2748 lines
200 KiB
Plaintext
2748 lines
200 KiB
Plaintext
210 significant shell pairs computed in 0.000097 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.469956 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 2.6456165756
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------------------
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Nuclear repulsion energy = 0.3779837219
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.174 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9872927484 | -0.5768649731 | 1.000000 |
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| 2 | -1.0235571903 | -0.5180842432 | 0.016768 |
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| 3 | -1.0256289760 | -0.5067557651 | 0.008432 |
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| 4 | -1.0261527502 | -0.5059854095 | 0.007739 |
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||
| 5 | -1.0266449924 | -0.5078502851 | 0.007943 |
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||
| 6 | -1.0271803087 | -0.5106101175 | 0.008319 |
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||
| 7 | -1.0277520636 | -0.5138532888 | 0.008545 |
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||
| 8 | -1.0283442178 | -0.5174475032 | 0.008623 |
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||
| 9 | -1.0289368455 | -0.5213063575 | 0.008544 |
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||
| 10 | -1.0295086459 | -0.5253383166 | 0.008306 |
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||
| 11 | -1.0300397596 | -0.5294406043 | 0.007919 |
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||
| 12 | -1.0305144301 | -0.5335058847 | 0.007406 |
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||
| 13 | -1.0309228166 | -0.5374323751 | 0.006796 |
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||
| 14 | -1.0312615385 | -0.5411332606 | 0.006126 |
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||
| 15 | -1.0315329737 | -0.5445431422 | 0.005432 |
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||
| 16 | -1.0317437162 | -0.5476206355 | 0.004744 |
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||
| 17 | -1.0319027421 | -0.5503474135 | 0.004089 |
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||
| 18 | -1.0320197579 | -0.5527247246 | 0.003483 |
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||
| 19 | -1.0321039942 | -0.5547686457 | 0.002938 |
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||
| 20 | -1.0321635028 | -0.5565051590 | 0.002456 |
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||
| 21 | -1.0322048762 | -0.5579657786 | 0.002039 |
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||
| 22 | -1.0322332577 | -0.5591840844 | 0.001683 |
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||
| 23 | -1.0322525102 | -0.5601932347 | 0.001382 |
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||
| 24 | -1.0322654498 | -0.5610243581 | 0.001130 |
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||
| 25 | -1.0322740804 | -0.5617056484 | 0.000921 |
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| 26 | -1.0322798012 | -0.5622619745 | 0.000749 |
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||
| 27 | -1.0322835738 | -0.5627148376 | 0.000607 |
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||
| 28 | -1.0322860514 | -0.5630825429 | 0.000491 |
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||
| 29 | -1.0322876731 | -0.5633804889 | 0.000397 |
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||
| 30 | -1.0322887317 | -0.5636215077 | 0.000321 |
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||
| 31 | -1.0322894211 | -0.5638162134 | 0.000259 |
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||
| 32 | -1.0322898694 | -0.5639733344 | 0.000208 |
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||
| 33 | -1.0322901604 | -0.5641000146 | 0.000168 |
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||
| 34 | -1.0322903491 | -0.5642020794 | 0.000135 |
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||
| 35 | -1.0322904713 | -0.5642842651 | 0.000109 |
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||
| 36 | -1.0322905505 | -0.5643504133 | 0.000087 |
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||
| 37 | -1.0322906017 | -0.5644036338 | 0.000070 |
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||
| 38 | -1.0322906348 | -0.5644464405 | 0.000057 |
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||
| 39 | -1.0322906562 | -0.5644808628 | 0.000045 |
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||
| 40 | -1.0322906700 | -0.5645085377 | 0.000037 |
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||
| 41 | -1.0322906789 | -0.5645307844 | 0.000029 |
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||
| 42 | -1.0322906847 | -0.5645486653 | 0.000024 |
|
||
| 43 | -1.0322906884 | -0.5645630357 | 0.000019 |
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||
| 44 | -1.0322906908 | -0.5645745840 | 0.000015 |
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||
| 45 | -1.0322906924 | -0.5645838638 | 0.000012 |
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||
| 46 | -1.0322906934 | -0.5645913203 | 0.000010 |
|
||
| 47 | -1.0322906940 | -0.5645973114 | 0.000008 |
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||
| 48 | -1.0322906945 | -0.5646021251 | 0.000006 |
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||
| 49 | -1.0322906947 | -0.5646059926 | 0.000005 |
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||
| 50 | -1.0322906949 | -0.5646090998 | 0.000004 |
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||
| 51 | -1.0322906950 | -0.5646115962 | 0.000003 |
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||
| 52 | -1.0322906951 | -0.5646136017 | 0.000003 |
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||
| 53 | -1.0322906951 | -0.5646152130 | 0.000002 |
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||
| 54 | -1.0322906952 | -0.5646165074 | 0.000002 |
|
||
| 55 | -1.0322906952 | -0.5646175473 | 0.000001 |
|
||
| 56 | -1.0322906952 | -0.5646183828 | 0.000001 |
|
||
| 57 | -1.0322906952 | -0.5646190539 | 0.000001 |
|
||
| 58 | -1.0322906952 | -0.5646195931 | 0.000001 |
|
||
| 59 | -1.0322906952 | -0.5646200263 | 0.000001 |
|
||
| 60 | -1.0322906952 | -0.5646203743 | 0.000000 |
|
||
| 61 | -1.0322906952 | -0.5646206538 | 0.000000 |
|
||
| 62 | -1.0322906952 | -0.5646208784 | 0.000000 |
|
||
| 63 | -1.0322906952 | -0.5646210588 | 0.000000 |
|
||
| 64 | -1.0322906952 | -0.5646212038 | 0.000000 |
|
||
| 65 | -1.0322906952 | -0.5646213202 | 0.000000 |
|
||
| 66 | -1.0322906952 | -0.5646214137 | 0.000000 |
|
||
| 67 | -1.0322906952 | -0.5646214889 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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||
-------------------------------------------------
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Summary
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||
-------------------------------------------------
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||
One-electron energy: -1.8386813320 au
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||
