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zhaoyuanting

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虫号: 861444
注册: 2009-10-01
性别: MM
专业: 金属材料的磨损与磨蚀

[交流] 【求助】请哪位大侠帮忙算下这几个程序已有7人参与

本人电脑太慢，请高手帮忙算一下，一共三个程序，算完可直接把out文件发到我的邮箱zhaoyuanting1988@163.com
万分感谢！

第一个：
% chk=BAr(CH3)2H.chk
# B3LYP/gen opt(ef maxcycle=300) scf(maxcycle=300) nosymm
freq

BASIS="DZVP (DFT Orbital)" B(CH3)Ar2H optimize

  0 1
Ar1
B2 1 R2
C3 2 R3 1 A3
C4 2 R4 1 A4 3 D4
X5 1 R5 2 A5 3 D5
H6 1 R6 5 A6 2 D6
H7 3 R7 2 A7 1 D7
H8 3 R7 2 A7 7 D8
H9 3 R7 2 A7 7 -D8
H10 4 R7 2 A7 1 D9
H11 4 R7 2 A7 10 D10
H12 4 R7 2 A7 10 -D10
Variables
R2=1.49
R3=1.2325015
R4=1.33002
R5=1.0
R6=1.356
R7=1.05
A3=120.
A4=120.
A5=90.
A6=90.
A7=112.
D4=180.
D5=0.
D6=180.
D7=80.
D8=120.
D9=110.
D10=120.

H,0
6-311G++(d,p)
****
B,0
6-311G++(d,p)
****
C,0
6-311G++(d,p)
****
AR  0
S  13  1.00
   545000.000       0.455828000E-04
   81640.0000       0.354108000E-03
   18580.0000       0.185797000E-02
   5261.00000       0.776851000E-02
   1717.00000       0.274232000E-01
   619.900000       0.823836000E-01
   241.600000       0.201230000
   99.7900000       0.356781000
   43.1500000       0.349563000
   19.1400000       0.118266000
   7.48800000       0.560190000E-02
   3.20500000       0.483473000E-03
   0.520400000       0.292025000E-04
S  13  1.00
   545000.000       -0.129551000E-04
   81640.0000       -0.100428000E-03
   18580.0000       -0.529583000E-03
   5261.00000       -0.221396000E-02
   1717.00000       -0.796845000E-02
   619.900000       -0.245803000E-01
   241.600000       -0.657798000E-01
   99.7900000       -0.137942000
   43.1500000       -0.201630000
   19.1400000       -0.412834000E-01
   7.48800000       0.484680000
   3.20500000       0.579224000
   0.520400000       -0.727553000E-02
S  13  1.00
   545000.000       0.404990000E-05
   81640.0000       0.313691000E-04
   18580.0000       0.165646000E-03
   5261.00000       0.691662000E-03
   1717.00000       0.249790000E-02
   619.900000       0.771074000E-02
   241.600000       0.208714000E-01
   99.7900000       0.443965000E-01
   43.1500000       0.680224000E-01
   19.1400000       0.141350000E-01
   7.48800000       -0.207489000
   3.20500000       -0.425045000
   0.520400000       0.733627000
S 1  1.00
   1.19600000       1.00000000
S 1  1.00
   0.195400000       1.00000000
P 7  1.00
   761.800000       0.236976000E-02
   180.200000       0.190199000E-01
   57.5000000       0.880807000E-01
   21.2400000       0.256377000
   8.38800000       0.438711000
   3.41600000       0.347569000
   0.452300000       -0.523882000E-02
P 7  1.00
   761.800000       -0.667211000E-03
   180.200000       -0.532717000E-02
   57.5000000       -0.255494000E-01
   21.2400000       -0.757197000E-01
   8.38800000       -0.141133000
   3.41600000       -0.932768000E-01
   0.452300000       0.562450000
P 1  1.00
   1.20600000       1.00000000
P 1  1.00
   0.154500000       1.00000000
D 1  1.00
   0.410000000       1.00000000
D 1  1.00
   1.25400000       1.00000000
F 1  1.00
   0.890000000       1.00000000
S 1  1.00
   0.685000000E-01    1.00000000
P 1  1.00
   0.487000000E-01    1.00000000
D 1  1.00
   0.169000000       1.00000000
F 1  1.00
   0.406000000       1.00000000
****
第二个：
% chk=C6H6.chk
# B3LYP/6-311++G(d,p) opt(ef maxcycle=300) scf(maxcycle=300) nosymm
freq

