loading... ../j2s/core/package.js
loading... ../j2s/core/core.z.js -- required by ClazzNode
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(C) 2012 Jmol Development
Jmol Version: 14.0.8 2014-02-14 13:28:
java.vendor: j2s
java.version: JSmol 14.1.8 2/10/2014 10:07:04 AM
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loading... ../j2s/core/corescript.z.js
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FileManager.getAtomSetCollectionFromFile(i0001.log)
starting HoverWatcher_3
FileManager opening 1 https://katakago.sakura.ne.jp/cc/vib/i5/i0001.log
The Resolver thinks Gaussian
loading... ../j2s/J/adapter/readers/quantum/GaussianReader.js
loading... ../j2s/J/adapter/readers/quantum/MOReader.js -- required by J.adapter.readers.quantum.GaussianReader
loading... ../j2s/J/adapter/readers/quantum/BasisFunctionReader.js -- required by J.adapter.readers.quantum.MOReader
0 model 1 step 0 equivalentAtomSet 1 calculation 1 scan point -1 Input orientation:
Energy for model 1 =
1 model 2 step 0 equivalentAtomSet 2 calculation 1 scan point -1 Standard orientation:
Energy for model 2 =
10 slater shells read
26 gaussian primitives read
Energy for model 2 = -93.4226170498
0 gaussian energy -14.36053
1 gaussian energy -10.24681
2 gaussian energy -0.91977
3 gaussian energy -0.60875
4 gaussian energy -0.38047
0 gaussian energy -0.35915
1 gaussian energy -0.35915
2 gaussian energy 0.02047
3 gaussian energy 0.02047
4 gaussian energy 0.08097
0 gaussian energy 0.2777
1 gaussian energy 0.5196
2 gaussian energy 0.5196
3 gaussian energy 0.63617
4 gaussian energy 0.68983
0 gaussian energy 0.7712
1 gaussian energy 0.7712
2 gaussian energy 0.81033
3 gaussian energy 1.09218
4 gaussian energy 1.43883
0 gaussian energy 1.50627
1 gaussian energy 1.50627
2 gaussian energy 1.5288
3 gaussian energy 1.5288
4 gaussian energy 1.94931
0 gaussian energy 1.94931
1 gaussian energy 2.55167
2 gaussian energy 2.55167
3 gaussian energy 2.59934
4 gaussian energy 2.97311
0 gaussian energy 3.84773
1 gaussian energy 4.09207
32 molecular orbitals read in model 2
0 molecular orbitals read
Mulliken charges found for Model 2
Molecular dipole for model 2 = (0, 0, -2.9047)
Energy for model 2 = -93.4226308373
Mulliken charges found for Model 2
Molecular dipole for model 2 = (-0.0371, 0, -2.9047)
Energy for model 2 = -93.4226308373
Mulliken charges found for Model 2
Molecular dipole for model 2 = (0, -0.0371, -2.9047)
Energy for model 2 = -93.4248120908
Mulliken charges found for Model 2
Molecular dipole for model 2 = (0, 0, -3.0001)
Energy for model 2 = -93.4204929802
Mulliken charges found for Model 2
Molecular dipole for model 2 = (0, 0, -2.8091)
model 3: PI 766.4442 cm^-1
model 4: PI 766.4442 cm^-1
model 5: SG 2213.5340 cm^-1
model 6: SG 3481.1854 cm^-1
Time for openFile(i0001.log): 1529 ms
reading 18 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
6 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
18 atoms created
ModelSet: autobonding; use autobond=false to not generate bonds automatically
model 3: PI 766.4442 cm^-1
model 4: PI 766.4442 cm^-1
model 5: SG 2213.5340 cm^-1
model 6: SG 3481.1854 cm^-1
6 models
32 molecular orbitals in model 1.2
Script completed
Jmol script terminated