One-electron a energy: -0.9193406660 au
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||
One-electron b energy: -0.9193406660 au
|
||
Kinetic energy: 0.8795474728 au
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||
Kinetic a energy: 0.4397737364 au
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||
Kinetic b energy: 0.4397737364 au
|
||
Potential energy: -2.7182288048 au
|
||
Potential a energy: -1.3591144024 au
|
||
Potential b energy: -1.3591144024 au
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||
-------------------------------------------------
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||
Two-electron energy: 0.4284069149 au
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||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.4284069149 au
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||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.9930284038 au
|
||
Hartree aa energy: 0.2823107444 au
|
||
Hartree ab energy: 0.4284069149 au
|
||
Hartree bb energy: 0.2823107444 au
|
||
Exchange energy: -0.5646214889 au
|
||
Exchange a energy: -0.2823107444 au
|
||
Exchange b energy: -0.2823107444 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.4102744171 au
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||
Nuclear repulsion: 0.3779837219 au
|
||
UHF energy: -1.0322906952 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.358987 eV
|
||
UHF LUMO a energy: 1.924619 eV
|
||
UHF HOMOa-LUMOa gap: 15.283606 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.358987 eV
|
||
UHF LUMO b energy: 1.924619 eV
|
||
UHF HOMOb-LUMOb gap : 15.283606 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.647167
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.428289
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
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|
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-----------------------------------------
|
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UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.33482871 0.70523809 0.09713838 -0.14465488 0.00000000
|
||
2 -0.02314591 0.03049890 0.13937650 0.32169871 0.00000000
|
||
3 -0.06320966 -0.69581705 -1.19054602 -2.55610962 0.00000000
|
||
4 -0.04356164 1.22531690 0.34861710 2.47467551 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.40352413
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.16113958
|
||
7 0.00460504 0.03003454 -0.08284037 0.09603349 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.46207208
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.58385030
|
||
10 -0.00372588 -0.11882011 0.30239914 -0.35156509 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.73950892
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.29530863
|
||
13 0.02092782 0.03671013 -0.12352406 0.18095983 0.00000000
|
||
14 0.00081049 0.00731918 0.01226942 0.01935507 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00264310
|
||
17 0.00081049 0.00731918 0.01226942 0.01935507 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00105547
|
||
19 0.00152124 0.00734494 0.00966353 0.01891779 0.00000000
|
||
20 0.00044316 0.07173762 0.13580754 0.27057843 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01337029
|
||
23 0.00044316 0.07173762 0.13580754 0.27057843 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00533917
|
||
25 0.00463173 0.06742543 0.13920615 0.25737389 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.58807092
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.10502131
|
||
28 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26299331
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.26620832
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.23483479
|
||
33 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.10630516
|
||
35 0.00481786 0.04554158 -0.12508987 0.13681448 0.00000000
|
||
36 0.90579225 -0.37432358 0.09541241 0.15792806 0.00000000
|
||
37 -0.01299102 -0.02306865 0.23451874 -0.13806983 0.00000000
|
||
38 -0.02042099 0.21708090 -2.25733458 1.33267357 0.00000000
|
||
39 -0.00205142 -0.83332489 1.87438291 -1.84981750 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47938685
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.19143390
|
||
42 -0.00297192 0.01809179 0.01956082 0.16162609 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.72704979
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.68966404
|
||
45 0.00560301 -0.08656681 -0.06530219 -0.58159180 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.94622433
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37785645
|
||
48 -0.01505450 -0.01539595 0.03353787 0.30901869 0.00000000
|
||
49 0.00082867 -0.00199310 0.02068039 -0.00849557 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00239057
|
||
52 0.00082867 -0.00199310 0.02068039 -0.00849557 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00095463
|
||
54 0.00109389 -0.00198014 0.01866646 -0.01025048 0.00000000
|
||
55 0.00032983 -0.02576234 0.24333165 -0.12840003 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01192399
|
||
58 0.00032983 -0.02576234 0.24333165 -0.12840003 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00476161
|
||
60 0.00336323 -0.01878200 0.23828407 -0.11739253 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.69676817
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.12443313
|
||
63 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.31160420
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.31480995
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.27824094
|
||
68 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.12571329
|
||
70 -0.00403516 0.03026091 0.03223407 0.23485771 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.09579405 0.00000000 0.00000000 -0.38242873
|
||
2 0.00000000 -0.10904415 0.00000000 0.00000000 0.22987760
|
||
3 0.00000000 1.21529396 0.00000000 0.00000000 -1.56811605
|
||
4 0.00000000 -0.40882035 0.00000000 0.00000000 -0.98090515
|
||
5 -0.16113958 0.00000000 0.66594896 -0.08929569 0.00000000
|
||
6 0.40352413 0.00000000 0.08929569 0.66594896 0.00000000
|
||
7 0.00000000 -0.54053390 0.00000000 0.00000000 -0.79760227
|
||
8 0.58385030 0.00000000 -2.43160366 0.32604861 0.00000000
|
||
9 -1.46207208 0.00000000 -0.32604861 -2.43160366 0.00000000
|
||
10 0.00000000 1.96283059 0.00000000 0.00000000 2.97463279
|
||
11 -0.29530863 0.00000000 1.45952086 -0.19570407 0.00000000
|
||
12 0.73950892 0.00000000 0.19570407 1.45952086 0.00000000
|
||
13 0.00000000 -1.01288918 0.00000000 0.00000000 -2.89984835
|
||
14 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00105547 0.00000000 -0.00133264 0.00017869 0.00000000
|
||
17 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
|
||
18 0.00264310 0.00000000 -0.00017869 -0.00133264 0.00000000
|
||
19 0.00000000 -0.01779320 0.00000000 0.00000000 0.02124603
|
||
20 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00533917 0.00000000 0.00637062 -0.00085422 0.00000000
|
||
23 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
|
||
24 -0.01337029 0.00000000 0.00085422 0.00637062 0.00000000
|
||
25 0.00000000 -0.09735525 0.00000000 0.00000000 -0.05413213
|
||
26 -0.23483479 0.00000000 0.96607025 -0.12953832 0.00000000
