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请教群里各位前辈，在用高斯做一个同时缩短两个键长的二维柔性扫描，如图，61号碳原子和54号氧原子,以及60号碳原子和56号氧原子，用results-scan查看正在运行中的log文件，却只显示一维，这是为什么呢？附上输入文件，不知道是否是因为我的输入文件有问题？
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# opt=(modredundant,gdiis), ub3lyp/genecp scf=xqc
Title Card Required
2 6
C 5.12562300 1.60085200 0.11929900
C 6.63649400 -0.02022100 0.21054100
C 5.40694700 -0.60101400 0.25780300
N 4.46631600 0.42504500 0.19920100
H 4.66648400 2.57635800 0.06779400
H 7.61981600 -0.46241800 0.21043200
H 5.11470700 -1.63785600 0.31882500
N 6.44149400 1.35571800 0.12710600
C 7.45042900 2.37525500 0.05602400
C 3.03969300 0.26284700 0.20982300
C 2.36106600 0.15283100 -1.02502800
C 2.36370300 0.22086400 1.44688800
O 1.09080800 0.05879100 1.51734600
O 1.08999800 -0.00258000 -1.08802000
C 3.06240400 0.24004500 -2.34835300
H 2.53519400 -0.37755600 -3.07876700
H 3.02306500 1.27742300 -2.70714300
H 4.10802300 -0.06602000 -2.28832500
C 3.05231100 0.37378700 2.76959100
H 4.13858500 0.39163600 2.68837000
H 2.70945400 1.30268600 3.24160200
H 2.74709200 -0.44677900 3.42702900
C 8.73422200 2.15517100 0.31889700
H 9.13921400 1.19595700 0.62468900
H 9.43694900 2.97658800 0.23307300
H 7.05205100 3.34062400 -0.23233400
C -5.71231200 1.04579200 0.26561600
C -7.08071700 -0.69923100 0.24311500
C -5.80625100 -1.17542500 0.22009000
N -4.95566500 -0.07220700 0.23534200
H -5.33736300 2.05788600 0.27633200
H -8.02325300 -1.22250600 0.26345100
H -5.42734400 -2.18534100 0.20364600
N -7.00274100 0.69049600 0.26832900
C -8.09504400 1.62278300 0.29725100
C -3.52003600 -0.10971400 0.22992800
C -2.83623000 -0.12704500 1.46627100
C -2.84125200 -0.13448000 -1.00643400
O -1.55895000 -0.17080700 -1.07379600
O -1.55597800 -0.15742400 1.53152300
C -3.54241300 -0.08365000 2.78892900
H -3.54960100 0.95163300 3.15550600
H -4.57197400 -0.43896400 2.72908500
H -2.98461300 -0.67913300 3.51561700
C -3.54247000 -0.10131900 -2.33112900
H -4.61355500 -0.28646000 -2.25268900
H -3.38232300 0.88186000 -2.79200400
H -3.08712300 -0.84130300 -2.99592700
C -9.35150500 1.28633200 0.02565900
H -9.66837400 0.28777900 -0.25749900
H -10.12300300 2.04650800 0.07925600
H -7.78396700 2.62628200 0.56195300
Fe -0.22531700 -0.17929300 0.22398900
O -1.07256000 -3.05161700 0.27844500
H -0.79126500 -3.99987500 0.29390500
O 0.05725200 -2.36386700 0.25925700
C 0.29237267 -5.24827966 -2.79173724
C 1.45155597 -4.47327392 -2.80691638
C 1.37331909 -3.08057232 -2.77730320
C 0.12287993 -2.45682629 -2.73189563
C -1.04478116 -3.22638782 -2.71633103
C -0.95272484 -4.61523057 -2.74636712
H 0.35690167 -6.33169546 -2.81492408
H 2.42716769 -4.95014495 -2.84209699
H 2.28023767 -2.47860842 -2.78945509
H -1.99999038 -2.72366392 -2.68106035
H -1.86308240 -5.20823011 -2.73410496
O -0.02077413 -1.09627841 -2.70142935
H 0.85915046 -0.68921425 -2.71460292
B 60 56 S 40 -0.05000
B 61 54 S 40 -0.05000
-N O C H
6-31G(d)
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Fe 0
LanL2DZ
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Fe 0
LanL2DZ
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发表于 Post on 2019-6-15 22:12:16
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发表于 Post on 2019-6-16 00:42:09
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