2754 lines
200 KiB
Plaintext
2754 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 3.599399 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 1.8897261255
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------------------
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Nuclear repulsion energy = 0.5291772107
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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 = 1.205 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 | -1.0513816971 | -0.6833555104 | 1.000000 |
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| 2 | -1.0989638762 | -0.6024116988 | 0.021860 |
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| 3 | -1.1011792120 | -0.5858349764 | 0.008723 |
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| 4 | -1.1015796615 | -0.5818994746 | 0.006444 |
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||
| 5 | -1.1018166212 | -0.5806521025 | 0.005321 |
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||
| 6 | -1.1019873494 | -0.5800794315 | 0.004538 |
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||
| 7 | -1.1021127829 | -0.5797335567 | 0.003898 |
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||
| 8 | -1.1022052945 | -0.5794956302 | 0.003351 |
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||
| 9 | -1.1022736601 | -0.5793237316 | 0.002882 |
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||
| 10 | -1.1023242523 | -0.5791973745 | 0.002480 |
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||
| 11 | -1.1023617301 | -0.5791039209 | 0.002135 |
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||
| 12 | -1.1023895140 | -0.5790346426 | 0.001839 |
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||
| 13 | -1.1024101230 | -0.5789832364 | 0.001584 |
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||
| 14 | -1.1024254164 | -0.5789450741 | 0.001365 |
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||
| 15 | -1.1024367687 | -0.5789167365 | 0.001176 |
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||
| 16 | -1.1024451974 | -0.5788956909 | 0.001013 |
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||
| 17 | -1.1024514566 | -0.5788800593 | 0.000873 |
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||
| 18 | -1.1024561053 | -0.5788684480 | 0.000752 |
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||
| 19 | -1.1024595581 | -0.5788598225 | 0.000649 |
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||
| 20 | -1.1024621229 | -0.5788534149 | 0.000559 |
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||
| 21 | -1.1024640282 | -0.5788486546 | 0.000482 |
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||
| 22 | -1.1024654437 | -0.5788451181 | 0.000415 |
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||
| 23 | -1.1024664952 | -0.5788424907 | 0.000358 |
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||
| 24 | -1.1024672764 | -0.5788405387 | 0.000308 |
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||
| 25 | -1.1024678568 | -0.5788390885 | 0.000266 |
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||
| 26 | -1.1024682879 | -0.5788380111 | 0.000229 |
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||
| 27 | -1.1024686083 | -0.5788372106 | 0.000198 |
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||
| 28 | -1.1024688463 | -0.5788366158 | 0.000170 |
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||
| 29 | -1.1024690231 | -0.5788361740 | 0.000147 |
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||
| 30 | -1.1024691545 | -0.5788358457 | 0.000127 |
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||
| 31 | -1.1024692521 | -0.5788356018 | 0.000109 |
|
||
| 32 | -1.1024693246 | -0.5788354206 | 0.000094 |
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||
| 33 | -1.1024693785 | -0.5788352859 | 0.000081 |
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||
| 34 | -1.1024694185 | -0.5788351859 | 0.000070 |
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||
| 35 | -1.1024694483 | -0.5788351116 | 0.000060 |
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||
| 36 | -1.1024694704 | -0.5788350564 | 0.000052 |
|
||
| 37 | -1.1024694868 | -0.5788350154 | 0.000045 |
|
||
| 38 | -1.1024694990 | -0.5788349849 | 0.000039 |
|
||
| 39 | -1.1024695080 | -0.5788349622 | 0.000033 |
|
||
| 40 | -1.1024695148 | -0.5788349454 | 0.000029 |
|
||
| 41 | -1.1024695198 | -0.5788349329 | 0.000025 |
|
||
| 42 | -1.1024695235 | -0.5788349236 | 0.000021 |
|
||
| 43 | -1.1024695262 | -0.5788349167 | 0.000018 |
|
||
| 44 | -1.1024695283 | -0.5788349116 | 0.000016 |
|
||
| 45 | -1.1024695298 | -0.5788349078 | 0.000014 |
|
||
| 46 | -1.1024695310 | -0.5788349050 | 0.000012 |
|
||
| 47 | -1.1024695318 | -0.5788349029 | 0.000010 |
|
||
| 48 | -1.1024695324 | -0.5788349013 | 0.000009 |
|
||
| 49 | -1.1024695329 | -0.5788349001 | 0.000008 |
|
||
| 50 | -1.1024695332 | -0.5788348993 | 0.000006 |
|
||
| 51 | -1.1024695335 | -0.5788348986 | 0.000006 |
|
||
| 52 | -1.1024695337 | -0.5788348982 | 0.000005 |
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||
| 53 | -1.1024695338 | -0.5788348978 | 0.000004 |
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||
| 54 | -1.1024695339 | -0.5788348975 | 0.000004 |
|
||
| 55 | -1.1024695340 | -0.5788348973 | 0.000003 |
|
||
| 56 | -1.1024695341 | -0.5788348972 | 0.000003 |
|
||
| 57 | -1.1024695341 | -0.5788348971 | 0.000002 |
|
||
| 58 | -1.1024695341 | -0.5788348970 | 0.000002 |
|
||
| 59 | -1.1024695342 | -0.5788348970 | 0.000002 |
|
||
| 60 | -1.1024695342 | -0.5788348969 | 0.000001 |
|
||
| 61 | -1.1024695342 | -0.5788348969 | 0.000001 |
|
||
| 62 | -1.1024695342 | -0.5788348969 | 0.000001 |
|
||
| 63 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
||
| 64 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
||
| 65 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
||
| 66 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
||
| 67 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
||
| 68 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 69 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 70 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 71 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 72 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 73 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 74 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 75 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 76 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 77 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 78 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
| 79 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -2.2104816417 au
|
||
One-electron a energy: -1.1052408208 au
|
||
One-electron b energy: -1.1052408208 au
|
||
Kinetic energy: 0.9200216688 au
|
||
Kinetic a energy: 0.4600108344 au
|
||
Kinetic b energy: 0.4600108344 au
|
||
Potential energy: -3.1305033104 au
|
||
Potential a energy: -1.5652516552 au
|
||
Potential b energy: -1.5652516552 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.5788348968 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.5788348968 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 1.1576697936 au
|
||
Hartree aa energy: 0.2894174484 au
