Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6596. 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 14-Mar-2019 ****************************************** %chk=C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\C omputational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_cn-_optf _pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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 C 0. 0. -0.6174 N 0. 0. 0.5292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1466 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.617400 2 7 0 0.000000 0.000000 0.529200 --------------------------------------------------------------------- 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 6 0 0.000000 0.000000 -0.617400 2 7 0 0.000000 0.000000 0.529200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.4858105 59.4858105 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 19.3837805344 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.19D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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 of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.8214834120 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0053 ********************************************************************** 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 -- -13.99487 -9.85464 -0.57401 -0.09870 -0.02312 Alpha occ. eigenvalues -- -0.02312 0.02078 Alpha virt. eigenvalues -- 0.36875 0.36875 0.59288 0.84418 0.84418 Alpha virt. eigenvalues -- 0.88267 0.94351 1.07017 1.07017 1.18498 Alpha virt. eigenvalues -- 1.57142 1.85329 1.85329 1.91399 1.91399 Alpha virt. eigenvalues -- 2.30353 2.30353 2.72265 2.93947 2.93947 Alpha virt. eigenvalues -- 3.25586 3.97792 4.30912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -13.99487 -9.85464 -0.57401 -0.09870 -0.02312 1 1 C 1S 0.00012 0.99253 -0.14444 0.14951 0.00000 2 2S 0.00014 0.04874 0.26149 -0.27576 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.34928 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00057 0.00252 0.22228 0.03143 0.00000 6 3S -0.00183 -0.00435 0.11834 -0.33088 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.22088 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00095 -0.00028 -0.00336 0.10111 0.00000 10 4XX 0.00011 -0.01045 -0.01931 0.00741 0.00000 11 4YY 0.00011 -0.01045 -0.01931 0.00741 0.00000 12 4ZZ -0.00090 -0.00874 0.01846 0.02698 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03142 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.99273 -0.00081 -0.18860 -0.12675 0.00000 17 2S 0.03475 -0.00039 0.37345 0.25412 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.46320 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00156 0.00051 -0.19170 0.37649 0.00000 21 3S 0.00508 -0.00002 0.33804 0.46315 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.31653 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00071 0.00131 -0.03587 0.25233 0.00000 25 4XX -0.00835 -0.00022 -0.01446 -0.00255 0.00000 26 4YY -0.00835 -0.00022 -0.01446 -0.00255 0.00000 27 4ZZ -0.00734 -0.00064 0.00802 -0.04281 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02770 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.02312 0.02078 0.36875 0.36875 0.59288 1 1 C 1S 0.00000 -0.09547 0.00000 0.00000 0.05201 2 2S 0.00000 0.12416 0.00000 0.00000 0.07576 3 2PX 0.00000 0.00000 0.00000 0.40698 0.00000 4 2PY 0.34928 0.00000 0.40698 0.00000 0.00000 5 2PZ 0.00000 -0.44088 0.00000 0.00000 0.00736 6 3S 0.00000 0.62094 0.00000 0.00000 -3.49313 7 3PX 0.00000 0.00000 0.00000 0.77193 0.00000 8 3PY 0.22088 0.00000 0.77193 0.00000 0.00000 9 3PZ 0.00000 -0.21257 0.00000 0.00000 -2.68374 10 4XX 0.00000 -0.00065 0.00000 0.00000 0.01433 11 4YY 0.00000 -0.00065 0.00000 0.00000 0.01433 12 4ZZ 0.00000 -0.03176 0.00000 0.00000 -0.01351 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01353 0.00000 15 4YZ 0.03142 0.00000 -0.01353 0.00000 0.00000 16 2 N 1S 0.00000 -0.00556 0.00000 0.00000 -0.11565 17 2S 0.00000 -0.01134 0.00000 0.00000 0.16304 18 2PX 0.00000 0.00000 0.00000 -0.40800 0.00000 19 2PY 0.46320 0.00000 -0.40800 0.00000 0.00000 20 2PZ 0.00000 0.35551 0.00000 0.00000 -0.04961 21 3S 0.00000 0.12373 0.00000 0.00000 3.62659 22 3PX 0.00000 0.00000 0.00000 -0.64525 0.00000 23 3PY 0.31653 0.00000 -0.64525 0.00000 0.00000 24 3PZ 0.00000 0.23826 0.00000 0.00000 -1.63637 25 4XX 0.00000 -0.00022 0.00000 0.00000 -0.03879 26 4YY 0.00000 -0.00022 0.00000 0.00000 -0.03879 27 4ZZ 0.00000 -0.02150 0.00000 0.00000 0.05366 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00759 0.00000 30 4YZ -0.02770 0.00000 -0.00759 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.84418 0.84418 0.88267 0.94351 1.07017 1 1 C 1S 0.00000 0.00000 0.04837 -0.01341 0.00000 2 2S 0.00000 0.00000 -0.54881 1.29278 0.00000 3 2PX 0.00000 -1.00313 0.00000 0.00000 0.00000 4 2PY -1.00313 0.00000 0.00000 0.00000 0.36577 5 2PZ 0.00000 0.00000 0.73891 0.02576 0.00000 6 3S 0.00000 0.00000 1.76933 -0.50996 0.00000 7 3PX 0.00000 1.01410 0.00000 0.00000 0.00000 8 3PY 1.01410 0.00000 0.00000 0.00000 -0.80886 9 3PZ 0.00000 0.00000 -0.21362 0.16958 0.00000 10 4XX 0.00000 0.00000 -0.07627 0.07599 0.00000 11 4YY 0.00000 0.00000 -0.07627 0.07599 0.00000 12 4ZZ 0.00000 0.00000 -0.02644 0.16291 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03818 0.00000 0.00000 0.00000 15 4YZ -0.03818 0.00000 0.00000 0.00000 -0.08006 16 2 N 1S 0.00000 0.00000 0.04333 0.03890 0.00000 17 2S 0.00000 0.00000 -0.26051 -0.01528 0.00000 18 2PX 0.00000 -0.23088 0.00000 0.00000 0.00000 19 2PY -0.23088 0.00000 0.00000 0.00000 -0.96275 20 2PZ 0.00000 0.00000 -0.39778 -0.33808 0.00000 21 3S 0.00000 0.00000 -0.55225 -0.47006 0.00000 22 3PX 0.00000 0.13477 0.00000 0.00000 0.00000 23 3PY 0.13477 0.00000 0.00000 0.00000 1.32385 24 3PZ 0.00000 0.00000 1.21542 1.19648 0.00000 25 4XX 0.00000 0.00000 -0.05995 -0.02941 0.00000 26 4YY 0.00000 0.00000 -0.05995 -0.02941 0.00000 27 4ZZ 0.00000 0.00000 -0.07008 0.01116 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08550 0.00000 0.00000 0.00000 30 4YZ 0.08550 0.00000 0.00000 0.00000 -0.00450 16 17 18 19 20 V V V V V Eigenvalues -- 1.07017 1.18498 1.57142 1.85329 1.85329 1 1 C 1S 0.00000 0.06470 -0.04784 0.00000 0.00000 2 2S 0.00000 -0.37094 0.41567 0.00000 0.00000 3 2PX 0.36577 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.76730 0.18554 0.00000 0.00000 6 3S 0.00000 -1.22523 -4.78439 0.00000 0.00000 7 3PX -0.80886 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.38265 -2.56325 0.00000 0.00000 10 4XX 0.00000 -0.09407 0.14309 0.00000 0.57558 11 4YY 0.00000 -0.09407 0.14309 0.00000 -0.57558 12 4ZZ 0.00000 0.21327 -0.23285 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.66462 0.00000 14 4XZ -0.08006 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.08305 -0.05184 0.00000 0.00000 17 2S 0.00000 -0.45659 -1.71751 0.00000 0.00000 18 2PX -0.96275 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.68398 0.34532 0.00000 0.00000 21 3S 0.00000 2.21994 6.37813 0.00000 0.00000 22 3PX 1.32385 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.54463 -2.40499 0.00000 0.00000 25 4XX 0.00000 -0.04797 -0.25287 0.00000 0.56503 26 4YY 0.00000 -0.04797 -0.25287 0.00000 -0.56503 27 4ZZ 0.00000 -0.39179 -0.16144 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65244 0.00000 29 4XZ -0.00450 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 -- 1.91399 1.91399 2.30353 2.30353 