|
||
27 0.26299331 0.00000000 0.05793130 0.43203975 0.00000000
|
||
28 0.00000000 -0.34488592 0.00000000 0.00000000 -0.50947948
|
||
29 -0.10502131 0.00000000 0.43203975 -0.05793130 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.10630516 0.00000000 0.43254804 -0.05799945 0.00000000
|
||
32 0.58807092 0.00000000 0.12953832 0.96607025 0.00000000
|
||
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.36599478 0.31810712 0.02742189 -3.50810240 -3.64828279
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.43569350 0.84932336 -0.17416715 -3.45872658 -3.62146783
|
||
20 -0.39791689 -0.52766126 0.03282596 -3.25450158 -3.50876052
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.39791689 -0.52766126 0.03282596 -3.25450158 -3.50876052
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -1.78839936 -1.11373599 1.64850600 -3.25550244 -3.84681073
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 1.61973892 1.08906391 0.28853908 0.12263302 0.50719032
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 1.61973892 1.08906391 0.28853908 0.12263302 0.50719032
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 2.70212717 1.81959946 2.15425093 0.03887400 1.14299762
|
||
36 10.15211223 -7.35422768 -2.42591353 -54.59158263 56.50414430
|
||
37 -1.91134978 1.81681803 0.72240676 26.50303593 -27.09773221
|
||
38 -6.67455408 4.59867128 1.03364245 31.96926520 -34.02148540
|
||
39 -2.67924891 2.01604497 0.40887811 15.46367403 -15.64849189
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 2.07777005 -0.16520148 -0.43069398 -0.09967798 0.67728022
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -8.26747525 1.01541053 -1.29740187 0.18157282 -2.67529378
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.14217784 -0.07785311 1.08781680 0.04752405 0.39166763
|
||
49 -0.44985668 0.15186449 -0.02998785 -3.53134850 3.62590455
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.44985668 0.15186449 -0.02998785 -3.53134850 3.62590455
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.73850966 0.61207870 0.17015783 -3.48182534 3.59944666
|
||
55 0.56256022 -0.33456986 -0.02920638 -3.27697735 3.48808038
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.56256022 -0.33456986 -0.02920638 -3.27697735 3.48808038
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 2.09066041 -0.36628217 -1.64443633 -3.27983919 3.82606944
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 1.94775830 -0.41193810 0.25357994 -0.12582732 0.50647536
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 1.94775830 -0.41193810 0.25357994 -0.12582732 0.50647536
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 3.25186230 -0.68432762 2.07899943 -0.04640816 1.14287815
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.90579225 0.37432358 -0.09541241 -0.15792806 0.00000000
|
||
2 0.01299102 0.02306865 -0.23451874 0.13806983 0.00000000
|
||
3 0.02042099 -0.21708090 2.25733458 -1.33267357 0.00000000
|
||
4 0.00205142 0.83332489 -1.87438291 1.84981750 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.50505605
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.10666340
|
||
7 -0.00297192 0.01809179 0.01956082 0.16162609 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.81952621
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.38426795
|
||
10 0.00560301 -0.08656681 -0.06530219 -0.58159180 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.99689075
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.21053457
|
||
13 -0.01505450 -0.01539595 0.03353787 0.30901869 0.00000000
|
||
14 -0.00082867 0.00199310 -0.02068039 0.00849557 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00251857
|
||
17 -0.00082867 0.00199310 -0.02068039 0.00849557 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00053190
|
||
19 -0.00109389 0.00198014 -0.01866646 0.01025048 0.00000000
|
||
20 -0.00032983 0.02576234 -0.24333165 0.12840003 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01256247
|
||
23 -0.00032983 0.02576234 -0.24333165 0.12840003 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00265308
|
||
25 -0.00336323 0.01878200 -0.23828407 0.11739253 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.73407724
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.06933182
|
||
28 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.32828932
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.33166673
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.15503066
|
||
33 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.07004510
|
||
35 -0.00403516 0.03026091 0.03223407 0.23485771 0.00000000
|
||
36 -0.33482871 -0.70523809 -0.09713838 0.14465488 0.00000000
|
||
37 0.02314591 -0.03049890 -0.13937650 -0.32169871 0.00000000
|
||
38 0.06320966 0.69581705 1.19054602 2.55610962 0.00000000
|
||
39 0.04356164 -1.22531690 -0.34861710 -2.47467551 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.42513119
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.08978397
|
||
42 0.00460504 0.03003454 -0.08284037 0.09603349 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.54036003
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.32531050
|
||
45 -0.00372588 -0.11882011 0.30239914 -0.35156509 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.77910658
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.16454046
|
||
48 0.02092782 0.03671013 -0.12352406 0.18095983 0.00000000
|
||
49 -0.00081049 -0.00731918 -0.01226942 -0.01935507 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00278463
|
||
52 -0.00081049 -0.00731918 -0.01226942 -0.01935507 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00058809
|
||
54 -0.00152124 -0.00734494 -0.00966353 -0.01891779 0.00000000
|
||
55 -0.00044316 -0.07173762 -0.13580754 -0.27057843 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01408621
|
||
58 -0.00044316 -0.07173762 -0.13580754 -0.27057843 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00297488
|
||
60 -0.00463173 -0.06742543 -0.13920615 -0.25737389 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.61955971
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.05851592
|
||
63 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.27707552
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.28046269
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.13084557
|
||
68 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.05923125
|
||
70 0.00481786 0.04554158 -0.12508987 0.13681448 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.15966800 0.00000000 0.00000000 0.60262762
|
||
2 0.00000000 -0.07190503 0.00000000 0.00000000 -0.10112949
|
||
3 0.00000000 0.95497196 0.00000000 0.00000000 1.01685989
|
||
4 0.00000000 -0.36359447 0.00000000 0.00000000 1.03590958
|
||
5 0.10666340 0.00000000 0.55170622 0.00648524 0.00000000
|
||
6 -0.50505605 0.00000000 -0.00648524 0.55170622 0.00000000
|
||
7 0.00000000 -0.56188478 0.00000000 0.00000000 0.71584919
|
||
8 -0.38426795 0.00000000 -2.00613309 -0.02358185 0.00000000
|
||
9 1.81952621 0.00000000 0.02358185 -2.00613309 0.00000000
|
||
10 0.00000000 2.03229483 0.00000000 0.00000000 -2.66564160
|
||
11 0.21053457 0.00000000 1.28153251 0.01506426 0.00000000
|
||
12 -0.99689075 0.00000000 -0.01506426 1.28153251 0.00000000
