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AkAFootmanÌú³æ (СÓÐÃûÆø)
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optÓÅ»¯³ö´í Error in internal coordinate system
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ÎÒµÄÊäÈëÎļþ # opt hf/3-21g Title Card Required 0 1 C 0.00000000 0.00000000 0.00000000 N 0.00000000 0.00000000 1.20880806 N 1.18200212 0.00000000 0.25315592 S -1.11911895 0.00000000 -1.38418669 ÊÔ¹ý¸Ä³ÉÄÚ×ø±êµÄÐÎʽ£¬ÊÔ¹ý¸Ä³Éb3lyp/6-311+g(3df)µÄ·½·¨ÁË£¬ ¶¼ÊÇͬÑùµÄError in internal coordinate system. Error termination via Lnk1e in /opt/g09/l103.exe ÎҸijÉopt freq¾Í¿ÉÒÔ¼ÆËãÁË£¬µ«ÊÇÓÅ»¯³öÀ´µÄ½á¹ûcbs¼ÆËã³ö´í£¬ÇëÎÊ´óÉñÊÇʲôÔÒò Êä³ölogµÄ×îºó¼¸ÐУº Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.6684 YYYY= -72.3375 ZZZZ= -305.4186 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.5516 XXZZ= -56.2526 YYZZ= -71.3913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.243429947065D+02 E-N=-1.530941424152D+03 KE= 5.410836918169D+02 Symmetry A1 KE= 4.094009021873D+02 Symmetry A2 KE= 5.302694822707D-97 Symmetry B1 KE= 4.056158226245D+01 Symmetry B2 KE= 9.112120736717D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 12.803 0.000 33.160 0.000 0.000 44.771 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.383766403 0.000000000 0.000000000 2 7 0.173802913 -0.021933804 0.000000000 3 7 0.173802913 0.021933804 0.000000000 4 16 0.036160577 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.383766403 RMS 0.132275385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. NTrRot= -1 NTRed= 6 NAtoms= 4 NSkip= 0 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /opt/g09/l103.exe at Sat Apr 2 12:06:57 2016. Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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