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ÊäÈëÎļþ£º%chk=reaction.chk %nprocshared=12 # opt=(qst2,noeigen,tight) freq b3lyp/6-31g nosymm scf(maxcyc=1000,xqc)geom=connectivity reaction 0 3 H -1.21313100 7.72309900 13.36913200 H 1.38744800 7.48858100 9.89856300 Si 0.39816500 11.68705700 9.04127800 H -0.69286800 11.40923300 13.89914700 H -0.14077200 9.44119300 8.58235800 Si -0.27372200 9.66643100 12.34335700 H 3.97424900 9.72206000 11.43142700 H 0.80019200 13.20773700 7.28189500 H -1.57154700 10.23217100 10.42222100 Si 1.63376600 9.62409100 10.97756600 H -1.22043600 12.54726900 10.48080800 O 1.33289200 8.44572500 9.73947100 O -0.62738800 12.82849000 9.75729300 O -0.59301000 8.02699200 12.68555100 O 1.12347300 12.39709600 7.70278800 O -1.46232700 10.46806100 11.37594100 O 3.11615100 9.42038800 11.77270700 O -0.58690700 10.30312700 8.73350500 O -0.25190200 10.54926500 13.80251300 O 1.60077700 11.07093700 10.07028000 1 14 1.0 2 12 1.0 3 13 1.5 15 1.5 18 1.0 20 1.5 4 19 1.0 5 18 1.0 6 10 1.0 14 1.5 16 1.0 19 1.5 7 17 1.0 8 15 1.0 9 16 1.0 10 12 1.0 17 1.5 20 1.5 11 13 1.0 12 13 14 15 16 17 18 19 20 Si3O9H8 0 3 H -1.21300000 7.72300000 13.36900000 H 1.38700000 7.48900000 9.89900000 Si 0.39800000 11.68700000 9.04100000 H -0.69300000 11.40900000 13.89900000 H -0.14100000 9.44100000 8.58200000 Si -0.27400000 9.66600000 12.34300000 H 3.97400000 9.72200000 11.43100000 H 0.80000000 13.20800000 7.28200000 H -1.57200000 10.23200000 10.42200000 Si 1.63400000 9.62400000 10.97800000 H -1.22000000 12.54700000 10.48100000 O 1.33300000 8.44600000 9.73900000 O -0.62700000 12.82800000 9.75700000 O -0.59300000 8.02700000 12.68600000 O 1.12300000 12.39700000 7.70300000 O -1.46200000 10.46800000 11.37600000 O 3.11600000 9.42000000 11.77300000 O -0.58700000 10.30300000 8.73400000 O -0.25200000 10.54900000 13.80300000 O 0.02390000 11.15330000 10.87700000 1 14 1.0 2 12 1.0 3 13 1.0 15 1.0 18 1.0 20 1.0 4 19 1.0 5 18 1.0 6 14 1.0 16 1.0 19 1.0 7 17 1.0 8 15 1.0 9 16 1.0 10 12 1.0 17 1.0 11 13 1.0 12 13 14 15 16 17 18 19 20 ´íÎóÏÔʾ£º SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Error termination request processed by link 9999. Error termination via Lnk1e in /home/liumeng/g09/l9999.exe at Tue May 12 19:09:41 2015. Job cpu time: 0 days 0 hours 32 minutes 44.3 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= ²éÁËlogÎļþ£¬Ã»ÓÐNstep¹Ø¼ü´Ê ¸ÃÈçºÎÐÞ¸ÄÄØ£¿£¿£¿ |
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