|
||
13 0.00000000 -1.16323654 0.00000000 0.00000000 2.78406916
|
||
14 0.00000000 -0.00524759 0.00000000 0.00000000 0.01649366
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00053190 0.00000000 -0.00139677 -0.00001642 0.00000000
|
||
17 0.00000000 -0.00524759 0.00000000 0.00000000 0.01649366
|
||
18 -0.00251857 0.00000000 0.00001642 -0.00139677 0.00000000
|
||
19 0.00000000 -0.01561836 0.00000000 0.00000000 -0.01762856
|
||
20 0.00000000 -0.08683647 0.00000000 0.00000000 -0.02093153
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00265308 0.00000000 0.00470712 0.00005533 0.00000000
|
||
23 0.00000000 -0.08683647 0.00000000 0.00000000 -0.02093153
|
||
24 0.01256247 0.00000000 -0.00005533 0.00470712 0.00000000
|
||
25 0.00000000 -0.08154607 0.00000000 0.00000000 0.13210153
|
||
26 0.15503066 0.00000000 0.79838233 0.00938489 0.00000000
|
||
27 -0.32828932 0.00000000 -0.00419705 0.35704743 0.00000000
|
||
28 0.00000000 -0.35800242 0.00000000 0.00000000 0.45804797
|
||
29 0.06933182 0.00000000 0.35704743 0.00419705 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.07004510 0.00000000 0.35674024 0.00419344 0.00000000
|
||
32 -0.73407724 0.00000000 -0.00938489 0.79838233 0.00000000
|
||
33 0.00000000 -0.35800242 0.00000000 0.00000000 0.45804797
|
||
34 -0.33166673 0.00000000 -0.00419344 0.35674024 0.00000000
|
||
35 0.00000000 -0.82612996 0.00000000 0.00000000 1.02440214
|
||
36 0.00000000 -0.09579405 0.00000000 0.00000000 -0.38242873
|
||
37 0.00000000 -0.10904415 0.00000000 0.00000000 0.22987760
|
||
38 0.00000000 1.21529396 0.00000000 0.00000000 -1.56811605
|
||
39 0.00000000 -0.40882035 0.00000000 0.00000000 -0.98090515
|
||
40 0.08978397 0.00000000 -0.67186261 -0.00789766 0.00000000
|
||
41 -0.42513119 0.00000000 0.00789766 -0.67186261 0.00000000
|
||
42 0.00000000 0.54053390 0.00000000 0.00000000 0.79760227
|
||
43 -0.32531050 0.00000000 2.45319638 0.02883702 0.00000000
|
||
44 1.54036003 0.00000000 -0.02883702 2.45319638 0.00000000
|
||
45 0.00000000 -1.96283059 0.00000000 0.00000000 -2.97463279
|
||
46 0.16454046 0.00000000 -1.47248146 -0.01730884 0.00000000
|
||
47 -0.77910658 0.00000000 0.01730884 -1.47248146 0.00000000
|
||
48 0.00000000 1.01288918 0.00000000 0.00000000 2.89984835
|
||
49 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00058809 0.00000000 -0.00134447 -0.00001580 0.00000000
|
||
52 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
|
||
53 0.00278463 0.00000000 0.00001580 -0.00134447 0.00000000
|
||
54 0.00000000 -0.01779320 0.00000000 0.00000000 0.02124603
|
||
55 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00297488 0.00000000 0.00642719 0.00007555 0.00000000
|
||
58 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
|
||
59 -0.01408621 0.00000000 -0.00007555 0.00642719 0.00000000
|
||
60 0.00000000 -0.09735525 0.00000000 0.00000000 -0.05413213
|
||
61 0.13084557 0.00000000 -0.97464899 -0.01145688 0.00000000
|
||
62 -0.27707552 0.00000000 0.00512367 -0.43587628 0.00000000
|
||
63 0.00000000 0.34488592 0.00000000 0.00000000 0.50947948
|
||
64 0.05851592 0.00000000 -0.43587628 -0.00512367 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.05923125 0.00000000 -0.43638908 -0.00512970 0.00000000
|
||
67 -0.61955971 0.00000000 0.01145688 -0.97464899 0.00000000
|
||
68 0.00000000 0.34488592 0.00000000 0.00000000 0.50947948
|
||
69 -0.28046269 0.00000000 0.00512970 -0.43638908 0.00000000
|
||
70 0.00000000 0.79685434 0.00000000 0.00000000 1.14686618
|
||
11 12 13 14 15
|
||
1 -2.50321103 1.13140498 0.38512658 0.00000000 0.00000000
|
||
2 -1.35023913 0.85193476 0.08878308 0.00000000 0.00000000
|
||
3 6.60159168 -4.48253824 -0.75467703 0.00000000 0.00000000
|
||
4 -0.54279955 0.60549348 0.07705278 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.53646809 0.14255775
|
||
6 0.00000000 0.00000000 0.00000000 -0.14255775 -1.53646809
|
||
7 0.26635356 0.01788879 1.48210283 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.83172217 -0.54108329
|
||
9 0.00000000 0.00000000 0.00000000 0.54108329 5.83172217
|
||
10 -1.02687744 -0.06424146 -5.67927085 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.10967747 0.10295894
|
||
12 0.00000000 0.00000000 0.00000000 -0.10295894 -1.10967747
|
||
13 0.75777427 -1.07168197 1.27936112 0.00000000 0.00000000
|
||
14 -0.05162703 0.01285318 -0.00056078 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.03273920 0.00303763
|
||
17 -0.05162703 0.01285318 -0.00056078 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00303763 -0.03273920
|
||
19 -0.05571421 0.03760142 0.02798330 0.00000000 0.00000000
|
||
20 -0.92969556 0.53215182 0.09806847 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.25486195 -0.02364680
|
||
23 -0.92969556 0.53215182 0.09806847 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.02364680 0.25486195
|
||
25 -0.89788460 0.35097439 0.04643804 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.26780767 0.21041346
|
||
27 0.00000000 0.00000000 0.00000000 -0.09409976 -1.01419442
|
||
28 0.16005513 0.01355201 0.95991570 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.01419442 0.09409976
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.02581901 0.09517832
|
||
32 0.00000000 0.00000000 0.00000000 -0.21041346 -2.26780767
|
||
33 0.16005513 0.01355201 0.95991570 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.09517832 -1.02581901
|
||
35 0.40298493 0.03884279 2.22596588 0.00000000 0.00000000
|
||
36 -1.26206428 -2.54712927 0.44988140 0.00000000 0.00000000
|
||
37 -0.44704821 -1.50544482 0.13599837 0.00000000 0.00000000
|
||
38 1.91802773 7.58978556 -0.97902032 0.00000000 0.00000000
|
||
39 -0.06522801 -0.78478125 0.03130164 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -1.26590615 0.11745427
|
||
41 0.00000000 0.00000000 0.00000000 -0.11745427 -1.26590615
|
||
42 -0.10754794 -0.16243898 -1.40274728 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 4.78397327 -0.44387026
|
||
44 0.00000000 0.00000000 0.00000000 0.44387026 4.78397327
|
||
45 0.41938282 0.63408965 5.34906292 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.85391068 0.07922819
|
||
47 0.00000000 0.00000000 0.00000000 -0.07922819 -0.85391068
|
||
48 0.46517375 -1.22152741 -1.09809470 0.00000000 0.00000000
|
||
49 -0.03307888 -0.04542504 -0.00093310 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.03314879 -0.00307564
|
||
52 -0.03307888 -0.04542504 -0.00093310 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00307564 0.03314879
|
||
54 -0.01612539 -0.06505701 0.03188069 0.00000000 0.00000000
|
||
55 -0.36168060 -1.02580722 0.12884297 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.25549931 0.02370593
|
||
58 -0.36168060 -1.02580722 0.12884297 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.02370593 -0.25549931
|
||
60 -0.47024154 -0.87234627 0.05308421 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.86903726 0.17341444
|
||
62 0.00000000 0.00000000 0.00000000 -0.07755330 -0.83585887
|
||
63 -0.06194023 -0.09579557 -0.90805985 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.83585887 0.07755330
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.84703954 0.07859067
|
||
67 0.00000000 0.00000000 0.00000000 -0.17341444 -1.86903726
