丙烷Hyperchem程序应用Word文档下载推荐.docx

丙烷Hyperchem程序应用Word文档下载推荐.docx

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丙烷分子总电荷密度图（三维）

分子轨道图-最高占据轨道二维图

分子轨道图-最高占据轨道三维图

分子轨道图-最低空轨道二维图

分子轨道图-最低空轨道三维图

计算输出结果：

HyperChemlogstart--FriDec1022:

08:

072010.

Geometryoptimization,SemiEmpirical,molecule=（untitled）.

CNDO

FletcherReevesoptimizer

Convergencelimit=0.0001000Iterationlimit=50

Accelerateconvergence=YES

Optimizationalgorithm=Fletcher-Reeves

CriterionofRMSgradient=0.1000kcal/（Amol）Maximumcycles=165

RHFCalculation:

Singletstatecalculation

Numberofelectrons=20

NumberofDoubleOccupiedLevels=10

ChargeontheSystem=0

TotalOrbitals=20

StartingCNDOcalculationwith20orbitals

E=0.0000Grad=0.000Conv=NO（0cycles0points）[Iter=1Diff=6390.11437]

E=0.0000Grad=0.000Conv=NO（0cycles0points）[Iter=2Diff=3.56562]

E=0.0000Grad=0.000Conv=NO（0cycles0points）[Iter=3Diff=0.20884]

E=0.0000Grad=0.000Conv=NO（0cycles0points）[Iter=4Diff=0.01454]

E=0.0000Grad=0.000Conv=NO（0cycles0points）[Iter=5Diff=0.00011]

E=0.0000Grad=0.000Conv=NO（0cycles0points）[Iter=6Diff=0.00001]

E=-2442.5051Grad=68.601Conv=NO（0cycles1points）[Iter=1Diff=39.62238]

E=-2442.5051Grad=68.601Conv=NO（0cycles1points）[Iter=2Diff=3.05992]

E=-2442.5051Grad=68.601Conv=NO（0cycles1points）[Iter=3Diff=0.26156]

E=-2442.5051Grad=68.601Conv=NO（0cycles1points）[Iter=4Diff=0.02816]

E=-2442.5051Grad=68.601Conv=NO（0cycles1points）[Iter=5Diff=0.00035]

E=-2442.5051Grad=68.601Conv=NO（0cycles1points）[Iter=6Diff=0.00001]

E=-2417.0471Grad=118.207Conv=NO（0cycles2points）[Iter=1Diff=15.43150]

E=-2417.0471Grad=118.207Conv=NO（0cycles2points）[Iter=2Diff=1.15472]

E=-2417.0471Grad=118.207Conv=NO（0cycles2points）[Iter=3Diff=0.09506]

E=-2417.0471Grad=118.207Conv=NO（0cycles2points）[Iter=4Diff=0.00984]

E=-2417.0471Grad=118.207Conv=NO（0cycles2points）[Iter=5Diff=0.00013]

E=-2417.0471Grad=118.207Conv=NO（0cycles2points）[Iter=6Diff=0.00000]

E=-2460.3787Grad=5.568Conv=NO（1cycles3points）[Iter=1Diff=0.02313]

E=-2460.3787Grad=5.568Conv=NO（1cycles3points）[Iter=2Diff=0.00204]

E=-2460.3787Grad=5.568Conv=NO（1cycles3points）[Iter=3Diff=0.00022]

E=-2460.3787Grad=5.568Conv=NO（1cycles3points）[Iter=4Diff=0.00003]

E=-2460.5615Grad=1.946Conv=NO（1cycles4points）[Iter=1Diff=0.02319]

E=-2460.5615Grad=1.946Conv=NO（1cycles4points）[Iter=2Diff=0.00205]

E=-2460.5615Grad=1.946Conv=NO（1cycles4points）[Iter=3Diff=0.00022]

E=-2460.5615Grad=1.946Conv=NO（1cycles4points）[Iter=4Diff=0.00003]

E=-2460.5381Grad=3.329Conv=NO（1cycles5points）[Iter=1Diff=0.00873]

E=-2460.5381Grad=3.329Conv=NO（1cycles5points）[Iter=2Diff=0.00077]

E=-2460.5381Grad=3.329Conv=NO（1cycles5points）[Iter=3Diff=0.00008]

E=-2460.5771Grad=1.571Conv=NO（2cycles6points）[Iter=1Diff=0.00115]

E=-2460.5771Grad=1.571Conv=NO（2cycles6points）[Iter=2Diff=0.00011]

E=-2460.5771Grad=1.571Conv=NO（2cycles6points）[Iter=3Diff=0.00001]

E=-2460.6118Grad=1.417Conv=NO（2cycles7points）[Iter=1Diff=0.00115]

E=-2460.6118Grad=1.417Conv=NO（2cycles7points）[Iter=2Diff=0.00011]

E=-2460.6118Grad=1.417Conv=NO（2cycles7points）[Iter=3Diff=0.00001]

