 0.00000 0.00000 0.06345 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.09847 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02059 0.00000 0.63856 0.00000 30 4YZ -0.02059 0.00000 0.00000 0.00000 0.63856 21 22 23 24 25 V V V V V Eigenvalues -- 1.91951 1.91951 2.16970 2.16970 2.35365 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00069 2 2S 0.00000 0.00000 0.00000 0.00000 -0.34867 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39379 6 3S 0.00000 0.00000 0.00000 0.00000 0.18584 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.33910 10 4XX 0.54993 0.00000 0.67109 0.00000 -0.34014 11 4YY -0.54993 0.00000 -0.67109 0.00000 -0.34014 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.47768 13 4XY 0.00000 0.63501 0.00000 0.77491 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 0.00000 0.00000 0.00000 -0.03071 17 2S 0.00000 0.00000 0.00000 0.00000 -0.30461 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.28313 21 3S 0.00000 0.00000 0.00000 0.00000 0.29329 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.34234 25 4XX 0.63639 0.00000 -0.58974 0.00000 -0.47209 26 4YY -0.63639 0.00000 0.58974 0.00000 -0.47209 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.72033 28 4XY 0.00000 0.73484 0.00000 -0.68097 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 V V V V V Eigenvalues -- 2.65783 2.65783 2.99386 3.80059 4.27674 1 1 N 1S 0.00000 0.00000 -0.07847 -0.43289 0.09795 2 2S 0.00000 0.00000 -0.41340 1.23105 -0.25566 3 2PX 0.01034 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01034 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.28853 0.12557 -0.22881 6 3S 0.00000 0.00000 2.41199 2.70930 -0.81275 7 3PX -0.31918 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.31918 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.39472 -0.66464 0.07440 10 4XX 0.00000 0.00000 -0.60190 -1.42038 0.28488 11 4YY 0.00000 0.00000 -0.60190 -1.42038 0.28488 12 4ZZ 0.00000 0.00000 1.14782 -1.32835 0.66901 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.87429 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.87429 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.06993 -0.09480 -0.42752 17 2S 0.00000 0.00000 -0.38138 0.81331 3.09521 18 2PX 0.07666 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.07666 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.70894 0.11596 -0.22399 21 3S 0.00000 0.00000 -1.81892 -0.98746 1.02324 22 3PX 0.25378 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.25378 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.09874 -0.63486 0.20627 25 4XX 0.00000 0.00000 0.52918 -0.35732 -1.67943 26 4YY 0.00000 0.00000 0.52918 -0.35732 -1.67943 27 4ZZ 0.00000 0.00000 -0.94274 -0.24414 -1.97303 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.86619 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.86619 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07398 2 2S -0.14583 0.44861 3 2PX 0.00000 0.00000 0.42029 4 2PY 0.00000 0.00000 0.00000 0.42029 5 2PZ -0.03928 0.04941 0.00000 0.00000 0.53210 6 3S -0.27267 0.57227 0.00000 0.00000 0.30428 7 3PX 0.00000 0.00000 0.32383 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.32383 0.00000 9 3PZ -0.03912 0.06272 0.00000 0.00000 0.33063 10 4XX -0.00917 -0.01369 0.00000 0.00000 -0.00372 11 4YY -0.00917 -0.01369 0.00000 0.00000 -0.00372 12 4ZZ -0.00751 -0.01547 0.00000 0.00000 -0.03517 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01978 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01978 0.00000 16 2 C 1S 0.00478 -0.00578 0.00000 0.00000 0.06227 17 2S -0.00453 0.00432 0.00000 0.00000 -0.16680 18 2PX 0.00000 0.00000 0.30422 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.30422 0.00000 20 2PZ -0.05024 0.13685 0.00000 0.00000 -0.38094 21 3S 0.03908 -0.11543 0.00000 0.00000 0.07403 22 3PX 0.00000 0.00000 0.24231 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24231 0.00000 24 3PZ -0.00717 0.03047 0.00000 0.00000 -0.16379 25 4XX 0.00277 -0.00575 0.00000 0.00000 0.00921 26 4YY 0.00277 -0.00575 0.00000 0.00000 0.00921 27 4ZZ -0.01107 0.02479 0.00000 0.00000 -0.01821 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02181 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02181 0.00000 6 7 8 9 10 6 3S 0.84367 7 3PX 0.00000 0.24951 8 3PY 0.00000 0.00000 0.24951 9 3PZ 0.22775 0.00000 0.00000 0.20957 10 4XX -0.01784 0.00000 0.00000 -0.00356 0.00058 11 4YY -0.01784 0.00000 0.00000 -0.00356 0.00058 12 4ZZ -0.03479 0.00000 0.00000 -0.02206 0.00059 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01524 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01524 0.00000 0.00000 16 2 C 1S 0.03026 0.00000 0.00000 0.02425 0.00194 17 2S -0.08013 0.00000 0.00000 -0.07804 -0.00367 18 2PX 0.00000 0.23440 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.23440 0.00000 0.00000 20 2PZ -0.00093 0.00000 0.00000 -0.23691 -0.00011 21 3S -0.12349 0.00000 0.00000 0.07685 -0.00393 22 3PX 0.00000 0.18670 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.18670 0.00000 0.00000 24 3PZ -0.03310 0.00000 0.00000 -0.10964 0.00179 25 4XX -0.00256 0.00000 0.00000 0.00436 0.00029 26 4YY -0.00256 0.00000 0.00000 0.00436 0.00029 27 4ZZ 0.02281 0.00000 0.00000 -0.01107 -0.00034 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01681 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01681 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00058 12 4ZZ 0.00059 0.00298 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00093 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 16 2 C 1S 0.00194 -0.01019 0.00000 0.00000 0.00000 17 2S -0.00367 0.01903 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01432 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01432 20 2PZ -0.00011 0.01611 0.00000 0.00000 0.00000 21 3S -0.00393 0.01249 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01140 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01140 24 3PZ 0.00179 0.00565 0.00000 0.00000 0.00000 25 4XX 0.00029 -0.00074 0.00000 0.00000 0.00000 26 4YY 0.00029 -0.00074 0.00000 0.00000 0.00000 27 4ZZ -0.00034 -0.00008 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 -0.00103 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00103 16 17 18 19 20 16 2 C 1S 2.07304 17 2S -0.10222 0.38074 18 2PX 0.00000 0.00000 0.22020 19 2PY 0.00000 0.00000 0.00000 0.22020 20 2PZ 0.04557 -0.04199 0.00000 0.00000 0.42854 21 3S -0.28642 0.50108 0.00000 0.00000 -0.37843 22 3PX 0.00000 0.00000 0.17539 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.17539 0.00000 24 3PZ 0.05810 -0.09595 0.00000 0.00000 0.21324 25 4XX -0.01125 -0.01601 0.00000 0.00000 -0.00295 26 4YY -0.01125 -0.01601 0.00000 0.00000 -0.00295 27 4ZZ -0.00836 -0.01637 0.00000 0.00000 0.03509 