|
||
68 -0.06194023 -0.09579557 -0.90805985 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.07773513 0.00475261
|
||
68 0.04151589 0.00027490 0.06331576 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.03999165 0.00244503
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.89316390 0.00000000 0.00000000 -3.83266542 3.96601452
|
||
2 -0.33729458 0.00000000 0.00000000 0.62776198 -0.93801776
|
||
3 0.59572102 0.00000000 0.00000000 2.89656241 -4.07606540
|
||
4 -0.12851274 0.00000000 0.00000000 1.00430979 -0.90897610
|
||
5 0.00000000 -0.12000738 0.15383573 0.00000000 0.00000000
|
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6 0.00000000 0.15383573 0.12000738 0.00000000 0.00000000
|
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7 1.30128644 0.00000000 0.00000000 -0.22370859 2.93596786
|
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8 0.00000000 0.44931986 -0.57597666 0.00000000 0.00000000
|
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9 0.00000000 -0.57597666 -0.44931986 0.00000000 0.00000000
|
||
10 -5.18317684 0.00000000 0.00000000 0.35570230 -11.23798726
|
||
11 0.00000000 0.12896159 -0.16531401 0.00000000 0.00000000
|
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12 0.00000000 -0.16531401 -0.12896159 0.00000000 0.00000000
|
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13 1.03290586 0.00000000 0.00000000 0.24628960 -0.74161825
|
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14 0.29078586 0.00000000 0.00000000 0.58417136 -0.37316050
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 -0.52366928 0.67128411 0.00000000 0.00000000
|
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17 0.29078586 0.00000000 0.00000000 0.58417136 -0.37316050
|
||
18 0.00000000 0.67128411 0.52366928 0.00000000 0.00000000
|
||
19 -0.84963737 0.00000000 0.00000000 -0.75643922 0.48529325
|
||
20 -0.32869731 0.00000000 0.00000000 -0.66008699 0.67480733
|
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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22 0.00000000 0.48537061 -0.62218959 0.00000000 0.00000000
|
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23 -0.32869731 0.00000000 0.00000000 -0.66008699 0.67480733
|
||
24 0.00000000 -0.62218959 -0.48537061 0.00000000 0.00000000
|
||
25 -0.07569746 0.00000000 0.00000000 0.38271371 -2.33578387
|
||
26 0.00000000 -0.36503769 0.46793656 0.00000000 0.00000000
|
||
27 0.00000000 0.20926759 0.16324982 0.00000000 0.00000000
|
||
28 1.29846204 0.00000000 0.00000000 -0.27609044 2.71839827
|
||
29 0.00000000 -0.16324982 0.20926759 0.00000000 0.00000000
|
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.15269267 -0.19573453 0.00000000 0.00000000
|
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32 0.00000000 0.46793656 0.36503769 0.00000000 0.00000000
|
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33 1.29846204 0.00000000 0.00000000 -0.27609044 2.71839827
|
||
34 0.00000000 -0.19573453 -0.15269267 0.00000000 0.00000000
|
||
35 1.93752287 0.00000000 0.00000000 0.03475470 3.99293973
|
||
36 -0.92601562 0.00000000 0.00000000 -3.19462984 -4.18904928
|
||
37 0.33616718 0.00000000 0.00000000 0.48250877 0.96097416
|
||
38 -0.56455495 0.00000000 0.00000000 2.32693229 4.24961892
|
||
39 0.13711753 0.00000000 0.00000000 0.85634166 0.96922203
|
||
40 0.00000000 0.11767037 -0.15083995 0.00000000 0.00000000
|
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41 0.00000000 -0.15083995 -0.11767037 0.00000000 0.00000000
|
||
42 1.29872106 0.00000000 0.00000000 -0.13582795 2.90500415
|
||
43 0.00000000 -0.43385065 0.55614690 0.00000000 0.00000000
|
||
44 0.00000000 0.55614690 0.43385065 0.00000000 0.00000000
|
||
45 -5.13445783 0.00000000 0.00000000 1.01013480 -10.98170319
|
||
46 0.00000000 -0.12910686 0.16550023 0.00000000 0.00000000
|
||
47 0.00000000 0.16550023 0.12910686 0.00000000 0.00000000
|
||
48 1.02170853 0.00000000 0.00000000 -0.18048118 -0.78390704
|
||
49 -0.27572228 0.00000000 0.00000000 0.53949719 0.43360520
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.56416274 0.72319210 0.00000000 0.00000000
|
||
52 -0.27572228 0.00000000 0.00000000 0.53949719 0.43360520
|
||
53 0.00000000 0.72319210 0.56416274 0.00000000 0.00000000
|
||
54 0.82024181 0.00000000 0.00000000 -0.72861187 -0.58266266
|
||
55 0.31300813 0.00000000 0.00000000 -0.57624854 -0.73300068
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.50291491 -0.64467938 0.00000000 0.00000000
|
||
58 0.31300813 0.00000000 0.00000000 -0.57624854 -0.73300068
|
||
59 0.00000000 -0.64467938 -0.50291491 0.00000000 0.00000000
|
||
60 0.09208977 0.00000000 0.00000000 0.12519879 2.38091080
|
||
61 0.00000000 0.35828479 -0.45928012 0.00000000 0.00000000
|
||
62 0.00000000 -0.20539631 -0.16022983 0.00000000 0.00000000
|
||
63 1.29518448 0.00000000 0.00000000 -0.05842610 2.67566961
|
||
64 0.00000000 0.16022983 -0.20539631 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.15809046 0.20265388 0.00000000 0.00000000
|
||
67 0.00000000 -0.45928012 -0.35828479 0.00000000 0.00000000
|
||
68 1.29518448 0.00000000 0.00000000 -0.05842610 2.67566961
|
||
69 0.00000000 0.20265388 0.15809046 0.00000000 0.00000000
|
||
70 1.90380105 0.00000000 0.00000000 -0.51192278 3.84143932
|
||
61 62 63 64 65
|
||
1 3.12382471 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.64911629 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -2.19940178 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.79719841 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 1.09428566 0.13066320 0.89818099 -0.25847748
|
||
6 0.00000000 0.13066320 -1.09428566 -0.25847748 -0.89818099
|
||
7 1.00333635 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -7.27637275 -0.86883540 -5.52780442 1.59078515
|
||
9 0.00000000 -0.86883540 7.27637275 1.59078515 5.52780442
|
||
10 -6.25638018 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.52233251 0.06236912 0.48633321 -0.13995641
|
||
12 0.00000000 0.06236912 -0.52233251 -0.13995641 -0.48633321
|
||
13 0.50653591 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.10755850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.02180256 0.00260333 -0.03860183 0.01110879
|
||
17 -0.10755850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00260333 -0.02180256 0.01110879 0.03860183
|
||
19 -0.09650235 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.23804417 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00328155 0.00039183 0.00296212 -0.00085243
|
||
23 0.23804417 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00039183 -0.00328155 -0.00085243 -0.00296212
|
||
25 0.27294289 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 4.09810146 0.48933387 3.04275634 -0.87564089
|
||
27 0.00000000 0.21883676 -1.83272669 -0.39159851 -1.36076200
|
||
28 1.65460185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 1.83272669 0.21883676 1.36076200 -0.39159851
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 1.82159527 0.21750761 1.34712113 -0.38767296
|
||
32 0.00000000 0.48933387 -4.09810146 -0.87564089 -3.04275634
|
||
33 1.65460185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.21750761 -1.82159527 -0.38767296 -1.34712113
|
||