E=-2460.6284Grad=2.156Conv=NO（2cycles8points）[Iter=1Diff=0.00457]

E=-2460.6284Grad=2.156Conv=NO（2cycles8points）[Iter=2Diff=0.00045]

E=-2460.6284Grad=2.156Conv=NO（2cycles8points）[Iter=3Diff=0.00006]

E=-2460.6064Grad=4.403Conv=NO（2cycles9points）[Iter=1Diff=0.00291]

E=-2460.6064Grad=4.403Conv=NO（2cycles9points）[Iter=2Diff=0.00029]

E=-2460.6064Grad=4.403Conv=NO（2cycles9points）[Iter=3Diff=0.00004]

E=-2460.6299Grad=2.570Conv=NO（3cycles10points）[Iter=1Diff=0.09839]

E=-2460.6299Grad=2.570Conv=NO（3cycles10points）[Iter=2Diff=0.01048]

E=-2460.6299Grad=2.570Conv=NO（3cycles10points）[Iter=3Diff=0.00144]

E=-2460.6299Grad=2.570Conv=NO（3cycles10points）[Iter=4Diff=0.00027]

E=-2460.6299Grad=2.570Conv=NO（3cycles10points）[Iter=5Diff=0.00000]

E=-2460.6309Grad=3.298Conv=NO（3cycles11points）[Iter=1Diff=0.02451]

E=-2460.6309Grad=3.298Conv=NO（3cycles11points）[Iter=2Diff=0.00261]

E=-2460.6309Grad=3.298Conv=NO（3cycles11points）[Iter=3Diff=0.00036]

E=-2460.6309Grad=3.298Conv=NO（3cycles11points）[Iter=4Diff=0.00007]

E=-2460.6919Grad=1.070Conv=NO（4cycles12points）[Iter=1Diff=0.03516]

E=-2460.6919Grad=1.070Conv=NO（4cycles12points）[Iter=2Diff=0.00334]

E=-2460.6919Grad=1.070Conv=NO（4cycles12points）[Iter=3Diff=0.00037]

E=-2460.6919Grad=1.070Conv=NO（4cycles12points）[Iter=4Diff=0.00006]

E=-2460.6108Grad=5.084Conv=NO（4cycles13points）[Iter=1Diff=0.02117]

E=-2460.6108Grad=5.084Conv=NO（4cycles13points）[Iter=2Diff=0.00202]

E=-2460.6108Grad=5.084Conv=NO（4cycles13points）[Iter=3Diff=0.00023]

E=-2460.6108Grad=5.084Conv=NO（4cycles13points）[Iter=4Diff=0.00003]

E=-2460.6992Grad=0.778Conv=NO（5cycles14points）[Iter=1Diff=0.00057]

E=-2460.6992Grad=0.778Conv=NO（5cycles14points）[Iter=2Diff=0.00005]

E=-2460.7065Grad=0.630Conv=NO（5cycles15points）[Iter=1Diff=0.00057]

E=-2460.7065Grad=0.630Conv=NO（5cycles15points）[Iter=2Diff=0.00005]

E=-2460.7122Grad=0.527Conv=NO（5cycles16points）[Iter=1Diff=0.00227]

E=-2460.7122Grad=0.527Conv=NO（5cycles16points）[Iter=2Diff=0.00022]

E=-2460.7122Grad=0.527Conv=NO（5cycles16points）[Iter=3Diff=0.00002]

E=-2460.7180Grad=0.554Conv=NO（5cycles17points）[Iter=1Diff=0.00905]

E=-2460.7180Grad=0.554Conv=NO（5cycles17points）[Iter=2Diff=0.00087]

E=-2460.7180Grad=0.554Conv=NO（5cycles17points）[Iter=3Diff=0.00010]

E=-2460.7085Grad=1.199Conv=NO（5cycles18points）[Iter=1Diff=0.00630]

E=-2460.7085Grad=1.199Conv=NO（5cycles18points）[Iter=2Diff=0.00060]

E=-2460.7085Grad=1.199Conv=NO（5cycles18points）[Iter=3Diff=0.00007]

E=-2460.7183Grad=0.629Conv=NO（6cycles19points）[Iter=1Diff=0.04949]

E=-2460.7183Grad=0.629Conv=NO（6cycles19points）[Iter=2Diff=0.00471]

E=-2460.7183Grad=0.629Conv=NO（6cycles19points）[Iter=3Diff=0.00051]

E=-2460.7183Grad=0.629Conv=NO（6cycles19points）[Iter=4Diff=0.00007]

E=-2460.7004Grad=2.050Conv=NO（6cycles20points）[Iter=1Diff=0.02139]

E=-2460.7004Grad=2.050Conv=NO（6cycles20points）[Iter=2Diff=0.00204]

E=-2460.7004Grad=2.050Conv=NO（6cycles20points）[Iter=3Diff=0.00022]

E=-2460.7004Grad=2.050Conv=NO（6cycles20points）[Iter=4Diff=0.00003]

