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ÔÚÕ¾ÄÚËÑË÷¹ýÀàËÆµÄÌû×Ó£¬¿ÉÊÇÎÒµÄforce²¿·ÖûÓгö´í£¬¶øÇҽṹҲÎÞÖØµþÏÖÏó£¬Ìù³öÊä³öÎļþ£¬Çë´ó¼Ò°ïæ¿´¿´ÄÇ¿é³ö´íÁË£º Cycle 14 Pass 1 IDiag 1: E= -3570.20709518779 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3570.20709518781 IErMin=14 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 7.18D-14 BMatP= 3.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.259D-03 0.573D-04 0.188D-03 0.307D-03 0.848D-03 Coeff-Com: 0.175D-02-0.210D-02-0.757D-02-0.277D-01-0.223D-02 0.901D-01 Coeff-Com: 0.344D+00 0.602D+00 Coeff: 0.196D-03-0.259D-03 0.573D-04 0.188D-03 0.307D-03 0.848D-03 Coeff: 0.175D-02-0.210D-02-0.757D-02-0.277D-01-0.223D-02 0.901D-01 Coeff: 0.344D+00 0.602D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=1.24D-07 DE= 2.18D-11 OVMax= 4.90D-07 SCF Done: E(RB3LYP) = -3570.20709519 A.U. after 14 cycles Convg = 0.5248D-08 -V/T = 2.0567 KE= 3.378642713163D+03 PE=-1.189112513900D+04 EE= 3.196316881924D+03 Leave Link 502 at Fri Jul 8 10:31:07 2011, MaxMem= 536870912 cpu: 374.3 (Enter /home/gaussian09//g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2145 NPrTT= 17503 LenC2= 1857 LenP2D= 9062. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Fri Jul 8 10:31:10 2011, MaxMem= 536870912 cpu: 21.8 (Enter /home/gaussian09//g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 8 10:31:11 2011, MaxMem= 536870912 cpu: 0.3 (Enter /home/gaussian09//g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Leave Link 703 at Fri Jul 8 10:31:21 2011, MaxMem= 536870912 cpu: 76.6 (Enter /home/gaussian09//g09/l716.exe) Dipole = 2.72659136D+00 2.80945444D+00 1.37610432D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 79 0.000223414 -0.000486858 -0.000043733 2 79 -0.000076034 0.004985668 -0.001196821 3 17 -0.000128369 0.000830835 -0.000248672 4 17 -0.008902340 -0.005187146 0.004740780 5 17 0.004749430 -0.002389112 -0.001567312 6 17 0.000202909 -0.000148148 0.000515591 7 17 0.000230836 -0.000125757 -0.000288935 8 17 -0.000718394 0.000359831 0.000186206 9 6 0.001941602 0.009193833 -0.003382269 10 6 0.002609020 -0.003040588 0.000068966 11 1 -0.000590114 -0.001951965 0.001092275 12 1 0.000950098 -0.000712623 -0.000790905 13 17 0.000555702 0.001348306 -0.000335143 14 1 -0.001047760 -0.002676275 0.001249973 ------------------------------------------------------------------- Cartesian Forces: Max 0.009193833 RMS 0.002773648 Leave Link 716 at Fri Jul 8 10:31:21 2011, MaxMem= 536870912 cpu: 0.3 (Enter /home/gaussian09//g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. ÏÈллÁË£¡ |
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