优化杂三蝶烯，确定不了基组？
优化杂三蝶烯（顺势），基组确定不了，求助。（已用过B3LYP，M06/6-31G（d））
结果总是l301出错
Error termination via Lnk1e in /data2/G09/g09/l301.exe at Fri Mar 24 20:58:27 2017
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京公网安备 11010802022153号
这是输入文件
Pt原子太大了。应该用混合机组，给Pt原子单独定义大基组进行计算
%rwf=a1,40gb,a2,20gb
%nosave
%chk=test.chk
%mem=500MB
%nprocshared=12
#p m06/gen
Test
0 1
Pt -2.40140000 -15.91120000 -5.79220000
Cl -1.80980000 -15.53200000 -3.57970000
Cl -2.87550000 -18.12960000 -5.21860000
P -2.26100000 -13.70810000 -6.05940000
P -2.63760000 -16.54180000 -7.91410000
O -4.97420000 -10.20380000 -10.03190000
O -0.73090000 -21.62350000 -10.34350000
N -1.85480000 -10.93010000 -6.33420000
N -3.16930000 -17.47830000 -10.52250000
C -3.07030000 -12.78030000 -7.40400000
C -4.01000000 -13.23110000 -8.31690000
H -4.24000000 -14.13070000 -8.33700000
C -4.61080000 -12.34780000 -9.20170000
H -5.22470000 -12.66200000 -9.82560000
C -4.29810000 -10.99740000 -9.15350000
C -3.35190000 -10.52410000 -8.23400000
H -3.13090000 -9.62240000 -8.20420000
C -2.75350000 -11.42370000 -7.37470000
C -0.59260000 -13.02100000 -6.18870000
C 0.59100000 -13.74720000 -6.12500000
H 0.57540000 -14.67130000 -6.00800000
C 1.79340000 -13.06790000 -6.23630000
H 2.59800000 -13.53300000 -6.18460000
C 1.79260000 -11.69100000 -6.42670000
H 2.60620000 -11.24620000 -6.49850000
C 0.61390000 -10.96070000 -6.51160000
H 0.62940000 -10.04270000 -6.66340000
C -0.57710000 -11.63590000 -6.35910000
C -2.84440000 -12.55390000 -4.74120000
C -3.55320000 -12.84960000 -3.58370000
H -3.79060000 -13.72480000 -3.38050000
C -3.89780000 -11.79700000 -2.73610000
H -4.36280000 -11.97860000 -1.95170000
C -3.56390000 -10.48940000 -3.03980000
H -3.80530000 -9.80400000 -2.45780000
C -2.87790000 -10.19980000 -4.18910000
H -2.64960000 -9.32050000 -4.39420000
C -2.53090000 -11.22990000 -5.04140000
C -4.69510000 -8.79220000 -10.01680000
H -5.24100000 -8.35160000 -10.67000000
H -4.88830000 -8.43930000 -9.14490000
H -3.76850000 -8.64730000 -10.22240000
C -1.95710000 -18.13310000 -8.47420000
C -1.12060000 -19.00620000 -7.79960000
H -0.85210000 -18.80630000 -6.93170000
C -0.67690000 -20.18120000 -8.40870000
H -0.11380000 -20.76260000 -7.94920000
C -1.07960000 -20.48110000 -9.69890000
C -1.89980000 -19.59980000 -10.40690000
H -2.15930000 -19.79570000 -11.27760000
C -2.32050000 -18.43090000 -9.79670000
C -2.01440000 -15.61580000 -9.35580000
C -1.17540000 -14.52440000 -9.38490000
H -0.88480000 -14.14300000 -8.58790000
C -0.76290000 -13.99000000 -10.59840000
H -0.18740000 -13.25760000 -10.61790000
C -1.21470000 -14.55300000 -11.77910000
H -0.96590000 -14.17560000 -12.59370000
C -2.03240000 -15.67290000 -11.76980000
H -2.31810000 -16.05640000 -12.56710000
C -2.41380000 -16.20940000 -10.56730000
C -4.33980000 -16.80920000 -8.47790000
C -5.46780000 -16.62360000 -7.71800000
H -5.40720000 -16.31760000 -6.84120000
C -6.70950000 -16.90100000 -8.29420000
H -7.48870000 -16.75210000 -7.81090000
C -6.78400000 -17.40080000 -9.58350000
H -7.61310000 -17.61500000 -9.94510000
C -5.63640000 -17.58230000 -10.33980000
H -5.69200000 -17.89850000 -11.21220000
C -4.41680000 -17.28650000 -9.78100000
C 0.01060000 -22.60060000 -9.60690000
H 0.12850000 -23.38600000 -10.14730000
H 0.87010000 -22.24160000 -9.37230000
H -0.46820000 -22.83110000 -8.80780000
C H O N Cl 0
6-31g(d)
****
Pt 0
def2-TZVP
****
Pt 0
****
def2-TZVP
这样行的通不？可提上去还是错，Pt 用了def2-TZVP/ecp都错
，
改啦，错误代码
SCF Done: E(RM06) = -4175.66591804 A.U. after 129 cycles
Convg = 0.7112D-03 -V/T = 2.4811
KE= 2.819298158864D+03 PE=-2.873155545092D+04 EE= 1.155381597896D+04
Convergence failure -- run terminated.
Error termination via Lnk1e in /data2/G09/g09/l502.exe at Sat Mar 25 18:12:13 2017.
Job cpu time: 0 days 8 hours 48 minutes 5.2 seconds.
File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 9 Scr= 2
后面那四个*去掉