2.72265 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.12656 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16412 3 2PX -0.27007 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.27007 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16671 6 3S 0.00000 0.00000 0.00000 0.00000 -0.57858 7 3PX 0.09972 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.09972 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07546 10 4XX 0.00000 0.00000 0.00000 -0.66081 -0.61544 11 4YY 0.00000 0.00000 0.00000 0.66081 -0.61544 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.72234 13 4XY 0.00000 0.00000 -0.76303 0.00000 0.00000 14 4XZ 0.60872 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.60872 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.07575 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75247 18 2PX -0.22695 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.22695 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.49772 21 3S 0.00000 0.00000 0.00000 0.00000 1.52646 22 3PX 0.02421 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.02421 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.02434 25 4XX 0.00000 0.00000 0.00000 0.66985 -0.48618 26 4YY 0.00000 0.00000 0.00000 -0.66985 -0.48618 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.51406 28 4XY 0.00000 0.00000 0.77347 0.00000 0.00000 29 4XZ -0.59726 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59726 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.93947 2.93947 3.25586 3.97792 4.30912 1 1 C 1S 0.00000 0.00000 -0.04923 -0.03874 -0.44257 2 2S 0.00000 0.00000 -1.27724 0.77736 3.02952 3 2PX 0.00000 0.32300 0.00000 0.00000 0.00000 4 2PY 0.32300 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.42826 0.29135 -0.37761 6 3S 0.00000 0.00000 -2.03543 -2.23203 1.18468 7 3PX 0.00000 0.31274 0.00000 0.00000 0.00000 8 3PY 0.31274 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.02893 -1.18739 0.25159 10 4XX 0.00000 0.00000 0.49629 -0.21942 -1.64681 11 4YY 0.00000 0.00000 0.49629 -0.21942 -1.64681 12 4ZZ 0.00000 0.00000 -1.09789 -0.19565 -2.11338 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.05761 0.00000 0.00000 0.00000 15 4YZ 1.05761 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.03254 -0.47260 0.10898 17 2S 0.00000 0.00000 0.17462 1.03903 0.18369 18 2PX 0.00000 -0.18775 0.00000 0.00000 0.00000 19 2PY -0.18775 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.98679 0.24222 -0.45464 21 3S 0.00000 0.00000 2.83917 4.23015 -0.98094 22 3PX 0.00000 -0.43126 0.00000 0.00000 0.00000 23 3PY -0.43126 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.51853 -1.09562 0.14714 25 4XX 0.00000 0.00000 -0.58567 -1.48918 0.26814 26 4YY 0.00000 0.00000 -0.58567 -1.48918 0.26814 27 4ZZ 0.00000 0.00000 1.44328 -1.55697 0.44540 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.06649 0.00000 0.00000 0.00000 30 4YZ 1.06649 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07489 2 2S -0.08495 0.32442 3 2PX 0.00000 0.00000 0.24399 4 2PY 0.00000 0.00000 0.00000 0.24399 5 2PZ 0.03438 -0.01032 0.00000 0.00000 0.48956 6 3S -0.26033 0.39814 0.00000 0.00000 -0.51573 7 3PX 0.00000 0.00000 0.15430 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15430 0.00000 9 3PZ 0.07125 -0.11033 0.00000 0.00000 0.19230 10 4XX -0.01283 -0.01537 0.00000 0.00000 -0.00760 11 4YY -0.01283 -0.01537 0.00000 0.00000 -0.00760 12 4ZZ -0.00854 -0.01396 0.00000 0.00000 0.03787 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02195 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02195 0.00000 16 2 N 1S 0.01629 -0.02992 0.00000 0.00000 -0.08804 17 2S -0.03049 0.05231 0.00000 0.00000 0.19196 18 2PX 0.00000 0.00000 0.32357 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.32357 0.00000 20 2PZ 0.10108 -0.21957 0.00000 0.00000 -0.37503 21 3S 0.01718 -0.04792 0.00000 0.00000 0.07029 22 3PX 0.00000 0.00000 0.22111 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22111 0.00000 24 3PZ 0.04292 -0.09864 0.00000 0.00000 -0.21017 25 4XX 0.00302 -0.00624 0.00000 0.00000 -0.00639 26 4YY 0.00302 -0.00624 0.00000 0.00000 -0.00639 27 4ZZ -0.01228 0.02240 0.00000 0.00000 0.01984 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01935 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01935 0.00000 6 7 8 9 10 6 3S 1.01816 7 3PX 0.00000 0.09757 8 3PY 0.00000 0.00000 0.09757 9 3PZ -0.33169 0.00000 0.00000 0.11084 10 4XX -0.01019 0.00000 0.00000 0.00191 0.00108 11 4YY -0.01019 0.00000 0.00000 0.00191 0.00108 12 4ZZ -0.05285 0.00000 0.00000 0.01884 -0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01388 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01388 0.00000 0.00000 16 2 N 1S 0.02871 0.00000 0.00000 -0.02388 0.00565 17 2S -0.09399 0.00000 0.00000 0.05364 -0.01063 18 2PX 0.00000 0.20462 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.20462 0.00000 0.00000 20 2PZ 0.14699 0.00000 0.00000 -0.07372 0.01251 21 3S -0.07285 0.00000 0.00000 0.03878 -0.00636 22 3PX 0.00000 0.13983 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.13983 0.00000 0.00000 24 3PZ 0.12041 0.00000 0.00000 -0.05002 0.00478 25 4XX -0.00198 0.00000 0.00000 -0.00031 0.00052 26 4YY -0.00198 0.00000 0.00000 -0.00031 0.00052 27 4ZZ 0.00356 0.00000 0.00000 0.00044 -0.00090 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01224 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01224 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00108 12 4ZZ -0.00009 0.00431 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00197 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00197 16 2 N 1S 0.00565 -0.01522 0.00000 0.00000 0.00000 17 2S -0.01063 0.02816 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.02910 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.02910 20 2PZ 0.01251 -0.00935 0.00000 0.00000 0.00000 21 3S -0.00636 0.02960 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.01989 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01989 24 3PZ 0.00478 -0.00287 0.00000 0.00000 0.00000 25 4XX 0.00052 -0.00064 0.00000 0.00000 0.00000 26 4YY 0.00052 -0.00064 0.00000 0.00000 0.00000 27 4ZZ -0.00090 -0.00062 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 -0.00174 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00174 16 17 18 19 20 16 2 N 1S 2.07436 17 2S -0.13616 0.41076 18 2PX 0.00000 0.00000 0.42910 19 2PY 0.00000 0.00000 0.00000 0.42910 20 2PZ -0.03017 0.03999 0.00000 0.00000 0.60978 21 3S -0.23620 0.48542 0.00000 0.00000 0.30709 22 3PX 0.00000 0.00000 0.29323 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.29323 0.00000 24 3PZ -0.05450 0.09600 0.00000 0.00000 0.37317 25 4XX -0.01047 -0.01267 0.00000 0.00000 0.00349 26 4YY -0.01047 -0.01267 0.00000 0.00000 0.00349 27 4ZZ -0.00651 -0.01579 0.00000 0.00000 -0.05057 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02566 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02566 0.00000 21 22 23 24 25 21 3S 0.68823 22 3PX 0.00000 0.20038 23 3PY 0.00000 0.00000 0.20038 24 3PZ 0.26843 0.00000 0.00000 0.24346 25 4XX -0.01228 0.00000 0.00000 -0.00034 0.00057 26 4YY -0.01228 0.00000 0.00000 -0.00034 0.00057 27 4ZZ -0.03962 0.00000 0.00000 -0.03241 0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01754 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01754 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00057 27 4ZZ 0.00012 0.00483 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00153 