35 3.44578807 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 3.10621427 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.64693168 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -2.24026693 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.79490711 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.72637248 0.08673252 -1.18338152 0.34055216
|
||
41 0.00000000 0.08673252 -0.72637248 0.34055216 1.18338152
|
||
42 -1.14174724 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -5.00841381 -0.59802973 7.48350217 -2.15359358
|
||
44 0.00000000 -0.59802973 5.00841381 -2.15359358 -7.48350217
|
||
45 6.72560391 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.32829104 0.03919960 -0.62135535 0.17881292
|
||
47 0.00000000 0.03919960 -0.32829104 0.17881292 0.62135535
|
||
48 -0.45885957 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.11515974 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.03522368 -0.00420588 -0.03056162 0.00879499
|
||
52 -0.11515974 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00420588 0.03522368 0.00879499 0.03056162
|
||
54 -0.07342850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.25174970 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00087658 -0.00010467 0.00403543 -0.00116131
|
||
58 0.25174970 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00010467 0.00087658 -0.00116131 -0.00403543
|
||
60 0.12252373 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 2.84638034 0.33987209 -4.14966699 1.19418635
|
||
62 0.00000000 0.15199542 -1.27293999 0.53405637 1.85578749
|
||
63 -1.77046509 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 1.27293999 0.15199542 -1.85578749 0.53405637
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 1.26630145 0.15120274 -1.83936493 0.52933031
|
||
67 0.00000000 0.33987209 -2.84638034 1.19418635 4.14966699
|
||
68 -1.77046509 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.15120274 -1.26630145 0.52933031 1.83936493
|
||
70 -3.57106320 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 10.15211223 7.35422768 -2.42591353 -54.59158263 -56.50414429
|
||
2 -1.91134978 -1.81681803 0.72240676 26.50303593 27.09773220
|
||
3 -6.67455408 -4.59867128 1.03364245 31.96926520 34.02148540
|
||
4 -2.67924891 -2.01604497 0.40887811 15.46367403 15.64849189
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -2.07777005 -0.16520148 0.43069398 0.09967798 0.67728022
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 8.26747525 1.01541053 1.29740187 -0.18157282 -2.67529378
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.14217784 -0.07785311 -1.08781680 -0.04752405 0.39166763
|
||
14 -0.44985668 -0.15186449 -0.02998785 -3.53134850 -3.62590455
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.44985668 -0.15186449 -0.02998785 -3.53134850 -3.62590455
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.73850966 -0.61207870 0.17015783 -3.48182534 -3.59944666
|
||
20 0.56256022 0.33456986 -0.02920638 -3.27697735 -3.48808038
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.56256022 0.33456986 -0.02920638 -3.27697735 -3.48808038
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 2.09066041 0.36628217 -1.64443633 -3.27983919 -3.82606944
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -1.94775830 -0.41193810 -0.25357994 0.12582732 0.50647536
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -1.94775830 -0.41193810 -0.25357994 0.12582732 0.50647536
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -3.25186230 -0.68432762 -2.07899943 0.04640816 1.14287815
|
||
36 -6.60548254 10.75375408 2.48665847 -54.23154761 56.85261283
|
||
37 1.07306741 -2.42199911 -0.73316819 26.32987611 -27.26638151
|
||
38 4.43346343 -6.84902990 -1.07538373 31.75198622 -34.22513561
|
||
39 1.71525131 -2.90725442 -0.42462171 15.36402302 -15.74726666
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -1.84354928 0.90816353 0.41276788 -0.09544489 0.67778077
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 7.17922250 -3.95162345 1.43192622 0.16454208 -2.67604501
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.09734060 0.12508518 -1.09785883 0.05016335 0.39130805
|
||
49 0.36599478 -0.31810712 0.02742189 -3.50810240 3.64828279
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.36599478 -0.31810712 0.02742189 -3.50810240 3.64828279
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.43569350 -0.84932336 -0.17416715 -3.45872658 3.62146783
|
||
55 -0.39791689 0.52766126 0.03282596 -3.25450158 3.50876053
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.39791689 0.52766126 0.03282596 -3.25450158 3.50876053
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -1.78839936 1.11373599 1.64850600 -3.25550244 3.84681073
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -1.61973892 1.08906391 -0.28853908 -0.12263302 0.50719032
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -1.61973892 1.08906391 -0.28853908 -0.12263302 0.50719032
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -2.70212717 1.81959946 -2.15425093 -0.03887400 1.14299762
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49093372
|
||
2 0.07072845
|
||
3 0.23976255
|
||
4 0.35471258
|
||
5 0.43279846
|
||
6 0.43279846
|
||
7 0.61627801
|
||
8 0.66662943
|
||
9 0.66662943
|
||
10 0.96255465
|
||
11 1.15397128
|
||
12 1.23837485
|
||
13 1.70963946
|
||
14 1.74091777
|
||
15 1.74091777
|
||
16 1.95245354
|
||
17 1.95245354
|
||
18 1.97650845
|
||
19 1.97650845
|
||
20 2.02121501
|
||
21 2.02121501
|
||
22 2.25699944
|
||
23 2.25699944
|
||
24 2.33631553
|
||
25 2.66763324
|
||
26 2.81107154
|
||
27 2.81107154
|
||
28 3.07310976
|
||
29 3.13138104
|
||
30 3.84897666
|
||
31 4.43170594
|
||
32 4.43170594
|
||
33 4.47896211
|
||
34 4.54772776
|
||
35 4.54772776
|
||
36 4.93804661
|
||
37 5.66669864
|
||
38 5.66669864
|
||
39 5.76490588
|
||
40 5.76490588
|
||
41 6.01860537
|
||
42 6.01860537
|
||
43 6.12259881
|
||
44 6.12259881
|
||
45 6.16028301
|
||
46 6.46844181
|
||
47 6.46844181
|
||
48 7.41304485
|
||
49 7.41304485
|
||
50 8.09204873
|
||
51 8.09204873
|
||
52 8.23786678
|
||
53 8.23786678
|
||
54 8.26404434
|
||
55 8.26404434
|
||
56 8.49291328
|
||
57 8.61410537
|
||
58 8.61410537
|
||
59 9.02227867
|
||
60 9.18760125
|
||
61 9.59619219
|
||
62 9.69003089
|
||
63 9.69003089
|
||
64 9.78072497
|
||
65 9.78072497
|
||
66 9.84519488
|
||
67 9.93834218
|
||
68 10.56571703
|
||
69 22.57280073
|
||
70 23.80117906
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49093372
|
||
2 0.07072845
|
||
3 0.23976255
|
||
4 0.35471258
|
||
5 0.43279846
|
||
6 0.43279846
|
||
7 0.61627801
|
||
8 0.66662943
|
||
9 0.66662943
|
||
10 0.96255465
|
||
11 1.15397128
|
||
12 1.23837485
|
||
13 1.70963946
|
||
14 1.74091777
|
||
15 1.74091777
|
||
16 1.95245354
|
||
17 1.95245354
|
||
18 1.97650845
|
||
19 1.97650845
|
||
20 2.02121501
|
||
21 2.02121501
|
||
22 2.25699944
|
||
23 2.25699944
|
||
24 2.33631553
|
||
25 2.66763324
|
||
26 2.81107154
|
||
27 2.81107154
|
||
28 3.07310976
|
||
29 3.13138104
|
||
30 3.84897666
|
||
31 4.43170594
|
||
32 4.43170594
|
||
33 4.47896211
|
||
34 4.54772776
|
||
35 4.54772776
|
||
36 4.93804661
|
||
37 5.66669864
|
||
38 5.66669864
|
||
39 5.76490588
|
||
40 5.76490588
|
||
41 6.01860537
|
||
42 6.01860537
|
||
43 6.12259881
|
||