|
||
Hartree ab energy: 0.5788348968 au
|
||
Hartree bb energy: 0.2894174484 au
|
||
Exchange energy: -0.5788348968 au
|
||
Exchange a energy: -0.2894174484 au
|
||
Exchange b energy: -0.2894174484 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.6316467449 au
|
||
Nuclear repulsion: 0.5291772107 au
|
||
UHF energy: -1.1024695342 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -14.324235 eV
|
||
UHF LUMO a energy: 2.985014 eV
|
||
UHF HOMOa-LUMOa gap: 17.309249 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -14.324235 eV
|
||
UHF LUMO b energy: 2.985014 eV
|
||
UHF HOMOb-LUMOb gap : 17.309249 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.000000
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
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||
-0.000000 -0.000000 0.000000 0.000000
|
||
-------------------------------------------------
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-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
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||
1 -0.72580115 -0.47780890 0.09048279 0.20810922 0.00000000
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2 0.03032917 -0.10137014 0.19579599 -0.41720170 0.00000000
|
||
3 0.08803548 0.56070854 -1.68179207 1.89210496 0.00000000
|
||
4 0.08114955 -1.82615300 1.12198081 -2.72346423 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47108073
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.04562480
|
||
7 -0.00515641 -0.02013855 -0.00653538 -0.10099895 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.68744132
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.16343096
|
||
10 -0.00243979 0.06300090 0.00141568 0.24792644 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.85530287
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.08283723
|
||
13 -0.02347439 -0.08899103 -0.00686400 -0.58084238 0.00000000
|
||
14 -0.00112622 -0.00503301 0.01537626 -0.01217936 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00414119
|
||
17 -0.00112622 -0.00503301 0.01537626 -0.01217936 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00040108
|
||
19 -0.00220970 -0.00970778 0.01647672 -0.02848647 0.00000000
|
||
20 0.00040694 -0.06752804 0.20279398 -0.21798714 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00430856
|
||
23 0.00040694 -0.06752804 0.20279398 -0.21798714 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041729
|
||
25 -0.00419215 -0.12066531 0.17879730 -0.40614302 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.68418635
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.02963433
|
||
28 -0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30597744
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30872678
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.06626437
|
||
33 -0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02990060
|
||
35 -0.00382195 -0.05005847 -0.00564520 -0.19720810 0.00000000
|
||
36 -0.72579961 0.47780982 0.09048283 -0.20810937 0.00000000
|
||
37 0.03032927 0.10137018 0.19579567 0.41720218 0.00000000
|
||
38 0.08803581 -0.56071007 -1.68179004 -1.89210737 0.00000000
|
||
39 0.08114979 1.82615408 1.12197646 2.72346537 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47108052
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.04562478
|
||
42 0.00515642 -0.02013862 0.00653547 -0.10099881 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.68744061
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.16343089
|
||
45 0.00243978 0.06300111 -0.00141591 0.24792603 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.85530218
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.08283717
|
||
48 0.02347440 -0.08899126 0.00686441 -0.58084200 0.00000000
|
||
49 -0.00112622 0.00503302 0.01537625 0.01217938 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00414119
|
||
52 -0.00112622 0.00503302 0.01537625 0.01217938 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00040108
|
||
54 -0.00220970 0.00970779 0.01647669 0.02848649 0.00000000
|
||
55 0.00040694 0.06752819 0.20279376 0.21798748 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00430858
|
||
58 0.00040694 0.06752819 0.20279376 0.21798748 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00041729
|
||
60 -0.00419215 0.12066546 0.17879691 0.40614330 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.68418606
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.02963431
|
||
63 0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30597731
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30872664
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.06626434
|
||
68 0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.02990059
|
||
70 0.00382196 -0.05005856 0.00564538 -0.19720791 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.20065848 0.00000000 0.00000000 -0.26714354
|
||
2 0.00000000 0.08686534 0.00000000 0.00000000 -0.31301019
|
||
3 0.00000000 -1.15536393 0.00000000 0.00000000 -7.82286543
|
||
4 0.00000000 0.41433408 0.00000000 0.00000000 -0.99033359
|
||
5 0.04562480 0.00000000 -0.64774953 0.09414587 0.00000000
|
||
6 0.47108073 0.00000000 -0.09414587 -0.64774953 0.00000000
|
||
7 0.00000000 0.64722537 0.00000000 0.00000000 -0.34869167
|
||
8 -0.16343096 0.00000000 2.38339895 -0.34641040 0.00000000
|
||
9 -1.68744132 0.00000000 0.34641040 2.38339895 0.00000000
|
||
10 0.00000000 -2.33843878 0.00000000 0.00000000 0.94954802
|
||
11 0.08283723 0.00000000 -1.69950727 0.24701152 0.00000000
|
||
12 0.85530287 0.00000000 -0.24701152 -1.69950727 0.00000000
|
||
13 0.00000000 1.38578115 0.00000000 0.00000000 -5.61068399
|
||
14 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957621
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00040108 0.00000000 0.00784905 -0.00114080 0.00000000
|
||
17 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957621
|
||
18 0.00414119 0.00000000 0.00114080 0.00784905 0.00000000
|
||
19 0.00000000 -0.01360096 0.00000000 0.00000000 -0.01506471
|
||
20 0.00000000 0.04237169 0.00000000 0.00000000 0.15599598
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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3 0.00000000 -1.50575796 0.72387701 -31.68583785 38.81642486
|
||
4 0.00000000 -0.48635130 0.15405681 -15.47425216 16.81444700
|
||
5 0.25702831 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.20242360 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.44602930 -1.96695942 0.22173493 1.44288124
|
||
8 -2.22233926 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.75021154 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -2.34223712 10.02901550 -0.35438457 -4.30512742
|
||
11 0.31950965 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.25163101 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.48997936 1.83908273 0.05369492 1.95834438
|
||
14 0.00000000 0.00646950 0.28850978 3.51905209 -3.84722241
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.50237089 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00646950 0.28850978 3.51905209 -3.84722241
|
||
18 0.39564406 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.37505762 2.01788346 3.61217085 -3.11091617
|
||
20 0.00000000 0.03583016 0.57646259 3.21022088 -3.87280043