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07489 2 2S -0.01861 0.32442 3 2PX 0.00000 0.00000 0.24399 4 2PY 0.00000 0.00000 0.00000 0.24399 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48956 6 3S -0.04797 0.32340 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08791 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08791 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10956 10 4XX -0.00102 -0.01091 0.00000 0.00000 0.00000 11 4YY -0.00102 -0.01091 0.00000 0.00000 0.00000 12 4ZZ -0.00068 -0.00992 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00105 0.00000 0.00000 -0.00602 17 2S -0.00075 0.01329 0.00000 0.00000 0.06898 18 2PX 0.00000 0.00000 0.04788 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04788 0.00000 20 2PZ -0.00530 0.06571 0.00000 0.00000 0.13118 21 3S 0.00143 -0.02092 0.00000 0.00000 0.02218 22 3PX 0.00000 0.00000 0.06992 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06992 0.00000 24 3PZ -0.00682 0.06035 0.00000 0.00000 0.03166 25 4XX 0.00001 -0.00102 0.00000 0.00000 -0.00140 26 4YY 0.00001 -0.00102 0.00000 0.00000 -0.00140 27 4ZZ -0.00158 0.01016 0.00000 0.00000 0.00922 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00571 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00571 0.00000 6 7 8 9 10 6 3S 1.01816 7 3PX 0.00000 0.09757 8 3PY 0.00000 0.00000 0.09757 9 3PZ 0.00000 0.00000 0.00000 0.11084 10 4XX -0.00642 0.00000 0.00000 0.00000 0.00108 11 4YY -0.00642 0.00000 0.00000 0.00000 0.00036 12 4ZZ -0.03329 0.00000 0.00000 0.00000 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00194 0.00000 0.00000 -0.00280 0.00001 17 2S -0.03478 0.00000 0.00000 0.02860 -0.00111 18 2PX 0.00000 0.04572 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04572 0.00000 0.00000 20 2PZ -0.02923 0.00000 0.00000 0.00529 -0.00174 21 3S -0.04641 0.00000 0.00000 0.02449 -0.00194 22 3PX 0.00000 0.08850 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08850 0.00000 0.00000 24 3PZ -0.06783 0.00000 0.00000 -0.00373 -0.00230 25 4XX -0.00065 0.00000 0.00000 -0.00015 0.00008 26 4YY -0.00065 0.00000 0.00000 -0.00015 0.00003 27 4ZZ 0.00149 0.00000 0.00000 0.00018 -0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00215 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00215 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00108 12 4ZZ -0.00003 0.00431 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00197 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00197 16 2 N 1S 0.00001 -0.00154 0.00000 0.00000 0.00000 17 2S -0.00111 0.01232 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00752 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00752 20 2PZ -0.00174 0.00407 0.00000 0.00000 0.00000 21 3S -0.00194 0.01280 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00439 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00439 24 3PZ -0.00230 0.00122 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00015 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00015 0.00000 0.00000 0.00000 27 4ZZ -0.00022 -0.00030 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 0.00073 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 16 17 18 19 20 16 2 N 1S 2.07436 17 2S -0.03026 0.41076 18 2PX 0.00000 0.00000 0.42910 19 2PY 0.00000 0.00000 0.00000 0.42910 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60978 21 3S -0.04059 0.37645 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15227 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15227 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.19378 25 4XX -0.00053 -0.00806 0.00000 0.00000 0.00000 26 4YY -0.00053 -0.00806 0.00000 0.00000 0.00000 27 4ZZ -0.00033 -0.01004 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 0.68823 22 3PX 0.00000 0.20038 23 3PY 0.00000 0.00000 0.20038 24 3PZ 0.00000 0.00000 0.00000 0.24346 25 4XX -0.00823 0.00000 0.00000 0.00000 0.00057 26 4YY -0.00823 0.00000 0.00000 0.00000 0.00019 27 4ZZ -0.02656 0.00000 0.00000 0.00000 0.00004 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 0.00057 27 4ZZ 0.00004 0.00483 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00153 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 Gross orbital populations: 1 1 1 C 1S 1.99260 2 2S 0.72296 3 2PX 0.45542 4 2PY 0.45542 5 2PZ 0.85351 6 3S 1.07134 7 3PX 0.32186 8 3PY 0.32186 9 3PZ 0.27214 10 4XX -0.02414 11 4YY -0.02414 12 4ZZ -0.01137 13 4XY 0.00000 14 4XZ 0.01462 15 4YZ 0.01462 16 2 N 1S 1.99268 17 2S 0.81622 18 2PX 0.68249 19 2PY 0.68249 20 2PZ 0.97179 21 3S 0.97074 22 3PX 0.51547 23 3PY 0.51547 24 3PZ 0.44750 25 4XX -0.01927 26 4YY -0.01927 27 4ZZ -0.01329 28 4XY 0.00000 29 4XZ 0.01013 30 4YZ 0.01013 Condensed to atoms (all electrons): 1 2 1 C 5.635252 0.801448 2 N 0.801448 6.761851 Mulliken charges: 1 1 C -0.436701 2 N -0.563299 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.436701 2 N -0.563299 Electronic spatial extent (au): = 47.1681 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5645 Tot= 0.5645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7461 YY= -12.7461 ZZ= -17.5491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6010 YY= 1.6010 ZZ= -3.2020 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.9084 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9571 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9571 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.5011 YYYY= -12.5011 ZZZZ= -49.0998 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1670 XXZZ= -9.4021 YYZZ= -9.4021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.938378053443D+01 E-N=-2.603542882577D+02 KE= 9.233525784014D+01 Symmetry A1 KE= 8.694050965082D+01 Symmetry A2 KE=-1.100672506162D-50 Symmetry B1 KE= 2.697374094664D+00 Symmetry B2 KE= 2.697374094664D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -13.994868 21.959963 2 O -9.854637 15.876593 3 O -0.574009 2.284001 4 O -0.098696 1.909583 5 O -0.023122 1.348687 6 O -0.023122 1.348687 7 O 0.020785 1.440115 8 V 0.368745 1.401360 9 V 0.368745 1.401360 10 V 0.592879 1.057779 11 V 0.844179 2.081401 12 V 0.844179 2.081401 13 V 0.882669 2.079350 14 V 0.943511 1.735972 15 V 1.070172 2.845302 16 V 1.070172 2.845302 17 V 1.184979 3.272673 18 V 1.571417 2.809047 19 V 1.853291 2.600779 20 V 1.853291 2.600779 21 V 1.913994 2.889533 22 V 1.913994 2.889533 23 V 2.303527 3.071152 24 V 2.303527 3.071152 25 V 2.722653 3.988897 26 V 2.939473 3.884253 27 V 2.939473 3.884253 28 V 3.255859 5.755876 29 V 3.977917 9.620089 30 V 4.309117 9.765574 Total kinetic energy from orbitals= 9.233525784014D+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 ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99961 -9.67239 2 C 1 S Val( 2S) 1.54679 -0.03583 3 C 1 S Ryd( 3S) 0.03033 1.03395 4 C 1 S Ryd( 4S) 0.00003 4.21565 5 C 1 px Val( 2p) 0.74308 0.25438 6 C 1 px Ryd( 3p) 0.00006 0.85072 7 C 1 py Val( 2p) 0.74308 0.25438 8 C 1 py Ryd( 3p) 0.00006 0.85072 9 C 1 pz Val( 2p) 1.16536 0.35614 10 C 1 pz Ryd( 3p) 0.01838 0.87364 11 C 1 dxy Ryd( 3d) 0.00000 2.10930 12 C 1 dxz Ryd( 3d) 0.00132 2.67353 13 C 1 dyz Ryd( 3d) 0.00132 2.67353 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.10930 15 C 1 dz2 Ryd( 3d) 0.00099 2.98026 16 N 2 S Cor( 1S) 1.99967 -13.73805 17 N 2 S Val( 2S) 1.58770 -0.30125 18 N 2 S Ryd( 3S) 0.01221 1.57286 19 N 2 S Ryd( 4S) 0.00000 3.67733 20 N 2 px Val( 2p) 1.25123 0.14270 21 N 2 px Ryd( 3p) 0.00000 1.04477 22 N 2 py Val( 2p) 1.25123 0.14270 23 N 2 py Ryd( 3p) 0.00000 1.04477 24 N 2 pz Val( 2p) 1.62461 0.08125 25 N 2 pz Ryd( 3p) 0.00481 1.09505 26 N 2 dxy Ryd( 3d) 0.00000 2.04752 27 N 2 dxz Ryd( 3d) 0.00431 2.14734 28 N 2 dyz Ryd( 3d) 0.00431 2.14734 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04752 30 N 2 dz2 Ryd( 3d) 0.00952 2.80096 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25039 1.99961 4.19830 0.05248 6.25039 N 2 -0.74961 1.99967 5.71477 0.03517 7.74961 ======================================================================= * Total * -1.00000 3.99928 9.91307 0.08765 14.00000 Natural Population -------------------------------------------------------- Core 3.99928 ( 99.9821% of 4) Valence 9.91307 ( 99.1307% of 10) Natural Minimal Basis 13.91235 ( 99.3739% of 14) Natural Rydberg Basis 0.08765 ( 0.6261% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.55)2p( 2.65)3S( 0.03)3p( 0.02) N 2 [core]2S( 1.59)2p( 4.13)3S( 0.01)3d( 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 13.98008 0.01992 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99928 ( 99.982% of 4) Valence Lewis 9.98080 ( 99.808% of 10) ================== ============================ Total Lewis 13.98008 ( 99.858% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01991 ( 0.142% of 14) ================== ============================ Total non-Lewis 0.01992 ( 0.142% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - N 2 ( 37.57%) 0.6129* C 1 s( 36.90%)p 1.71( 63.02%)d 0.00( 0.08%) 0.0000 0.5848 -0.1642 -0.0026 0.0000 0.0000 0.0000 0.0000 0.7877 0.0988 0.0000 0.0000 0.0000 0.0000 0.0288 ( 62.43%) 0.7901* N 2 s( 53.48%)p 0.86( 45.96%)d 0.01( 0.56%) 0.0000 0.7282 -0.0675 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.6766 -0.0418 0.0000 0.0000 0.0000 0.0000 0.0748 2. (2.00000) BD ( 2) C 1 - N 2 ( 37.22%) 0.6101* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0421 0.0000 0.0000 0.0000 ( 62.78%) 0.7923* N 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0586 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - N 2 ( 37.22%) 0.6101* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0421 0.0000 0.0000 ( 62.78%) 0.7923* N 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0586 0.0000 0.0000 4. (1.99961) CR ( 1) C 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. (1.99967) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99545) LP ( 1) C 1 s( 64.83%)p 0.54( 35.16%)d 0.00( 0.02%) -0.0002 0.8039 0.0443 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5918 0.0368 0.0000 0.0000 0.0000 0.0000 -0.0124 7. (1.98535) LP ( 1) N 2 s( 46.82%)p 1.13( 53.08%)d 0.00( 0.10%) -0.0005 0.6828 0.0451 0.0003 0.0000 0.0000 0.0000 0.0000 0.7282 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0309 8. (0.01497) RY*( 1) C 1 s( 42.19%)p 1.37( 57.60%)d 0.01( 0.21%) 0.0000 0.1068 0.6395 -0.0397 0.0000 0.0000 0.0000 0.0000 0.1456 -0.7448 0.0000 0.0000 0.0000 0.0000 0.0460 9. (0.00007) RY*( 2) C 1 s( 50.55%)p 0.82( 41.44%)d 0.16( 8.01%) 10. (0.00002) RY*( 3) C 1 s( 5.56%)p 0.50( 2.77%)d16.48( 91.67%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00479) RY*( 1) N 2 s( 51.36%)p 0.69( 35.27%)d 0.26( 13.37%) 0.0000 0.0525 0.7145 -0.0157 0.0000 0.0000 0.0000 0.0000 -0.0915 0.5868 0.0000 0.0000 0.0000 0.0000 -0.3657 19. (0.00007) RY*( 2) N 2 s( 48.75%)p 0.88( 42.81%)d 0.17( 8.44%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) N 2 s( 99.03%)p 0.01( 0.82%)d 0.00( 0.15%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 0.56%)p39.63( 22.06%)d99.99( 77.38%) 28. (0.00000) BD*( 1) C 1 - N 2 ( 62.43%) 0.7901* C 1 s( 36.90%)p 1.71( 63.02%)d 0.00( 0.08%) ( 37.57%) -0.6129* N 2 s( 53.48%)p 0.86( 45.96%)d 0.01( 0.56%) 29. (0.00000) BD*( 2) C 1 - N 2 ( 62.78%) 0.7923* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) ( 37.22%) -0.6101* N 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 30. (0.00000) BD*( 3) C 1 - N 2 ( 62.78%) 0.7923* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) ( 37.22%) -0.6101* N 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) C 1 -- -- 180.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 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 1. BD ( 1) C 1 - N 2 / 8. RY*( 1) C 1 1.21 1.69 0.040 4. CR ( 1) C 1 / 18. RY*( 1) N 2 2.74 11.15 0.156 5. CR ( 1) N 2 / 8. RY*( 1) C 1 5.98 14.67 0.265 6. LP ( 1) C 1 / 18. RY*( 1) N 2 5.81 1.59 0.086 7. LP ( 1) N 2 / 8. RY*( 1) C 1 13.56 1.13 0.111 7. LP ( 1) N 2 / 22. RY*( 5) N 2 0.72 3.81 0.047 7. LP ( 1) N 2 / 28. BD*( 1) C 1 - N 2 0.61 1.49 0.027 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) C 1 - N 2 2.00000 -0.75689 8(g) 2. BD ( 2) C 1 - N 2 2.00000 -0.02312 3. BD ( 3) C 1 - N 2 2.00000 -0.02312 4. CR ( 1) C 1 1.99961 -9.67284 18(v) 5. CR ( 1) N 2 1.99967 -13.73919 8(v) 6. LP ( 1) C 1 1.99545 -0.10768 18(v) 7. LP ( 1) N 2 1.98535 -0.20522 8(v),22(g),28(g) 8. RY*( 1) C 1 0.01497 0.92957 9. RY*( 2) C 1 0.00007 1.15427 10. RY*( 3) C 1 0.00002 2.76326 11. RY*( 4) C 1 0.00000 0.85259 12. RY*( 5) C 1 0.00000 4.16805 13. RY*( 6) C 1 0.00000 2.10930 14. RY*( 7) C 1 0.00000 2.66899 15. RY*( 8) C 1 0.00000 2.66899 16. RY*( 9) C 1 0.00000 2.10930 17. RY*( 10) C 1 0.00000 0.85259 18. RY*( 1) N 2 0.00479 1.47978 19. RY*( 2) N 2 0.00007 1.38915 20. RY*( 3) N 2 0.00000 1.04495 21. RY*( 4) N 2 0.00000 1.04495 22. RY*( 5) N 2 0.00000 3.60216 23. RY*( 6) N 2 0.00000 2.04752 24. RY*( 7) N 2 0.00000 2.14686 25. RY*( 8) N 2 0.00000 2.14686 26. RY*( 9) N 2 0.00000 2.04752 27. RY*( 10) N 2 0.00000 2.65457 28. BD*( 1) C 1 - N 2 0.00000 1.28060 29. BD*( 2) C 1 - N 2 0.00000 0.42317 30. BD*( 3) C 1 - N 2 0.00000 0.42317 ------------------------------- Total Lewis 13.98008 ( 99.8577%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01991 ( 0.1422%) ------------------------------- 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 6 0.000000000 0.000000000 -0.089659343 2 7 0.000000000 0.000000000 0.089659343 ------------------------------------------------------------------- Cartesian Forces: Max 0.089659343 RMS 0.051764846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089659343 RMS 0.089659343 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.36980 ITU= 0 Eigenvalues --- 1.36980 RFO step: Lambda=-5.84367361D-03 EMin= 1.36979746D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04608668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16676 0.08966 0.00000 0.06518 0.06518 2.23194 Item Value Threshold Converged? Maximum Force 0.089659 0.000450 NO RMS Force 0.089659 0.000300 NO Maximum Displacement 0.032588 0.001800 NO RMS Displacement 0.046087 0.001200 NO Predicted change in Energy=-2.934249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.634645 2 7 0 0.000000 0.000000 0.546445 --------------------------------------------------------------------- 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 6 0 0.000000 0.000000 -0.635971 2 7 0 0.000000 0.000000 0.545118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.0623593 56.0623593 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 18.8177406025 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: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_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=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.8245135649 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 6 0.000000000 0.000000000 -0.006383264 2 7 0.000000000 0.000000000 0.006383264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383264 RMS 