44 6.12259881
|
||
45 6.16028301
|
||
46 6.46844181
|
||
47 6.46844181
|
||
48 7.41304485
|
||
49 7.41304485
|
||
50 8.09204873
|
||
51 8.09204873
|
||
52 8.23786678
|
||
53 8.23786678
|
||
54 8.26404434
|
||
55 8.26404434
|
||
56 8.49291328
|
||
57 8.61410537
|
||
58 8.61410537
|
||
59 9.02227867
|
||
60 9.18760125
|
||
61 9.59619219
|
||
62 9.69003089
|
||
63 9.69003089
|
||
64 9.78072497
|
||
65 9.78072497
|
||
66 9.84519488
|
||
67 9.93834218
|
||
68 10.56571703
|
||
69 22.57280073
|
||
70 23.80117906
|
||
|
||
Total CPU time for UHF = 5.437 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.398 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.566599 | 15.417941 |
|
||
| 2 | 0.630385 | 17.153647 |
|
||
| 3 | 0.739169 | 20.113817 |
|
||
| 4 | 0.788260 | 21.449658 |
|
||
| 5 | 0.849899 | 23.126921 |
|
||
| 6 | 0.931154 | 25.338002 |
|
||
| 7 | 0.931154 | 25.338002 |
|
||
| 8 | 0.936019 | 25.470371 |
|
||
| 9 | 1.013067 | 27.566963 |
|
||
| 10 | 1.013067 | 27.566963 |
|
||
| 11 | 1.118849 | 30.445431 |
|
||
| 12 | 1.165008 | 31.701470 |
|
||
| 13 | 1.165008 | 31.701470 |
|
||
| 14 | 1.170047 | 31.838598 |
|
||
| 15 | 1.196560 | 32.560053 |
|
||
| 16 | 1.196560 | 32.560053 |
|
||
| 17 | 1.461151 | 39.759948 |
|
||
| 18 | 1.491578 | 40.587898 |
|
||
| 19 | 1.661378 | 45.208402 |
|
||
| 20 | 1.725508 | 46.953466 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.358987 -13.358987| -0.135722 -0.135722| 0.947401 0.947401| -13.487570 -13.487570|
|
||
| 2| 1.924619 1.924619| -0.764849 -0.764849| 0.973088 0.973088| 1.180354 1.180354|
|
||
| 3| 6.524271 6.524271| -0.313590 -0.313590| 0.988874 0.988874| 6.214171 6.214171|
|
||
| 4| 9.652221 9.652221| -1.012042 -1.012042| 0.961938 0.961938| 8.678700 8.678700|
|
||
| 5| 11.777046 11.777046| -0.651361 -0.651361| 0.978726 0.978726| 11.139542 11.139542|
|
||
| 6| 11.777046 11.777046| -0.651361 -0.651361| 0.978726 0.978726| 11.139542 11.139542|
|
||
| 7| 16.769779 16.769779| -1.453799 -1.453799| 0.758476 0.758476| 15.667107 15.667107|
|
||
| 8| 18.139911 18.139911| -0.893372 -0.893372| 0.954149 0.954149| 17.287501 17.287501|
|
||
| 9| 18.139911 18.139911| -0.893372 -0.893372| 0.954149 0.954149| 17.287501 17.287501|
|
||
| 10| 26.192446 26.192446| -1.170655 -1.170655| 0.787977 0.787977| 25.269997 25.269997|
|
||
| 11| 31.401158 31.401158| -1.658852 -1.658852| 0.557063 0.557063| 30.477073 30.477073|
|
||
| 12| 33.697896 33.697896| -1.018622 -1.018622| 0.579562 0.579562| 33.107542 33.107542|
|
||
| 13| 46.521659 46.521659| -1.250839 -1.250839| 0.416092 0.416092| 46.001195 46.001195|
|
||
| 14| 47.372786 47.372786| -1.065640 -1.065640| 0.874730 0.874730| 46.440638 46.440638|
|
||
| 15| 47.372786 47.372786| -1.065640 -1.065640| 0.874730 0.874730| 46.440638 46.440638|
|
||
| 16| 53.128967 53.128967| -0.495640 -0.495640| 0.815763 0.815763| 52.724643 52.724643|
|
||
| 17| 53.128967 53.128967| -0.495640 -0.495640| 0.815763 0.815763| 52.724643 52.724643|
|
||
| 18| 53.783534 53.783534| -1.037104 -1.037104| 0.473110 0.473110| 53.292870 53.292870|
|
||
| 19| 53.783534 53.783534| -1.037104 -1.037104| 0.473110 0.473110| 53.292870 53.292870|
|
||
| 20| 55.000062 55.000062| -0.848648 -0.848648| 0.879772 0.879772| 54.253445 54.253445|
|
||
| 21| 55.000062 55.000062| -0.848648 -0.848648| 0.879772 0.879772| 54.253445 54.253445|
|
||
| 22| 61.416083 61.416083| -1.485860 -1.485860| 0.891395 0.891395| 60.091594 60.091594|
|
||
| 23| 61.416083 61.416083| -1.485860 -1.485860| 0.891395 0.891395| 60.091594 60.091594|
|
||
| 24| 63.574384 63.574384| -15.755945 -15.755945| 0.015069 0.015069| 63.336961 63.336961|
|
||
| 25| 72.589998 72.589998| -1.772860 -1.772860| 0.683328 0.683328| 71.378554 71.378554|
|
||
| 26| 76.493153 76.493153| -1.606534 -1.606534| 0.441235 0.441235| 75.784293 75.784293|
|
||
| 27| 76.493153 76.493153| -1.606534 -1.606534| 0.441235 0.441235| 75.784293 75.784293|
|
||
| 28| 83.623576 83.623576| 0.062420 0.062420| 0.446234 0.446234| 83.651430 83.651430|
|
||
| 29| 85.209218 85.209218| -1.351436 -1.351436| 0.168321 0.168321| 84.981743 84.981743|
|
||
| 30| 104.735990 104.735990| 3.213956 3.213956| 0.165491 0.165491| 105.267871 105.267871|
|
||
| 31| 120.592861 120.592861| -1.008034 -1.008034| 0.818534 0.818534| 119.767750 119.767750|
|
||
| 32| 120.592861 120.592861| -1.008034 -1.008034| 0.818534 0.818534| 119.767750 119.767750|
|
||
| 33| 121.878767 121.878767| -0.811026 -0.811026| 0.639599 0.639599| 121.360036 121.360036|
|
||
| 34| 123.749976 123.749976| -1.112623 -1.112623| 0.416643 0.416643| 123.286409 123.286409|
|
||
| 35| 123.749976 123.749976| -1.112623 -1.112623| 0.416643 0.416643| 123.286409 123.286409|
|
||
| 36| 134.371093 134.371093| -1.979351 -1.979351| 0.747820 0.747820| 132.890895 132.890895|
|
||
| 37| 154.198724 154.198724| -0.682790 -0.682790| 0.109037 0.109037| 154.124275 154.124275|
|
||
| 38| 154.198724 154.198724| -0.682790 -0.682790| 0.109037 0.109037| 154.124275 154.124275|
|
||
| 39| 156.871079 156.871079| -0.789770 -0.789770| 0.920595 0.920595| 156.144021 156.144021|
|
||
| 40| 156.871079 156.871079| -0.789770 -0.789770| 0.920595 0.920595| 156.144021 156.144021|
|
||
| 41| 163.774594 163.774594| -1.342881 -1.342881| 0.935791 0.935791| 162.517938 162.517938|
|
||
| 42| 163.774594 163.774594| -1.342881 -1.342881| 0.935791 0.935791| 162.517938 162.517938|
|
||
| 43| 166.604400 166.604400| -1.614031 -1.614031| 0.917489 0.917489| 165.123545 165.123545|
|
||
| 44| 166.604400 166.604400| -1.614031 -1.614031| 0.917489 0.917489| 165.123545 165.123545|
|
||
| 45| 167.629839 167.629839| -0.618082 -0.618082| 0.515291 0.515291| 167.311347 167.311347|
|
||
| 46| 176.015267 176.015267| -0.340913 -0.340913| 0.357955 0.357955| 175.893236 175.893236|
|
||
| 47| 176.015267 176.015267| -0.340913 -0.340913| 0.357955 0.357955| 175.893236 175.893236|
|
||
| 48| 201.719225 201.719225| -3.789890 -3.789890| 0.196390 0.196390| 200.974930 200.974930|
|
||
| 49| 201.719225 201.719225| -3.789890 -3.789890| 0.196390 0.196390| 200.974930 200.974930|
|
||
| 50| 220.195862 220.195862| -2.054185 -2.054185| 0.513197 0.513197| 219.141660 219.141660|
|
||
| 51| 220.195862 220.195862| -2.054185 -2.054185| 0.513197 0.513197| 219.141660 219.141660|
|
||
| 52| 224.163773 224.163773| -3.560846 -3.560846| 0.526010 0.526010| 222.290732 222.290732|
|
||
| 53| 224.163773 224.163773| -3.560846 -3.560846| 0.526010 0.526010| 222.290732 222.290732|
|
||
| 54| 224.876100 224.876100| -2.528729 -2.528729| 0.430489 0.430489| 223.787510 223.787510|
|
||
| 55| 224.876100 224.876100| -2.528729 -2.528729| 0.430489 0.430489| 223.787510 223.787510|
|
||
| 56| 231.103942 231.103942| -1.266393 -1.266393| 0.690534 0.690534| 230.229455 230.229455|
|
||
| 57| 234.401746 234.401746| -3.580688 -3.580688| 0.402729 0.402729| 232.959699 232.959699|
|
||
| 58| 234.401746 234.401746| -3.580688 -3.580688| 0.402729 0.402729| 232.959699 232.959699|
|
||
| 59| 245.508708 245.508708| -3.949931 -3.949931| 0.663116 0.663116| 242.889447 242.889447|
|
||
| 60| 250.007364 250.007364| -2.440979 -2.440979| 0.597410 0.597410| 248.549099 248.549099|
|
||
| 61| 261.125690 261.125690| -2.280640 -2.280640| 0.464079 0.464079| 260.067293 260.067293|
|
||
| 62| 263.679171 263.679171| -2.434246 -2.434246| 0.794099 0.794099| 261.746138 261.746138|