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.40905054 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.03583016 0.57646259 3.21022088 -3.87280043
|
||
24 0.32214927 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 1.06748659 4.47620376 3.22188320 -3.02907923
|
||
26 1.20864782 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.42569148 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.31447469 -1.42565985 0.07833803 0.89222004
|
||
29 0.54052374 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.42096376 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.95187508 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.31447469 -1.42565985 0.07833803 0.89222004
|
||
34 1.11908529 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 2.17028354 -0.67026970 0.06028421 2.94101328
|
||
36 0.00000000 2.01213010 -0.87764220 54.47972150 60.55452077
|
||
37 0.00000000 -1.19162135 -2.30590799 -26.60230692 -28.96319461
|
||
38 0.00000000 -1.50575805 -0.72387709 -31.68583755 -38.81642511
|
||
39 0.00000000 -0.48635133 -0.15405685 -15.47425203 -16.81444712
|
||
40 -0.25702837 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.20242365 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.44602922 -1.96695942 -0.22173495 1.44288124
|
||
43 2.22233975 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 1.75021192 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 2.34223762 10.02901548 0.35438461 -4.30512741
|
||
46 -0.31950968 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.25163103 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.48997940 1.83908272 -0.05369494 1.95834438
|
||
49 0.00000000 0.00646950 -0.28850979 3.51905206 3.84722244
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.50237090 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00646950 -0.28850979 3.51905206 3.84722244
|
||
53 0.39564407 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.37505762 -2.01788347 3.61217082 3.11091620
|
||
55 0.00000000 0.03583016 -0.57646258 3.21022085 3.87280045
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.40905054 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.03583016 -0.57646258 3.21022085 3.87280045
|
||
59 0.32214927 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 1.06748658 -4.47620375 3.22188317 3.02907926
|
||
61 -1.20864810 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.42569157 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.31447480 -1.42565984 -0.07833804 0.89222004
|
||
64 -0.54052386 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.42096388 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.95187530 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.31447480 -1.42565984 -0.07833804 0.89222004
|
||
69 -1.11908538 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -2.17028379 -0.67026969 -0.06028424 2.94101328
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.72579961 -0.47780982 -0.09048283 0.20810937 0.00000000
|
||
2 0.03032927 -0.10137018 -0.19579567 -0.41720218 0.00000000
|
||
3 0.08803581 0.56071007 1.68179004 1.89210737 0.00000000
|
||
4 0.08114979 -1.82615408 -1.12197646 -2.72346537 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.46180936
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.10358855
|
||
7 -0.00515642 -0.02013862 0.00653547 -0.10099881 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.65423073
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.37106083
|
||
10 -0.00243978 0.06300111 -0.00141591 0.24792603 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.83846930
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.18807722
|
||
13 -0.02347440 -0.08899126 0.00686441 -0.58084200 0.00000000
|
||
14 -0.00112622 -0.00503302 -0.01537625 -0.01217938 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00405969
|
||
17 -0.00112622 -0.00503302 -0.01537625 -0.01217938 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091063
|
||
19 -0.00220970 -0.00970779 -0.01647669 -0.02848649 0.00000000
|
||
20 0.00040694 -0.06752819 -0.20279376 -0.21798748 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00422378
|
||
23 0.00040694 -0.06752819 -0.20279376 -0.21798748 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00094744
|
||
25 -0.00419215 -0.12066546 -0.17879691 -0.40614330 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.67072085
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.06728308
|
||
28 -0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.29995548
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.30265071
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.15044953
|
||
33 -0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.06788764
|
||
35 -0.00382196 -0.05005856 0.00564538 -0.19720791 0.00000000
|
||
36 -0.72580115 0.47780890 -0.09048279 -0.20810922 0.00000000
|
||
37 0.03032917 0.10137014 -0.19579599 0.41720170 0.00000000
|
||
38 0.08803548 -0.56070854 1.68179207 -1.89210496 0.00000000
|
||
39 0.08114955 1.82615300 -1.12198081 2.72346423 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.46180957
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.10358860
|
||
42 0.00515641 -0.02013855 -0.00653538 -0.10099895 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.65423144
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.37106099
|
||
45 0.00243979 0.06300090 0.00141568 0.24792644 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.83846998
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.18807737
|
||
48 0.02347439 -0.08899103 -0.00686400 -0.58084238 0.00000000
|
||
49 -0.00112622 0.00503301 -0.01537626 0.01217936 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00405968
|
||
52 -0.00112622 0.00503301 -0.01537626 0.01217936 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00091063
|
||
54 -0.00220970 0.00970778 -0.01647672 0.02848647 0.00000000
|
||
55 0.00040694 0.06752804 -0.20279398 0.21798714 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00422377
|
||
58 0.00040694 0.06752804 -0.20279398 0.21798714 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094743
|
||
60 -0.00419215 0.12066531 -0.17879730 0.40614302 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.67072114
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.06728311
|
||
63 0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.29995561
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.30265085
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.15044960
|
||
68 0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.06788767
|
||
70 0.00382195 -0.05005847 -0.00564520 -0.19720810 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.20065829 0.00000000 0.00000000 -0.26714170
|
||
2 0.00000000 0.08686542 0.00000000 0.00000000 -0.31300919
|
||
3 0.00000000 -1.15536545 0.00000000 0.00000000 -7.82286980
|
||
4 0.00000000 0.41433435 0.00000000 0.00000000 -0.99033325
|
||
5 -0.10358855 0.00000000 -0.62968988 -0.17870082 0.00000000
|
||
6 -0.46180936 0.00000000 -0.17870082 0.62968988 0.00000000
|
||
7 0.00000000 0.64722536 0.00000000 0.00000000 -0.34869203
|
||
8 0.37106083 0.00000000 2.31694836 0.65753093 0.00000000
|
||
9 1.65423073 0.00000000 0.65753093 -2.31694836 0.00000000
|
||
10 0.00000000 -2.33843878 0.00000000 0.00000000 0.94954937
|
||
11 -0.18807722 0.00000000 -1.65212362 -0.46885912 0.00000000
|
||
