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1.0000000E+00 **** 52 0 S 3 1.000 1.30100000E+01 1.96850E-02 1.9620000E+00 1.379770E-01 4.446000E-01 4.781480E-01 S 1 1.000 1.220000E-01 1.0000000E+00 P 1 1.000 7.270000E-01 1.0000000E+00 **** 53 0 S 3 1.000 1.30100000E+01 1.96850E-02 1.9620000E+00 1.379770E-01 4.446000E-01 4.781480E-01 S 1 1.000 1.220000E-01 1.0000000E+00 P 1 1.000 7.270000E-01 1.0000000E+00 **** 54 0 S 3 1.000 1.30100000E+01 1.96850E-02 1.9620000E+00 1.379770E-01 4.446000E-01 4.781480E-01 S 1 1.000 1.220000E-01 1.0000000E+00 P 1 1.000 7.270000E-01 1.0000000E+00 **** 55 0 S 3 1.000 1.30100000E+01 1.96850E-02 1.9620000E+00 1.379770E-01 4.446000E-01 4.781480E-01 S 1 1.000 1.220000E-01 1.0000000E+00 P 1 1.000 7.270000E-01 1.0000000E+00 **** 56 0 S 3 1.000 1.30100000E+01 1.96850E-02 1.9620000E+00 1.379770E-01 4.446000E-01 4.781480E-01 S 1 1.000 1.220000E-01 1.0000000E+00 P 1 1.000 7.270000E-01 1.0000000E+00 **** 57 0 S 3 1.000 1.30100000E+01 1.96850E-02 1.9620000E+00 1.379770E-01 4.446000E-01 4.781480E-01 S 1 1.000 1.220000E-01 1.0000000E+00 P 1 1.000 7.270000E-01 1.0000000E+00 **** 58 0 S 3 1.000 1.30100000E+01 1.96850E-02 1.9620000E+00 1.379770E-01 4.446000E-01 4.781480E-01 S 1 1.000 1.220000E-01 1.0000000E+00 P 1 1.000 7.270000E-01 1.0000000E+00 **** 59 0 S 3 1.000 1.30100000E+01 1.96850E-02 1.9620000E+00 1.379770E-01 4.446000E-01 4.781480E-01 S 1 1.000 1.220000E-01 1.0000000E+00 P 1 1.000 7.270000E-01 1.0000000E+00 **** 1 0 ECP28MDF 4 28 G-Komponente 1 2 1.000000E+00 0.000000E+00 S-G 2 2 1.1500590E+01 2.09786493E+02 2 5.068575E+00 3.0214307E+01 P-G 4 2 1.0532634E+01 4.8751244E+01 2 1.0192010E+01 9.7496529E+01 2 4.734892E+00 7.860188E+00 2 4.509065E+00 1.5329751E+01 D-G 4 2 8.877977E+00 2.6967506E+01 2 8.766122E+00 4.0432303E+01 2 3.170196E+00 3.340758E+00 2 3.228851E+00 5.256352E+00 F-G 2 2 7.820249E+00 -8.847525E+00 2 7.839647E+00 -1.1835518E+01 --Link1-- %NPROCSHARED=40 %MEM=171000MB %CHK=RuCl2SIMes_TSBHElim #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCF=(VSHIFT=500,CONVER=9,NOSYM,NOVARACC,MAXCYCLE=200) # SP Step 2 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 0 1 --Link1-- %NPROCSHARED=40 %MEM=171000MB %CHK=RuCl2SIMes_TSBHElim #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCF=(VSHIFT=300,CONVER=9,NOSYM,NOVARACC,MAXCYCLE=250) # STABLE=(OPT,RRHF) Step 3 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 0 1 --Link1-- %NPROCSHARED=40 %MEM=171000MB %CHK=RuCl2SIMes_TSBHElim #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE # IOP(1/8=2) # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # OPT=(RECALCFC=30,MAXCYCLES=150,TS,NOLINEAR,NOEIGENTEST,TIGHT) # CPHF=(GRID=FINEGRID) # SCF=(VSHIFT=300,CONVER=9,NOSYM,MAXCYCLE=250,NOVARACC) Step 4 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 0 1 --Link1-- %NPROCSHARED=40 %MEM=171000MB %CHK=RuCl2SIMes_TSBHElim #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # CPHF=(GRID=FINEGRID) # SCF=(VSHIFT=300,CONVER=9,NOSYM,MAXCYCLE=250,NOVARACC) # FREQ Step 5 - GeomOpt (TS) PBEPBE-GD3MBJ modDZ 0 1