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±¾ÈËÓÃ#T b3lyp/6-31g(d) freq=Raman guess=indo test¼ÆËãÓÐ77¸öÔ×ӵķÖ×Ó£¨º¬ÓÐÒ»¸öZn£©µÄÀÂü£¬·Ö×Ó¹¹ÐÍÓà b3lyp/6-31g(d)Ô¤ÏÈÓÅ»¯¹ý£¬µ«¼ÆËã½á¹û×ÜÊDZ¨´í¡£³õѧGaussian£¬ ²»ÊǺÜÁ˽⣬´ó¼Ò°ïÎÒ¿´¿´£¬Ð»Ð»ÁË¡£ **** Warning!!: The largest alpha MO coefficient is 0.23868619D+02 Electric field/nuclear overlap derivatives assumed to be zero. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111111 Will reuse 3 saved solutions. Spurious integrated density or basis function: NE= 350 NElCor= 0 El error=8.80D-04 rel=2.51D-06 Tolerance=1.00D-03 Shell 117 absolute error=3.03D-02 Tolerance=1.20D-02 Shell 117 signed error=3.03D-02 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. Error termination via Lnk1e in C:\G09W\l1002.exe at Fri Mar 07 03:36:55 2014. Job cpu time: 0 days 12 hours 16 minutes 8.0 seconds. File lengths (MBytes): RWF= 2125 Int= 0 D2E= 0 Chk= 11 Scr= 1 |
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