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01579 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01579 0.00000 21 22 23 24 25 21 3S 0.91432 22 3PX 0.00000 0.13970 23 3PY 0.00000 0.00000 0.13970 24 3PZ -0.28029 0.00000 0.00000 0.12406 25 4XX -0.01636 0.00000 0.00000 0.00201 0.00088 26 4YY -0.01636 0.00000 0.00000 0.00201 0.00088 27 4ZZ -0.04658 0.00000 0.00000 0.01873 0.00029 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01258 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01258 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00088 27 4ZZ 0.00029 0.00393 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07398 2 2S -0.03241 0.44861 3 2PX 0.00000 0.00000 0.42029 4 2PY 0.00000 0.00000 0.00000 0.42029 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53210 6 3S -0.04686 0.44380 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16816 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16816 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17169 10 4XX -0.00046 -0.00871 0.00000 0.00000 0.00000 11 4YY -0.00046 -0.00871 0.00000 0.00000 0.00000 12 4ZZ -0.00038 -0.00984 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 -0.00003 0.00000 0.00000 -0.00087 17 2S -0.00005 0.00055 0.00000 0.00000 0.02948 18 2PX 0.00000 0.00000 0.02006 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02006 0.00000 20 2PZ -0.00130 0.02814 0.00000 0.00000 0.09600 21 3S 0.00181 -0.03118 0.00000 0.00000 -0.01300 22 3PX 0.00000 0.00000 0.03915 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03915 0.00000 24 3PZ -0.00070 0.01449 0.00000 0.00000 0.02562 25 4XX 0.00000 -0.00024 0.00000 0.00000 -0.00062 26 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00062 27 4ZZ -0.00032 0.00633 0.00000 0.00000 0.00601 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00263 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00263 0.00000 6 7 8 9 10 6 3S 0.84367 7 3PX 0.00000 0.24951 8 3PY 0.00000 0.00000 0.24951 9 3PZ 0.00000 0.00000 0.00000 0.20957 10 4XX -0.01196 0.00000 0.00000 0.00000 0.00058 11 4YY -0.01196 0.00000 0.00000 0.00000 0.00019 12 4ZZ -0.02332 0.00000 0.00000 0.00000 0.00020 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 0.00158 0.00000 0.00000 -0.00295 0.00000 17 2S -0.02482 0.00000 0.00000 0.04145 -0.00029 18 2PX 0.00000 0.05161 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05161 0.00000 0.00000 20 2PZ -0.00025 0.00000 0.00000 0.06240 -0.00001 21 3S -0.06335 0.00000 0.00000 -0.04257 -0.00093 22 3PX 0.00000 0.09516 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09516 0.00000 0.00000 24 3PZ -0.02055 0.00000 0.00000 0.01762 0.00076 25 4XX -0.00053 0.00000 0.00000 -0.00174 0.00002 26 4YY -0.00053 0.00000 0.00000 -0.00174 0.00001 27 4ZZ 0.00767 0.00000 0.00000 0.00483 -0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00308 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00308 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00058 12 4ZZ 0.00020 0.00298 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00093 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 16 2 C 1S 0.00000 -0.00040 0.00000 0.00000 0.00000 17 2S -0.00029 0.00574 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00226 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00226 20 2PZ -0.00001 0.00626 0.00000 0.00000 0.00000 21 3S -0.00093 0.00419 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00178 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00178 24 3PZ 0.00076 0.00238 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00010 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00010 0.00000 0.00000 0.00000 27 4ZZ -0.00005 -0.00004 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 0.00029 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 16 17 18 19 20 16 2 C 1S 2.07304 17 2S -0.02239 0.38074 18 2PX 0.00000 0.00000 0.22020 19 2PY 0.00000 0.00000 0.00000 0.22020 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42854 21 3S -0.05278 0.40701 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09993 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09993 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12149 25 4XX -0.00089 -0.01137 0.00000 0.00000 0.00000 26 4YY -0.00089 -0.01137 0.00000 0.00000 0.00000 27 4ZZ -0.00066 -0.01163 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 0.91432 22 3PX 0.00000 0.13970 23 3PY 0.00000 0.00000 0.13970 24 3PZ 0.00000 0.00000 0.00000 0.12406 25 4XX -0.01031 0.00000 0.00000 0.00000 0.00088 26 4YY -0.01031 0.00000 0.00000 0.00000 0.00029 27 4ZZ -0.02934 0.00000 0.00000 0.00000 0.00010 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 0.00088 27 4ZZ 0.00010 0.00393 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 Gross orbital populations: 1 1 1 N 1S 1.99284 2 2S 0.85056 3 2PX 0.65030 4 2PY 0.65030 5 2PZ 0.84579 6 3S 1.09259 7 3PX 0.56753 8 3PY 0.56753 9 3PZ 0.45856 10 4XX -0.02065 11 4YY -0.02065 12 4ZZ -0.01222 13 4XY 0.00000 14 4XZ 0.00526 15 4YZ 0.00526 16 2 C 1S 1.99276 17 2S 0.78277 18 2PX 0.39408 19 2PY 0.39408 20 2PZ 0.74124 21 3S 1.07263 22 3PX 0.37572 23 3PY 0.37572 24 3PZ 0.28592 25 4XX -0.02451 26 4YY -0.02451 27 4ZZ -0.01313 28 4XY 0.00000 29 4XZ 0.00713 30 4YZ 0.00713 Condensed to atoms (all electrons): 1 2 1 N 7.048219 0.584748 2 C 0.584748 5.782285 Mulliken charges: 1 1 N -0.632967 2 C -0.367033 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.632967 2 C -0.367033 Electronic spatial extent (au): = 56.2438 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2935 Tot= 0.2935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4053 YY= -13.4053 ZZ= -18.4238 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6728 YY= 1.6728 ZZ= -3.3456 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7191 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0271 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.6724 YYYY= -13.6724 ZZZZ= -64.0389 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5575 XXZZ= -11.8109 YYZZ= -11.8109 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.587531625770D+01 E-N=-2.524734020175D+02 KE= 9.154453080802D+01 Symmetry A1 KE= 8.640586282183D+01 Symmetry A2 KE= 1.097323589877D-50 Symmetry B1 KE= 2.569333993093D+00 Symmetry B2 KE= 2.569333993093D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.045690 21.971509 2 O -9.930214 15.891846 3 O -0.495654 1.963823 4 O -0.147643 1.872194 5 O 0.011326 1.503560 6 O 0.011820 1.284667 7 O 0.011820 1.284667 8 V 0.283534 1.475511 9 V 0.283534 1.475511 10 V 0.551632 1.556983 11 V 0.846931 2.158505 12 V 0.846931 2.158505 13 V 0.862655 2.377895 14 V 0.894662 2.092751 15 V 0.985909 2.485263 16 V 1.039773 2.795839 17 V 1.039773 2.795839 18 V 1.406638 2.260889 19 V 1.782869 2.603965 20 V 1.782869 