12 -0.83846930 0.00000000 -0.46885912 1.65212362 0.00000000
|
||
13 0.00000000 1.38578053 0.00000000 0.00000000 -5.61068464
|
||
14 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957617
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00091063 0.00000000 0.00763021 0.00216539 0.00000000
|
||
17 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957617
|
||
18 -0.00405969 0.00000000 0.00216539 -0.00763021 0.00000000
|
||
19 0.00000000 -0.01360096 0.00000000 0.00000000 -0.01506465
|
||
20 0.00000000 0.04237176 0.00000000 0.00000000 0.15599673
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00094744 0.00000000 -0.04298887 -0.01219989 0.00000000
|
||
23 0.00000000 0.04237176 0.00000000 0.00000000 0.15599673
|
||
24 0.00422378 0.00000000 -0.01219989 0.04298887 0.00000000
|
||
25 0.00000000 0.10296595 0.00000000 0.00000000 -0.87396002
|
||
26 -0.15044953 0.00000000 -0.91003856 -0.25826147 0.00000000
|
||
27 -0.29995548 0.00000000 -0.11549804 0.40698162 0.00000000
|
||
28 0.00000000 0.42456532 0.00000000 0.00000000 -0.21088746
|
||
29 -0.06728308 0.00000000 -0.40698162 -0.11549804 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.06788764 0.00000000 -0.41786857 -0.11858767 0.00000000
|
||
32 -0.67072085 0.00000000 -0.25826147 0.91003856 0.00000000
|
||
33 0.00000000 0.42456532 0.00000000 0.00000000 -0.21088746
|
||
34 -0.30265071 0.00000000 -0.11858767 0.41786857 0.00000000
|
||
35 0.00000000 0.93824536 0.00000000 0.00000000 -0.68761490
|
||
36 0.00000000 0.20065848 0.00000000 0.00000000 0.26714354
|
||
37 0.00000000 0.08686534 0.00000000 0.00000000 0.31301019
|
||
38 0.00000000 -1.15536393 0.00000000 0.00000000 7.82286543
|
||
39 0.00000000 0.41433408 0.00000000 0.00000000 0.99033359
|
||
40 -0.10358860 0.00000000 0.62968957 0.17870073 0.00000000
|
||
41 -0.46180957 0.00000000 0.17870073 -0.62968957 0.00000000
|
||
42 0.00000000 -0.64722537 0.00000000 0.00000000 -0.34869167
|
||
43 0.37106099 0.00000000 -2.31694718 -0.65753059 0.00000000
|
||
44 1.65423144 0.00000000 -0.65753059 2.31694718 0.00000000
|
||
45 0.00000000 2.33843878 0.00000000 0.00000000 0.94954802
|
||
46 -0.18807737 0.00000000 1.65212315 0.46885899 0.00000000
|
||
47 -0.83846998 0.00000000 0.46885899 -1.65212315 0.00000000
|
||
48 0.00000000 -1.38578115 0.00000000 0.00000000 -5.61068399
|
||
49 0.00000000 0.00861419 0.00000000 0.00000000 0.00957621
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00091063 0.00000000 0.00763021 0.00216539 0.00000000
|
||
52 0.00000000 0.00861419 0.00000000 0.00000000 0.00957621
|
||
53 0.00405968 0.00000000 0.00216539 -0.00763021 0.00000000
|
||
54 0.00000000 -0.01360096 0.00000000 0.00000000 0.01506471
|
||
55 0.00000000 0.04237169 0.00000000 0.00000000 -0.15599598
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00094743 0.00000000 -0.04298885 -0.01219988 0.00000000
|
||
58 0.00000000 0.04237169 0.00000000 0.00000000 -0.15599598
|
||
59 -0.00422377 0.00000000 -0.01219988 0.04298885 0.00000000
|
||
60 0.00000000 0.10296592 0.00000000 0.00000000 0.87396061
|
||
61 -0.15044960 0.00000000 0.91003809 0.25826134 0.00000000
|
||
62 -0.29995561 0.00000000 0.11549798 -0.40698141 0.00000000
|
||
63 0.00000000 -0.42456533 0.00000000 0.00000000 -0.21088722
|
||
64 -0.06728311 0.00000000 0.40698141 0.11549798 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.06788767 0.00000000 0.41786836 0.11858761 0.00000000
|
||
67 -0.67072114 0.00000000 0.25826134 -0.91003809 0.00000000
|
||
68 0.00000000 -0.42456533 0.00000000 0.00000000 -0.21088722
|
||
69 -0.30265085 0.00000000 0.11858761 -0.41786836 0.00000000
|
||
70 0.00000000 -0.93824538 0.00000000 0.00000000 -0.68761437
|
||
11 12 13 14 15
|
||
1 1.91668481 1.92128059 0.00000000 0.00000000 0.43616201
|
||
2 0.93141668 1.44519807 0.00000000 0.00000000 0.27080795
|
||
3 -4.31266142 -8.48372577 0.00000000 0.00000000 -1.31910246
|
||
4 0.27862929 1.18735952 0.00000000 0.00000000 0.18843047
|
||
5 0.00000000 0.00000000 0.56356250 -1.32668523 0.00000000
|
||
6 0.00000000 0.00000000 -1.32668523 -0.56356250 0.00000000
|
||
7 -0.24519608 0.08931534 0.00000000 0.00000000 1.51459111
|
||
8 0.00000000 0.00000000 -2.12550679 5.00366588 0.00000000
|
||
9 0.00000000 0.00000000 5.00366588 2.12550679 0.00000000
|
||
10 0.90930478 -0.21909728 0.00000000 0.00000000 -5.79257703
|
||
11 0.00000000 0.00000000 0.38448816 -0.90512545 0.00000000
|
||
12 0.00000000 0.00000000 -0.90512545 -0.38448816 0.00000000
|
||
13 -0.38061891 -1.60285147 0.00000000 0.00000000 1.40042651
|
||
14 0.03833702 0.02482922 0.00000000 0.00000000 0.02029796
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00601734 -0.01416546 0.00000000
|
||
17 0.03833702 0.02482922 0.00000000 0.00000000 0.02029796
|
||
18 0.00000000 0.00000000 -0.01416546 -0.00601734 0.00000000
|
||
19 0.05534863 0.06792522 0.00000000 0.00000000 -0.04694954
|
||
20 0.72642469 0.82124004 0.00000000 0.00000000 0.09323923
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.02761930 0.06501874 0.00000000
|
||
23 0.72642469 0.82124004 0.00000000 0.00000000 0.09323923
|
||
24 0.00000000 0.00000000 0.06501874 0.02761930 0.00000000
|
||
25 0.63016849 0.86191258 0.00000000 0.00000000 0.36875186
|
||
26 0.00000000 0.00000000 0.83336817 -1.96183608 0.00000000
|
||
27 0.00000000 0.00000000 -0.87735977 -0.37269358 0.00000000
|
||
28 -0.16278133 0.06106738 0.00000000 0.00000000 1.01072032
|
||
29 0.00000000 0.00000000 0.37269358 -0.87735977 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.37618055 -0.88556847 0.00000000
|
||
32 0.00000000 0.00000000 -1.96183608 -0.83336817 0.00000000
|
||
33 -0.16278133 0.06106738 0.00000000 0.00000000 1.01072032
|
||
34 0.00000000 0.00000000 -0.88556847 -0.37618055 0.00000000
|
||
35 -0.36044179 0.20986346 0.00000000 0.00000000 2.25019177
|
||
36 1.91668654 -1.92127837 0.00000000 0.00000000 0.43616167
|
||
37 0.93141795 -1.44519710 0.00000000 0.00000000 0.27080795
|
||
38 -4.31267906 8.48372117 0.00000000 0.00000000 -1.31910077
|
||
39 0.27862995 -1.18735938 0.00000000 0.00000000 0.18843062
|
||
40 0.00000000 0.00000000 0.56356273 -1.32668576 0.00000000
|
||
41 0.00000000 0.00000000 -1.32668576 -0.56356273 0.00000000
|
||
42 0.24519634 0.08931574 0.00000000 0.00000000 -1.51459118
|
||
43 0.00000000 0.00000000 -2.12550767 5.00366797 0.00000000
|
||
44 0.00000000 0.00000000 5.00366797 2.12550767 0.00000000
|
||
45 -0.90930553 -0.21909882 0.00000000 0.00000000 5.79257727
|
||
46 0.00000000 0.00000000 0.38448843 -0.90512608 0.00000000
|
||
47 0.00000000 0.00000000 -0.90512608 -0.38448843 0.00000000
|
||
48 0.38062645 -1.60285090 0.00000000 0.00000000 -1.40042742
|
||
49 0.03833703 -0.02482917 0.00000000 0.00000000 0.02029796
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00601734 0.01416545 0.00000000
|
||
52 0.03833703 -0.02482917 0.00000000 0.00000000 0.02029796
|
||
53 0.00000000 0.00000000 0.01416545 0.00601734 0.00000000
|
||
54 0.05534868 -0.06792515 0.00000000 0.00000000 -0.04694954
|
||
55 0.72642571 -0.82123918 0.00000000 0.00000000 0.09323912
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.02761928 -0.06501868 0.00000000
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55 -0.32090579 0.00047776 -0.44024148 0.00000000 0.00000000
|
||
56 0.00078817 -0.50834707 -0.00055167 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.43082054 -0.14564174
