Entering Link 1 = C:\G09W\l1.exe PID= 5260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ms408\Desktop\hcn_pop.chk ---------------------------------------------- # b3lyp/3-21g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.65647 C 0. 0. -0.5045 H 0. 0. -1.56825 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656467 2 6 0 0.000000 0.000000 -0.504503 3 1 0 0.000000 0.000000 -1.568254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.160970 0.000000 3 H 2.224721 1.063751 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656467 2 6 0 0.000000 0.000000 -0.504503 3 1 0 0.000000 0.000000 -1.568254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.0314245 44.0314245 Standard basis: 3-21G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 20 basis functions, 33 primitive gaussians, 20 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7936726910 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 20 RedAO= T NBF= 12 0 4 4 NBsUse= 20 1.00D-06 NBFU= 12 0 4 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. 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. Keep R1 ints in memory in canonical form, NReq=924003. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.9076293221 A.U. after 11 cycles Convg = 0.3125D-08 -V/T = 2.0084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.27901 -10.17921 -0.94327 -0.60329 -0.36659 Alpha occ. eigenvalues -- -0.36327 -0.36327 Alpha virt. eigenvalues -- 0.02875 0.02875 0.10097 0.36576 0.69450 Alpha virt. eigenvalues -- 0.69450 0.85079 1.00632 1.13604 1.13604 Alpha virt. eigenvalues -- 1.21425 1.26845 2.68521 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.27901 -10.17921 -0.94327 -0.60329 -0.36659 1 1 N 1S 0.98533 0.00025 -0.19508 0.06682 -0.13708 2 2S 0.11221 0.00052 0.18773 -0.07384 0.11351 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00593 0.00315 -0.19655 0.01618 0.41609 6 3S -0.09774 -0.01294 0.60863 -0.17827 0.56702 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.03126 0.00869 -0.16270 -0.00278 0.35821 10 2 C 1S 0.00104 0.98458 -0.15556 -0.13699 0.06765 11 2S 0.00165 0.10127 0.17293 0.15034 -0.10406 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ -0.00156 0.00135 0.21052 -0.30694 -0.24001 15 3S 0.03748 -0.03582 0.15167 0.39892 -0.14547 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.05258 0.02026 -0.13182 -0.18428 0.01875 19 3 H 1S 0.00351 -0.00195 0.02484 0.28818 0.07778 20 2S 0.01984 0.02180 -0.08335 0.14992 0.15461 6 7 8 9 10 O O V V V Eigenvalues -- -0.36327 -0.36327 0.02875 0.02875 0.10097 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.04171 2 2S 0.00000 0.00000 0.00000 0.00000 0.06125 3 2PX 0.00000 0.37811 0.00000 -0.40276 0.00000 4 2PY 0.37811 0.00000 -0.40276 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17717 6 3S 0.00000 0.00000 0.00000 0.00000 0.23451 7 3PX 0.00000 0.33473 0.00000 -0.63930 0.00000 8 3PY 0.33473 0.00000 -0.63930 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.26098 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.13701 11 2S 0.00000 0.00000 0.00000 0.00000 -0.06062 12 2PX 0.00000 