3472 lines
242 KiB
Plaintext
3472 lines
242 KiB
Plaintext
210 significant shell pairs computed in 0.000105 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.667894 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 2.2676713505
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------------------
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Nuclear repulsion energy = 0.4409810089
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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 = 1.180 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 | -1.0203225390 | -0.6247841229 | 1.000000 |
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| 2 | -1.0612422356 | -0.5555969719 | 0.014995 |
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||
| 3 | -1.0630009193 | -0.5410376800 | 0.003737 |
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||
| 4 | -1.0630977942 | -0.5377431502 | 0.001437 |
|
||
| 5 | -1.0631110886 | -0.5368527449 | 0.001101 |
|
||
| 6 | -1.0631190691 | -0.5365031141 | 0.001017 |
|
||
| 7 | -1.0631262619 | -0.5362858194 | 0.000973 |
|
||
| 8 | -1.0631329893 | -0.5361067796 | 0.000940 |
|
||
| 9 | -1.0631393069 | -0.5359431174 | 0.000910 |
|
||
| 10 | -1.0631452492 | -0.5357888144 | 0.000883 |
|
||
| 11 | -1.0631508459 | -0.5356420059 | 0.000857 |
|
||
| 12 | -1.0631561241 | -0.5355018972 | 0.000832 |
|
||
| 13 | -1.0631611078 | -0.5353679933 | 0.000809 |
|
||
| 14 | -1.0631658190 | -0.5352398994 | 0.000787 |
|
||
| 15 | -1.0631702777 | -0.5351172679 | 0.000766 |
|
||
| 16 | -1.0631745018 | -0.5349997818 | 0.000745 |
|
||
| 17 | -1.0631785078 | -0.5348871491 | 0.000726 |
|
||
| 18 | -1.0631823107 | -0.5347790996 | 0.000707 |
|
||
| 19 | -1.0631859242 | -0.5346753828 | 0.000690 |
|
||
| 20 | -1.0631893609 | -0.5345757657 | 0.000673 |
|
||
| 21 | -1.0631926323 | -0.5344800317 | 0.000657 |
|
||
| 22 | -1.0631957488 | -0.5343879789 | 0.000641 |
|
||
| 23 | -1.0631987203 | -0.5342994192 | 0.000626 |
|
||
| 24 | -1.0632015557 | -0.5342141768 | 0.000612 |
|
||
| 25 | -1.0632042632 | -0.5341320872 | 0.000598 |
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||
| 26 | -1.0632068504 | -0.5340529967 | 0.000584 |
|
||
| 27 | -1.0632093245 | -0.5339767612 | 0.000572 |
|
||
| 28 | -1.0632116918 | -0.5339032454 | 0.000559 |
|
||
| 29 | -1.0632139586 | -0.5338323224 | 0.000547 |
|
||
| 30 | -1.0632161303 | -0.5337638729 | 0.000536 |
|
||
| 31 | -1.0632182123 | -0.5336977846 | 0.000525 |
|
||
| 32 | -1.0632202094 | -0.5336339520 | 0.000514 |
|
||
| 33 | -1.0632221261 | -0.5335722755 | 0.000503 |
|
||
| 34 | -1.0632239667 | -0.5335126610 | 0.000493 |
|
||
| 35 | -1.0632257350 | -0.5334550200 | 0.000484 |
|
||
| 36 | -1.0632274349 | -0.5333992686 | 0.000474 |
|
||
| 37 | -1.0632290697 | -0.5333453276 | 0.000465 |
|
||
| 38 | -1.0632306426 | -0.5332931221 | 0.000456 |
|
||
| 39 | -1.0632321568 | -0.5332425810 | 0.000448 |
|
||
| 40 | -1.0632336150 | -0.5331936371 | 0.000439 |
|
||