0.003685379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006383264 RMS 0.006383264 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= -3.03D-03 DEPred=-2.93D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 5.0454D-01 1.9553D-01 Trust test= 1.03D+00 RLast= 6.52D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.27770 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.27770 RFO step: Lambda= 0.00000000D+00 EMin= 1.27770287D+00 Quartic linear search produced a step of 0.08683. Iteration 1 RMS(Cart)= 0.00400163 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 2.23194 0.00638 0.00566 0.00000 0.00566 2.23760 Item Value Threshold Converged? Maximum Force 0.006383 0.000450 NO RMS Force 0.006383 0.000300 NO Maximum Displacement 0.002830 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-1.566400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.636142 2 7 0 0.000000 0.000000 0.547942 --------------------------------------------------------------------- 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 6 0 0.000000 0.000000 -0.637584 2 7 0 0.000000 0.000000 0.546501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7791407 55.7791407 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 18.7701482215 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: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_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=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -92.8245315334 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 6 0.000000000 0.000000000 0.000012208 2 7 0.000000000 0.000000000 -0.000012208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012208 RMS 0.000007048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012208 RMS 0.000012208 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.80D-05 DEPred=-1.57D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-03 DXNew= 5.0454D-01 1.6977D-02 Trust test= 1.15D+00 RLast= 5.66D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.13011 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.13011 RFO step: Lambda= 0.00000000D+00 EMin= 1.13011087D+00 Quartic linear search produced a step of -0.00193. Iteration 1 RMS(Cart)= 0.00000771 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 -0.00001 -0.00001 0.00000 -0.00001 2.23758 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.592994D-11 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 6 0 0.000000 0.000000 -0.636142 2 7 0 0.000000 0.000000 0.547942 --------------------------------------------------------------------- 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 6 0 0.000000 0.000000 -0.637584 2 7 0 0.000000 0.000000 0.546501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7791407 55.7791407 ********************************************************************** 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 1.13255 Alpha virt. eigenvalues -- 1.53882 1.86306 1.86306 1.88435 1.88435 Alpha virt. eigenvalues -- 2.28011 2.28011 2.66831 2.89718 2.89718 Alpha virt. eigenvalues -- 3.18395 3.94758 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 C 1S 0.00011 0.99260 -0.13966 0.15305 0.00000 2 2S 0.00028 0.04818 0.25901 -0.28974 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.34580 5 2PZ -0.00038 0.00225 0.21478 0.03685 0.00000 6 3S -0.00154 -0.00483 0.12166 -0.36238 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.22829 9 3PZ -0.00083 -0.00049 -0.00271 0.09611 0.00000 10 4XX 0.00008 -0.01024 -0.01880 0.00813 0.00000 11 4YY 0.00008 -0.01024 -0.01880 0.00813 0.00000 12 4ZZ -0.00079 -0.00874 0.01820 0.02779 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 0.03034 16 2 N 1S 0.99277 -0.00062 -0.18703 -0.12730 0.00000 17 2S 0.03450 -0.00035 0.37608 0.25745 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.46196 20 2PZ -0.00135 0.00052 -0.18405 0.35877 0.00000 21 3S 0.00466 0.00053 0.35043 0.46752 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.32302 24 3PZ -0.00055 0.00100 -0.03883 0.23676 0.00000 25 4XX -0.00824 -0.00019 -0.01403 -0.00320 0.00000 26 4YY -0.00824 -0.00019 -0.01403 -0.00320 0.00000 27 4ZZ -0.00742 -0.00070 0.00653 -0.04142 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 -0.02691 6 7 8 9 10 O O V V V Eigenvalues -- -0.01696 0.01857 0.35435 0.35435 0.59206 1 1 C 1S 0.00000 -0.09325 0.00000 0.00000 0.06066 2 2S 0.00000 0.11919 0.00000 0.00000 0.07051 3 2PX 0.34580 0.00000 0.00000 0.41687 0.00000 4 2PY 0.00000 0.00000 0.41687 0.00000 0.00000 5 2PZ 0.00000 -0.43958 0.00000 0.00000 0.00033 6 3S 0.00000 0.59242 0.00000 0.00000 -3.24006 7 3PX 0.22829 0.00000 0.00000 0.73657 0.00000 8 3PY 0.00000 0.00000 0.73657 0.00000 0.00000 9 3PZ 0.00000 -0.21628 0.00000 0.00000 -2.58733 10 4XX 0.00000 -0.00071 0.00000 0.00000 0.01184 11 4YY 0.00000 -0.00071 0.00000 0.00000 0.01184 12 4ZZ 0.00000 -0.03121 0.00000 0.00000 -0.01359 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03034 0.00000 0.00000 -0.01382 0.00000 15 4YZ 0.00000 0.00000 -0.01382 0.00000 0.00000 16 2 N 1S 0.00000 -0.01045 0.00000 0.00000 -0.11482 17 2S 0.00000 -0.00527 0.00000 0.00000 0.17365 18 2PX 0.46196 0.00000 0.00000 -0.41030 0.00000 19 2PY 0.00000 0.00000 -0.41030 0.00000 0.00000 20 2PZ 0.00000 0.36801 0.00000 0.00000 -0.07301 21 3S 0.00000 0.14577 0.00000 0.00000 3.34782 22 3PX 0.32302 0.00000 0.00000 -0.61610 0.00000 23 3PY 0.00000 0.00000 -0.61610 0.00000 0.00000 24 3PZ 0.00000 0.24521 0.00000 0.00000 -1.60914 25 4XX 0.00000 -0.00151 0.00000 0.00000 -0.03451 26 4YY 0.00000 -0.00151 0.00000 0.00000 -0.03451 27 4ZZ 0.00000 -0.02094 0.00000 0.00000 0.05360 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02691 0.00000 0.00000 -0.00804 0.00000 30 4YZ 0.00000 0.00000 -0.00804 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 C 1S 0.00000 0.00000 0.04473 -0.01375 0.00000 2 2S 0.00000 0.00000 -0.66573 1.24442 0.00000 3 2PX 0.00000 -1.01602 0.00000 0.00000 0.00000 4 2PY -1.01602 0.00000 0.00000 0.00000 0.33266 5 2PZ 0.00000 0.00000 0.74456 0.13387 0.00000 6 3S 0.00000 0.00000 1.69536 -0.48024 0.00000 7 3PX 0.00000 1.04031 0.00000 0.00000 0.00000 8 3PY 1.04031 0.00000 0.00000 0.00000 -0.76085 9 3PZ 0.00000 0.00000 -0.26477 0.08386 0.00000 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4YY -0.00052 -0.00811 0.00000 0.00000 0.00000 27 4ZZ -0.00031 -0.01063 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 0.72531 22 3PX 0.00000 0.20869 23 3PY 0.00000 0.00000 0.20869 24 3PZ 0.00000 0.00000 0.00000 0.23538 25 4XX -0.00895 0.00000 0.00000 0.00000 0.00055 26 4YY -0.00895 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.02703 0.00000 0.00000 0.00000 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00009 0.00451 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00145 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 C 1S 1.99259 2 2S 0.73395 3 2PX 0.44373 4 2PY 0.44373 5 2PZ 0.83899 6 3S 1.06357 7 3PX 0.33208 8 3PY 0.33208 9 3PZ 0.26954 10 4XX -0.02431 11 4YY -0.02431 12 4ZZ -0.01229 13 4XY 0.00000 14 4XZ 0.01330 15 4YZ 0.01330 16 2 N 1S 1.99268 17 2S 0.82229 18 2PX 0.67574 19 2PY 0.67574 20 2PZ 0.95242 21 3S 0.99976 22 3PX 0.52583 23 3PY 0.52583 24 3PZ 0.44820 25 4XX -0.01948 26 4YY -0.01948 27 4ZZ -0.01412 28 4XY 0.00000 29 4XZ 0.00931 30 4YZ 0.00931 Condensed to atoms (all electrons): 1 2 1 C 5.648253 0.767703 2 N 0.767703 6.816342 Mulliken charges: 1 1 C -0.415955 2 N -0.584045 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.415955 2 N -0.584045 Electronic spatial extent (au): = 48.4588 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5236 Tot= 0.