|
||
58 0.32090579 -0.00047776 0.44024148 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.14564174 0.43082054
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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61 0.00000000 0.00000000 0.00000000 -0.62052415 -0.20977230
|
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62 0.00000000 0.00000000 0.00000000 -0.09381303 0.27750683
|
||
63 0.04241885 0.00000408 -0.00375775 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.27750683 -0.09381303
|
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65 -0.00010418 -0.00433908 -0.00000471 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 0.00000000 0.23476468 0.07936376
|
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67 0.00000000 0.00000000 0.00000000 -0.20977230 0.62052415
|
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68 -0.04241885 -0.00000408 0.00375775 0.00000000 0.00000000
|
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69 0.00000000 0.00000000 0.00000000 0.07936376 -0.23476468
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
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|
||
2 -1.04114325 -6.47294727 -1.64484770 0.00000000 0.00000000
|
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3 1.36837633 -3.78259067 -7.52878224 0.00000000 0.00000000
|
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4 0.39645471 -0.36639582 -1.89842171 0.00000000 0.00000000
|
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5 0.00000000 0.00000000 0.00000000 0.29277135 -1.27766085
|
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6 0.00000000 0.00000000 0.00000000 -1.27766085 -0.29277135
|
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7 -2.14823281 5.59181040 0.45950549 0.00000000 0.00000000
|
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8 0.00000000 0.00000000 0.00000000 -1.59449547 6.95841456
|
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9 0.00000000 0.00000000 0.00000000 6.95841456 1.59449547
|
||
10 7.34230824 -21.98184890 -2.31103882 0.00000000 0.00000000
|
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11 0.00000000 0.00000000 0.00000000 0.11796966 -0.51482230
|
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12 0.00000000 0.00000000 0.00000000 -0.51482230 -0.11796966
|
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13 0.00064847 -3.18167565 -0.72012166 0.00000000 0.00000000
|
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14 0.30437956 -0.15209130 -0.59422924 0.00000000 0.00000000
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 0.00000000 0.00000000 -0.09448217 0.41232234
|
||
17 0.30437956 -0.15209130 -0.59422924 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.41232234 0.09448217
|
||
19 -0.69097368 0.17005804 0.29976382 0.00000000 0.00000000
|
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20 -0.54494729 -0.35357619 0.84672894 0.00000000 0.00000000
|
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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22 0.00000000 0.00000000 0.00000000 -0.09479501 0.41368759
|
||
23 -0.54494729 -0.35357619 0.84672894 0.00000000 0.00000000
|
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24 0.00000000 0.00000000 0.00000000 0.41368759 0.09479501
|
||
25 1.48649770 -7.17987180 0.36338694 0.00000000 0.00000000
|
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26 0.00000000 0.00000000 0.00000000 0.86468875 -3.77352138
|
||
27 0.00000000 0.00000000 0.00000000 -1.68757007 -0.38670056
|
||
28 -2.27171035 3.26812648 0.62673513 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.38670056 -1.68757007
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.21227365 -0.92636706
|
||
32 0.00000000 0.00000000 0.00000000 -3.77352138 -0.86468875
|
||
33 -2.27171035 3.26812648 0.62673513 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.92636706 -0.21227365
|
||
35 -2.88734581 5.20721155 1.45389848 0.00000000 0.00000000
|
||
36 -1.58830637 -0.17662937 -8.25590181 0.00000000 0.00000000
|
||
37 -1.04114236 6.47294736 1.64484934 0.00000000 0.00000000
|
||
38 1.36837743 3.78259065 7.52878592 0.00000000 0.00000000
|
||
39 0.39645492 0.36639584 1.89842324 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.29277145 1.27766129
|
||
41 0.00000000 0.00000000 0.00000000 1.27766129 0.29277145
|
||
42 2.14823358 5.59181024 0.45950488 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 1.59449615 -6.95841754
|
||
44 0.00000000 0.00000000 0.00000000 -6.95841754 -1.59449615
|
||
45 -7.34231133 -21.98184820 -2.31103661 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.11796971 0.51482250
|
||
47 0.00000000 0.00000000 0.00000000 0.51482250 0.11796971
|
||
48 -0.00064881 -3.18167567 -0.72012173 0.00000000 0.00000000
|
||
49 0.30437963 0.15209128 0.59422948 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.09448218 0.41232237
|
||
52 0.30437963 0.15209128 0.59422948 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.41232237 0.09448218
|
||
54 -0.69097374 -0.17005797 -0.29976356 0.00000000 0.00000000
|
||
55 -0.54494733 0.35357623 -0.84672927 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.09479501 0.41368757
|
||
58 -0.54494733 0.35357623 -0.84672927 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.41368757 0.09479501
|
||
60 1.48649843 7.17987170 -0.36338767 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.86468913 3.77352307
|
||
62 0.00000000 0.00000000 0.00000000 1.68757082 0.38670074
|
||
63 2.27171086 3.26812629 0.62673447 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.38670074 1.68757082
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.21227383 0.92636781
|
||
67 0.00000000 0.00000000 0.00000000 3.77352307 0.86468913
|
||
68 2.27171086 3.26812629 0.62673447 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.92636781 0.21227383
|
||
70 2.88734678 5.20721122 1.45389757 0.00000000 0.00000000
|
||
61 62 63 64 65
|
||
1 -9.90213057 0.00000000 0.00000000 -1.26680840 0.00000000
|
||
2 2.56860165 0.00000000 0.00000000 -6.68753066 0.00000000
|
||
3 6.41964965 0.00000000 0.00000000 -0.25556080 0.00000000
|
||
4 2.68500500 0.00000000 0.00000000 0.37449635 0.00000000
|
||
5 0.00000000 -0.23331215 0.84246535 0.00000000 0.18910316
|
||
6 0.00000000 0.84246535 0.23331215 0.00000000 -0.26698111
|
||
7 0.67836220 0.00000000 0.00000000 7.59282534 0.00000000
|
||
8 0.00000000 1.61805860 -5.84263742 0.00000000 -1.63503919
|
||
9 0.00000000 -5.84263742 -1.61805860 0.00000000 2.30839394
|
||
10 -2.72074450 0.00000000 0.00000000 -32.53165127 0.00000000
|
||
11 0.00000000 -0.10995869 0.39704912 0.00000000 0.23507245
|
||
12 0.00000000 0.39704912 0.10995869 0.00000000 -0.33188184
|
||
13 0.14432115 0.00000000 0.00000000 -0.91554539 0.00000000
|
||
14 0.47249864 0.00000000 0.00000000 0.22874537 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.02753655 -0.09943154 0.00000000 0.36960870
|
||
17 0.47249864 0.00000000 0.00000000 0.22874537 0.00000000
|
||
18 0.00000000 -0.09943154 -0.02753655 0.00000000 -0.52182387
|
||
19 0.32954516 0.00000000 0.00000000 0.34093495 0.00000000
|
||
20 -0.63395274 0.00000000 0.00000000 -0.69805587 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.01561529 0.05638514 0.00000000 0.30095023
|
||
23 -0.63395274 0.00000000 0.00000000 -0.69805587 0.00000000
