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¼¸ºÎ¹¹ÐÍÓÅ»¯±¨´í Çë´ó¼Ò°ïæ¿´ÏÂÊÇʲôÔÒò ÊäÈëÎļþÓõÄÊÇ#p opt=modredundant b3lyp/6-31g(d,p) scfcon=5 scfcyc=100 ÌåϵÓнüÒ»°Ù¸öÔ×Ó Berny optimization. Using GEDIIS/GDIIS optimizer. Eigenvalue 313 is 1.98D-07 should be less than 0.000000 Eigenvector: D533 D537 D80 A273 D538 1 0.64319 -0.51389 0.20413 -0.19301 0.12823 D534 D541 Z23 A276 D19 1 -0.10934 -0.10301 -0.09402 0.09301 0.09038 Eigenvalue 314 is 1.52D-07 should be less than 0.000000 Eigenvector: D535 D80 D533 D540 A279 1 0.74223 0.43759 -0.26267 0.12989 0.11365 D536 A42 D76 A272 D77 1 -0.10973 -0.09381 0.08652 -0.08565 0.08216 NTrRot= 688 NTRed= 1000 NAtoms= 104 NSkip= 688 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /opt/g09b02/g09/l103.exe at Mon Aug 22 22:11:34 2011. Job cpu time: 0 days 22 hours 5 minutes 15.4 seconds. File lengths (MBytes): RWF= 653 Int= 0 D2E= 0 Chk= 71 Scr= 1 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff rdx 000000000000153f, rsp 00007fff01ed83e8, rbp 00007fff01ed89c0 rsi 000000000000000b, rdi 000000000000153f, r8 00002aaaaaabc4a0 r9 0000000000000000, r10 0000000000000000, r11 0000000000000206 r12 0000000000000000, r13 0000000000000000, r14 00007fff01ed8a08 r15 00002aaaad2cdfa8 --- traceback not available »¹ÓÐÒ»¸öÊÇ OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.00023136 RMS(Int)= 0.00037332 Old curvilinear step not converged, using linear step Error imposing constraints Error termination via Lnk1e in /opt/g09b02/g09/l103.exe at Mon Aug 22 23:02:57 2011. Job cpu time: 1 days 1 hours 43 minutes 28.0 seconds. File lengths (MBytes): RWF= 653 Int= 0 D2E= 0 Chk= 71 Scr= 1 Error: segmentation violation |
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