0.36387 0.00000 0.38497 0.00000 13 2PY 0.36387 0.00000 0.38497 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.23294 15 3S 0.00000 0.00000 0.00000 0.00000 -1.68789 16 3PX 0.00000 0.33001 0.00000 0.67192 0.00000 17 3PY 0.33001 0.00000 0.67192 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.52171 19 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.17782 20 2S 0.00000 0.00000 0.00000 0.00000 1.69431 11 12 13 14 15 V V V V V Eigenvalues -- 0.36576 0.69450 0.69450 0.85079 1.00632 1 1 N 1S 0.14425 0.00000 0.00000 0.00085 0.11272 2 2S -0.03273 0.00000 0.00000 -0.07067 -0.17374 3 2PX 0.00000 0.00000 -0.07735 0.00000 0.00000 4 2PY 0.00000 -0.07735 0.00000 0.00000 0.00000 5 2PZ 0.13486 0.00000 0.00000 -0.18883 -0.45788 6 3S -2.83105 0.00000 0.00000 -1.06724 -1.32834 7 3PX 0.00000 0.00000 -0.11175 0.00000 0.00000 8 3PY 0.00000 -0.11175 0.00000 0.00000 0.00000 9 3PZ 1.23137 0.00000 0.00000 -0.09362 1.52033 10 2 C 1S -0.02167 0.00000 0.00000 0.04525 0.03319 11 2S -0.17646 0.00000 0.00000 -0.14539 0.22319 12 2PX 0.00000 0.00000 -1.05109 0.00000 0.00000 13 2PY 0.00000 -1.05109 0.00000 0.00000 0.00000 14 2PZ 0.16930 0.00000 0.00000 -0.90723 0.59501 15 3S 1.41065 0.00000 0.00000 -0.29649 1.31982 16 3PX 0.00000 0.00000 1.07050 0.00000 0.00000 17 3PY 0.00000 1.07050 0.00000 0.00000 0.00000 18 3PZ 2.90858 0.00000 0.00000 2.40936 0.83408 19 3 H 1S -0.34166 0.00000 0.00000 0.60710 0.90322 20 2S 1.99143 0.00000 0.00000 0.99854 -0.52317 16 17 18 19 20 V V V V V Eigenvalues -- 1.13604 1.13604 1.21425 1.26845 2.68521 1 1 N 1S 0.00000 0.00000 0.01376 -0.04794 -0.02858 2 2S 0.00000 0.00000 -0.00328 0.06601 -1.99040 3 2PX -1.04342 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.04342 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.94805 -0.22044 0.19019 6 3S 0.00000 0.00000 -0.25618 0.49611 5.01891 7 3PX 1.19203 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.19203 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.70031 -0.22477 -1.85316 10 2 C 1S 0.00000 0.00000 -0.03833 0.08468 -0.04123 11 2S 0.00000 0.00000 -0.16174 -1.63879 -0.27475 12 2PX 0.09490 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.09490 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.52812 0.09780 -0.06769 15 3S 0.00000 0.00000 0.11426 1.84659 -2.03075 16 3PX -0.45908 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.45908 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.14441 -1.31073 -3.11307 19 3 H 1S 0.00000 0.00000 0.71652 0.06527 -0.33320 20 2S 0.00000 0.00000 -0.39543 -1.44260 -1.13178 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06438 2 2S 0.10689 0.13234 3 2PX 0.00000 0.00000 0.28593 4 2PY 0.00000 0.00000 0.00000 0.28593 5 2PZ -0.04691 0.01694 0.00000 0.00000 0.42414 6 3S -0.60935 0.36162 0.00000 0.00000 0.22791 7 3PX 0.00000 0.00000 0.25313 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25313 0.00000 9 3PZ 0.02650 0.02767 0.00000 0.00000 0.36165 10 2 C 1S 0.02638 -0.02155 0.00000 0.00000 0.11922 11 2S -0.01556 0.01958 0.00000 0.00000 -0.14910 12 2PX 0.00000 0.00000 0.27517 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.27517 