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8596 YY= -12.8596 ZZ= -17.7023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6142 YY= 1.6142 ZZ= -3.2285 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0370 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9654 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7036 YYYY= -12.7036 ZZZZ= -51.1794 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= 1.877014822147D+01 E-N=-2.589636969912D+02 KE= 9.215881196954D+01 Symmetry A1 KE= 8.682214191134D+01 Symmetry A2 KE= 1.375840632703D-50 Symmetry B1 KE= 2.668335029099D+00 Symmetry B2 KE= 2.668335029099D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003928 21.962455 2 O -9.867197 15.880004 3 O -0.561952 2.211899 4 O -0.106257 1.902153 5 O -0.016956 1.334168 6 O -0.016956 1.334168 7 O 0.018568 1.454561 8 V 0.354351 1.420211 9 V 0.354351 1.420211 10 V 0.592058 1.093425 11 V 0.846014 2.098121 12 V 0.846014 2.098121 13 V 0.885154 2.094035 14 V 0.940320 1.728010 15 V 1.063796 2.829021 16 V 1.063796 2.829021 17 V 1.132546 3.342073 18 V 1.538819 2.688753 19 V 1.863065 2.609554 20 V 1.863065 2.609554 21 V 1.884345 2.836294 22 V 1.884345 2.836294 23 V 2.280110 3.049899 24 V 2.280110 3.049899 25 V 2.668308 3.914473 26 V 2.897182 3.820300 27 V 2.897182 3.820300 28 V 3.183951 5.432476 29 V 3.947577 9.571552 30 V 4.299074 9.748778 Total kinetic energy from orbitals= 9.215881196954D+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 ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -9.70179 2 C 1 S Val( 2S) 1.56826 -0.05628 3 C 1 S Ryd( 3S) 0.02884 1.02283 4 C 1 S Ryd( 4S) 0.00003 4.22238 5 C 1 px Val( 2p) 0.74076 0.24318 6 C 1 px Ryd( 3p) 0.00013 0.85084 7 C 1 py Val( 2p) 0.74076 0.24318 8 C 1 py Ryd( 3p) 0.00013 0.85084 9 C 1 pz Val( 2p) 1.14629 0.34161 10 C 1 pz Ryd( 3p) 0.01717 0.86234 11 C 1 dxy Ryd( 3d) 0.00000 2.09416 12 C 1 dxz Ryd( 3d) 0.00129 2.62125 13 C 1 dyz Ryd( 3d) 0.00129 2.62125 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.09416 15 C 1 dz2 Ryd( 3d) 0.00098 2.91680 16 N 2 S Cor( 1S) 1.99970 -13.76719 17 N 2 S Val( 2S) 1.61205 -0.31599 18 N 2 S Ryd( 3S) 0.01121 1.54602 19 N 2 S Ryd( 4S) 0.00000 3.65855 20 N 2 px Val( 2p) 1.25397 0.13740 21 N 2 px Ryd( 3p) 0.00001 1.04352 22 N 2 py Val( 2p) 1.25397 0.13740 23 N 2 py Ryd( 3p) 0.00001 1.04352 24 N 2 pz Val( 2p) 1.60336 0.08565 25 N 2 pz Ryd( 3p) 0.00406 1.08843 26 N 2 dxy Ryd( 3d) 0.00000 2.04901 27 N 2 dxz Ryd( 3d) 0.00384 2.13255 28 N 2 dyz Ryd( 3d) 0.00384 2.13255 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04901 30 N 2 dz2 Ryd( 3d) 0.00838 2.76368 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24559 1.99967 4.19606 0.04987 6.24559 N 2 -0.75441 1.99970 5.72334 0.03136 7.75441 ======================================================================= * Total * -1.00000 3.99937 9.91940 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91940 ( 99.1940% of 10) Natural Minimal Basis 13.91877 ( 99.4198% of 14) Natural Rydberg Basis 0.08123 ( 0.5802% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.57)2p( 2.63)3S( 0.03)3p( 0.02) N 2 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 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) C 1 - N 2 ( 37.61%) 0.6133* C 1 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 ( 62.39%) 0.7899* N 2 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 2. (2.00000) BD ( 2) C 1 - N 2 ( 37.11%) 0.6092* C 1 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 ( 62.89%) 0.7930* N 2 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 3. (2.00000) BD ( 3) C 1 - N 2 ( 37.11%) 0.6092* C 1 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 ( 62.89%) 0.7930* N 2 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 4. (1.99967) CR ( 1) C 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. (1.99970) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99615) LP ( 1) C 1 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 7. (1.98713) LP ( 1) N 2 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 8. (0.01316) RY*( 1) C 1 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 9. (0.00006) RY*( 2) C 1 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 10. (0.00001) RY*( 3) C 1 s( 7.82%)p 0.49( 3.79%)d11.31( 88.39%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00406) RY*( 1) N 2 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 19. (0.00006) RY*( 2) N 2 s( 49.48%)p 0.86( 42.62%)d 0.16( 7.89%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 28. (0.00000) BD*( 1) C 1 - N 2 ( 62.39%) 0.7899* C 1 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) ( 37.61%) -0.6133* N 2 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 29. (0.00000) BD*( 2) C 1 - N 2 ( 62.89%) 0.7930* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.11%) -0.6092* N 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 30. (0.00000) BD*( 3) C 1 - N 2 ( 62.89%) 0.7930* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.11%) -0.6092* N 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 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) C 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) C 1 -- -- 180.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 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 1. BD ( 1) C 1 - N 2 / 8. RY*( 1) C 1 1.09 1.62 0.038 4. CR ( 1) C 1 / 18. RY*( 1) N 2 2.39 11.17 0.146 5. CR ( 1) N 2 / 8. RY*( 1) C 1 5.44 14.68 0.253 6. LP ( 1) C 1 / 18. RY*( 1) N 2 4.89 1.58 0.078 7. LP ( 1) N 2 / 8. RY*( 1) C 1 11.97 1.13 0.104 7. LP ( 1) N 2 / 22. RY*( 5) N 2 0.60 3.77 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) C 1 - N 2 2.00000 -0.70382 8(g) 2. BD ( 2) C 1 - N 2 2.00000 -0.01696 3. BD ( 3) C 1 - N 2 2.00000 -0.01696 4. CR ( 1) C 1 1.99967 -9.70216 18(v) 5. CR ( 1) N 2 1.99970 -13.76822 8(v) 6. LP ( 1) C 1 1.99615 -0.11375 18(v) 7. LP ( 1) N 2 1.98713 -0.21568 8(v),22(g) 8. RY*( 1) C 1 0.01316 0.91597 9. RY*( 2) C 1 0.00006 1.22579 10. RY*( 3) C 1 0.00001 2.63965 11. RY*( 4) C 1 0.00000 0.85339 12. RY*( 5) C 1 0.00000 4.16436 13. RY*( 6) C 1 0.00000 2.09416 14. RY*( 7) C 1 0.00000 2.61702 15. RY*( 8) C 1 0.00000 2.61702 16. RY*( 9) C 1 0.00000 2.09416 17. RY*( 10) C 1 0.00000 0.85339 18. RY*( 1) N 2 0.00406 1.46338 19. RY*( 2) N 2 0.00006 1.38846 20. RY*( 3) N 2 0.00000 1.04383 21. RY*( 4) N 2 0.00000 1.04383 22. RY*( 5) N 2 0.00000 3.55673 23. RY*( 6) N 2 0.00000 2.04901 24. RY*( 7) N 2 0.00000 2.13210 25. RY*( 8) N 2 0.00000 2.13210 26. RY*( 9) N 2 0.00000 2.04901 27. RY*( 10) N 2 0.00000 2.62840 28. BD*( 1) C 1 - N 2 0.00000 1.18793 29. BD*( 2) C 1 - N 2 0.00000 0.39934 30. BD*( 3) C 1 - N 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-SKCH-232A-031|FOpt|RB3LYP|6-31G(d,p)|C1N1(1-)|CH 6518|14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=co nnectivity integral=grid=ultrafine||cn- optimisation||-1,1|C,0.,0.,-0. 6361422817|N,0.,0.,0.5479422817||Version=EM64W-G09RevD.01|State=1-SG|H F=-92.8245315|RMSD=6.099e-009|RMSF=7.048e-006|Dipole=0.,0.,0.2059967|Q uadrupole=1.2001447,1.2001447,-2.4002895,0.,0.,0.