2.603965 21 V 1.919509 2.672852 22 V 1.919509 2.672852 23 V 2.169696 2.943783 24 V 2.169696 2.943783 25 V 2.353648 3.481235 26 V 2.657835 3.523456 27 V 2.657835 3.523456 28 V 2.993856 4.444880 29 V 3.800588 9.290221 30 V 4.276736 9.628506 Total kinetic energy from orbitals= 9.154453080802D+01 ******************************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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99984 -13.88772 2 N 1 S Val( 2S) 1.74099 -0.37804 3 N 1 S Ryd( 3S) 0.00714 1.34111 4 N 1 S Ryd( 4S) 0.00001 3.68698 5 N 1 px Val( 2p) 1.26352 0.11702 6 N 1 px Ryd( 3p) 0.00005 1.03175 7 N 1 py Val( 2p) 1.26352 0.11702 8 N 1 py Ryd( 3p) 0.00005 1.03175 9 N 1 pz Val( 2p) 1.48427 0.10051 10 N 1 pz Ryd( 3p) 0.00146 1.04423 11 N 1 dxy Ryd( 3d) 0.00000 2.06170 12 N 1 dxz Ryd( 3d) 0.00120 2.22341 13 N 1 dyz Ryd( 3d) 0.00120 2.22341 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.06170 15 N 1 dz2 Ryd( 3d) 0.00096 2.73547 16 C 2 S Cor( 1S) 1.99985 -9.83030 17 C 2 S Val( 2S) 1.69195 -0.14889 18 C 2 S Ryd( 3S) 0.01845 0.96943 19 C 2 S Ryd( 4S) 0.00001 4.22754 20 C 2 px Val( 2p) 0.73328 0.19334 21 C 2 px Ryd( 3p) 0.00057 0.84837 22 C 2 py Val( 2p) 0.73328 0.19334 23 C 2 py Ryd( 3p) 0.00057 0.84837 24 C 2 pz Val( 2p) 1.04304 0.26617 25 C 2 pz Ryd( 3p) 0.01062 0.82167 26 C 2 dxy Ryd( 3d) 0.00000 2.02750 27 C 2 dxz Ryd( 3d) 0.00138 2.20887 28 C 2 dyz Ryd( 3d) 0.00138 2.20887 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.02750 30 C 2 dz2 Ryd( 3d) 0.00141 2.57030 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.76421 1.99984 5.75229 0.01207 7.76421 C 2 -0.23579 1.99985 4.20155 0.03439 6.23579 ======================================================================= * Total * -1.00000 3.99970 9.95384 0.04646 14.00000 Natural Population -------------------------------------------------------- Core 3.99970 ( 99.9924% of 4) Valence 9.95384 ( 99.5384% of 10) Natural Minimal Basis 13.95354 ( 99.6681% of 14) Natural Rydberg Basis 0.04646 ( 0.3319% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.74)2p( 4.01)3S( 0.01) C 2 [core]2S( 1.69)2p( 2.51)3S( 0.02)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99393 0.00607 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99970 ( 99.992% of 4) Valence Lewis 9.99424 ( 99.942% of 10) ================== ============================ Total Lewis 13.99393 ( 99.957% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00607 ( 0.043% of 14) ================== ============================ Total non-Lewis 0.00607 ( 0.043% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - C 2 ( 63.24%) 0.7952* N 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0000 0.0000 0.0000 ( 36.76%) 0.6063* C 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) N 1 - C 2 ( 63.24%) 0.7952* N 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0000 0.0000 ( 36.76%) 0.6063* C 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0433 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - C 2 ( 61.93%) 0.7870* N 1 s( 33.83%)p 1.95( 66.10%)d 0.00( 0.06%) 0.0000 -0.5781 0.0644 0.0005 0.0000 0.0000 0.0000 0.0000 0.8127 0.0245 0.0000 0.0000 0.0000 0.0000 -0.0252 ( 38.07%) 0.6170* C 2 s( 25.86%)p 2.86( 73.98%)d 0.01( 0.15%) 0.0000 -0.4886 0.1411 0.0008 0.0000 0.0000 0.0000 0.0000 -0.8552 -0.0922 0.0000 0.0000 0.0000 0.0000 -0.0393 4. (1.99984) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99985) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99513) LP ( 1) N 1 s( 66.59%)p 0.50( 33.40%)d 0.00( 0.01%) -0.0002 0.8156 0.0283 0.0002 0.0000 0.0000 0.0000 0.0000 0.5779 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0087 7. (1.99911) LP ( 1) C 2 s( 75.63%)p 0.32( 24.36%)d 0.00( 0.01%) -0.0001 0.8692 0.0301 0.0002 0.0000 0.0000 0.0000 0.0000 -0.4931 0.0189 0.0000 0.0000 0.0000 0.0000 -0.0104 8. (0.00100) RY*( 1) N 1 s( 39.36%)p 1.53( 60.15%)d 0.01( 0.48%) 0.0000 0.0241 0.6227 -0.0725 0.0000 0.0000 0.0000 0.0000 -0.0534 0.7738 0.0000 0.0000 0.0000 0.0000 0.0695 9. (0.00002) RY*( 2) N 1 s( 23.43%)p 0.77( 18.02%)d 2.50( 58.55%) 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( 41.24%)p 0.53( 22.03%)d 0.89( 36.73%) 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( 0.10%)d99.99( 99.90%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 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( 95.54%)p 0.00( 0.30%)d 0.04( 4.16%) 18. (0.00503) RY*( 1) C 2 s( 29.94%)p 2.34( 69.92%)d 0.00( 0.14%) 0.0000 0.0754 0.5409 -0.0338 0.0000 0.0000 0.0000 0.0000 0.1335 -0.8255 0.0000 0.0000 0.0000 0.0000 0.0375 19. (0.00001) RY*( 2) C 2 s( 0.93%)p 0.31( 0.29%)d99.99( 98.78%) 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. (0.00001) RY*( 5) C 2 s( 68.61%)p 0.46( 31.39%)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( 0.19%)d99.99( 99.81%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 99.02%)p 0.00( 0.06%)d 0.01( 0.92%) 28. (0.00000) BD*( 1) N 1 - C 2 ( 36.76%) 0.6063* N 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) ( 63.24%) -0.7952* C 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 29. (0.00000) BD*( 2) N 1 - C 2 ( 36.76%) 0.6063* N 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) ( 63.24%) -0.7952* C 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 30. (0.00000) BD*( 3) N 1 - C 2 ( 38.07%) 0.6170* N 1 s( 33.83%)p 1.95( 66.10%)d 0.00( 0.06%) ( 61.93%) -0.7870* C 2 s( 25.86%)p 2.86( 73.98%)d 0.01( 0.15%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 18. RY*( 1) C 2 2.74 14.74 0.180 5. CR ( 1) C 2 / 8. RY*( 1) N 1 1.04 11.20 0.097 6. LP ( 1) N 1 / 18. RY*( 1) C 2 4.76 1.13 0.065 7. LP ( 1) C 2 / 8. RY*( 1) N 1 1.21 1.53 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) N 1 - C 2 2.00000 0.01182 2. BD ( 2) N 1 - C 2 2.00000 0.01182 3. BD ( 3) N 1 - C 2 2.00000 -0.44548 4. CR ( 1) N 1 1.99984 -13.88819 18(v) 5. CR ( 1) C 2 1.99985 -9.83042 8(v) 6. LP ( 1) N 1 1.99513 -0.28164 18(v) 7. LP ( 1) C 2 1.99911 -0.15555 8(v) 8. RY*( 1) N 1 0.00100 1.37418 9. RY*( 2) N 1 0.00002 2.29835 10. RY*( 3) N 1 0.00000 1.03217 11. RY*( 4) N 1 0.00000 1.03217 12. RY*( 5) N 1 0.00000 1.61809 13. RY*( 6) N 1 0.00000 2.06170 14. RY*( 7) N 1 0.00000 2.22275 15. RY*( 8) N 1 0.00000 2.22275 16. RY*( 9) N 1 0.00000 2.06170 17. RY*( 10) N 1 0.00000 3.50344 18. RY*( 1) C 2 0.00503 0.84847 19. RY*( 2) C 2 0.00001 2.59155 20. RY*( 3) C 2 0.00000 0.85140 21. RY*( 4) C 2 0.00000 0.85140 22. RY*( 5) C 2 0.00001 0.91980 23. RY*( 6) C 2 0.00000 2.02750 24. RY*( 7) C 2 0.00000 2.20596 25. RY*( 8) C 2 0.00000 2.20596 26. RY*( 9) C 2 0.00000 2.02750 27. RY*( 10) C 2 0.00000 4.19056 28. BD*( 1) N 1 - C 2 0.00000 0.29866 29. BD*( 2) N 1 - C 2 0.00000 0.29866 30. BD*( 3) N 1 - C 2 0.00000 0.77528 ------------------------------- Total Lewis 13.99393 ( 99.9567%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00607 ( 0.0433%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.231672343 2 6 0.000000000 0.000000000 0.231672343 ------------------------------------------------------------------- Cartesian Forces: Max 0.231672343 RMS 0.133756089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231672343 RMS 0.231672343 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.45621 ITU= 0 Eigenvalues --- 0.45621 RFO step: Lambda=-9.70171462D-02 EMin= 4.56205418D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 -0.23167 0.00000 -0.30000 -0.30000 2.34562 Item Value Threshold Converged? Maximum Force 0.231672 0.000450 NO RMS Force 0.231672 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-4.897246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.566777 2 6 0 0.000000 0.000000 -0.674470 --------------------------------------------------------------------- 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 0.572883 2 6 0 0.000000 0.000000 -0.668364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.7599222 50.7599222 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 17.9057396891 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= 1.62D-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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.8187540391 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.100504847 2 6 0.000000000 0.000000000 0.100504847 ------------------------------------------------------------------- Cartesian Forces: Max 0.100504847 RMS 0.058026501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.100504847 RMS 0.100504847 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.40D-02 DEPred=-4.90D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.43722 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.43722 RFO step: Lambda= 0.00000000D+00 EMin= 4.37224984D-01 Quartic linear search produced a step of 0.37546. Iteration 1 RMS(Cart)= 0.07964702 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 2.34562 -0.10050 -0.11264 0.00000 -0.11264 2.23298 Item Value Threshold Converged? Maximum Force 0.100505 0.000450 NO RMS Force 0.100505 0.000300 NO Maximum Displacement 0.056319 0.001800 NO RMS Displacement 0.079647 0.001200 NO Predicted change in Energy=-8.547053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.536975 2 6 0 0.000000 0.000000 -0.644667 --------------------------------------------------------------------- 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 0.545373 2 6 0 0.000000 0.000000 -0.636268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.0100343 56.0100343 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 18.8089569164 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= 1.34D-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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.8245195990 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.005195945 2 6 0.000000000 0.000000000 -0.005195945 ------------------------------------------------------------------- Cartesian Forces: Max 0.005195945 RMS 0.002999880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005195945 RMS 0.005195945 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.77D-03 DEPred=-8.55D-03 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.4853D-01 3.3791D-01 Trust test= 6.75D-01 RLast= 1.13D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.93841 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.93841 RFO step: Lambda= 0.00000000D+00 EMin= 9.38412357D-01 Quartic linear search produced a step of -0.04103. Iteration 1 RMS(Cart)= 0.00326759 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 2.23298 0.00520 0.00462 0.00000 0.00462 2.23760 Item Value Threshold Converged? Maximum Force 0.005196 0.000450 NO RMS Force 0.005196 0.000300 NO Maximum Displacement 0.002311 0.001800 NO RMS Displacement 0.003268 0.001200 NO Predicted change in Energy=-1.399127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.538197 2 6 0 0.000000 0.000000 -0.645890 --------------------------------------------------------------------- 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 0.546502 2 6 0 0.000000 0.000000 -0.637585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7789301 55.7789301 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 18.7701127897 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -92.8245315333 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0072 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000016934 2 6 0.000000000 0.000000000 0.000016934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016934 RMS 0.000009777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016934 RMS 0.000016934 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.19D-05 DEPred=-1.40D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-03 DXNew= 8.4853D-01 1.3863D-02 Trust test= 8.53D-01 RLast= 4.62D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.12807 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.12807 RFO step: Lambda= 0.00000000D+00 EMin= 1.12806619D+00 Quartic linear search produced a step of -0.00327. Iteration 1 RMS(Cart)= 0.00001070 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 2.23760 -0.00002 -0.00002 0.00000 -0.00002 2.23758 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.270956D-10 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 0.538197 2 6 0 0.000000 0.000000 -0.645890 --------------------------------------------------------------------- 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 0.546502 2 6 0 0.000000 0.000000 -0.637585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7789301 55.7789301 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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. 