| 41 | -1.0632350199 | -0.5331462265 | 0.000431 |
|
||
| 42 | -1.0632363741 | -0.5331002888 | 0.000423 |
|
||
| 43 | -1.0632376798 | -0.5330557663 | 0.000416 |
|
||
| 44 | -1.0632389393 | -0.5330126044 | 0.000408 |
|
||
| 45 | -1.0632401547 | -0.5329707512 | 0.000401 |
|
||
| 46 | -1.0632413280 | -0.5329301572 | 0.000394 |
|
||
| 47 | -1.0632424610 | -0.5328907754 | 0.000388 |
|
||
| 48 | -1.0632435555 | -0.5328525608 | 0.000381 |
|
||
| 49 | -1.0632446131 | -0.5328154707 | 0.000374 |
|
||
| 50 | -1.0632456355 | -0.5327794643 | 0.000368 |
|
||
| 51 | -1.0632466241 | -0.5327445028 | 0.000362 |
|
||
| 52 | -1.0632475803 | -0.5327105490 | 0.000356 |
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||
| 53 | -1.0632485055 | -0.5326775673 | 0.000350 |
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||
| 54 | -1.0632494009 | -0.5326455240 | 0.000345 |
|
||
| 55 | -1.0632502677 | -0.5326143864 | 0.000339 |
|
||
| 56 | -1.0632511071 | -0.5325841236 | 0.000334 |
|
||
| 57 | -1.0632519201 | -0.5325547060 | 0.000328 |
|
||
| 58 | -1.0632527078 | -0.5325261050 | 0.000323 |
|
||
| 59 | -1.0632534712 | -0.5324982933 | 0.000318 |
|
||
| 60 | -1.0632542111 | -0.5324712450 | 0.000313 |
|
||
| 61 | -1.0632549286 | -0.5324449348 | 0.000309 |
|
||
| 62 | -1.0632556243 | -0.5324193389 | 0.000304 |
|
||
| 63 | -1.0632562992 | -0.5323944341 | 0.000299 |
|
||
| 64 | -1.0632569540 | -0.5323701983 | 0.000295 |
|
||
| 65 | -1.0632575894 | -0.5323466102 | 0.000290 |
|
||
| 66 | -1.0632582061 | -0.5323236494 | 0.000286 |
|
||
| 67 | -1.0632588049 | -0.5323012963 | 0.000282 |
|
||
| 68 | -1.0632593862 | -0.5322795320 | 0.000278 |
|
||
| 69 | -1.0632599509 | -0.5322583382 | 0.000274 |
|
||
| 70 | -1.0632604993 | -0.5322376976 | 0.000270 |
|
||
| 71 | -1.0632610322 | -0.5322175933 | 0.000266 |
|
||
| 72 | -1.0632615500 | -0.5321980090 | 0.000262 |
|
||
| 73 | -1.0632620532 | -0.5321789293 | 0.000259 |
|
||
| 74 | -1.0632625424 | -0.5321603390 | 0.000255 |
|
||
| 75 | -1.0632630179 | -0.5321422236 | 0.000251 |
|
||
| 76 | -1.0632634803 | -0.5321245692 | 0.000248 |
|
||
| 77 | -1.0632639300 | -0.5321073623 | 0.000244 |
|
||
| 78 | -1.0632643675 | -0.5320905898 | 0.000241 |
|
||
| 79 | -1.0632647930 | -0.5320742393 | 0.000238 |
|
||
| 80 | -1.0632652069 | -0.5320582986 | 0.000235 |
|
||
| 81 | -1.0632656098 | -0.5320427560 | 0.000231 |
|
||
| 82 | -1.0632660018 | -0.5320276001 | 0.000228 |
|
||
| 83 | -1.0632663834 | -0.5320128202 | 0.000225 |
|
||
| 84 | -1.0632667549 | -0.5319984056 | 0.000222 |
|
||
| 85 | -1.0632671165 | -0.5319843462 | 0.000219 |
|
||
| 86 | -1.0632674687 | -0.5319706320 | 0.000216 |
|
||
| 87 | -1.0632678116 | -0.5319572536 | 0.000213 |
|
||
| 88 | -1.0632681456 | -0.5319442016 | 0.000211 |
|
||
| 89 | -1.0632684709 | -0.5319314673 | 0.000208 |
|
||
| 90 | -1.0632687878 | -0.5319190418 | 0.000205 |
|
||
| 91 | -1.0632690965 | -0.5319069170 | 0.000203 |
|
||
| 92 | -1.0632693974 | -0.5318950846 | 0.000200 |
|
||