|
||
24 0.00000000 0.05638514 0.01561529 0.00000000 -0.42488993
|
||
25 -0.91416257 0.00000000 0.00000000 -6.76483843 0.00000000
|
||
26 0.00000000 -0.91906977 3.31866312 0.00000000 0.88923713
|
||
27 0.00000000 1.48415127 0.41102050 0.00000000 -0.56145421
|
||
28 0.78519690 0.00000000 0.00000000 5.84617081 0.00000000
|
||
29 0.00000000 -0.41102050 1.48415127 0.00000000 0.39767893
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.40715732 1.47020174 0.00000000 1.04544395
|
||
32 0.00000000 3.31866312 0.91906977 0.00000000 -1.25544978
|
||
33 0.78519690 0.00000000 0.00000000 5.84617081 0.00000000
|
||
34 0.00000000 1.47020174 0.40715732 0.00000000 -1.47598693
|
||
35 1.20326838 0.00000000 0.00000000 11.13210281 0.00000000
|
||
36 -9.90212592 0.00000000 0.00000000 1.26680739 0.00000000
|
||
37 2.56859994 0.00000000 0.00000000 6.68753098 0.00000000
|
||
38 6.41964530 0.00000000 0.00000000 0.25556145 0.00000000
|
||
39 2.68500394 0.00000000 0.00000000 -0.37449607 0.00000000
|
||
40 0.00000000 -0.23331200 0.84246481 0.00000000 -0.18910311
|
||
41 0.00000000 0.84246481 0.23331200 0.00000000 0.26698105
|
||
42 -0.67836336 0.00000000 0.00000000 7.59282522 0.00000000
|
||
43 0.00000000 1.61805779 -5.84263447 0.00000000 1.63503883
|
||
44 0.00000000 -5.84263447 -1.61805779 0.00000000 -2.30839343
|
||
45 2.72074954 0.00000000 0.00000000 -32.53165095 0.00000000
|
||
46 0.00000000 -0.10995863 0.39704893 0.00000000 -0.23507243
|
||
47 0.00000000 0.39704893 0.10995863 0.00000000 0.33188181
|
||
48 -0.14432064 0.00000000 0.00000000 -0.91554538 0.00000000
|
||
49 0.47249832 0.00000000 0.00000000 -0.22874533 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.02753647 0.09943126 0.00000000 0.36960870
|
||
52 0.47249832 0.00000000 0.00000000 -0.22874533 0.00000000
|
||
53 0.00000000 0.09943126 0.02753647 0.00000000 -0.52182387
|
||
54 0.32954540 0.00000000 0.00000000 -0.34093489 0.00000000
|
||
55 -0.63395234 0.00000000 0.00000000 0.69805582 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.01561536 -0.05638539 0.00000000 0.30095023
|
||
58 -0.63395234 0.00000000 0.00000000 0.69805582 0.00000000
|
||
59 0.00000000 -0.05638539 -0.01561536 0.00000000 -0.42488993
|
||
60 -0.91416314 0.00000000 0.00000000 6.76483826 0.00000000
|
||
61 0.00000000 -0.91906932 3.31866151 0.00000000 -0.88923692
|
||
62 0.00000000 1.48415055 0.41102030 0.00000000 0.56145408
|
||
63 -0.78519792 0.00000000 0.00000000 5.84617070 0.00000000
|
||
64 0.00000000 -0.41102030 1.48415055 0.00000000 -0.39767884
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.40715725 1.47020150 0.00000000 -1.04544386
|
||
67 0.00000000 3.31866151 0.91906932 0.00000000 1.25544949
|
||
68 -0.78519792 0.00000000 0.00000000 5.84617070 0.00000000
|
||
69 0.00000000 1.47020150 0.40715725 0.00000000 1.47598680
|
||
70 -1.20327050 0.00000000 0.00000000 11.13210272 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 2.01213010 0.87764220 54.47972150 -60.55452077
|
||
2 0.00000000 -1.19162135 2.30590799 -26.60230692 28.96319461
|
||
3 0.00000000 -1.50575805 0.72387709 -31.68583755 38.81642511
|
||
4 0.00000000 -0.48635133 0.15405685 -15.47425203 16.81444712
|
||
5 -0.26698111 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.18910316 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.44602922 -1.96695942 0.22173495 1.44288124
|
||
8 2.30839394 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 1.63503919 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -2.34223762 10.02901548 -0.35438461 -4.30512741
|
||
11 -0.33188184 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.23507245 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.48997940 1.83908272 0.05369494 1.95834438
|
||
14 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244
|
||
18 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.37505762 2.01788347 3.61217082 -3.11091620
|
||
20 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045
|
||
24 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 1.06748658 4.47620375 3.22188317 -3.02907926
|
||
26 -1.25544978 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.39767893 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004
|
||
29 -0.56145421 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.47598693 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.88923713 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004
|
||
34 -1.04544395 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 2.17028379 -0.67026969 0.06028424 2.94101328
|
||
36 0.00000000 2.01212993 -0.87764233 54.47972197 60.55452033
|
||
37 0.00000000 -1.19162127 -2.30590797 -26.60230715 -28.96319440
|
||
38 0.00000000 -1.50575796 -0.72387701 -31.68583785 -38.81642486
|
||
39 0.00000000 -0.48635130 -0.15405681 -15.47425216 -16.81444700
|
||
40 0.26698105 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.18910311 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.44602930 -1.96695942 -0.22173493 1.44288124
|
||
43 -2.30839343 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -1.63503883 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 2.34223712 10.02901550 0.35438457 -4.30512742
|
||
46 0.33188181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.23507243 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.48997936 1.83908273 -0.05369492 1.95834438
|
||
49 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241
|
||
53 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.37505762 -2.01788346 3.61217085 3.11091617
|
||
55 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043
|
||
59 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 1.06748659 -4.47620376 3.22188320 3.02907923
|
||
61 1.25544949 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.39767884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004
|
||
64 0.56145408 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.47598680 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.88923692 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004
|
||
69 1.04544386 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -2.17028354 -0.67026970 -0.06028421 2.94101328
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.52640592
|
||
2 0.10969723
|
||
3 0.22434131
|
||
4 0.41049268
|
||
5 0.44498024
|
||
6 0.44498024
|
||
7 0.69782971
|
||
8 0.72550907
|
||
9 0.72550907
|
||
10 1.03265373
|
||
11 1.10171758
|
||
12 1.27440363
|
||
13 1.71012403
|
||
14 1.71012403
|
||
15 1.91022643
|
||
16 1.91908988
|
||
17 1.91908988
|
||
18 2.10910084
|
||
19 2.10910084
|
||
20 2.28901890
|
||
21 2.28901890
|
||
22 2.43532773
|
||
23 2.43532773
|
||
24 2.47107445
|
||
25 2.95325404
|
||
26 3.14126089
|
||
27 3.14126089
|
||
28 3.21668887
|
||
29 3.31812302
|
||
30 4.30282966
|
||
31 4.37486363
|
||
32 4.37486363
|
||
33 4.62123826
|
||
34 4.67464214
|
||
35 4.67464214
|
||
36 5.71491598
|
||
37 5.71491598
|
||
38 5.82365547
|
||
39 5.82365547
|
||
40 6.12086926
|
||
41 6.39799249
|
||
42 6.39799249
|
||
43 6.51958011
|
||
44 6.51958011
|
||
45 7.48809895
|
||
46 7.48809895
|
||
47 7.69727536
|
||
48 8.00228207
|
||
49 8.00228207
|
||
50 8.09126540
|
||
51 8.09126540
|
||
52 8.32468366
|
||
53 8.32468366
|
||
54 8.42594868
|
||
55 8.42594868
|
||
56 8.86462689
|
||
57 8.87666116
|
||
58 9.48960132
|
||
59 9.58750347
