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标题: 开壳层LED能量分解报错 [打印本页]

作者
Author: 默默加油哦 时间: 2019-6-17 08:26
标题: 开壳层LED能量分解报错
老师你好，最近在学习orca4.1版本做LED能量分解，输入文件如下所示：
! dlpno-ccsd(t) cc-pvtz cc-pvtz/c RIJCOSX verytightscf TightPNO LED
%pal nproc 20
   end
%scf MaxIter 10000
   end
*xyz 0 5
Fe(1) -0.35770200 0.38623200 -0.66797300
O(1)    -1.27708600 0.37902900 1.00523700
O(1)    1.10428700 -1.15634500 -0.25492100
O(1)    -6.29872500 -0.73312800 3.06942400
O(1)    2.60447000 -3.54866900 4.50565200
N(1)    -1.85504800 1.45273300 -1.82821600
N(1)    -0.04112000 2.78529600 -0.35611100
N(1)    -1.42040200 -1.15719100 -1.99008200
C(1)    -2.04193200 2.76598800 -1.63114800
C(1)    -3.20722900 3.40330300 -2.07687400
H(1)    -3.35145000 4.46440800 -1.91731400
C(1)    -4.18514100 2.64808600 -2.71858700
H(1)    -5.09966100 3.11814900 -3.06612100
C(1)    -3.98322900 1.28220000 -2.90202100
H(1)    -4.73688300 0.67451800 -3.38713300
C(1)    -2.79711800 0.71031400 -2.43204000
C(1)    -2.50190400 -0.74574100 -2.54651500
C(1)    -3.48245600 -1.62193200 -3.27859300
H(1)    -3.13500500 -2.65491300 -3.29366500
H(1)    -3.62315300 -1.27918500 -4.30999500
H(1)    -4.45866400 -1.58761100 -2.78077500
C(1)    -0.97065200 -2.49940700 -2.13162800
C(1)    -0.33573300 -2.86292500 -3.33239000
C(1)    0.18515100 -4.15726700 -3.43424200
H(1)    0.68973000 -4.44926600 -4.35157400
C(1)    0.07633900 -5.05830300 -2.37685100
H(1)    0.48927500 -6.05864200 -2.46963600
C(1)    -0.56183800 -4.67141100 -1.19906800
H(1)    -0.64539000 -5.36839300 -0.36972200
C(1)    -1.09191100 -3.38679000 -1.04998800
C(1)    -0.18257300 -1.86498400 -4.45446500
H(1)    -1.13847800 -1.64897400 -4.94964000
H(1)    0.50030700 -2.24765800 -5.21826200
H(1)    0.21746600 -0.91763400 -4.07726400
C(1)    -1.76228100 -2.95472000 0.22429100
H(1)    -2.77724200 -2.57854200 0.05358700
H(1)    -1.20620000 -2.14180100 0.69765400
H(1)    -1.82158400 -3.78344500 0.93491600
C(1)    -0.95902100 3.49289300 -0.90436200
C(1)    -1.03950300 4.99853900 -0.85324700
H(1)    -0.16139200 5.41292800 -0.35879700
H(1)    -1.93062600 5.31358200 -0.29694000
H(1)    -1.11190700 5.41954500 -1.86230900
C(1)    1.03619100 3.42052300 0.33014400
C(1)    0.96662000 3.54087600 1.72871600
C(1)    2.03158800 4.16712500 2.38538000
H(1)    1.98912400 4.27243900 3.46650300
C(1)    3.12625500 4.65821900 1.67743900
H(1)    3.94447800 5.14129100 2.20389700
C(1)    3.17565200 4.51341100 0.29172300
H(1)    4.03492100 4.87921200 -0.26434200
C(1)    2.13880100 3.88851100 -0.40735100
C(1)    -0.24158700 3.04954800 2.48438900
H(1)    -1.11251600 3.69654400 2.30635100
H(1)    -0.04974000 3.04988600 3.56178600
H(1)    -0.53271600 2.04292400 2.16710400
C(1)    2.19472900 3.71760500 -1.90370500
H(1)    1.98719800 2.67846700 -2.17860200
H(1)    3.18197200 3.99524200 -2.28456400
H(1)    1.45561800 4.35088100 -2.41424800
C(1)    1.43880200 -1.70626600 0.93557000
C(1)    1.89820800 -3.03567200 0.97736200
H(1)    1.93031600 -3.60133400 0.05120500
C(1)    2.27867400 -3.61818500 2.18025500
H(1)    2.63364400 -4.64332400 2.22240400
C(1)    2.20427000 -2.88730000 3.37372000
C(1)    1.73340100 -1.56906500 3.34659300
H(1)    1.65442000 -0.98629700 4.25729300
C(1)    1.35018900 -0.98772900 2.13566800
H(1)    0.96583600 0.02366400 2.11152400
C(1)    2.54443000 -2.84499200 5.73060500
H(1)    3.18559700 -1.95263300 5.71761300
H(1)    2.90473900 -3.53595900 6.49538200
H(1)    1.51705500 -2.53958200 5.97321700
C(1)    -2.48211300 0.11818400 1.50522900
C(1)    -2.60912700 -0.70726000 2.63888000
H(1)    -1.70224100 -1.11735900 3.07373800
C(1)    -3.85630300 -1.01459600 3.18576500
H(1)    -3.90406200 -1.66178700 4.05473100
C(1)    -5.02181700 -0.49275000 2.61397000
C(1)    -4.91495400 0.34475400 1.49817000
H(1)    -5.82594600 0.75774700 1.07354700
C(1)    -3.67049100 0.64784300 0.95468700
H(1)    -3.60527200 1.31772700 0.10499500
C(1)    -6.43607900 -1.55571600 4.20884200
H(1)    -6.04638300 -2.56873000 4.03065300
H(1)    -7.50720800 -1.61493900 4.41609700
H(1)    -5.92233700 -1.13001000 5.08275700
C(2)    5.02707600 0.25397200 -0.61029300
C(2)    3.98510900 0.31266800 0.50332900
H(2)    3.85581200 -0.69100500 0.92553700
C(2)    2.25546200 -0.04268700 -1.12096000
C(2)    3.30158600 -1.04059800 -1.63647200
C(2)    4.33596200 1.28881000 1.60252800
H(2)    3.53346400 1.30310700 2.34389300
H(2)    5.26974800 0.98134100 2.08004200
H(2)    4.46036900 2.29353200 1.19793800
O(2)    4.58557200 -0.35877800 -1.73435200
O(2)    2.74240000 0.73748200 -0.09831900
O(2)    6.13952000 0.71814300 -0.54767500
O(2)    1.41386500 0.51092200 -1.89254500
C(2)    2.98193900 -1.60518800 -2.99756800
H(2)    3.81110500 -2.23004000 -3.34201000
H(2)    2.08135700 -2.21533200 -2.92325300
H(2)    2.80957000 -0.79927100 -3.71427200
H(2)    3.41053400 -1.84844100 -0.90703500
*

但是该文件报错信息如下，请问老师是什么原因导致的，应该如何解决呢？烦请老师指点
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