1、 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 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright
2、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). Gauss
3、ian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that wri
4、tten license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause a
5、t DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA contracts under FAR: Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR
6、 52.227-19. - 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 program. By using
7、 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
8、 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. Cossi, G. Scalman
9、i, 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. Austin, R. Cammi, C
10、. 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. Cioslowski, B. B. St
11、efanov, 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-Win32-G03RevB.01
12、 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= 4194304 cpu: 0.0 (Enter
13、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 IAtWgt= 12 12 1 1 1 1
14、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 2.7928460 2.7928460 Leave
15、Link 101 at Mon Dec 22 10: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 4 1 0 -0.911613 0.000000 -0.567136 5 1 0 -0.911613 0.000000 1.881906
16、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 H 2.091078 1.073630 2.449041 3.053188 1.823226 6 6 H 0.000000 Stoichiom
17、etry 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: 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 0.0000
18、00 -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 Leave Link 202 at Mon Dec 22 10:G03Wl301.exe) Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are
19、 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. 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.
20、There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions 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
21、basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7515964359 Hartrees. IExCor= 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 B
22、ig=F Leave Link 301 at Mon Dec 22 10:16 2014, MaxMem= 4194304 cpu:G03Wl302.exe) NPDir=0 NMtPBC= 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
23、2 4 0 7 4 2 NBsUse= 26 1.00D-06 NBFU= 7 0 2 4 0 7 4 2 Precomputing XC quadrature grid using 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:G03Wl303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 22 10:
24、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 orbi
25、tal 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: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
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