|PG=C*V [C*(C1N1)]||@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 17:02:16 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_cn-_optf_pop.chk" ---------------- cn- optimisation ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.6361422817 N,0,0.,0.,0.5479422817 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 6 0 0.000000 0.000000 -0.636142 2 7 0 0.000000 0.000000 0.547942 --------------------------------------------------------------------- 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 6 0 0.000000 0.000000 -0.637584 2 7 0 0.000000 0.000000 0.546501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.7791407 55.7791407 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 18.7701482215 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: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_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=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -92.8245315334 A.U. after 1 cycles NFock= 1 Conv=0.68D-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. 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0.00000 0.00000 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00027 0.00451 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00145 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07378 2 2S -0.01919 0.33513 3 2PX 0.00000 0.00000 0.23915 4 2PY 0.00000 0.00000 0.00000 0.23915 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48144 6 3S -0.04883 0.33610 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08996 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08996 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11171 10 4XX -0.00099 -0.01108 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01108 0.00000 0.00000 0.00000 12 4ZZ -0.00064 -0.01062 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00075 0.00000 0.00000 -0.00489 17 2S -0.00052 0.01027 0.00000 0.00000 0.06195 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 -0.00412 0.06042 0.00000 0.00000 0.12764 21 3S 0.00149 -0.02275 0.00000 0.00000 0.01763 22 3PX 0.00000 0.00000 0.06726 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06726 0.00000 24 3PZ -0.00610 0.05959 0.00000 0.00000 0.03713 25 4XX 0.00001 -0.00086 0.00000 0.00000 -0.00100 26 4YY 0.00001 -0.00086 0.00000 0.00000 -0.00100 27 4ZZ -0.00133 0.00964 0.00000 0.00000 0.00839 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00506 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00506 0.00000 6 7 8 9 10 6 3S 0.99421 7 3PX 0.00000 0.10423 8 3PY 0.00000 0.00000 0.10423 9 3PZ 0.00000 0.00000 0.00000 0.11204 10 4XX -0.00706 0.00000 0.00000 0.00000 0.00105 11 4YY -0.00706 0.00000 0.00000 0.00000 0.00035 12 4ZZ -0.03313 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00201 0.00000 0.00000 -0.00237 0.00001 17 2S -0.03598 0.00000 0.00000 0.02622 -0.00092 18 2PX 0.00000 0.04510 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04510 0.00000 0.00000 20 2PZ -0.02579 0.00000 0.00000 0.00780 -0.00155 21 3S -0.05004 0.00000 0.00000 0.01577 -0.00168 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 -0.06185 0.00000 0.00000 -0.00220 -0.00233 25 4XX -0.00089 0.00000 0.00000 0.00006 0.00006 26 4YY -0.00089 0.00000 0.00000 0.00006 0.00002 27 4ZZ 0.00277 0.00000 0.00000 0.00045 -0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00214 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00214 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00105 12 4ZZ 0.00000 0.00431 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00184 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 16 2 N 1S 0.00001 -0.00127 0.00000 0.00000 0.00000 17 2S -0.00092 0.01159 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00656 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00656 20 2PZ -0.00155 0.00417 0.00000 0.00000 0.00000 21 3S -0.00168 0.01240 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00425 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00425 24 3PZ -0.00233 0.00154 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00013 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00013 0.00000 0.00000 0.00000 27 4ZZ -0.00020 -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 N 1S 2.07378 17 2S -0.03058 0.41787 18 2PX 0.00000 0.00000 0.42681 19 2PY 0.00000 0.00000 0.00000 0.42681 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59604 21 3S -0.04192 0.39015 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15498 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15498 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.18937 25 4XX -0.00052 -0.00811 0.00000 0.00000 0.00000 26 4YY -0.00052 -0.00811 0.00000 0.00000 0.00000 27 4ZZ -0.00031 -0.01063 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 0.72531 22 3PX 0.00000 0.20869 23 3PY 0.00000 0.00000 0.20869 24 3PZ 0.00000 0.00000 0.00000 0.23538 25 4XX -0.00895 0.00000 0.00000 0.00000 0.00055 26 4YY -0.00895 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.02703 0.00000 0.00000 0.00000 0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00009 0.00451 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00145 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 C 1S 1.99259 2 2S 0.73395 3 2PX 0.44373 4 2PY 0.44373 5 2PZ 0.83899 6 3S 1.06357 7 3PX 0.33208 8 3PY 0.33208 9 3PZ 0.26954 10 4XX -0.02431 11 4YY -0.02431 12 4ZZ -0.01229 13 4XY 0.00000 14 4XZ 0.01330 15 4YZ 0.01330 16 2 N 1S 1.99268 17 2S 0.82229 18 2PX 0.67574 19 2PY 0.67574 20 2PZ 0.95242 21 3S 0.99976 22 3PX 0.52583 23 3PY 0.52583 24 3PZ 0.44820 25 4XX -0.01948 26 4YY -0.01948 27 4ZZ -0.01412 28 4XY 0.00000 29 4XZ 0.00931 30 4YZ 0.00931 Condensed to atoms (all electrons): 1 2 1 C 5.648253 0.767703 2 N 0.767703 6.816342 Mulliken charges: 1 1 C -0.415955 2 N -0.584045 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.415955 2 N -0.584045 APT charges: 1 1 C -0.447334 2 N -0.552666 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.447334 2 N -0.552666 Electronic spatial extent (au): = 48.4588 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5236 Tot= 0.5236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8596 YY= -12.8596 ZZ= -17.7023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6142 YY= 1.6142 ZZ= -3.2285 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0370 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9654 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.7036 YYYY= -12.7036 ZZZZ= -51.1794 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= 1.877014822147D+01 E-N=-2.589636971206D+02 KE= 9.215881202542D+01 Symmetry A1 KE= 8.682214193014D+01 Symmetry A2 KE=-5.821110702147D-51 Symmetry B1 KE= 2.668335047640D+00 Symmetry B2 KE= 2.668335047640D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.003928 21.962455 2 O -9.867197 15.880004 3 O -0.561952 2.211899 4 O -0.106257 1.902153 5 O -0.016956 1.334168 6 O -0.016956 1.334168 7 O 0.018568 1.454561 8 V 0.354351 1.420211 9 V 0.354351 1.420211 10 V 0.592058 1.093425 11 V 0.846014 2.098121 12 V 0.846014 2.098121 13 V 0.885154 2.094035 14 V 0.940320 1.728010 15 V 1.063796 2.829021 16 V 1.063796 2.829021 17 V 1.132546 3.342073 18 V 1.538819 2.688753 19 V 1.863065 2.609554 20 V 1.863065 2.609554 21 V 1.884345 2.836294 22 V 1.884345 2.836294 23 V 2.280110 3.049899 24 V 2.280110 3.049899 25 V 2.668308 3.914473 26 V 2.897182 3.820300 27 V 2.897182 3.820300 28 V 3.183951 5.432476 29 V 3.947577 9.571552 30 V 4.299074 9.748778 Total kinetic energy from orbitals= 9.215881202542D+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 ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -9.70179 2 C 1 S Val( 2S) 1.56826 -0.05628 3 C 1 S Ryd( 3S) 0.02884 1.02283 4 C 1 S Ryd( 4S) 0.00003 4.22238 