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孟广昊

木虫 (小有名气)

应助: 3 (幼儿园)
金币: 2496.8
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在线: 87.5小时
虫号: 1096170
注册: 2010-09-11
性别: MM
专业: 理论和计算化学

[求助] 请教各位大侠:Gaussian优化Cu-BTC 与噻吩相互作用出错！

请教各位大侠，用Gaussian优化Cu-BTC与噻吩的相互作用出错，Cu-BTC是已经优化好的，没有虚频。噻吩没有优化，直接放进去的。主要是想考察噻吩与Cu原子之间是怎样的相互作用。将Cu-BTC中的原子全部冻结，噻吩不冻结。输入文件、体系结构、报错信息如下，请各位大侠赐教！非常感谢！

%nprocshared=8
%mem=8GB
%chk=newfreezecombine.chk
#p opt=modredundant cam-b3lyp/lanl2dz

mgh1lanl2dz

-8 1
C                -4.41488500 4.43213500 1.22967400
C                -4.89651600 4.91577400 0.00000000
C                -3.42141200 3.43460000 1.22137700
C                -4.41488500 4.43213500 -1.22967400
H                -5.66071900 5.68323700 0.00000000
C                -4.98006700 4.99967300 2.54730100
C                -2.91953100 2.93066200 0.00000000
H                -3.04584400 3.05763000 2.16613000
C                -3.42141200 3.43460000 -1.22137700
C                -4.98006700 4.99967300 -2.54730100
O                -5.89133500 5.91450300 2.44764400
O                -4.50955200 4.52715500 3.64706200
C                -1.85274300 1.85962400 0.00000000
H                -3.04584400 3.05763000 -2.16613000
O                -5.89133500 5.91450300 -2.44764400
O                -4.50955200 4.52715500 -3.64706200
O                -1.40980400 1.41495900 1.13610500
O                -1.40980400 1.41495900 -1.13610500
C                1.85959200 1.85272100 0.00000000
C                2.93050500 2.91963000 0.00000000
O                1.41499600 1.40970700 -1.13610300
O                1.41499600 1.40970700 1.13610300
C                3.43437800 3.42157700 1.22137600
C                3.43437800 3.42157700 -1.22137600
C                4.43179400 4.41517000 1.22967300
H                3.05734600 3.04606900 2.16612900
C                4.43179400 4.41517000 -1.22967300
H                3.05734600 3.04606900 -2.16612900
C                4.91532900 4.89690600 0.00000000
C                4.99927100 4.98041100 2.54730100
C                4.99927100 4.98041100 -2.54730100
H                5.68257900 5.66132300 0.00000000
O                5.91396900 5.89181100 2.44764500
O                4.52677400 4.50987300 3.64706200
O                5.91396900 5.89181100 -2.44764500
O                4.52677400 4.50987300 -3.64706200
C                1.85272600 -1.85984500 0.00000000
C                2.91962800 -2.93075800 0.00000000
O                1.40978400 -1.41516400 -1.13610000
O                1.40978400 -1.41516400 1.13610000
C                3.42159800 -3.43460900 1.22137600
C                3.42159800 -3.43460900 -1.22137600
C                4.41524800 -4.43196700 1.22967300
H                3.04598200 -3.05768400 2.16612900
C                4.41524800 -4.43196700 -1.22967300
H                3.04598200 -3.05768400 -2.16612900
C                4.89696000 -4.91552600 0.00000000
C                4.98056600 -4.99936600 2.54730200
C                4.98056600 -4.99936600 -2.54730200
H                5.66131200 -5.68284000 0.00000000
O                5.89190200 -5.91412800 2.44764700
O                4.50988800 -4.52700800 3.64706200
O                4.50988800 -4.52700800 -3.64706200
O                5.89190200 -5.91412800 -2.44764700
C                -1.86008400 -1.85253700 0.00000000
C                -2.93098300 -2.91945900 0.00000000
O                -1.41543300 -1.40957200 1.13610200
O                -1.41543300 -1.40957200 -1.13610200
C                -3.43478600 -3.42147600 -1.22137600
C                -3.43478600 -3.42147600 1.22137600
C                -4.43205700 -4.41521400 -1.22967400
H                -3.05777800 -3.04594400 -2.16612900
C                -4.43205700 -4.41521400 1.22967400
H                -3.05777800 -3.04594400 2.16612900
C                -4.91552900 -4.89701300 0.00000000
C                -4.99939100 -4.98059900 -2.54730200
C                -4.99939100 -4.98059900 2.54730200
H                -5.68264900 -5.66155900 0.00000000
O                -5.91408100 -5.89200700 -2.44764500
O                -4.52701000 -4.50994500 -3.64706100
O                -5.91408100 -5.89200700 2.44764500
O                -4.52701000 -4.50994500 3.64706100
Cu             -0.00001200 -0.00014400 -1.25326800
Cu             -0.00001200 -0.00014400 1.25326800
C                -0.32360519 -0.79592033 4.08154537
C                1.05362081 -0.79592033 4.08154537
C                1.57899581 0.53634967 4.08154537
C                0.57253581 1.47640267 4.08235537
S                -0.93810019 0.75924567 4.08234737
H                -0.95828019 -1.67987333 4.08103437
H                1.68527081 -1.68606233 4.08129137
H                2.64820481 0.75577367 4.08097337
H                0.71194381 2.55563867 4.08300237

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