| 93 | -1.0632696905 | -0.5318835369 | 0.000197 |
|
||
| 94 | -1.0632699762 | -0.5318722662 | 0.000195 |
|
||
| 95 | -1.0632702546 | -0.5318612652 | 0.000192 |
|
||
| 96 | -1.0632705261 | -0.5318505267 | 0.000190 |
|
||
| 97 | -1.0632707906 | -0.5318400438 | 0.000188 |
|
||
| 98 | -1.0632710486 | -0.5318298099 | 0.000185 |
|
||
| 99 | -1.0632713001 | -0.5318198184 | 0.000183 |
|
||
| 100 | -1.0632715454 | -0.5318100629 | 0.000181 |
|
||
| 101 | -1.0632717845 | -0.5318005375 | 0.000178 |
|
||
| 102 | -1.0632720178 | -0.5317912362 | 0.000176 |
|
||
| 103 | -1.0632722453 | -0.5317821531 | 0.000174 |
|
||
| 104 | -1.0632724672 | -0.5317732828 | 0.000172 |
|
||
| 105 | -1.0632726837 | -0.5317646197 | 0.000170 |
|
||
| 106 | -1.0632728948 | -0.5317561587 | 0.000168 |
|
||
| 107 | -1.0632731009 | -0.5317478946 | 0.000165 |
|
||
| 108 | -1.0632733019 | -0.5317398224 | 0.000163 |
|
||
| 109 | -1.0632734981 | -0.5317319374 | 0.000161 |
|
||
| 110 | -1.0632736895 | -0.5317242347 | 0.000160 |
|
||
| 111 | -1.0632738763 | -0.5317167100 | 0.000158 |
|
||
| 112 | -1.0632740587 | -0.5317093587 | 0.000156 |
|
||
| 113 | -1.0632742367 | -0.5317021765 | 0.000154 |
|
||
| 114 | -1.0632744104 | -0.5316951593 | 0.000152 |
|
||
| 115 | -1.0632745799 | -0.5316883030 | 0.000150 |
|
||
| 116 | -1.0632747455 | -0.5316816036 | 0.000148 |
|
||
| 117 | -1.0632749071 | -0.5316750573 | 0.000147 |
|
||
| 118 | -1.0632750649 | -0.5316686604 | 0.000145 |
|
||
| 119 | -1.0632752190 | -0.5316624091 | 0.000143 |
|
||
| 120 | -1.0632753694 | -0.5316563001 | 0.000141 |
|
||
| 121 | -1.0632755163 | -0.5316503298 | 0.000140 |
|
||
| 122 | -1.0632756598 | -0.5316444948 | 0.000138 |
|
||
| 123 | -1.0632757999 | -0.5316387920 | 0.000136 |
|
||
| 124 | -1.0632759367 | -0.5316332181 | 0.000135 |
|
||
| 125 | -1.0632760704 | -0.5316277701 | 0.000133 |
|
||
| 126 | -1.0632762009 | -0.5316224449 | 0.000132 |
|
||
| 127 | -1.0632763284 | -0.5316172396 | 0.000130 |
|
||
| 128 | -1.0632764530 | -0.5316121514 | 0.000129 |
|
||
| 129 | -1.0632765746 | -0.5316071774 | 0.000127 |
|
||
| 130 | -1.0632766935 | -0.5316023151 | 0.000126 |
|
||
| 131 | -1.0632768096 | -0.5315975617 | 0.000124 |
|
||
| 132 | -1.0632769231 | -0.5315929146 | 0.000123 |
|
||
| 133 | -1.0632770339 | -0.5315883714 | 0.000121 |
|
||
| 134 | -1.0632771423 | -0.5315839296 | 0.000120 |
|
||
| 135 | -1.0632772481 | -0.5315795869 | 0.000119 |
|
||
| 136 | -1.0632773515 | -0.5315753409 | 0.000117 |
|
||
| 137 | -1.0632774526 | -0.5315711894 | 0.000116 |
|
||
| 138 | -1.0632775513 | -0.5315671302 | 0.000115 |
|
||
| 139 | -1.0632776478 | -0.5315631612 | 0.000113 |
|
||
| 140 | -1.0632777421 | -0.5315592801 | 0.000112 |
|
||
| 141 | -1.0632778343 | -0.5315554851 | 0.000111 |
|
||
| 142 | -1.0632779244 | -0.5315517741 | 0.000109 |
|
||
| 143 | -1.0632780125 | -0.5315481452 | 0.000108 |
|
||
| 144 | -1.0632780985 | -0.5315445964 | 0.000107 |
|
||
| 145 | -1.0632781827 | -0.5315411261 | 0.000106 |
|
||