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0.00000 19 2PY 0.00000 0.00000 0.00000 0.04229 0.00000 20 2PZ -0.00489 0.06195 0.00000 0.00000 0.12764 21 3S 0.00201 -0.03598 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 0.72531 7 3PX 0.00000 0.20869 8 3PY 0.00000 0.00000 0.20869 9 3PZ 0.00000 0.00000 0.00000 0.23538 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 -0.00609 0.00001 17 2S -0.02275 0.00000 0.00000 0.05959 -0.00086 18 2PX 0.00000 0.06726 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06726 0.00000 0.00000 20 2PZ 0.01763 0.00000 0.00000 0.03713 -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 -0.00219 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 0.33610 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 0.99421 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: 1 1 1 N 1S 1.99268 2 2S 0.82229 3 2PX 0.67574 4 2PY 0.67574 5 2PZ 0.95242 6 3S 0.99976 7 3PX 0.52583 8 3PY 0.52583 9 3PZ 0.44820 10 4XX -0.01948 11 4YY -0.01948 12 4ZZ -0.01412 13 4XY 0.00000 14 4XZ 0.00931 15 4YZ 0.00931 16 2 C 1S 1.99259 17 2S 0.73395 18 2PX 0.44373 19 2PY 0.44373 20 2PZ 0.83899 21 3S 1.06357 22 3PX 0.33208 23 3PY 0.33208 24 3PZ 0.26954 25 4XX -0.02431 26 4YY -0.02431 27 4ZZ -0.01229 28 4XY 0.00000 29 4XZ 0.01330 30 4YZ 0.01330 Condensed to atoms (all electrons): 1 2 1 N 6.816345 0.767701 2 C 0.767701 5.648254 Mulliken charges: 1 1 N -0.584046 2 C -0.415954 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.584046 2 C -0.415954 Electronic spatial extent (au): = 48.4589 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= 5.0371 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= -51.1795 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2345 XXZZ= -9.7395 YYZZ= -9.7395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877011278968D+01 E-N=-2.589636167882D+02 KE= 9.215880222743D+01 Symmetry A1 KE= 8.682213538126D+01 Symmetry A2 KE= 1.100672506162D-50 Symmetry B1 KE= 2.668333423088D+00 Symmetry B2 KE= 2.668333423088D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003929 21.962455 2 O -9.867198 15.880004 3 O -0.561951 2.211895 4 O -0.106258 1.902152 5 O -0.016956 1.334167 6 O -0.016956 1.334167 7 O 0.018568 1.454561 8 V 0.354350 1.420213 9 V 0.354350 1.420213 10 V 0.592058 1.093427 11 V 0.846014 2.098122 12 V 0.846014 2.098122 13 V 0.885154 2.094036 14 V 0.940320 1.728010 15 V 1.063796 2.829020 16 V 1.063796 2.829020 17 V 1.132543 3.342076 18 V 1.538817 2.688746 19 V 1.863066 2.609554 20 V 1.863066 2.609554 21 V 1.884343 2.836291 22 V 1.884343 2.836291 23 V 2.280109 3.049898 24 V 2.280109 3.049898 25 V 2.668305 3.914468 26 V 2.897180 3.820296 27 V 2.897180 3.820296 28 V 3.183947 5.432459 29 V 3.947575 9.571549 30 V 4.299074 9.748777 Total kinetic energy from orbitals= 9.215880222743D+01 ******************************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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 -13.76719 2 N 1 S Val( 2S) 1.61205 -0.31599 3 N 1 S Ryd( 3S) 0.01121 1.54602 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 1.25397 0.13740 6 N 1 px Ryd( 3p) 0.00001 1.04352 7 N 1 py Val( 2p) 1.25397 0.13740 8 N 1 py Ryd( 3p) 0.00001 1.04352 9 N 1 pz Val( 2p) 1.60336 0.08565 10 N 1 pz Ryd( 3p) 0.00406 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00384 2.13254 13 N 1 dyz Ryd( 3d) 0.00384 2.13254 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00838 2.76368 16 C 2 S Cor( 1S) 1.99967 -9.70179 17 C 2 S Val( 2S) 1.56826 -0.05628 18 C 2 S Ryd( 3S) 0.02884 1.02283 19 C 2 S Ryd( 4S) 0.00003 4.22238 20 C 2 px Val( 2p) 0.74076 0.24318 21 C 2 px Ryd( 3p) 0.00013 0.85084 22 C 2 py Val( 2p) 0.74076 0.24318 23 C 2 py Ryd( 3p) 0.00013 0.85084 24 C 2 pz Val( 2p) 1.14629 0.34161 25 C 2 pz Ryd( 3p) 0.01717 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00129 2.62124 28 C 2 dyz Ryd( 3d) 0.00129 2.62124 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00098 2.91679 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75441 1.99970 5.72334 0.03136 7.75441 C 2 -0.24559 1.99967 4.19606 0.04987 6.24559 ======================================================================= * Total * -1.00000 3.99937 9.91941 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91941 ( 99.1941% 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) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98265 0.01735 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99937 ( 99.984% of 4) Valence Lewis 9.98328 ( 99.833% of 10) ================== ============================ Total Lewis 13.98265 ( 99.876% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01735 ( 0.124% of 14) ================== ============================ Total non-Lewis 0.01735 ( 0.124% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) 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. (2.00000) 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. (2.00000) 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. (1.99970) 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. (1.99967) 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. (1.98713) 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. (1.99615) 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. (0.00406) 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. (0.00006) RY*( 2) N 1 s( 49.48%)p 0.86( 42.62%)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. (0.01316) 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. (0.00006) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00001) RY*( 3) C 2 s( 7.82%)p 0.49( 3.79%)d11.31( 88.39%) 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( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 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. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 1.09 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 5.44 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 2.39 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.60 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 11.97 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 4.89 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 2.00000 -0.70382 18(g) 2. BD ( 2) N 1 - C 2 2.00000 -0.01696 3. BD ( 3) N 1 - C 2 2.00000 -0.01696 4. CR ( 1) N 1 1.99970 -13.76822 18(v) 5. CR ( 1) C 2 1.99967 -9.70217 8(v) 6. LP ( 1) N 1 1.98713 -0.21568 18(v),12(g) 7. LP ( 1) C 2 1.99615 -0.11375 8(v) 8. RY*( 1) N 1 0.00406 1.46338 9. RY*( 2) N 1 0.00006 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 3.55672 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13210 15. RY*( 8) N 1 0.00000 2.13210 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.01316 0.91597 19. RY*( 2) C 2 0.00006 1.22579 20. RY*( 3) C 2 0.00001 2.63964 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16436 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61702 25. RY*( 8) C 2 0.00000 2.61702 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00000 0.85339 28. BD*( 1) N 1 - C 2 0.00000 1.18793 29. BD*( 2) N 1 - C 2 0.00000 0.39934 30. BD*( 3) N 1 - C 2 0.00000 0.39934 ------------------------------- Total Lewis 13.98265 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01735 ( 0.1239%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RB3LYP|6-31G(d,p)|C1N1(1-)|SR2815| 26-Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||CN- Optimisation||-1,1|N,0.,0.,0.538197 2493|C,0.,0.,-0.6458895493||Version=EM64W-G09RevD.01|State=1-SG|HF=-92 .8245315|RMSD=4.978e-009|RMSF=9.777e-006|Dipole=0.,0.,0.2059957|Quadru pole=1.2001453,1.2001453,-2.4002906,0.,0.,0.