5 C 1 px Val( 2p) 0.74076 0.24318 6 C 1 px Ryd( 3p) 0.00013 0.85084 7 C 1 py Val( 2p) 0.74076 0.24318 8 C 1 py Ryd( 3p) 0.00013 0.85084 9 C 1 pz Val( 2p) 1.14629 0.34161 10 C 1 pz Ryd( 3p) 0.01717 0.86234 11 C 1 dxy Ryd( 3d) 0.00000 2.09416 12 C 1 dxz Ryd( 3d) 0.00129 2.62125 13 C 1 dyz Ryd( 3d) 0.00129 2.62125 14 C 1 dx2y2 Ryd( 3d) 0.00000 2.09416 15 C 1 dz2 Ryd( 3d) 0.00098 2.91680 16 N 2 S Cor( 1S) 1.99970 -13.76719 17 N 2 S Val( 2S) 1.61205 -0.31599 18 N 2 S Ryd( 3S) 0.01121 1.54602 19 N 2 S Ryd( 4S) 0.00000 3.65855 20 N 2 px Val( 2p) 1.25397 0.13740 21 N 2 px Ryd( 3p) 0.00001 1.04352 22 N 2 py Val( 2p) 1.25397 0.13740 23 N 2 py Ryd( 3p) 0.00001 1.04352 24 N 2 pz Val( 2p) 1.60336 0.08565 25 N 2 pz Ryd( 3p) 0.00406 1.08843 26 N 2 dxy Ryd( 3d) 0.00000 2.04901 27 N 2 dxz Ryd( 3d) 0.00384 2.13255 28 N 2 dyz Ryd( 3d) 0.00384 2.13255 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04901 30 N 2 dz2 Ryd( 3d) 0.00838 2.76368 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24559 1.99967 4.19606 0.04987 6.24559 N 2 -0.75441 1.99970 5.72334 0.03136 7.75441 ======================================================================= * Total * -1.00000 3.99937 9.91940 0.08123 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.91940 ( 99.1940% of 10) Natural Minimal Basis 13.91877 ( 99.4198% of 14) Natural Rydberg Basis 0.08123 ( 0.5802% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.57)2p( 2.63)3S( 0.03)3p( 0.02) N 2 [core]2S( 1.61)2p( 4.11)3S( 0.01)3d( 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) C 1 - N 2 ( 37.61%) 0.6133* C 1 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 ( 62.39%) 0.7899* N 2 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 2. (2.00000) BD ( 2) C 1 - N 2 ( 37.11%) 0.6092* C 1 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 ( 62.89%) 0.7930* N 2 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 3. (2.00000) BD ( 3) C 1 - N 2 ( 37.11%) 0.6092* C 1 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 ( 62.89%) 0.7930* N 2 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 4. (1.99967) CR ( 1) C 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. (1.99970) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99615) LP ( 1) C 1 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 7. (1.98713) LP ( 1) N 2 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 8. (0.01316) RY*( 1) C 1 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 9. (0.00006) RY*( 2) C 1 s( 49.25%)p 0.80( 39.51%)d 0.23( 11.23%) 10. (0.00001) RY*( 3) C 1 s( 7.82%)p 0.49( 3.79%)d11.31( 88.39%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00406) RY*( 1) N 2 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 19. (0.00006) RY*( 2) N 2 s( 49.48%)p 0.86( 42.62%)d 0.16( 7.89%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 98.85%)p 0.01( 0.98%)d 0.00( 0.17%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 0.48%)p43.44( 20.74%)d99.99( 78.78%) 28. (0.00000) BD*( 1) C 1 - N 2 ( 62.39%) 0.7899* C 1 s( 35.31%)p 1.83( 64.61%)d 0.00( 0.08%) ( 37.61%) -0.6133* N 2 s( 50.39%)p 0.97( 49.10%)d 0.01( 0.51%) 29. (0.00000) BD*( 2) C 1 - N 2 ( 62.89%) 0.7930* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.11%) -0.6092* N 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 30. (0.00000) BD*( 3) C 1 - N 2 ( 62.89%) 0.7930* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) ( 37.11%) -0.6092* N 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 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) C 1 - N 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - N 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) C 1 -- -- 180.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 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 1. BD ( 1) C 1 - N 2 / 8. RY*( 1) C 1 1.09 1.62 0.038 4. CR ( 1) C 1 / 18. RY*( 1) N 2 2.39 11.17 0.146 5. CR ( 1) N 2 / 8. RY*( 1) C 1 5.44 14.68 0.253 6. LP ( 1) C 1 / 18. RY*( 1) N 2 4.89 1.58 0.078 7. LP ( 1) N 2 / 8. RY*( 1) C 1 11.97 1.13 0.104 7. LP ( 1) N 2 / 22. RY*( 5) N 2 0.60 3.77 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CN) 1. BD ( 1) C 1 - N 2 2.00000 -0.70382 8(g) 2. BD ( 2) C 1 - N 2 2.00000 -0.01696 3. BD ( 3) C 1 - N 2 2.00000 -0.01696 4. CR ( 1) C 1 1.99967 -9.70216 18(v) 5. CR ( 1) N 2 1.99970 -13.76822 8(v) 6. LP ( 1) C 1 1.99615 -0.11375 18(v) 7. LP ( 1) N 2 1.98713 -0.21568 8(v),22(g) 8. RY*( 1) C 1 0.01316 0.91597 9. RY*( 2) C 1 0.00006 1.22579 10. RY*( 3) C 1 0.00001 2.63965 11. RY*( 4) C 1 0.00000 0.85339 12. RY*( 5) C 1 0.00000 4.16436 13. RY*( 6) C 1 0.00000 2.09416 14. RY*( 7) C 1 0.00000 2.61702 15. RY*( 8) C 1 0.00000 2.61702 16. RY*( 9) C 1 0.00000 2.09416 17. RY*( 10) C 1 0.00000 0.85339 18. RY*( 1) N 2 0.00406 1.46338 19. RY*( 2) N 2 0.00006 1.38846 20. RY*( 3) N 2 0.00000 1.04383 21. RY*( 4) N 2 0.00000 1.04383 22. RY*( 5) N 2 0.00000 3.55673 23. RY*( 6) N 2 0.00000 2.04901 24. RY*( 7) N 2 0.00000 2.13210 25. RY*( 8) N 2 0.00000 2.13210 26. RY*( 9) N 2 0.00000 2.04901 27. RY*( 10) N 2 0.00000 2.62840 28. BD*( 1) C 1 - N 2 0.00000 1.18793 29. BD*( 2) C 1 - N 2 0.00000 0.39934 30. BD*( 3) C 1 - N 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 --- -0.0015 -0.0014 -0.0013 3.5450 3.5450 2139.1899 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0455882 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 -- 2139.1899 Red. masses -- 12.8481 Frc consts -- 34.6409 IR Inten -- 7.7521 Atom AN X Y Z 1 6 0.00 0.00 0.76 2 7 0.00 0.00 -0.65 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 26.00307 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 32.35513 32.35513 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) 2.67697 Rotational constant (GHZ): 55.779141 Zero-point vibrational energy 12795.2 (Joules/Mol) 3.05813 (Kcal/Mol) Vibrational temperatures: 3077.81 (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 0.332796D+07 6.522178 15.017871 Total V=0 0.580493D+09 8.763797 20.179389 Vib (Bot) 0.573318D-02 -2.241605 -5.161485 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 2.046791 4.712910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000012200 2 7 0.000000000 0.000000000 -0.000012200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012200 RMS 0.000007044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012200 RMS 0.000012200 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 1.11910 ITU= 0 Eigenvalues --- 1.11910 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000771 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 -0.00001 0.00000 -0.00001 -0.00001 2.23758 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.650390D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-031|Freq|RB3LYP|6-31G(d,p)|C1N1(1-)|CH 6518|14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||cn- optimisation||-1,1|C,0.,0.,-0.6361422817|N,0 .,0.,0.5479422817||Version=EM64W-G09RevD.01|State=1-SG|HF=-92.8245315| RMSD=6.790e-010|RMSF=7.044e-006|ZeroPoint=0.0048734|Thermal=0.0072342| Dipole=0.,0.,0.2059966|DipoleDeriv=-0.5536015,0.,0.,0.,-0.5536015,0.,0 .,0.,-0.2347986,-0.4463985,0.,0.,0.,-0.4463985,0.,0.,0.,-0.7652014|Pol ar=9.5539325,0.,9.5539325,0.,0.,19.9046994|PG=C*V [C*(C1N1)]|NImag=0|| 0.00000307,0.,0.00000307,0.,0.,1.11910301,-0.00000307,0.,0.,0.00000307 ,0.,-0.00000307,0.,0.,0.00000307,0.,0.,-1.11910301,0.,0.,1.11910301||0 .,0.,-0.00001220,0.,0.,0.00001220|||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 17:02:42 2019.