| 146 | -1.0632782649 | -0.5315377322 | 0.000105 |
|
||
| 147 | -1.0632783453 | -0.5315344132 | 0.000103 |
|
||
| 148 | -1.0632784239 | -0.5315311673 | 0.000102 |
|
||
| 149 | -1.0632785007 | -0.5315279927 | 0.000101 |
|
||
| 150 | -1.0632785758 | -0.5315248880 | 0.000100 |
|
||
| 151 | -1.0632786492 | -0.5315218515 | 0.000099 |
|
||
| 152 | -1.0632787210 | -0.5315188816 | 0.000098 |
|
||
| 153 | -1.0632787911 | -0.5315159768 | 0.000097 |
|
||
| 154 | -1.0632788597 | -0.5315131358 | 0.000096 |
|
||
| 155 | -1.0632789268 | -0.5315103569 | 0.000094 |
|
||
| 156 | -1.0632789924 | -0.5315076388 | 0.000093 |
|
||
| 157 | -1.0632790565 | -0.5315049802 | 0.000092 |
|
||
| 158 | -1.0632791192 | -0.5315023797 | 0.000091 |
|
||
| 159 | -1.0632791806 | -0.5314998360 | 0.000090 |
|
||
| 160 | -1.0632792405 | -0.5314973478 | 0.000089 |
|
||
| 161 | -1.0632792991 | -0.5314949139 | 0.000088 |
|
||
| 162 | -1.0632793565 | -0.5314925330 | 0.000087 |
|
||
| 163 | -1.0632794125 | -0.5314902040 | 0.000086 |
|
||
| 164 | -1.0632794674 | -0.5314879257 | 0.000085 |
|
||
| 165 | -1.0632795210 | -0.5314856970 | 0.000084 |
|
||
| 166 | -1.0632795734 | -0.5314835167 | 0.000083 |
|
||
| 167 | -1.0632796247 | -0.5314813838 | 0.000083 |
|
||
| 168 | -1.0632796749 | -0.5314792973 | 0.000082 |
|
||
| 169 | -1.0632797239 | -0.5314772560 | 0.000081 |
|
||
| 170 | -1.0632797719 | -0.5314752590 | 0.000080 |
|
||
| 171 | -1.0632798188 | -0.5314733054 | 0.000079 |
|
||
| 172 | -1.0632798647 | -0.5314713941 | 0.000078 |
|
||
| 173 | -1.0632799096 | -0.5314695242 | 0.000077 |
|
||
| 174 | -1.0632799535 | -0.5314676947 | 0.000076 |
|
||
| 175 | -1.0632799964 | -0.5314659049 | 0.000076 |
|
||
| 176 | -1.0632800384 | -0.5314641538 | 0.000075 |
|
||
| 177 | -1.0632800795 | -0.5314624406 | 0.000074 |
|
||
| 178 | -1.0632801197 | -0.5314607644 | 0.000073 |
|
||
| 179 | -1.0632801590 | -0.5314591244 | 0.000072 |
|
||
| 180 | -1.0632801974 | -0.5314575198 | 0.000071 |
|
||
| 181 | -1.0632802350 | -0.5314559498 | 0.000071 |
|
||
| 182 | -1.0632802718 | -0.5314544138 | 0.000070 |
|
||
| 183 | -1.0632803078 | -0.5314529108 | 0.000069 |
|
||
| 184 | -1.0632803430 | -0.5314514403 | 0.000068 |
|
||
| 185 | -1.0632803775 | -0.5314500014 | 0.000068 |
|
||
| 186 | -1.0632804112 | -0.5314485936 | 0.000067 |
|
||
| 187 | -1.0632804441 | -0.5314472161 | 0.000066 |
|
||
| 188 | -1.0632804764 | -0.5314458682 | 0.000065 |
|
||
| 189 | -1.0632805079 | -0.5314445493 | 0.000065 |
|
||
| 190 | -1.0632805388 | -0.5314432588 | 0.000064 |
|
||
| 191 | -1.0632805690 | -0.5314419961 | 0.000063 |
|
||
| 192 | -1.0632805985 | -0.5314407605 | 0.000063 |
|
||
| 193 | -1.0632806274 | -0.5314395515 | 0.000062 |
|
||
| 194 | -1.0632806557 | -0.5314383684 | 0.000061 |
|
||
| 195 | -1.0632806834 | -0.5314372107 | 0.000061 |
|
||
| 196 | -1.0632807104 | -0.5314360779 | 0.000060 |
|
||
| 197 | -1.0632807369 | -0.5314349695 | 0.000059 |
|
||
| 198 | -1.0632807628 | -0.5314338848 | 0.000059 |
|
||
