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´ó¼ÒºÃ£¬ÏÂÃæÊÇÎÒµÄÊäÈëÎļþºÍÊä³öÎļþµÄÖ÷Òª²¿·Ö£¬²»ÖªÄÄÀï³ö´íÁË£¬Çó°ïæ %chk=1.3chk %mem=200MW %nproc=2 #p b3lyp/genecp opt scrf=(PCM,solvent=acetone,read) scf=(maxcycle=500) Title Card Required 0 1 Pt -0.75816200 -0.01891100 -0.02615200 I -3.38676200 -0.78458800 -0.04375200 I -0.00785900 -2.59784900 0.05270300 P 1.39223500 0.64166800 -0.02011700 N -1.15483000 2.08609700 -0.05906800 N 1.17026500 2.35380900 -0.11958100 H 1.95342200 2.98809400 -0.04322800 C -2.39279200 2.62726300 -0.04016400 H -3.20476000 1.91177400 -0.02950100 C -2.61700500 3.98991000 -0.03171700 H -3.63253500 4.36205600 -0.01562200 C -1.51755600 4.84999400 -0.04041800 H -1.65303000 5.92533000 -0.03026400 C -0.24440200 4.31424300 -0.06334500 H 0.63257200 4.94979100 -0.07277900 C -0.08583900 2.91960600 -0.07611100 C 2.48908700 0.27343900 -1.43292900 C 2.47863000 1.08851400 -2.57147900 H 1.85898900 1.97670800 -2.59865200 C 3.25756000 0.75598900 -3.67718400 H 3.24583700 1.39422200 -4.55331900 C 4.04012400 -0.39691600 -3.66019500 H 4.64169700 -0.65759700 -4.52353900 C 4.04061300 -1.21975400 -2.53496100 H 4.63728500 -2.12449000 -2.52205700 C 3.26868100 -0.89096400 -1.42439900 H 3.26183100 -1.54612800 -0.56245500 C 2.40594700 0.39461200 1.48090900 C 3.76364900 0.74318100 1.50859100 H 4.26128400 1.08713200 0.60853700 C 4.48889700 0.62773400 2.69144800 H 5.53927000 0.89560600 2.70745100 C 3.86710500 0.15853700 3.84864100 H 4.43556000 0.06248800 4.76686000 C 2.51975200 -0.19611000 3.82259500 H 2.03756800 -0.57329300 4.71692700 C 1.78766300 -0.07961500 2.64337300 H 0.74432700 -0.36984000 2.61344000 C H N P 0 6-311++g** **** I Pt 0 lanl2dz **** I Pt 0 lanl2dz Error termination via Lnk1e in d:\GaussianD.O1\l301.exe at Sun Sep 16 12:36:38 2012. Job cpu time: 3 days 2 hours 49 minutes 43.0 seconds. File lengths (MBytes): RWF= 899 Int= 0 D2E= 0 Chk= 30 Scr= 1 |
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4Â¥2012-09-17 21:18:53
tjuZidan
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gmy1990: ½ð±Ò+2 2012-09-18 13:13:19
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2Â¥2012-09-17 13:20:17
lishijunzong
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3Â¥2012-09-17 17:51:59
chaowen1314
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No density basis found on file 724. ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). UA0: Hydrogen 9 has 2 bonds. Keep it explicit at all point on the UA0: potential energy surface to get meaningful results. Error termination via Lnk1e in d:\GaussianD.O1\l301.exe at Sun Sep 16 12:36:38 2012. Job cpu time: 3 days 2 hours 49 minutes 43.0 seconds. File lengths (MBytes): RWF= 899 Int= 0 D2E= 0 Chk= 30 Scr= 1 |
5Â¥2012-09-18 08:37:49













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