E=-2460.7251Grad=0.574Conv=NO（7cycles21points）[Iter=1Diff=0.00370]

E=-2460.7251Grad=0.574Conv=NO（7cycles21points）[Iter=2Diff=0.00036]

E=-2460.7251Grad=0.574Conv=NO（7cycles21points）[Iter=3Diff=0.00004]

E=-2460.7219Grad=1.632Conv=NO（7cycles22points）[Iter=1Diff=0.00128]

E=-2460.7219Grad=1.632Conv=NO（7cycles22points）[Iter=2Diff=0.00013]

E=-2460.7219Grad=1.632Conv=NO（7cycles22points）[Iter=3Diff=0.00001]

E=-2460.7280Grad=0.581Conv=NO（8cycles23points）[Iter=1Diff=0.00124]

E=-2460.7280Grad=0.581Conv=NO（8cycles23points）[Iter=2Diff=0.00013]

E=-2460.7280Grad=0.581Conv=NO（8cycles23points）[Iter=3Diff=0.00002]

E=-2460.7332Grad=0.535Conv=NO（8cycles24points）[Iter=1Diff=0.00124]

E=-2460.7332Grad=0.535Conv=NO（8cycles24points）[Iter=2Diff=0.00013]

E=-2460.7332Grad=0.535Conv=NO（8cycles24points）[Iter=3Diff=0.00002]

E=-2460.7356Grad=0.803Conv=NO（8cycles25points）[Iter=1Diff=0.00495]

E=-2460.7356Grad=0.803Conv=NO（8cycles25points）[Iter=2Diff=0.00054]

E=-2460.7356Grad=0.803Conv=NO（8cycles25points）[Iter=3Diff=0.00007]

E=-2460.7336Grad=1.609Conv=NO（8cycles26points）[Iter=1Diff=0.00245]

E=-2460.7336Grad=1.609Conv=NO（8cycles26points）[Iter=2Diff=0.00027]

E=-2460.7336Grad=1.609Conv=NO（8cycles26points）[Iter=3Diff=0.00003]

E=-2460.7361Grad=1.024Conv=NO（9cycles27points）[Iter=1Diff=0.05360]

E=-2460.7361Grad=1.024Conv=NO（9cycles27points）[Iter=2Diff=0.00626]

E=-2460.7361Grad=1.024Conv=NO（9cycles27points）[Iter=3Diff=0.00083]

E=-2460.7361Grad=1.024Conv=NO（9cycles27points）[Iter=4Diff=0.00014]

E=-2460.7361Grad=1.024Conv=NO（9cycles27points）[Iter=5Diff=0.00000]

E=-2460.7668Grad=0.532Conv=NO（9cycles28points）[Iter=1Diff=0.05343]

E=-2460.7668Grad=0.532Conv=NO（9cycles28points）[Iter=2Diff=0.00625]

E=-2460.7668Grad=0.532Conv=NO（9cycles28points）[Iter=3Diff=0.00082]

E=-2460.7668Grad=0.532Conv=NO（9cycles28points）[Iter=4Diff=0.00014]

E=-2460.7668Grad=0.532Conv=NO（9cycles28points）[Iter=5Diff=0.00000]

E=-2460.7737Grad=0.479Conv=NO（9cycles29points）[Iter=1Diff=0.00251]

E=-2460.7737Grad=0.479Conv=NO（9cycles29points）[Iter=2Diff=0.00029]

E=-2460.7737Grad=0.479Conv=NO（9cycles29points）[Iter=3Diff=0.00004]

E=-2460.7742Grad=0.425Conv=NO（10cycles30points）[Iter=1Diff=0.05101]

E=-2460.7742Grad=0.425Conv=NO（10cycles30points）[Iter=2Diff=0.00571]

E=-2460.7742Grad=0.425Conv=NO（10cycles30points）[Iter=3Diff=0.00076]

E=-2460.7742Grad=0.425Conv=NO（10cycles30points）[Iter=4Diff=0.00014]

E=-2460.7742Grad=0.425Conv=NO（10cycles30points）[Iter=5Diff=0.00000]

E=-2460.7158Grad=4.334Conv=NO（10cycles31points）[Iter=1Diff=0.03545]

E=-2460.7158Grad=4.334Conv=NO（10cycles31points）[Iter=2Diff=0.00397]

E=-2460.7158Grad=4.334Conv=NO（10cycles31points）[Iter=3Diff=0.00053]

E=-2460.7158Grad=4.334Conv=NO（10cycles31points）[Iter=4Diff=0.00009]

E=-2460.7769Grad=0.637Conv=NO（11cycles32points）[Iter=1Diff=0.00714]

E=-2460.7769Grad=0.637Conv=NO（11cycles32points）[Iter=2Diff=0.00090]

E=-2460.7769Grad=0.637Conv=NO（11cycles32points）[Iter=3Diff=0.00013]

E=-2460.7769Grad=0.637Conv=NO（11cycles32points）[Iter=4Di