|PG=C*V [C*(C1N1)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 14:23:31 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_cn-_optf_pop.chk" ---------------- CN- Optimisation ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5381972493 C,0,0.,0.,-0.6458895493 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 0.538197 2 6 0 0.000000 0.000000 -0.645890 --------------------------------------------------------------------- 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 0.546502 2 6 0 0.000000 0.000000 -0.637585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7789301 55.7789301 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 18.7701127897 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Molecular Modelling II\1styearlab\sr2815_cn-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Keep R1 ints in memory in symmetry-blocked form, NReq=994323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -92.8245315333 A.U. after 1 cycles NFock= 1 Conv=0.55D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970387. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 2.30D+01 3.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 1.36D+01 1.99D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 8.87D-02 1.14D-01. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 1.12D-03 2.08D-02. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.25D-06 3.98D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.12D-09 1.55D-05. 2 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D-12 4.45D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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: 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 1.13254 Alpha virt. eigenvalues -- 1.53882 1.86307 1.86307 1.88434 1.88434 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66830 2.89718 2.89718 Alpha virt. eigenvalues -- 3.18395 3.94757 4.29907 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 0.35044 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 0.23675 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 -0.13966 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 -0.00527 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 3.34780 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 -1.60914 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 -3.24005 22 3PX 0.22829 0.00000 0.00000 0.73656 0.00000 23 3PY 0.00000 0.00000 0.73656 0.00000 0.00000 24 3PZ 0.00000 -0.21628 0.00000 0.00000 -2.58733 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 -0.01811 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 -0.35651 -0.34914 0.00000 6 3S 0.00000 0.00000 -0.36742 -0.42829 0.00000 7 3PX 0.00000 0.09626 0.00000 0.00000 0.00000 8 3PY 0.09626 0.00000 0.00000 0.00000 1.30771 9 3PZ 0.00000 0.00000 1.05795 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 -0.66574 1.24442 0.00000 18 2PX 0.00000 -1.01602 0.00000 0.00000 0.00000 19 2PY -1.01602 0.00000 0.00000 0.00000 0.33266 20 2PZ 0.00000 0.00000 0.74456 0.13387 0.00000 21 3S 0.00000 0.00000 1.69535 -0.48024 0.00000 22 3PX 0.00000 1.04032 0.00000 0.00000 0.00000 23 3PY 1.04032 0.00000 0.00000 0.00000 -0.76085 24 3PZ 0.00000 0.00000 -0.26477 0.08385 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 -0.03829 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 1.13254 1.53882 1.86307 1.86307 1 1 N 1S 0.00000 -0.07226 -0.05665 0.00000 0.00000 2 2S 0.00000 -0.37800 -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 -0.72827 0.34984 0.00000 0.00000 6 3S 0.00000 1.65656 6.12110 0.00000 0.00000 7 3PX 1.30771 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.26530 -2.37762 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 -0.36040 -0.20363 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 0.46479 0.00000 0.00000 18 2PX 0.33266 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 0.14653 0.00000 0.00000 21 3S 0.00000 -0.78427 -4.56662 0.00000 0.00000 22 3PX -0.76085 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.13830 -2.47443 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 -0.19612 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 -- 1.88434 1.88434 2.28011 2.28011 2.66830 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06158 2 2S 0.00000 0.00000 0.00000 0.00000 -0.66009 3 2PX 0.00000 -0.20789 0.00000 0.00000 0.00000 4 2PY -0.20789 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50860 6 3S 0.00000 0.00000 0.00000 0.00000 1.15987 7 3PX 0.00000 0.01213 0.00000 0.00000 0.00000 8 3PY 0.01213 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.84952 10 4XX 0.00000 0.00000 0.00000 0.66609 -0.45473 11 4YY 0.00000 0.00000 0.00000 -0.66609 -0.45473 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.45362 13 4XY 0.00000 0.00000 0.76913 0.00000 0.00000 14 4XZ 0.00000 -0.59826 0.00000 0.00000 0.00000 15 4YZ -0.59826 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10740 17 2S 0.00000 0.00000 0.00000 0.00000 -0.14525 18 2PX 0.00000 -0.25322 0.00000 0.00000 0.00000 19 2PY -0.25322 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15892 21 3S 0.00000 0.00000 0.00000 0.00000 -0.31579 22 3PX 0.00000 0.09245 0.00000 0.00000 0.00000 23 3PY 0.09245 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04698 25 4XX 0.00000 0.00000 0.00000 -0.65062 -0.60860 26 4YY 0.00000 0.00000 0.00000 0.65062 -0.60860 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.74672 28 4XY 0.00000 0.00000 -0.75127 0.00000 0.00000 29 4XZ 0.00000 0.61077 0.00000 0.00000 0.00000 30 4YZ 0.61077 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.89718 2.89718 3.18395 3.94757 4.29907 1 1 N 1S 0.00000 0.00000 -0.04506 -0.46706 0.09454 2 2S 0.00000 0.00000 0.00661 1.08207 0.11896 3 2PX -0.14381 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.14381 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.84932 0.22316 -0.42128 6 3S 0.00000 0.00000 2.81492 3.94032 -0.89145 7 3PX -0.41194 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41194 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.53420 -1.01921 0.11952 10 4XX 0.00000 0.00000 -0.59417 -1.48112 0.24412 11 4YY 0.00000 0.00000 -0.59417 -1.48112 0.24412 12 4ZZ 0.00000 0.00000 1.43538 -1.52663 0.46829 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.02924 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.02924 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.02814 -0.04250 -0.44193 17 2S 0.00000 0.00000 -1.06759 0.71214 3.05894 18 2PX 0.27066 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.27066 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.30997 0.26792 -0.34775 21 3S 0.00000 0.00000 -2.02328 -2.00559 1.13238 22 3PX 0.30371 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.30371 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.05504 -1.09051 0.23269 25 4XX 0.00000 0.00000 