BASIS="6-311G++(d,p)" C6H6 optimize

0 1
C1,
C2,1,R2
C3,2,R3,1,A1,
C4,3,R4,2,A1,1,D1,0,
C5,4,R5,3,A1,2,D1,0,
C6,5,R6,4,A1,3,D1,0,
H7,1,R7,2,A2,3,D2,0,
H8,2,R8,3,A2,4,D2,0,
H9,3,R9,4,A2,5,D2,0,
H10,4,R10,5,A2,6,D2,0,
H11,5,R11,6,A2,1,D2,0,
H12,6,R12,1,A2,2,D2,0,
   Variables:
R2=1.30
R3=1.30
R4=1.30
R5=1.30
R6=1.30
R7=1.0594
R8=1.0594
R9=1.0594
R10=1.0594
R11=1.0594
R12=1.0594
A1=120.0
A2=120.0
D1=0.
D2=0.

H  0
6-311G++(d,p)
****
C  0
6-311G++(d,p)
****
第三个：
% chk=HXeC6H5.chk
# B3LYP/gen opt(ef maxcycle=300) scf(maxcycle=300) nosymm
freq

BASIS="DZVP (DFT Orbital)" HXeC6H5 optimize

0 1
Xe1
X2,1,R2
H3,1,R3,2,A3
C4,1,R4,2,A4,3,D4,0
C5,4,R5,1,A5,2,D5,0
C6,5,R6,4,A6,1,D6,0
C7,6,R5,5,A6,4,D7,0
C8,7,R6,6,A6,5,D7,0
C9,8,R5,7,A6,6,D7,0
H10,5,R10,4,A10,1,D10,0
H11,6,R10,5,A11,4,D11
H12,7,R10,6,A11,5,D11
H13,8,R10,7,A11,6,D11
H14,9,R10,4,A11,1,D14
   Variables:
R2=1.0530
R3=1.7221
R4=2.25048
R5=1.2849
R6=1.3305
R10=1.0594
A3=90.0
A4=90.0
A5=120.0
A6=120.0
A10=120.0
A11=120.
D4=180.
D5=0.
D6=180.
D7=0.
D10=0.0
D11=180.
D14=0.

H  0
6-311G++(d,p)
****
C  0
6-311G++(d,p)
****
XE  0
S 9  1.00
   6456.40000       0.250000000E-03
   974.061000       0.163000000E-02
   214.429000       0.473300000E-02
   31.3308000       -0.336990000E-01
   19.6130000       0.243931000
   8.88609000       -0.764653000
   2.32508000       0.900794000
   1.18422000       0.441513000
   0.921780000E-01    0.851000000E-03
S 9  1.00
   6456.40000       -0.130000000E-03
   974.061000       -0.885000000E-03
   214.429000       -0.235800000E-02
   31.3308000       0.729100000E-02
   19.6130000       -0.926390000E-01
   8.88609000       0.353795000
   2.32508000       -0.615830000
   1.18422000       -0.413060000
   0.921780000E-01    0.142337000
S 1  1.00
   0.426854000       1.00000000
S 1  1.00
   0.201645000       1.00000000
S 1  1.00
   0.114300000       1.00000000
P 9  1.00
   191.170000       0.765000000E-03
   22.5178000       0.369520000E-01
   10.0604000       -0.280688000
   5.55762000       0.142717000
   2.69625000       0.635654000
   1.30764000       0.393257000
   0.530675000       0.410560000E-01
   0.222461000       -0.225100000E-02
   0.868810000E-01    0.774000000E-03
P 9  1.00
   191.170000       -0.329000000E-03
   22.5178000       -0.127810000E-01
   10.0604000       0.108274000
   5.55762000       -0.720510000E-01
   2.69625000       -0.284580000
   1.30764000       -0.185205000
   0.530675000       0.358336000
   0.222461000       0.588394000
   0.868810000E-01    0.257245000
P 1  1.00
   0.695300000       1.00000000
P 1  1.00
   0.113500000       1.00000000
D 7  1.00
   142.971000       0.736000000E-03
   41.3057000       0.537200000E-02
   10.9222000       -0.288270000E-01
   6.82408000       0.119910000
   3.66696000       0.332464000
   1.98289000       0.389209000
   1.05399000       0.248359000
D 1  1.00
   0.529903000       1.00000000
D 1  1.00
   0.219200000       1.00000000
F 1  1.00
   0.477900000       1.00000000
S 1  1.00
   0.476000000E-01    1.00000000
P 1  1.00
   0.420000000E-01    1.00000000
D 1  1.00
   0.917000000E-01    1.00000000
F 1  1.00
   0.228700000       1.00000000
****

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