|
||
| 63| 263.679171 263.679171| -2.434246 -2.434246| 0.794099 0.794099| 261.746138 261.746138|
|
||
| 64| 266.147083 266.147083| -3.042757 -3.042757| 0.269237 0.269237| 265.327859 265.327859|
|
||
| 65| 266.147083 266.147083| -3.042757 -3.042757| 0.269237 0.269237| 265.327859 265.327859|
|
||
| 66| 267.901398 267.901398| -3.305791 -3.305791| 0.505595 0.505595| 266.230005 266.230005|
|
||
| 67| 270.436065 270.436065| -3.565810 -3.565810| 0.533153 0.533153| 268.534943 268.534943|
|
||
| 68| 287.507805 287.507805| 10.546191 10.546191| 0.066048 0.066048| 288.204359 288.204359|
|
||
| 69| 614.237194 614.237194| -1.084473 -1.084473| 0.967119 0.967119| 613.188379 613.188379|
|
||
| 70| 647.663071 647.663071| 0.374377 0.374377| 0.735947 0.735947| 647.938592 647.938592|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.487570 eV
|
||
UG0W0 LUMO energy: 1.180354 eV
|
||
UG0W0 HOMO-LUMO gap : 14.667925 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.076931 au
|
||
RPA@UG0W0 correlation energy: -0.044641 au
|
||
GM@UG0W0 total energy : -1.114643 au
|
||
GM@UG0W0 correlation energy: -0.082353 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.199578 | 5.430799 |
|
||
| 2 | 0.321288 | 8.742688 |
|
||
| 3 | 0.448752 | 12.211158 |
|
||
| 4 | 0.503000 | 13.687336 |
|
||
| 5 | 0.537406 | 14.623553 |
|
||
| 6 | 0.537406 | 14.623553 |
|
||
| 7 | 0.540445 | 14.706249 |
|
||
| 8 | 0.597046 | 16.246453 |
|
||
| 9 | 0.631397 | 17.181177 |
|
||
| 10 | 0.631397 | 17.181177 |
|
||
| 11 | 0.725673 | 19.746557 |
|
||
| 12 | 0.783799 | 21.328269 |
|
||
| 13 | 0.800962 | 21.795287 |
|
||
| 14 | 0.800962 | 21.795287 |
|
||
| 15 | 0.836727 | 22.768513 |
|
||
| 16 | 0.836727 | 22.768513 |
|
||
| 17 | 1.103472 | 30.026997 |
|
||
| 18 | 1.134602 | 30.874090 |
|
||
| 19 | 1.248711 | 33.979170 |
|
||
| 20 | 1.297127 | 35.296616 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
2 -0.000000 0.000000 1.629819 2.656309 0.568960
|
||
3 -0.000000 0.000000 -0.141945 0.020148 0.006028
|
||
4 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
6 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
7 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
8 0.000000 0.000000 -0.356823 0.127323 0.050678
|
||
9 -1.265043 -0.455614 -0.000000 1.807917 0.761009
|
||
10 0.455614 -1.265043 -0.000000 1.807917 0.761009
|
||
11 -0.000000 -0.000000 0.464185 0.215468 0.104239
|
||
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 0.202174 0.045190 0.000000 0.042917 0.022916
|
||
14 0.045190 -0.202174 -0.000000 0.042917 0.022916
|
||
15 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
16 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
17 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
18 -0.000000 -0.000000 -0.111804 0.012500 0.009455
|
||
19 -0.000000 0.000000 0.067091 0.004501 0.003747
|
||
20 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 5.430799 eV f = 0.0000 <S**2> = 1.1485
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.675976
|
||
1A -> 4A = -0.204113
|
||
1B -> 2B = 0.675976
|
||
1B -> 4B = -0.204113
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.742688 eV f = 0.5690 <S**2> = 0.0614
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.692709
|
||
1A -> 3A = 0.134565
|
||
1B -> 2B = 0.692709
|
||
1B -> 3B = -0.134565
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.211158 eV f = 0.0060 <S**2> = 1.7208
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.139637
|
||
1A -> 3A = -0.682830
|
||
1B -> 2B = 0.139637
|
||
1B -> 3B = 0.682830
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.687336 eV f = 0.0000 <S**2> = 0.8410
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.661348
|
||
1A -> 4A = -0.231668
|
||
1B -> 3B = 0.661348
|
||
1B -> 4B = -0.231668
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.623553 eV f = 0.0000 <S**2> = 1.7289
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.698534
|
||
1B -> 5B = 0.705232
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.623553 eV f = 0.0000 <S**2> = 1.7289
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.698534
|
||
1B -> 6B = 0.705232
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.706249 eV f = 0.0000 <S**2> = 1.1500
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.187916
|
||
1A -> 3A = 0.249072
|
||
1A -> 4A = 0.631536
|
||
1B -> 2B = 0.187916
|
||
1B -> 3B = 0.249072
|
||
1B -> 4B = 0.631536
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.246453 eV f = 0.0507 <S**2> = 0.2327
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.699441
|
||
1B -> 4B = 0.699441
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.181177 eV f = 0.7610 <S**2> = 0.2862
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.704622
|
||
1B -> 5B = -0.698374
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.181177 eV f = 0.7610 <S**2> = 0.2862
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.704622
|
||
1B -> 6B = -0.698374
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.746557 eV f = 0.1042 <S**2> = 1.7325
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.701447
|
||
1B -> 7B = 0.701447
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 21.328269 eV f = 0.0000 <S**2> = 0.2607
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.704972
|
||
1B -> 7B = -0.704972
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.795287 eV f = 0.0229 <S**2> = 1.7131
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.701659
|
||
1B -> 8B = -0.685485
|
||
1B -> 9B = -0.161704
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.795287 eV f = 0.0229 <S**2> = 1.7131
|
||
-------------------------------------------------------------
|
||
1A -> 9A = 0.701659
|
||
1B -> 8B = -0.161704
|
||
1B -> 9B = 0.685485
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.768513 eV f = 0.0000 <S**2> = 0.2714
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.631473
|
||
1A -> 9A = 0.316265
|
||
1B -> 8B = -0.579129
|
||
1B -> 9B = -0.404217
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.768513 eV f = 0.0000 <S**2> = 0.2714
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.316265
|
||
1A -> 9A = 0.631473
|
||
1B -> 8B = 0.404217
|
||
1B -> 9B = -0.579129
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 30.026997 eV f = 0.0000 <S**2> = 1.7342
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.702376
|
||
1B -> 10B = -0.702376
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 30.874090 eV f = 0.0095 <S**2> = 0.2715
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.704311
|
||
1B -> 10B = 0.704311
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.979170 eV f = 0.0037 <S**2> = 1.6212
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.701897
|
||
1B -> 11B = -0.701897
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.296616 eV f = 0.0000 <S**2> = 0.8161
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.674270
|
||
1A -> 12A = 0.208018
|
||
1B -> 11B = 0.674270
|
||
1B -> 12B = -0.208018
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.310958
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0322906952
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.533 seconds
|
||
|
||
Total CPU time for QuAcK = 22.545 seconds
|
||
|