|
||
60 9.58750347
|
||
61 9.69165776
|
||
62 9.76120788
|
||
63 9.76120788
|
||
64 10.23231609
|
||
65 10.28844198
|
||
66 10.28844198
|
||
67 10.87590379
|
||
68 13.24827600
|
||
69 22.55757544
|
||
70 26.29416205
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.52640592
|
||
2 0.10969723
|
||
3 0.22434131
|
||
4 0.41049268
|
||
5 0.44498024
|
||
6 0.44498024
|
||
7 0.69782971
|
||
8 0.72550907
|
||
9 0.72550907
|
||
10 1.03265373
|
||
11 1.10171758
|
||
12 1.27440363
|
||
13 1.71012403
|
||
14 1.71012403
|
||
15 1.91022643
|
||
16 1.91908988
|
||
17 1.91908988
|
||
18 2.10910084
|
||
19 2.10910084
|
||
20 2.28901890
|
||
21 2.28901890
|
||
22 2.43532773
|
||
23 2.43532773
|
||
24 2.47107445
|
||
25 2.95325404
|
||
26 3.14126089
|
||
27 3.14126089
|
||
28 3.21668887
|
||
29 3.31812302
|
||
30 4.30282966
|
||
31 4.37486363
|
||
32 4.37486363
|
||
33 4.62123826
|
||
34 4.67464214
|
||
35 4.67464214
|
||
36 5.71491598
|
||
37 5.71491598
|
||
38 5.82365547
|
||
39 5.82365547
|
||
40 6.12086926
|
||
41 6.39799249
|
||
42 6.39799249
|
||
43 6.51958011
|
||
44 6.51958011
|
||
45 7.48809895
|
||
46 7.48809895
|
||
47 7.69727536
|
||
48 8.00228207
|
||
49 8.00228207
|
||
50 8.09126540
|
||
51 8.09126540
|
||
52 8.32468366
|
||
53 8.32468366
|
||
54 8.42594868
|
||
55 8.42594868
|
||
56 8.86462689
|
||
57 8.87666116
|
||
58 9.48960132
|
||
59 9.58750347
|
||
60 9.58750347
|
||
61 9.69165776
|
||
62 9.76120788
|
||
63 9.76120788
|
||
64 10.23231609
|
||
65 10.28844198
|
||
66 10.28844198
|
||
67 10.87590379
|
||
68 13.24827600
|
||
69 22.55757544
|
||
70 26.29416205
|
||
|
||
Total CPU time for UHF = 6.688 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.833 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 | 0.636103 | 17.309249 |
|
||
| 2 | 0.699602 | 19.037143 |
|
||
| 3 | 0.750747 | 20.428873 |
|
||
| 4 | 0.810276 | 22.048736 |
|
||
| 5 | 0.936899 | 25.494310 |
|
||
| 6 | 0.971386 | 26.432764 |
|
||
| 7 | 0.971386 | 26.432764 |
|
||
| 8 | 1.074402 | 29.235970 |
|
||
| 9 | 1.074402 | 29.235970 |
|
||
| 10 | 1.082108 | 29.445649 |
|
||
| 11 | 1.224236 | 33.313148 |
|
||
| 12 | 1.251915 | 34.066342 |
|
||
| 13 | 1.251915 | 34.066342 |
|
||
| 14 | 1.278320 | 34.784848 |
|
||
| 15 | 1.289201 | 35.080933 |
|
||
| 16 | 1.289201 | 35.080933 |
|
||
| 17 | 1.559060 | 42.424174 |
|
||
| 18 | 1.592184 | 43.325521 |
|
||
| 19 | 1.628124 | 44.303497 |
|
||
| 20 | 1.728457 | 47.033724 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.324235 -14.324235| -0.583361 -0.583361| 0.952422 0.952422| -14.879841 -14.879841|
|
||
| 2| 2.985014 2.985014| -0.354511 -0.354511| 0.984982 0.984982| 2.635827 2.635827|
|
||
| 3| 6.104638 6.104638| -0.298107 -0.298107| 0.991059 0.991059| 5.809196 5.809196|
|
||
| 4| 11.170075 11.170075| -0.802512 -0.802512| 0.968981 0.968981| 10.392456 10.392456|
|
||
| 5| 12.108529 12.108529| -0.637656 -0.637656| 0.981802 0.981802| 11.482477 11.482477|
|
||
| 6| 12.108529 12.108529| -0.637656 -0.637656| 0.981802 0.981802| 11.482477 11.482477|
|
||
| 7| 18.988914 18.988914| -1.219466 -1.219466| 0.856429 0.856429| 17.944527 17.944527|
|
||
| 8| 19.742107 19.742107| -0.809235 -0.809235| 0.962904 0.962904| 18.962892 18.962892|
|
||
| 9| 19.742107 19.742107| -0.809235 -0.809235| 0.962904 0.962904| 18.962892 18.962892|
|
||
| 10| 28.099939 28.099939| -0.844921 -0.844921| 0.927251 0.927251| 27.316485 27.316485|
|
||
| 11| 29.979262 29.979262| -1.109717 -1.109717| 0.772796 0.772796| 29.121677 29.121677|
|
||
| 12| 34.678289 34.678289| -1.898811 -1.898811| 0.289173 0.289173| 34.129204 34.129204|
|
||
| 13| 46.534845 46.534845| -1.300241 -1.300241| 0.205200 0.205200| 46.268036 46.268036|
|
||
| 14| 46.534845 46.534845| -1.300241 -1.300241| 0.205200 0.205200| 46.268036 46.268036|
|
||
| 15| 51.979909 51.979909| -2.126562 -2.126562| 0.361225 0.361225| 51.211741 51.211741|
|
||
| 16| 52.221095 52.221095| -1.035548 -1.035548| 0.848000 0.848000| 51.342951 51.342951|
|
||
| 17| 52.221095 52.221095| -1.035548 -1.035548| 0.848000 0.848000| 51.342951 51.342951|
|
||
| 18| 57.391557 57.391557| -1.166616 -1.166616| 0.271786 0.271786| 57.074487 57.074487|
|
||
| 19| 57.391557 57.391557| -1.166616 -1.166616| 0.271786 0.271786| 57.074487 57.074487|
|
||
| 20| 62.287377 62.287377| -1.139520 -1.139520| 0.817678 0.817678| 61.355616 61.355616|
|
||
| 21| 62.287377 62.287377| -1.139520 -1.139520| 0.817678 0.817678| 61.355616 61.355616|
|
||
| 22| 66.268643 66.268643| -1.801483 -1.801483| 0.848017 0.848017| 64.740955 64.740955|
|
||
| 23| 66.268643 66.268643| -1.801483 -1.801483| 0.848017 0.848017| 64.740955 64.740955|
|
||
| 24| 67.241361 67.241361| -2.569313 -2.569313| 0.687470 0.687470| 65.475035 65.475035|
|
||
| 25| 80.362136 80.362136| 0.054574 0.054574| 0.653226 0.653226| 80.397785 80.397785|
|
||
| 26| 85.478063 85.478063| -2.017581 -2.017581| 0.637818 0.637818| 84.191213 84.191213|
|
||
| 27| 85.478063 85.478063| -2.017581 -2.017581| 0.637818 0.637818| 84.191213 84.191213|
|
||
| 28| 87.530563 87.530563| 3.881461 3.881461| 0.151416 0.151416| 88.118279 88.118279|
|
||
| 29| 90.290726 90.290726| -0.487065 -0.487065| 0.113684 0.113684| 90.235355 90.235355|
|
||
| 30| 117.085959 117.085959| 7.098113 7.098113| 0.024781 0.024781| 117.261856 117.261856|
|
||
| 31| 119.046103 119.046103| -1.448040 -1.448040| 0.287475 0.287475| 118.629828 118.629828|
|
||
| 32| 119.046103 119.046103| -1.448040 -1.448040| 0.287475 0.287475| 118.629828 118.629828|
|
||
| 33| 125.750298 125.750298| -0.606795 -0.606795| 0.806672 0.806672| 125.260814 125.260814|
|
||
| 34| 127.203492 127.203492| -1.766934 -1.766934| 0.733299 0.733299| 125.907801 125.907801|
|
||
| 35| 127.203492 127.203492| -1.766934 -1.766934| 0.733299 0.733299| 125.907801 125.907801|
|
||
| 36| 155.510785 155.510785| -1.438862 -1.438862| 0.803770 0.803770| 154.354271 154.354271|
|
||
| 37| 155.510785 155.510785| -1.438862 -1.438862| 0.803770 0.803770| 154.354271 154.354271|
|
||
| 38| 158.469737 158.469737| -1.015015 -1.015015| 0.938987 0.938987| 157.516651 157.516651|
|
||
| 39| 158.469737 158.469737| -1.015015 -1.015015| 0.938987 0.938987| 157.516651 157.516651|
|
||
| 40| 166.557336 166.557336| -0.213674 -0.213674| 0.656605 0.656605| 166.417037 166.417037|
|
||
| 41| 174.098243 174.098243| -2.721922 -2.721922| 0.722971 0.722971| 172.130372 172.130372|
|
||
| 42| 174.098243 174.098243| -2.721922 -2.721922| 0.722971 0.722971| 172.130372 172.130372|
|
||
| 43| 177.406811 177.406811| -2.591671 -2.591671| 0.480415 0.480415| 176.161733 176.161733|
|
||
| 44| 177.406811 177.406811| -2.591671 -2.591671| 0.480415 0.480415| 176.161733 176.161733|
|
||
| 45| 203.761551 203.761551| -1.465673 -1.465673| 0.321217 0.321217| 203.290752 203.290752|
|
||
| 46| 203.761551 203.761551| -1.465673 -1.465673| 0.321217 0.321217| 203.290752 203.290752|
|
||
| 47| 209.453531 209.453531| -1.814038 -1.814038| 0.631759 0.631759| 208.307496 208.307496|
|
||
| 48| 217.753186 217.753186| -1.594773 -1.594773| 0.832056 0.832056| 216.426246 216.426246|
|
||
| 49| 217.753186 217.753186| -1.594773 -1.594773| 0.832056 0.832056| 216.426246 216.426246|
|
||
| 50| 220.174546 220.174546| -4.446541 -4.446541| 0.320388 0.320388| 218.749930 218.749930|
|
||
| 51| 220.174546 220.174546| -4.446541 -4.446541| 0.320388 0.320388| 218.749930 218.749930|
|
||