0.46703 -0.20299 -1.66276 26 4YY 0.00000 0.00000 0.46703 -0.20299 -1.66276 27 4ZZ 0.00000 0.00000 -1.08274 -0.16101 -2.09379 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.02175 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.02175 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07378 2 2S -0.13761 0.41787 3 2PX 0.00000 0.00000 0.42681 4 2PY 0.00000 0.00000 0.00000 0.42681 5 2PZ -0.03286 0.04233 0.00000 0.00000 0.59604 6 3S -0.24392 0.50310 0.00000 0.00000 0.31375 7 3PX 0.00000 0.00000 0.29845 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.29845 0.00000 9 3PZ -0.05197 0.09008 0.00000 0.00000 0.36466 10 4XX -0.01026 -0.01276 0.00000 0.00000 0.00178 11 4YY -0.01026 -0.01276 0.00000 0.00000 0.00178 12 4ZZ -0.00619 -0.01671 0.00000 0.00000 -0.04752 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02487 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02487 0.00000 16 2 C 1S 0.01421 -0.02594 0.00000 0.00000 0.09363 17 2S -0.02512 0.04436 0.00000 0.00000 -0.21546 18 2PX 0.00000 0.00000 0.31949 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.31949 0.00000 20 2PZ -0.08129 0.18513 0.00000 0.00000 -0.37615 21 3S 0.03133 -0.10144 0.00000 0.00000 0.13123 22 3PX 0.00000 0.00000 0.21092 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21092 0.00000 24 3PZ -0.02057 0.04967 0.00000 0.00000 -0.08923 25 4XX 0.00515 -0.00993 0.00000 0.00000 0.01222 26 4YY 0.00515 -0.00993 0.00000 0.00000 0.01222 27 4ZZ -0.01478 0.02828 0.00000 0.00000 -0.00974 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02804 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02804 0.00000 6 7 8 9 10 6 3S 0.72531 7 3PX 0.00000 0.20869 8 3PY 0.00000 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0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01960 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00055 12 4ZZ 0.00027 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 0.00285 -0.01198 0.00000 0.00000 0.00000 17 2S -0.00579 0.02232 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01861 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01861 20 2PZ -0.00493 0.01817 0.00000 0.00000 0.00000 21 3S -0.00285 0.00683 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01229 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01229 24 3PZ 0.00013 0.00108 0.00000 0.00000 0.00000 25 4XX 0.00048 -0.00088 0.00000 0.00000 0.00000 26 4YY 0.00048 -0.00088 0.00000 0.00000 0.00000 27 4ZZ -0.00058 -0.00073 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00163 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00163 16 17 18 19 20 16 2 C 1S 2.07378 17 2S -0.08762 0.33513 18 2PX 0.00000 0.00000 0.23915 19 2PY 0.00000 0.00000 0.00000 0.23915 20 2PZ 0.03773 -0.01467 0.00000 0.00000 0.48144 21 3S -0.26499 0.41377 0.00000 0.00000 -0.49530 22 3PX 0.00000 0.00000 0.15788 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15788 0.00000 24 3PZ 0.06955 -0.10870 0.00000 0.00000 0.19606 25 4XX -0.01247 -0.01560 0.00000 0.00000 -0.00690 26 4YY -0.01247 -0.01560 0.00000 0.00000 -0.00690 27 4ZZ -0.00811 -0.01495 0.00000 0.00000 0.03726 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02099 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02099 0.00000 21 22 23 24 25 21 3S 0.99421 22 3PX 0.00000 0.10423 23 3PY 0.00000 0.00000 0.10423 24 3PZ -0.32657 0.00000 0.00000 0.11204 25 4XX -0.01120 0.00000 0.00000 0.00198 0.00105 26 4YY -0.01120 0.00000 0.00000 0.00198 0.00105 27 4ZZ -0.05260 0.00000 0.00000 0.01875 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01385 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01385 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00105 27 4ZZ -0.00001 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 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 0.39016 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 0.06195 0.00000 0.00000 0.12764 21 3S 0.00201 -0.03598 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 0.72531 7 3PX 0.00000 0.20869 8 3PY 0.00000 0.00000 0.20869 9 3PZ 0.00000 0.00000 0.00000 0.23538 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 -0.00609 0.00001 17 2S -0.02275 0.00000 0.00000 0.05959 -0.00086 18 2PX 0.00000 0.06726 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06726 0.00000 0.00000 20 2PZ 0.01763 0.00000 0.00000 0.03713 -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 -0.00219 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 0.33610 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 0.99421 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: 1 1 1 N 1S 1.99268 2 2S 0.82229 3 2PX 0.67574 4 2PY 0.67574 5 2PZ 0.95242 6 3S 0.99976 7 3PX 0.52583 8 3PY 0.52583 9 3PZ 0.44820 10 4XX -0.01948 11 4YY -0.01948 12 4ZZ -0.01412 13 4XY 0.00000 14 4XZ 0.00931 15 4YZ 0.00931 16 2 C 1S 1.99259 17 2S 0.73395 18 2PX 0.44373 19 2PY 0.44373 20 2PZ 0.83899 21 3S 1.06357 22 3PX 0.33208 23 3PY 0.33208 24 3PZ 0.26954 25 4XX -0.02431 26 4YY -0.02431 27 4ZZ -0.01229 28 4XY 0.00000 29 4XZ 0.01330 30 4YZ 0.01330 Condensed to atoms (all electrons): 1 2 1 N 6.816345 0.767701 2 C 0.767701 5.648254 Mulliken charges: 1 1 N -0.584046 2 C -0.415954 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.584046 2 C -0.415954 APT charges: 1 1 N -0.552666 2 C -0.447334 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.552666 2 C -0.447334 Electronic spatial extent (au): = 48.4589 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= 5.0371 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= -51.1795 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2345 XXZZ= -9.7395 YYZZ= -9.7395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877011278968D+01 E-N=-2.589636168940D+02 KE= 9.215880227309D+01 Symmetry A1 KE= 8.682213539662D+01 Symmetry A2 KE= 2.433937101133D-51 Symmetry B1 KE= 2.668333438234D+00 Symmetry B2 KE= 2.668333438234D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003929 21.962455 2 O -9.867198 15.880004 3 O -0.561951 2.211895 4 O -0.106258 1.902152 5 O -0.016956 1.334167 6 O -0.016956 1.334167 7 O 0.018568 1.454561 8 V 0.354350 1.420213 9 V 0.354350 1.420213 10 V 0.592058 1.093427 11 V 0.846014 2.098122 12 V 0.846014 2.098122 13 V 0.885154 2.094036 14 V 0.940320 1.728010 15 V 1.063796 2.829020 16 V 1.063796 2.829020 17 V 1.132543 3.342076 18 V 1.538817 2.688746 19 V 1.863066 2.609554 20 V 1.863066 2.609554 21 V 1.884343 2.836291 22 V 1.884343 2.836291 23 V 2.280109 3.049898 24 V 2.280109 3.049898 25 V 2.668305 3.914468 26 V 2.897180 3.820296 27 V 2.897180 3.820296 28 V 3.183947 5.432459 29 V 3.947575 9.571549 30 V 4.299074 9.748777 Total kinetic energy from orbitals= 9.215880227309D+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 38.375 ******************************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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 -13.76719 2 N 1 S Val( 2S) 1.61205 -0.31599 3 N 1 S Ryd( 3S) 0.01121 1.54602 4 N 1 S Ryd( 4S) 0.00000 3.65855 5 N 1 px Val( 2p) 1.25397 0.13740 6 N 1 px Ryd( 3p) 0.00001 1.04352 7 N 1 py Val( 2p) 1.25397 0.13740 8 N 1 py Ryd( 3p) 0.00001 1.04352 9 N 1 pz Val( 2p) 1.60336 0.08565 10 N 1 pz Ryd( 3p) 0.00406 1.08843 11 N 1 dxy Ryd( 3d) 0.00000 2.04901 12 N 1 dxz Ryd( 3d) 0.00384 2.13254 13 N 1 dyz Ryd( 3d) 0.00384 2.13254 14 N 1 dx2y2 Ryd( 3d) 0.00000 2.04901 15 N 1 dz2 Ryd( 3d) 0.00838 2.76368 16 C 2 S Cor( 1S) 1.99967 -9.70179 17 C 2 S Val( 2S) 1.56826 -0.05628 18 C 2 S Ryd( 3S) 0.02884 1.02283 19 C 2 S Ryd( 4S) 0.00003 4.22238 20 C 2 px Val( 2p) 0.74076 0.24318 21 C 2 px Ryd( 3p) 0.00013 0.85084 22 C 2 py Val( 2p) 0.74076 0.24318 23 C 2 py Ryd( 3p) 0.00013 0.85084 24 C 2 pz Val( 2p) 1.14629 0.34161 25 C 2 pz Ryd( 3p) 0.01717 0.86234 26 C 2 dxy Ryd( 3d) 0.00000 2.09416 27 C 2 dxz Ryd( 3d) 0.00129 2.62124 28 C 2 dyz Ryd( 3d) 0.00129 2.62124 29 C 2 dx2y2 Ryd( 3d) 0.00000 2.09416 30 C 2 dz2 Ryd( 3d) 0.00098 2.91679 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.75441 1.99970 5.72334 0.03136 7.75441 C 2 -0.24559 1.99967 4.19606 0.04987 6.24559 ======================================================================= * Total * -1.00000 3.99937 9.91941 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91941 ( 99.1941% 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) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98265 0.01735 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99937 ( 99.984% of 4) Valence Lewis 9.98328 ( 99.833% of 10) ================== ============================ Total Lewis 13.98265 ( 99.876% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01735 ( 0.124% of 14) ================== ============================ Total non-Lewis 0.01735 ( 0.124% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) 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. (2.00000) 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. (2.00000) 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. (1.99970) 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. (1.99967) 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. (1.98713) 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. (1.99615) 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. (0.00406) 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. (0.00006) RY*( 2) N 1 s( 49.48%)p 0.86( 42.62%)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. (0.01316) 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. (0.00006) RY*( 2) C 2 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 20. (0.00001) RY*( 3) C 2 s( 7.82%)p 0.49( 3.79%)d11.31( 88.39%) 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( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 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. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 18. RY*( 1) C 2 1.09 1.62 0.038 4. CR ( 1) N 1 / 18. RY*( 1) C 2 5.44 14.68 0.253 5. CR ( 1) C 2 / 8. RY*( 1) N 1 2.39 11.17 0.146 6. LP ( 1) N 1 / 12. RY*( 5) N 1 0.60 3.77 0.043 6. LP ( 1) N 1 / 18. RY*( 1) C 2 11.97 1.13 0.104 7. LP ( 1) C 2 / 8. RY*( 1) N 1 4.89 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 2.00000 -0.70382 18(g) 2. BD ( 2) N 1 - C 2 2.00000 -0.01696 3. BD ( 3) N 1 - C 2 2.00000 -0.01696 4. CR ( 1) N 1 1.99970 -13.76822 18(v) 5. CR ( 1) C 2 1.99967 -9.70217 8(v) 6. LP ( 1) N 1 1.98713 -0.21568 18(v),12(g) 7. LP ( 1) C 2 1.99615 -0.11375 8(v) 8. RY*( 1) N 1 0.00406 1.46338 9. RY*( 2) N 1 0.00006 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 3.55672 13. RY*( 6) N 1 0.00000 2.04901 14. RY*( 7) N 1 0.00000 2.13210 15. RY*( 8) N 1 0.00000 2.13210 16. RY*( 9) N 1 0.00000 2.04901 17. RY*( 10) N 1 0.00000 2.62840 18. RY*( 1) C 2 0.01316 0.91597 19. RY*( 2) C 2 0.00006 1.22579 20. RY*( 3) C 2 0.00001 2.63964 21. RY*( 4) C 2 0.00000 0.85339 22. RY*( 5) C 2 0.00000 4.16436 23. RY*( 6) C 2 0.00000 2.09416 24. RY*( 7) C 2 0.00000 2.61702 25. RY*( 8) C 2 0.00000 2.61702 26. RY*( 9) C 2 0.00000 2.09416 27. RY*( 10) C 2 0.00000 0.85339 28. BD*( 1) N 1 - C 2 0.00000 1.18793 29. BD*( 2) N 1 - C 2 0.00000 0.39934 30. BD*( 3) N 1 - C 2 0.00000 0.39934 ------------------------------- Total Lewis 13.98265 ( 99.8761%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01735 ( 0.1239%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0012 -0.0012 4.6048 4.6048 2139.1743 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0455888 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 -- 2139.1743 Red. masses -- 12.8481 Frc consts -- 34.6404 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 32.35525 32.35525 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) 2.67696 Rotational constant (GHZ): 55.778930 Zero-point vibrational energy 12795.1 (Joules/Mol) 3.05810 (Kcal/Mol) Vibrational temperatures: 3077.79 (Kelvin) Zero-point correction= 0.004873 (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 47.057 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 0.332810D+07 6.522196 15.017912 Total V=0 0.580496D+09 8.763799 20.179393 Vib (Bot) 0.573339D-02 -2.241588 -5.161448 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 0.111376D+03 2.046792 4.712914 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000016928 2 6 0.000000000 0.000000000 0.000016928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016928 RMS 0.000009773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016928 RMS 0.000016928 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 1.11909 ITU= 0 Eigenvalues --- 1.11909 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001070 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 2.23760 -0.00002 0.00000 -0.00002 -0.00002 2.23758 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.280318D-10 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-CHWS-118|Freq|RB3LYP|6-31G(d,p)|C1N1(1-)|SR2815| 26-Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||CN- Optimisation||-1,1|N,0.,0.,0.5381972493|C,0.,0.,- 0.6458895493||Version=EM64W-G09RevD.01|State=1-SG|HF=-92.8245315|RMSD= 5.546e-010|RMSF=9.773e-006|ZeroPoint=0.0048734|Thermal=0.0072342|Dipol e=0.,0.,0.2059956|DipoleDeriv=-0.4463991,0.,0.,0.,-0.4463991,0.,0.,0., -0.7652013,-0.5536009,0.,0.,0.,-0.5536009,0.,0.,0.,-0.2347987|Polar=9. 5539327,0.,9.5539327,0.,0.,19.9047512|PG=C*V [C*(C1N1)]|NImag=0||0.000 00519,0.,0.00000519,0.,0.,1.11908667,-0.00000519,0.,0.,0.00000519,0.,- 0.00000519,0.,0.,0.00000519,0.,0.,-1.11908667,0.,0.,1.11908667||0.,0., 0.00001693,0.,0.,-0.00001693|||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 14:23:39 2016.