自然电子轨道NBO分析方法.docx

1、自然电子轨道NBO分析方法自然键轨道(NBO)分析方法 分子轨道未经定域化处理，将导致计算结果与我们通常的成键概念有所不同。例如在乙烯分子中，碳碳之间为双键，但在正则MO中，反映C与C之间成键作用的MO可能有多个，因此根据正则MO的结果，我们无法断定CC是单键还是双键。此时，通过对正则MO的定域化处理，可以得到通常意义上的成键图像。正则MO的定域化处理方法较多，其中较为常用的是NBO方法，其使用方法是在输入文件中添加关键词：POP=NBO以乙烯分子为例：%mem=32mb#p b3lyp/3-21g pop=nbo 进行NBO成键分析The NBO analysis of ethylene0,

2、1CC,1,CCH,1,CH,2,HCCH,1,CH,2,HCC,3,180.,0H,2,CH,1,HCC,3,180.,0H,2,CH,1,HCC,4,180.,0CC=1.31477CH=1.07363HCC=121.8867 Entering Link 1 = C:G03Wl1.exe PID= 2100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the t

3、he 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.)

4、, 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 secr

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8、Pittsburgh, PA 15106 USA - Warning - This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this prog

9、ram. 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

10、in any manner prohibited above. - Cite this work as: Gaussian 03, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Co

11、ssi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Aust

12、in, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Ciosl

13、owski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. * Gaussian 03: x86-W

14、in32-G03RevB.01 3-Mar-2003 22-Dec-2014 * %mem=32mb Default route: MaxDisk=2000MB - #p b3lyp/3-21G pop=NBO - 1/38=1/1; 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=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1,7; 99/5=1,9=1/99; Leave Link 1 at Mon Dec 22 10:12:15 2014, MaxMem= 41943

15、04 cpu: 0.0 (Enter C:G03Wl101.exe) - The NBO analysis of ethylene - Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 CC H 1 CH 2 HCC H 1 CH 2 HCC 3 180. 0 H 2 CH 1 HCC 3 180. 0 H 2 CH 1 HCC 4 180. 0 Variables: CC 1.31477 CH 1.07363 HCC 121.8867 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 I

16、AtWgt= 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 2.7928460 2.7928460 2.792

17、8460 2.7928460 Leave Link 101 at Mon Dec 22 10:12:15 2014, MaxMem= 4194304 cpu: 0.0 (Enter C:G03Wl202.exe) Input orientation: - Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z - 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.314770 3 1 0 0.911613 0.000000 -0.567136

18、4 1 0 -0.911613 0.000000 -0.567136 5 1 0 -0.911613 0.000000 1.881906 6 1 0 0.911613 0.000000 1.881906 - Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314770 0.000000 3 H 1.073630 2.091078 0.000000 4 H 1.073630 2.091078 1.823226 0.000000 5 H 2.091078 1.073630 3.053188 2.449041 0.000000 6

19、H 2.091078 1.073630 2.449041 3.053188 1.823226 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2HC2(C.C),SG(H4) Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: - Center Atomic Atomic Coordinates (Angst

20、roms) Number Number Type X Y Z - 1 6 0 0.000000 0.000000 0.657385 2 6 0 0.000000 0.000000 -0.657385 3 1 0 0.000000 0.911613 1.224521 4 1 0 0.000000 -0.911613 1.224521 5 1 0 0.000000 -0.911613 -1.224521 6 1 0 0.000000 0.911613 -1.224521 - Rotational constants (GHZ): 150.8519412 30.7849006 25.5672912

21、Leave Link 202 at Mon Dec 22 10:12:15 2014, MaxMem= 4194304 cpu: 0.0 (Enter C:G03Wl301.exe) Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G sy

22、mmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions

23、of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7515964359 Hartrees. IExCor=

24、 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 6 NActive= 6 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Mon Dec 22 10:12:16 2014, MaxMem= 4194304 cpu: 0.0 (Enter C:G03Wl302.exe) NPDir=0 NM

25、tPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 26 RedAO= T NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 NBFU= 7 0 2 4 0 7 4 2 Precomputing XC quadrature grid usin

26、g IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 359 NPtTot= 45406 NUsed= 47035 NTot= 47051 NSgBfM= 26 26 26 26. Leave Link 302 at Mon Dec 22 10:12:16 2014, MaxMem= 4194304 cpu: 0.0 (Enter C:G03Wl303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 22 10:12:16 2014, MaxMem= 4194304 cpu: 0.0 (Enter

27、C:G03Wl401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -78.29 Initial guess or

28、bital symmetries: Occupied (B1U) (AG) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Leave Link 401 at Mon Dec 22 10:12:16 2014, MaxMem= 4194304 cpu:

29、0.0 (Enter C:G03Wl502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDI