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liuxianlv金蟲(chóng) (正式寫(xiě)手)
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【求助】GV打開(kāi)高斯out文件的小問(wèn)題 已有5人參與
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輸入文件如下： %nprocshared=4 %rwf=LOC1,2000MB,LOC2,2000MB,LOC3,2000MB,LOC4,2000MB,LOC5,2000MB,LOC6,2000MB,LOC7, 2000MB,LOC8, 2000MB %mem=200MW #p opt freq b3lyp/6-31g(d) geom=connectivity Title Card Required 1 1 C 2.13832500 0.12047400 -0.00001400 N 4.05796600 -0.83950900 -0.00000600 N 4.31886500 0.43367100 0.00004800 N 2.72269200 -1.07205700 -0.00006100 N 3.12072500 1.05059300 -0.00003600 H 3.04633000 2.05862400 0.00036900 N 0.80879400 0.48452100 0.00006400 C -0.06787800 -0.46262000 -0.00002800 H 0.23996800 -1.51439600 -0.00016000 C -1.50267100 -0.19962900 -0.00001800 C -2.01543000 1.11122300 -0.00004300 C -2.39277200 -1.28692100 0.00003400 C -3.38863400 1.32224100 -0.00003500 H -1.31927300 1.94350400 -0.00008600 C -3.76930100 -1.07175200 0.00004400 H -1.99818100 -2.30025900 0.00004300 C -4.26809500 0.23228600 0.00001500 H -3.78101500 2.33533800 -0.00008000 H -4.45103200 -1.91734500 0.00007700 H -5.34135100 0.40219200 0.00002400 H 0.53399946 1.44602396 0.00018720 1 4 1.5 5 1.5 7 1.5 2 3 1.5 4 1.0 3 5 1.0 4 5 6 1.0 6 7 8 2.0 21 1.0 8 9 1.0 10 1.0 9 10 11 1.5 12 1.5 11 13 1.5 14 1.0 12 15 1.5 16 1.0 13 17 1.5 18 1.0 14 15 17 1.5 19 1.0 16 17 20 1.0 18 19 20 21 結(jié)果正常結(jié)束并且優(yōu)化4個(gè)YES，頻率全為正。但是用GV打開(kāi)時(shí)會(huì)出現(xiàn)以下警告，OK后能打開(kāi)，哪位知道是啥問(wèn)題不？謝謝！同時(shí)計(jì)算的其他分子沒(méi)這問(wèn)題，只有這一個(gè)有這樣，重算了一下仍然如此。我算的是質(zhì)子化的分子所以電荷為1。在XP平臺(tái)下高斯03W.  [ Last edited by yjcmwgk on 2010-8-3 at 12:54 ] |
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gyli
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2樓2010-07-27 13:42:27
liuxianlv
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謝謝，正常結(jié)束看不出問(wèn)題呢。 Leave Link 103 at Thu Jul 22 14:33:26 2010, MaxMem= 209715200 cpu: 0.0 (Enter C:\G03W\l9999.exe) 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H8N5(1+)|PCUSER|22-Jul-2010|0||#P GEOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Title Card Required||1,1|C,2.1953296085,0.1646230141,0.0000300708|N,3.99061 64799,-0.9714206602,0.0000320793|N,4.3710565759,0.2614847561,0.0000001 432|N,2.63422076,-1.0708310795,0.0000415|N,3.2401435695,1.0138649245,0 .0000131788|H,3.3112567402,2.0250368826,0.0000495673|N,0.8393662845,0. 5202808999,0.0000163825|C,-0.1265974296,-0.3875789609,-0.0000081184|H, 0.2377296457,-1.4128400307,-0.000022665|C,-1.5211090466,-0.135823485,- 0.0000155712|C,-2.0979422684,1.1630693731,-0.0000003114|C,-2.367437931 4,-1.2766481763,-0.0000380628|C,-3.4724929942,1.3040273307,-0.00000664 31|H,-1.4780278366,2.056173034,0.0000142541|C,-3.745729263,-1.12270388 13,-0.0000440226|H,-1.9268991987,-2.2696711185,-0.0000501743|C,-4.2960 166436,0.1633442338,-0.000027899|H,-3.9181211164,2.2932063128,0.000004 6838|H,-4.3914016463,-1.9944171775,-0.0000610523|H,-5.3750991932,0.285 9538469,-0.0000321082|H,0.6047127278,1.5090496754,0.0000378545||Versio n=x86-Win32-G03RevB.01|State=1-A|HF=-583.1099794|RMSD=3.116e-009|RMSF= ...................................................................................................................................................................................................................................... 000018,-0.00000061,0.00285351,-0.00000016,-0.00000013,0.00862801,0.000 00002,0.00000010,-0.00440346,-0.00000001,-0.00000004,-0.00102113,0.000 00002,0.,-0.00041819,0.,0.00000003,-0.00011244,-0.00000002,0.00000004, 0.00134148,0.,0.00000001,0.00010043,0.,0.,0.00016579,0.,0.,-0.00002455 ,0.,0.,0.00012182,0.,0.,0.00006269,0.,0.,0.00008459,-0.00000102,0.0000 0895,0.01542981||-0.00029377,0.00015697,-0.00000059,0.00000318,-0.0002 3638,0.00000325,-0.00006081,0.00034115,-0.00000434,0.00019185,0.000045 19,-0.00000034,0.00019158,-0.00034852,0.00000130,0.00002649,-0.0000117 3,0.00000139,0.00002763,0.00029647,-0.00000088,-0.00007866,-0.00025203 ,-0.00000002,0.00002992,-0.00000223,0.,0.00007662,0.00010311,-0.000000 05,-0.00011962,0.00001696,0.00000007,-0.00016528,-0.00001950,0.0000000 5,0.00005788,-0.00000849,-0.00000001,0.00001217,-0.00002143,-0.0000000 7,0.00006167,-0.00000878,-0.00000001,0.00003448,0.00000627,0.,0.000002 46,0.00000489,0.,-0.00000803,0.00000401,0.,0.00000081,-0.00000371,-0.0 0000001,0.00000388,0.00001273,0.00000002,0.00000556,-0.00007497,0.0000 0025|||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 46 minutes 18.0 seconds. File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 22 14:33:28 2010. |
3樓2010-07-27 16:17:01
冬天里的驕陽(yáng)
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4樓2010-07-27 18:18:19
liuxianlv
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5樓2010-07-27 21:41:14
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6樓2010-08-03 09:32:56
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