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8.000000E-01 1.0000000E+00 **** 51 0 S 6 1.000 1.35753496820E+04 2.2245814352E-04 2.0352333680E+03 1.7232738252E-03 4.6322562359E+02 8.9255715314E-03 1.3120019598E+02 3.5727984502E-02 4.2853015891E+01 1.1076259931E-01 1.5584185766E+01 2.4295627626E-01 S 2 1.000 6.2067138508E+00 4.1440263448E-01 2.5764896527E+00 2.3744968655E-01 S 1 1.000 5.7696339419E-01 1.0000000E+00 S 1 1.000 2.2972831358E-01 1.0000000E+00 S 1 1.000 9.5164440028E-02 1.0000000E+00 P 4 1.000 3.4697232244E+01 5.3333657805E-03 7.9582622826E+00 3.5864109092E-02 2.3780826883E+00 1.4215873329E-01 8.1433208183E-01 3.4270471845E-01 P 1 1.000 2.8887547253E-01 4.6445822433E-01 P 1 1.000 1.0056823671E-01 2.4955789874E-01 D 1 1.000 1.09700000E+00 1.0000000E+00 D 1 1.000 3.1800000E-01 1.0000000E+00 F 1 1.000 7.6100000E-01 1.0000000E+00 **** 52 0 S 6 1.000 2.70323826310E+04 2.1726302465E-04 4.0523871392E+03 1.6838662199E-03 9.2232722710E+02 8.7395616265E-03 2.6124070989E+02 3.5239968808E-02 8.5354641351E+01 1.1153519115E-01 3.1035035245E+01 2.5588953961E-01 S 2 1.000 1.2260860728E+01 3.9768730901E-01 4.9987076005E+00 2.4627849430E-01 S 1 1.000 1.1703108158E+00 1.0000000E+00 S 1 1.000 4.6474740994E-01 1.0000000E+00 S 1 1.000 1.8504536357E-01 1.0000000E+00 S 1 1.000 7.0288026270E-02 1.0000000E+00 P 4 1.000 6.3274954801E+01 6.0685103418E-03 1.4627049379E+01 4.1912575824E-02 4.4501223456E+00 1.6153841088E-01 1.5275799647E+00 3.5706951311E-01 P 1 1.000 5.2935117943E-01 4.4794207502E-01 P 1 1.000 1.7478421270E-01 2.4446069663E-01 P 1 1.000 5.1112745706E-02 1.0000000E+00 D 1 1.000 2.31400000E+00 1.0000000E+00 D 1 1.000 6.4500000E-01 1.0000000E+00 D 1 1.000 1.4696477366E-01 1.0000000E+00 F 1 1.000 1.42800000E+00 1.0000000E+00 **** 53 0 S 6 1.000 2.70323826310E+04 2.1726302465E-04 4.0523871392E+03 1.6838662199E-03 9.2232722710E+02 8.7395616265E-03 2.6124070989E+02 3.5239968808E-02 8.5354641351E+01 1.1153519115E-01 3.1035035245E+01 2.5588953961E-01 S 2 1.000 1.2260860728E+01 3.9768730901E-01 4.9987076005E+00 2.4627849430E-01 S 1 1.000 1.1703108158E+00 1.0000000E+00 S 1 1.000 4.6474740994E-01 1.0000000E+00 S 1 1.000 1.8504536357E-01 1.0000000E+00 S 1 1.000 7.0288026270E-02 1.0000000E+00 P 4 1.000 6.3274954801E+01 6.0685103418E-03 1.4627049379E+01 4.1912575824E-02 4.4501223456E+00 1.6153841088E-01 1.5275799647E+00 3.5706951311E-01 P 1 1.000 5.2935117943E-01 4.4794207502E-01 P 1 1.000 1.7478421270E-01 2.4446069663E-01 P 1 1.000 5.1112745706E-02 1.0000000E+00 D 1 1.000 2.31400000E+00 1.0000000E+00 D 1 1.000 6.4500000E-01 1.0000000E+00 D 1 1.000 1.4696477366E-01 1.0000000E+00 F 1 1.000 1.42800000E+00 1.0000000E+00 **** --Link1-- %NPROCSHARED=32 %LINDAWORKERS=cib73-2:1,cib73-5:1,cib73-6:1,cib73-8:1 %MEM=30000MB %CHK=Ti-DOTA_conf2 #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) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=500,NOSYM,NOVARACC,MAXCYCLE=200) # SP Step 2 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 --Link1-- %NPROCSHARED=32 %LINDAWORKERS=cib73-2:1,cib73-5:1,cib73-6:1,cib73-8:1 %MEM=30000MB %CHK=Ti-DOTA_conf2 #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) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=300,NOSYM,NOVARACC,MAXCYCLE=250) # STABLE=(OPT,RRHF) Step 3 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 --Link1-- %NPROCSHARED=32 %LINDAWORKERS=cib73-2:1,cib73-5:1,cib73-6:1,cib73-8:1 %MEM=30000MB %CHK=Ti-DOTA_conf2 #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) # OPT=(CALCFC,MAXCYCLES=150,TIGHT) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=300,NOSYM,MAXCYCLE=250,CONVER=9) Step 4 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD 0 1 --Link1-- %NPROCSHARED=32 %LINDAWORKERS=cib73-2:1,cib73-5:1,cib73-6:1,cib73-8:1 %MEM=30000MB %CHK=Ti-DOTA_conf2 #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) # SCRF=(SMD,SOLVENT=WATER) # CPHF=(GRID=FINEGRID) # SCF=(VSHIFT=300,NOSYM,MAXCYCLE=250) # FREQ Step 5 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD 0 1