B3LYP/6-31G* X HGS MOL-TALOU [1]
1 2-4 II CS Chem Office [2] Molecular Dynamics 1 ChemDraw 2 3 Chem 3D 4 Gaussian Input X
28 27 12 13 26 11 29 14 10 15 25 2 9 27 2 21 7 3 43 7 3 5 Cu 41 Cu 4 10 22 28 H C N a b 2a II X 2b N-C N H OPT=ModRedundant n 1 n 2 r Å n 1 n 2 r
User s Guide Opt ModRedundant [3] #P B3LYP/3-21G OPT=ModRedundant Cu -0.309-9.928-6.504 N 1.943-13.434-6.693 N 0.995-11.263-6.504 H 3.311-13.072-6.784 H -3.794-11.397-7.831 2 9 1.01 4 10 1.01 21 27 1.01 22 28 1.01 1.01 Å ModRedundant 1.01 Å 1.03 Å OPT=ModRedundant Z- Z- 1 [4] 2a 9 #P B3LYP/3-21G OPT Cu 0-0.309-9.928-6.504 N 0 1.943-13.434-6.693 N 0 0.995-11.263-6.504 H 2 1.01 7 121.907 3-17.258 H 0-3.794-11.397-7.831 Z- XYZ
0 2a 15 MOLCAT forceforce force force 1 B3LYP/6-31G* PM3 AM1 2a N PM3 PM3 Zn
#P PM3 OPT=ModRedundant bis(diphenylbiguanidato)copper(ii) ion 0 1 Zn -0.309-9.928-6.504 N 1.943-13.434-6.693 N 0.995-11.263-6.504 H -3.794-11.397-7.831 1 F 3 F 5 F 41 F 43 F OPT=ModRedundant fix F force Z- OPT=Z-Matrix OPT=Z-Matrix Z- force force force force UNIX [5] hpc% g03st UNIX hpc% grep 'Maximum F' Maximum Force 0.027788 0.000450 NO Maximum Force 0.011933 0.000450 NO Maximum Force 0.014145 0.000450 NO Maximum Force 0.017349 0.000450 NO Maximum Force 0.009245 0.000450 NO HF/3-21G 6-31G* PM3
force HF B3LYP hpc% grep 'E(' SCF Done E(UB+HF-LYP) = -2132.17646998 A.U. after 74 cycles SCF Done E(UB+HF-LYP) = -2132.18960780 A.U. after 47 cycles SCF Done E(UB+HF-LYP) = -2132.19936669 A.U. after 51 cycles SCF Done E(UB+HF-LYP) = -2132.20117666 A.U. after 41 cycles SCF Done E(UB+HF-LYP) = -2132.20325013 A.U. after 47 cycles SCF Done E(UB+HF-LYP) = -2132.20349602 A.U. after 43 cycles 3 1 II 2- RHF/6-31G* 69 force force 3205.85 2+ 0.015 エネルギ - (a.u.) 3205.86 3205.87 3205.88 3205.89 3205.90 エネルギー N N Zn N N 0.010 0.005 最大 force (Hartree/Bohr or Radian) 3205.91 1 11 21 31 41 51 61 計算回数 最大 force 0.000 force force force 1
moled MOLCAT [6] MOLCAT moled MOLCAT hpc% moled < Zn 0.000000 0.000000 3.870374 N -0.165710 1.878868 4.956318 N 1.566138-0.714292 4.909605 HF B3LYP post SCF 1 Gaussian 1 5 UNIX tail [4] Optimized Parameters -DE/DX = Optimized Parameters force
force IOP 2/16=1 C s C 1 0.001 Å xy z 0.001 Å #P B3LYP/3-21G OPT IOP(2/16=1) Cu 0.000 0.000 0.001 180 force force ***** Gaussian OPT=CheckCoordinates
OPT=Restart OPT=ReadFC SCF SCF SCF=Restart CHKBAS GEN %CHK=Cubg2.chk #P B3LYP/GEN OPT=(MAXCYC=1) SCF=(RESTART,MAXCYC=500) Cu 0.00011 0.000005-0.001339 Cu 0 6-311G **** N 0 **** OPT MAXCYC SCF MAXCYC SCF SCF 64 SCF restart SCF OPT=Restart MAXCYC OPT=Restart
http//wm.cc.nagoya-u. ac.jp 1 6 force Opt [3] [7] Link 0 %CHK 3 4 Initial command -scrdir Gaussian PID Entering Gaussian System, Link 0=g03 Initial command /opt/apl/sp/g03/l1.exe /large_tmp0/gtmp/gau-760.inp -scrdir=/large_tmp0/gtmp/ Entering Link 1 = /opt/apl/sp/g03/l1.exe PID= 762. Copyright(c)1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. /large_tmp0/gtmp/gau-762.chk hpc% cp /large_tmp0/gtmp/gau-762.chk xxx.chk
OPT=Restart %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(RESTART,MAXCYC=200) GUESS=CHECKPOINT CHKBAS OPT MAXCYC SCF=Restart MAXCYC 100 100 OPT=Restart Gaussian OPT=ReadFC %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(READFC,MAXCYC=100) GEOM=CHECKPOINT GUESS=CHECKPOINT Restart MAXCYC GEOM=CHECKPOINT GUESS=CHECKPOINT
GUESS=CHECKPOINT OPT=ModRedundant force Force OPT=CALCFC OPT=CALCALL CALCFC CALCALL %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(CALCALL,MAXCYC=20) GEOM=CHECKPOINT GUESS=CHECKPOINT 2a GDIIS Generalized Direct Inversion in the Iterative Subspace extrapolation method ReadFC CalcFC CalcAll OPT %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(READFC,GDIIS,MAXCYC=100) GEOM=CHECKPOINT GUESS=CHECKPOINT force IOP 1/8=5 0.1 Bohr 0.1 radian IOP 1/8=101/8=N N 0.01N Bohr
0.01N radian %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(READFC,GDIIS,MAXCYC=100) GEOM=CHECKPOINT GUESS=CHECKPOINT IOP(1/8=5) 1/...,8=5,.../3(1); 1/...,8=5,.../3(-n); 1/ Gaussian Link 103 / / 8= OPT=Restart Gaussian force [1] MOL-TALOUTalous Inc. http//www.talous-world.com/ [2] CS ChemOffice CambridgeSoft Corp. 2006 [3] Æ. Frisch, M. J. Frisch, G. W. Trucks "Gaussian 03 User s Reference", Gaussian, Inc. 2003. http//www.gaussian.com/g_ur/g03mantop.htm [4] "Gaussian 03 1 " Vol. 5 No. 2 169-185 2006 [5] 3
.out.log Gaussian [6] Y. Tsutsui and H. Wasada, Chem. Lett., 517 1995. http//www2.itc.nagoya-u.ac.jp/ sys_riyou/hpc/index.htm MOLCAT [7] http//www.gaussian.com/iops.htm Overlay 1