0.00000 14 2PZ -0.06043 0.06954 0.00000 0.00000 -0.29239 15 3S 0.10787 -0.02661 0.00000 0.00000 -0.16844 16 3PX 0.00000 0.00000 0.24956 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.24956 0.00000 18 3PZ 0.12530 -0.00620 0.00000 0.00000 0.06096 19 3 H 1S 0.01441 -0.01479 0.00000 0.00000 0.06423 20 2S 0.04929 -0.01386 0.00000 0.00000 0.16619 6 7 8 9 10 6 3S 1.46687 7 3PX 0.00000 0.22409 8 3PY 0.00000 0.00000 0.22409 9 3PZ 0.20283 0.00000 0.00000 0.31169 10 2 C 1S -0.08948 0.00000 0.00000 0.11702 2.03388 11 2S 0.03595 0.00000 0.00000 -0.12980 0.09035 12 2PX 0.00000 0.24360 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.24360 0.00000 0.00000 14 2PZ 0.09379 0.00000 0.00000 -0.23882 -0.01123 15 3S -0.12898 0.00000 0.00000 -0.15407 -0.24662 16 3PX 0.00000 0.22093 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.22093 0.00000 0.00000 18 3PZ -0.08429 0.00000 0.00000 0.06099 0.13404 19 3 H 1S 0.01506 0.00000 0.00000 0.04622 -0.07999 20 2S 0.01597 0.00000 0.00000 0.13868 0.04875 11 12 13 14 15 11 2S 0.14719 12 2PX 0.00000 0.26480 13 2PY 0.00000 0.00000 0.26480 14 2PZ 0.03074 0.00000 0.00000 0.39228 15 3S 0.19554 0.00000 0.00000 -0.11141 0.41197 16 3PX 0.00000 0.24016 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.24016 0.00000 0.00000 18 3PZ -0.10062 0.00000 0.00000 0.04851 -0.18997 19 3 H 1S 0.07867 0.00000 0.00000 -0.20380 0.21523 20 2S -0.01145 0.00000 0.00000 -0.20135 0.04927 16 17 18 19 20 16 3PX 0.21781 17 3PY 0.00000 0.21781 18 3PZ 0.00000 0.00000 0.10972 19 3 H 1S 0.00000 0.00000 -0.10955 0.17946 20 2S 0.00000 0.00000 -0.02451 0.10638 0.10840 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06438 2 2S 0.02083 0.13234 3 2PX 0.00000 0.00000 0.28593 4 2PY 0.00000 0.00000 0.00000 0.28593 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42414 6 3S -0.11226 0.27201 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13062 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13062 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18661 10 2 C 1S 0.00000 -0.00014 0.00000 0.00000 -0.00210 11 2S -0.00023 0.00276 0.00000 0.00000 0.03001 12 2PX 0.00000 0.00000 0.02235 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.02235 0.00000 14 2PZ -0.00219 0.01654 0.00000 0.00000 0.08577 15 3S 0.00608 -0.00764 0.00000 0.00000 0.02752 16 3PX 0.00000 0.00000 0.04199 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.04199 0.00000 18 3PZ 0.01341 -0.00291 0.00000 0.00000 -0.00636 19 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 20 2S 0.00028 -0.00054 0.00000 0.00000 -0.00643 6 7 8 9 10 6 3S 1.46687 7 3PX 0.00000 0.22409 8 3PY 0.00000 0.00000 0.22409 9 3PZ 0.00000 0.00000 0.00000 0.31169 10 2 C 1S -0.00566 0.00000 0.00000 -0.01653 2.03388 11 2S 0.01198 0.00000 0.00000 0.07138 0.01730 12 2PX 0.00000 0.06038 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.06038 0.00000 0.00000 14 2PZ 0.02714 0.00000 0.00000 0.06045 0.00000 15 3S -0.07202 0.00000 0.00000 0.08213 -0.04447 16 3PX 0.00000 0.12130 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.12130 0.00000 0.00000 18 3PZ -0.05404 0.00000 