| 52| 226.526181 226.526181| -3.403776 -3.403776| 0.669505 0.669505| 224.247334 224.247334|
|
||
| 53| 226.526181 226.526181| -3.403776 -3.403776| 0.669505 0.669505| 224.247334 224.247334|
|
||
| 54| 229.281742 229.281742| -3.171620 -3.171620| 0.734269 0.734269| 226.952920 226.952920|
|
||
| 55| 229.281742 229.281742| -3.171620 -3.171620| 0.734269 0.734269| 226.952920 226.952920|
|
||
| 56| 241.218784 241.218784| -1.210896 -1.210896| 0.824976 0.824976| 240.219824 240.219824|
|
||
| 57| 241.546253 241.546253| -0.510828 -0.510828| 0.638158 0.638158| 241.220265 241.220265|
|
||
| 58| 258.225205 258.225205| -5.017709 -5.017709| 0.537040 0.537040| 255.530494 255.530494|
|
||
| 59| 260.889258 260.889258| 6.428445 6.428445| 0.028547 0.028547| 261.072771 261.072771|
|
||
| 60| 260.889258 260.889258| 6.428445 6.428445| 0.028547 0.028547| 261.072771 261.072771|
|
||
| 61| 263.723441 263.723441| -3.713858 -3.713858| 0.731562 0.731562| 261.006523 261.006523|
|
||
| 62| 265.615996 265.615996| -2.835186 -2.835186| 0.841352 0.841352| 263.230608 263.230608|
|
||
| 63| 265.615996 265.615996| -2.835186 -2.835186| 0.841352 0.841352| 263.230608 263.230608|
|
||
| 64| 278.435503 278.435503| -0.773487 -0.773487| 0.631315 0.631315| 277.947189 277.947189|
|
||
| 65| 279.962766 279.962766| -5.501650 -5.501650| 0.215769 0.215769| 278.775682 278.775682|
|
||
| 66| 279.962766 279.962766| -5.501650 -5.501650| 0.215769 0.215769| 278.775682 278.775682|
|
||
| 67| 295.948416 295.948416| 5.599726 5.599726| 0.258815 0.258815| 297.397709 297.397709|
|
||
| 68| 360.503952 360.503952| -1.031846 -1.031846| 0.735410 0.735410| 359.745122 359.745122|
|
||
| 69| 613.822893 613.822893| -0.993228 -0.993228| 0.966924 0.966924| 612.862517 612.862517|
|
||
| 70| 715.500594 715.500594| -2.788940 -2.788940| 0.455735 0.455735| 714.229576 714.229576|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -14.879841 eV
|
||
UG0W0 LUMO energy: 2.635827 eV
|
||
UG0W0 HOMO-LUMO gap : 17.515668 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.160387 au
|
||
RPA@UG0W0 correlation energy: -0.057918 au
|
||
GM@UG0W0 total energy : -1.209595 au
|
||
GM@UG0W0 correlation energy: -0.107126 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.272739 | 7.421610 |
|
||
| 2 | 0.430789 | 11.722369 |
|
||
| 3 | 0.467939 | 12.733267 |
|
||
| 4 | 0.550576 | 14.981936 |
|
||
| 5 | 0.567759 | 15.449510 |
|
||
| 6 | 0.567759 | 15.449510 |
|
||
| 7 | 0.600118 | 16.330053 |
|
||
| 8 | 0.688988 | 18.748326 |
|
||
| 9 | 0.688988 | 18.748326 |
|
||
| 10 | 0.719153 | 19.569163 |
|
||
| 11 | 0.846304 | 23.029095 |
|
||
| 12 | 0.887855 | 24.159769 |
|
||
| 13 | 0.887855 | 24.159769 |
|
||
| 14 | 0.905766 | 24.647154 |
|
||
| 15 | 0.929730 | 25.299248 |
|
||
| 16 | 0.929730 | 25.299248 |
|
||
| 17 | 1.213449 | 33.019618 |
|
||
| 18 | 1.218703 | 33.162586 |
|
||
| 19 | 1.248987 | 33.986666 |
|
||
| 20 | 1.320437 | 35.930911 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -1.506877 2.270677 0.652122
|
||
3 0.000000 -0.000000 0.000001 0.000000 0.000000
|
||
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 1.295653 -0.073400 -0.000000 1.684105 0.773552
|
||
9 -0.073400 -1.295653 -0.000000 1.684105 0.773552
|
||
10 0.000000 -0.000000 0.737944 0.544562 0.261082
|
||
11 -0.000000 -0.000000 -0.000001 0.000000 0.000000
|
||
12 -0.000001 -0.000000 0.000000 0.000000 0.000000
|
||
13 -0.000000 0.000001 0.000000 0.000000 0.000000
|
||
14 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
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 0.000000 0.000000 0.000000
|
||
19 0.000000 0.000000 -0.013926 0.000194 0.000161
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 7.421610 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.650248
|
||
1A -> 4A = 0.273516
|
||
1B -> 2B = 0.650248
|
||
1B -> 4B = -0.273516
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 11.722369 eV f = 0.6521 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.706240
|
||
1B -> 2B = 0.706240
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.733267 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.701271
|
||
1B -> 3B = -0.701271
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 14.981936 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.706976
|
||
1B -> 3B = -0.706976
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.449510 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.662000
|
||
1A -> 6A = -0.244059
|
||
1B -> 5B = 0.626697
|
||
1B -> 6B = -0.324131
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.449510 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.244059
|
||
1A -> 6A = -0.662000
|
||
1B -> 5B = -0.324131
|
||
1B -> 6B = -0.626697
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.330053 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.277621
|
||
1A -> 4A = -0.644219
|
||
1B -> 2B = 0.277621
|
||
1B -> 4B = 0.644219
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 18.748326 eV f = 0.7736 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.706520
|
||
1B -> 5B = -0.697589
|
||
1B -> 6B = 0.115490
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 18.748326 eV f = 0.7736 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.706520
|
||
1B -> 5B = -0.115490
|
||
1B -> 6B = -0.697589
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 19.569163 eV f = 0.2611 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.706826
|
||
1B -> 4B = 0.706826
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 23.029095 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.703093
|
||
1B -> 7B = -0.703093
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 24.159769 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.691338
|
||
1A -> 9A = -0.144091
|
||
1B -> 8B = 0.704298
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 24.159769 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.144091
|
||
1A -> 9A = 0.691338
|
||
1B -> 9B = 0.704298
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 24.647154 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.705129
|
||
1B -> 7B = -0.705129
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 25.299248 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.706877
|
||
1B -> 8B = -0.699638
|
||
1B -> 9B = -0.101237
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 25.299248 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9A = 0.706877
|
||
1B -> 8B = 0.101237
|
||
1B -> 9B = -0.699638
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 33.019618 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.700354
|
||
1B -> 10B = -0.700354
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 33.162586 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.701959
|
||
1B -> 11B = -0.701959
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.986666 eV f = 0.0002 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.704950
|
||
1B -> 10B = 0.704950
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.930911 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.705240
|
||
1B -> 11B = 0.705240
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.460470
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.1024695342
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.534 seconds
|
||
|
||
Total CPU time for QuAcK = 24.262 seconds
|
||
|