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kexue001

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专业: 理论和计算化学

[求助] 找过渡态，计算出现l716错误

输入命令 # opt=(calcfc,qst2) freq=noraman ub3lyp/6-311++g(d,p)

出错信息：---------------------------------------------------------------------------------
            Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------

   Atom          a.u. MegaHertz Gauss  10(-4) cm-1       Axes

            Baa -0.0003 -0.035 -0.013 -0.012  1.0000  0.0000  0.0000
   1 C(13)  Bbb -0.0003 -0.035 -0.012 -0.012  0.0000  0.9905  0.1376
            Bcc    0.0005    0.070    0.025    0.023  0.0000 -0.1376  0.9905

            Baa -0.0004 -0.060 -0.021 -0.020  0.0000  0.9907  0.1360
   2 C(13)  Bbb -0.0004 -0.056 -0.020 -0.019  1.0000  0.0000  0.0000
            Bcc    0.0009    0.116    0.041    0.039  0.0000 -0.1360  0.9907

            Baa -0.0005 -0.062 -0.022 -0.021  1.0000  0.0000  0.0000
   3 C(13)  Bbb -0.0005 -0.061 -0.022 -0.020  0.0000  1.0000  0.0000
            Bcc    0.0009    0.123    0.044    0.041  0.0000  0.0000  1.0000

            Baa -0.0004 -0.060 -0.021 -0.020  0.0000  0.9907 -0.1360
   4 C(13)  Bbb -0.0004 -0.056 -0.020 -0.019  1.0000  0.0000  0.0000
            Bcc    0.0009    0.116    0.041    0.039  0.0000  0.1360  0.9907

            Baa -0.0003 -0.035 -0.013 -0.012  1.0000  0.0000  0.0000
   5 C(13)  Bbb -0.0003 -0.035 -0.012 -0.012  0.0000  0.9905 -0.1376
            Bcc    0.0005    0.070    0.025    0.023  0.0000  0.1376  0.9905

            Baa -0.0002 -0.030 -0.011 -0.010  0.0000  1.0000  0.0000
   6 C(13)  Bbb -0.0002 -0.027 -0.010 -0.009  1.0000  0.0000  0.0000
            Bcc    0.0004    0.057    0.020    0.019  0.0000  0.0000  1.0000

            Baa -0.0002 -0.112 -0.040 -0.037  0.0000  0.9732  0.2298
   7 H(1) Bbb -0.0002 -0.111 -0.040 -0.037  1.0000  0.0000  0.0000
            Bcc    0.0004    0.223    0.080    0.075  0.0000 -0.2298  0.9732

            Baa -0.0005 -0.277 -0.099 -0.092  0.0000  0.9576  0.2882
   8 H(1) Bbb -0.0005 -0.269 -0.096 -0.090  1.0000  0.0000  0.0000
            Bcc    0.0010    0.546    0.195    0.182  0.0000 -0.2882  0.9576

            Baa -0.0008 -0.428 -0.153 -0.143  1.0000  0.0000  0.0000
   9 H(1) Bbb -0.0008 -0.426 -0.152 -0.142  0.0000  1.0000  0.0000
            Bcc    0.0016    0.854    0.305    0.285  0.0000  0.0000  1.0000

            Baa -0.0005 -0.277 -0.099 -0.092  0.0000  0.9576 -0.2882
10 H(1) Bbb -0.0005 -0.269 -0.096 -0.090  1.0000  0.0000  0.0000
            Bcc    0.0010    0.546    0.195    0.182  0.0000  0.2882  0.9576

            Baa -0.0002 -0.112 -0.040 -0.037  0.0000  0.9732 -0.2298
11 H(1) Bbb -0.0002 -0.111 -0.040 -0.037  1.0000  0.0000  0.0000
            Bcc    0.0004    0.223    0.080    0.075  0.0000  0.2298  0.9732

            Baa -0.0002 -0.082 -0.029 -0.027  0.0000  1.0000  0.0000
12 H(1) Bbb -0.0002 -0.082 -0.029 -0.027  1.0000  0.0000  0.0000
            Bcc    0.0003    0.164    0.059    0.055  0.0000  0.0000  1.0000

            Baa -0.0150    1.085    0.387    0.362  0.0000  0.0000  1.0000
13 O(17)  Bbb    0.0075 -0.542 -0.193 -0.181  0.0000  1.0000  0.0000
            Bcc    0.0075 -0.544 -0.194 -0.181  1.0000  0.0000  0.0000

            Baa -0.1472 -19.109 -6.819 -6.374  0.0000  1.0000  0.0000
14 Sc(45) Bbb -0.1469 -19.070 -6.805 -6.361  1.0000  0.0000  0.0000
            Bcc    0.2941 38.179 13.623 12.735  0.0000  0.0000  1.0000

---------------------------------------------------------------------------------

Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1       6          0.000000000 -0.000003263 0.000003426
   2       6          0.000000000 -0.000000132 -0.000004114
   3       6          0.000000000 0.000000000 0.000013569
   4       6          0.000000000 0.000000132 -0.000004114
   5       6          0.000000000 0.000003263 0.000003426
   6       6          0.000000000 0.000000000 0.000001389
   7       1          0.000000000 0.000002551 -0.000002349
   8       1          0.000000000 0.000002418 0.000004235
   9       1          0.000000000 0.000000000 -0.000006693
   10       1          0.000000000 -0.000002418 0.000004235
   11       1          0.000000000 -0.000002551 -0.000002349
   12       1          0.000000000 0.000000000 -0.000004838
   13       8          0.000000000 0.000000000 0.000001248
   14    21          0.000000000 0.000000000 -0.000007072
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000013569 RMS    0.000003295
LAPACK or BLAS routine DLASCL set Info=       -4.
Bad arguments to LAPack or BLAS routine.
Error termination via Lnk1e in C:\G09W\l716.exe at Mon May 27 16:50:18 2013.
Job cpu time:  0 days  0 hours 49 minutes 40.0 seconds.
File lengths (MBytes):  RWF= 141 Int=    0 D2E=    0 Chk=    2 Scr=    1
求助怎么改

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