0.00000 -0.00384 0.00000 19 3 H 1S 0.00027 0.00000 0.00000 -0.00281 -0.00175 20 2S 0.00216 0.00000 0.00000 -0.03294 0.00408 11 12 13 14 15 11 2S 0.14719 12 2PX 0.00000 0.26480 13 2PY 0.00000 0.00000 0.26480 14 2PZ 0.00000 0.00000 0.00000 0.39228 15 3S 0.14888 0.00000 0.00000 0.00000 0.41197 16 3PX 0.00000 0.12704 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.12704 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.02566 0.00000 19 3 H 1S 0.01655 0.00000 0.00000 0.06357 0.07528 20 2S -0.00473 0.00000 0.00000 0.04757 0.03358 16 17 18 19 20 16 3PX 0.21781 17 3PY 0.00000 0.21781 18 3PZ 0.00000 0.00000 0.10972 19 3 H 1S 0.00000 0.00000 0.05558 0.17946 20 2S 0.00000 0.00000 0.01437 0.06871 0.10840 Gross orbital populations: 1 1 1 N 1S 1.99032 2 2S 0.43325 3 2PX 0.48089 4 2PY 0.48089 5 2PZ 0.73912 6 3S 1.53645 7 3PX 0.53639 8 3PY 0.53639 9 3PZ 0.65615 10 2 C 1S 1.98461 11 2S 0.44108 12 2PX 0.47457 13 2PY 0.47457 14 2PZ 0.71680 15 3S 0.66130 16 3PX 0.50814 17 3PY 0.50814 18 3PZ 0.15160 19 3 H 1S 0.45481 20 2S 0.23451 Condensed to atoms (all electrons): 1 2 3 1 N 6.676339 0.753563 -0.040049 2 C 0.753563 4.863166 0.304095 3 H -0.040049 0.304095 0.425275 Mulliken atomic charges: 1 1 N -0.389854 2 C 0.079175 3 H 0.310679 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.389854 2 C 0.389854 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 49.3367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7221 Tot= 2.7221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3635 YY= -11.3635 ZZ= -9.9947 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4563 YY= -0.4563 ZZ= 0.9125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.2928 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2111 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2111 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8668 YYYY= -9.8668 ZZZZ= -34.2770 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2889 XXZZ= -8.4685 YYZZ= -8.4685 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.379367269102D+01 E-N=-2.640246357934D+02 KE= 9.213023387985D+01 Symmetry A1 KE= 8.654364032408D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.793296777887D+00 Symmetry B2 KE= 2.793296777887D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.279009 21.842360 2 O -10.179207 15.789620 3 O -0.943270 2.310919 4 O -0.603288 1.273559 5 O -0.366590 2.055363 6 O -0.363272 1.396648 7 O -0.363272 1.396648 8 V 0.028750 1.697908 9 V 0.028750 1.697908 10 V 0.100975 1.293580 11 V 0.365757 1.525213 12 V 0.694500 2.484622 13 V 0.694500 2.484622 14 V 0.850790 2.434606 15 V 1.006322 2.939328 16 V 1.136039 3.681791 17 V 1.136039 3.681791 18 V 1.214246 4.194934 19 V 1.268447 3.377008 20 V 2.685209 4.834900 Total kinetic energy from orbitals= 9.213023387985D+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: Title Card Required Storage needed: 1334 in NPA, 1678 in NBO ( 33554369 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99926 -13.99806 2 N 1 S Val( 2S) 1.61374 -0.63340 3 N 1 S Ryd( 3S) 0.00268 2.60352 4 N 1 px Val( 2p) 1.04769 -0.16775 5 N 1 px Ryd( 3p) 0.00004 1.12284 6 N 1 py Val( 2p) 1.04769 -0.16775 7 N 1 py Ryd( 3p) 0.00004 1.12284 8 N 1 pz Val( 2p) 1.54106 -0.20827 9 N 1 pz Ryd( 3p) 0.00147 1.09849 10 C 2 S Cor( 1S) 1.99918 -10.05566 11 C 2 S Val( 2S) 0.98041 -0.24859 12 C 2 S Ryd( 3S) 0.00586 1.09561 13 C 2 px Val( 2p) 0.95152 -0.14298 14 C 2 px Ryd( 3p) 0.00074 0.68392 15 C 2 py Val( 2p) 0.95152 -0.14298 16 C 2 py Ryd( 3p) 0.00074 0.68392 17 C 2 pz Val( 2p) 1.06935 0.04442 18 C 2 pz Ryd( 3p) 0.02092 0.76641 19 H 3 S Val( 1S) 0.76532 0.02871 20 H 3 S Ryd( 2S) 0.00075 0.62721 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.25368 1.99926 5.25019 0.00423 7.25368 C 2 0.01975 1.99918 3.95281 0.02826 5.98025 H 3 0.23393 0.00000 0.76532 0.00075 0.76607 ======================================================================= * Total * 0.00000 3.99844 9.96832 0.03324 14.00000 Natural Population -------------------------------------------------------- Core 3.99844 ( 99.9611% of 4) Valence 9.96832 ( 99.6832% of 10) Natural Minimal Basis 13.96676 ( 99.7626% of 14) Natural Rydberg Basis 0.03324 ( 0.2374% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 3.64) C 2 [core]2S( 0.98)2p( 2.97)3S( 0.01)3p( 0.02) H 3 1S( 0.77) 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 13.97177 0.02823 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99844 ( 99.961% of 4) Valence Lewis 9.97333 ( 99.733% of 10) ================== ============================ Total Lewis 13.97177 ( 99.798% of 14) ----------------------------------------------------- Valence non-Lewis 0.01337 ( 0.095% of 14) Rydberg non-Lewis 0.01487 ( 0.106% of 14) ================== ============================ Total non-Lewis 0.02823 ( 0.202% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - C 2 ( 52.39%) 0.7238* N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0063 0.0000 0.0000 0.0000 0.0000 ( 47.61%) 0.6900* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9996 -0.0279 0.0000 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) N 1 - C 2 ( 52.39%) 0.7238* N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0063 0.0000 0.0000 ( 47.61%) 0.6900* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0279 0.0000 0.0000 3. (1.99861) BD ( 3) N 1 - C 2 ( 58.88%) 0.7674* N 1 s( 45.65%)p 1.19( 54.35%) 0.0000 -0.6747 -0.0349 0.0000 0.0000 0.0000 0.0000 0.7372 0.0081 ( 41.12%) 0.6412* C 2 s( 44.90%)p 1.23( 55.10%) 0.0001 -0.6677 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.7341 -0.1101 4. (1.99561) BD ( 1) C 2 - H 3 ( 61.97%) 0.7872* C 2 s( 54.79%)p 0.83( 45.21%) 0.0001 -0.7394 0.0344 0.0000 0.0000 0.0000 0.0000 0.6722 -0.0154 ( 38.03%) 0.6167* H 3 s(100.00%) -1.0000 -0.0023 5. (1.99926) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 6. (1.99918) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97911) LP ( 1) N 1 s( 54.47%)p 0.84( 45.53%) -0.0007 0.7378 -0.0181 0.0000 0.0000 0.0000 0.0000 0.6746 -0.0140 8. (0.00168) RY*( 1) N 1 s( 40.52%)p 1.47( 59.48%) 0.0000 -0.0187 0.6363 0.0000 0.0000 0.0000 0.0000 0.0215 -0.7709 9. (0.00008) RY*( 2) N 1 s( 59.36%)p 0.68( 40.64%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.01232) RY*( 1) C 2 s( 13.39%)p 6.47( 86.61%) 0.0000 -0.0844 0.3560 0.0000 0.0000 0.0000 0.0000 -0.0898 0.9263 13. (0.00004) RY*( 2) C 2 s( 86.92%)p 0.15( 13.08%) 14. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 16. (0.00075) RY*( 1) H 3 s(100.00%) -0.0023 1.0000 17. (0.00000) BD*( 1) N 1 - C 2 ( 47.61%) 0.6900* N 1 s( 0.00%)p 1.00(100.00%) ( 52.39%) -0.7238* C 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) BD*( 2) N 1 - C 2 ( 47.61%) 0.6900* N 1 s( 0.00%)p 1.00(100.00%) ( 52.39%) -0.7238* C 2 s( 0.00%)p 1.00(100.00%) 19. (0.00296) BD*( 3) N 1 - C 2 ( 41.12%) 0.6412* N 1 s( 45.65%)p 1.19( 54.35%) 0.0000 0.6747 0.0349 0.0000 0.0000 0.0000 0.0000 -0.7372 -0.0081 ( 58.88%) -0.7674* C 2 s( 44.90%)p 1.23( 55.10%) -0.0001 0.6677 0.0570 0.0000 0.0000 0.0000 0.0000 0.7341 0.1101 20. (0.01041) BD*( 1) C 2 - H 3 ( 38.03%) 0.6167* C 2 s( 54.79%)p 0.83( 45.21%) -0.0001 0.7394 -0.0344 0.0000 0.0000 0.0000 0.0000 -0.6722 0.0154 ( 61.97%) -0.7872* H 3 s(100.00%) 1.0000 0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 3) N 1 - C 2 / 12. RY*( 1) C 2 1.92 1.77 0.052 3. BD ( 3) N 1 - C 2 / 20. BD*( 1) C 2 - H 3 2.05 1.53 0.050 4. BD ( 1) C 2 - H 3 / 8. RY*( 1) N 1 1.94 2.45 0.062 4. BD ( 1) C 2 - H 3 / 19. BD*( 3) N 1 - C 2 2.22 1.53 0.052 5. CR ( 1) N 1 / 12. RY*( 1) C 2 11.49 14.67 0.367 5. CR ( 1) N 1 / 20. BD*( 1) C 2 - H 3 1.69 14.43 0.140 6. CR ( 1) C 2 / 8. RY*( 1) N 1 1.21 11.85 0.107 6. CR ( 1) C 2 / 12. RY*( 1) C 2 0.68 10.72 0.076 6. CR ( 1) C 2 / 16. RY*( 1) H 3 2.64 10.68 0.150 6. CR ( 1) C 2 / 19. BD*( 3) N 1 - C 2 1.00 10.93 0.094 7. LP ( 1) N 1 / 12. RY*( 1) C 2 15.27 1.20 0.121 7. LP ( 1) N 1 / 20. BD*( 1) C 2 - H 3 7.80 0.96 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) N 1 - C 2 2.00000 -0.36327 2. BD ( 2) N 1 - C 2 2.00000 -0.36327 3. BD ( 3) N 1 - C 2 1.99861 -1.09969 20(g),12(g) 4. BD ( 1) C 2 - H 3 1.99561 -0.65313 19(g),8(v) 5. CR ( 1) N 1 1.99926 -13.99999 12(v),20(v) 6. CR ( 1) C 2 1.99918 -10.05590 16(v),8(v),19(g),12(g) 7. LP ( 1) N 1 1.97911 -0.53106 12(v),20(v) 8. RY*( 1) N 1 0.00168 1.79456 9. RY*( 2) N 1 0.00008 1.89420 10. RY*( 3) N 1 0.00000 1.12202 11. RY*( 4) N 1 0.00000 1.12202 12. RY*( 1) C 2 0.01232 0.66687 13. RY*( 2) C 2 0.00004 1.17304 14. RY*( 3) C 2 0.00000 0.68819 15. RY*( 4) C 2 0.00000 0.68819 16. RY*( 1) H 3 0.00075 0.62590 17. BD*( 1) N 1 - C 2 0.00000 0.04908 18. BD*( 2) N 1 - C 2 0.00000 0.04908 19. BD*( 3) N 1 - C 2 0.00296 0.87362 20. BD*( 1) C 2 - H 3 0.01041 0.43195 ------------------------------- Total Lewis 13.97177 ( 99.7983%) Valence non-Lewis 0.01337 ( 0.0955%) Rydberg non-Lewis 0.01487 ( 0.1062%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP64|SP|RB3LYP|3-21G|C1H1N1|MS408|06-Dec-2012|0||# b3ly p/3-21g pop=(nbo,full) geom=connectivity||Title Card Required||0,1|N,0 ,0.,0.,0.656467|C,0,0.,0.,-0.504503|H,0,0.,0.,-1.568254||Version=EM64W -G09RevC.01|State=1-SG|HF=-92.9076293|RMSD=3.125e-009|Dipole=0.,0.,-1. 0709485|Quadrupole=-0.3392124,-0.3392124,0.6784248,0.,0.,0.|PG=C*V [C* (H1C1N1)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 19:52:21 2012.