| 199 | -1.0632807882 | -0.5314328233 | 0.000058 |
|
||
| 200 | -1.0632808130 | -0.5314317847 | 0.000057 |
|
||
| 201 | -1.0632808372 | -0.5314307683 | 0.000057 |
|
||
| 202 | -1.0632808610 | -0.5314297737 | 0.000056 |
|
||
| 203 | -1.0632808842 | -0.5314288004 | 0.000056 |
|
||
| 204 | -1.0632809069 | -0.5314278479 | 0.000055 |
|
||
| 205 | -1.0632809292 | -0.5314269159 | 0.000054 |
|
||
| 206 | -1.0632809509 | -0.5314260038 | 0.000054 |
|
||
| 207 | -1.0632809722 | -0.5314251112 | 0.000053 |
|
||
| 208 | -1.0632809931 | -0.5314242378 | 0.000053 |
|
||
| 209 | -1.0632810134 | -0.5314233830 | 0.000052 |
|
||
| 210 | -1.0632810334 | -0.5314225465 | 0.000051 |
|
||
| 211 | -1.0632810529 | -0.5314217279 | 0.000051 |
|
||
| 212 | -1.0632810720 | -0.5314209268 | 0.000050 |
|
||
| 213 | -1.0632810907 | -0.5314201429 | 0.000050 |
|
||
| 214 | -1.0632811090 | -0.5314193757 | 0.000049 |
|
||
| 215 | -1.0632811269 | -0.5314186249 | 0.000049 |
|
||
| 216 | -1.0632811444 | -0.5314178901 | 0.000048 |
|
||
| 217 | -1.0632811615 | -0.5314171710 | 0.000048 |
|
||
| 218 | -1.0632811783 | -0.5314164673 | 0.000047 |
|
||
| 219 | -1.0632811947 | -0.5314157786 | 0.000047 |
|
||
| 220 | -1.0632812107 | -0.5314151046 | 0.000046 |
|
||
| 221 | -1.0632812265 | -0.5314144450 | 0.000046 |
|
||
| 222 | -1.0632812418 | -0.5314137995 | 0.000045 |
|
||
| 223 | -1.0632812569 | -0.5314131678 | 0.000045 |
|
||
| 224 | -1.0632812716 | -0.5314125495 | 0.000044 |
|
||
| 225 | -1.0632812860 | -0.5314119444 | 0.000044 |
|
||
| 226 | -1.0632813001 | -0.5314113522 | 0.000043 |
|
||
| 227 | -1.0632813139 | -0.5314107727 | 0.000043 |
|
||
| 228 | -1.0632813274 | -0.5314102055 | 0.000042 |
|
||
| 229 | -1.0632813406 | -0.5314096504 | 0.000042 |
|
||
| 230 | -1.0632813536 | -0.5314091072 | 0.000041 |
|
||
| 231 | -1.0632813662 | -0.5314085755 | 0.000041 |
|
||
| 232 | -1.0632813786 | -0.5314080551 | 0.000041 |
|
||
| 233 | -1.0632813907 | -0.5314075458 | 0.000040 |
|
||
| 234 | -1.0632814026 | -0.5314070474 | 0.000040 |
|
||
| 235 | -1.0632814142 | -0.5314065596 | 0.000039 |
|
||
| 236 | -1.0632814255 | -0.5314060822 | 0.000039 |
|
||
| 237 | -1.0632814367 | -0.5314056149 | 0.000038 |
|
||
| 238 | -1.0632814475 | -0.5314051576 | 0.000038 |
|
||
| 239 | -1.0632814582 | -0.5314047101 | 0.000038 |
|
||
| 240 | -1.0632814686 | -0.5314042720 | 0.000037 |
|
||
| 241 | -1.0632814788 | -0.5314038433 | 0.000037 |
|
||
| 242 | -1.0632814888 | -0.5314034237 | 0.000036 |
|
||
| 243 | -1.0632814985 | -0.5314030131 | 0.000036 |
|
||
| 244 | -1.0632815081 | -0.5314026112 | 0.000036 |
|
||
| 245 | -1.0632815174 | -0.5314022178 | 0.000035 |
|
||
| 246 | -1.0632815266 | -0.5314018328 | 0.000035 |
|
||
| 247 | -1.0632815356 | -0.5314014560 | 0.000035 |
|
||
| 248 | -1.0632815443 | -0.5314010872 | 0.000034 |
|
||
| 249 | -1.0632815529 | -0.5314007262 | 0.000034 |
|
||
| 250 | -1.0632815613 | -0.5314003729 | 0.000033 |
|
||
| 251 | -1.0632815695 | -0.5314000272 | 0.000033 |
|
||
| 252 | -1.0632815776 | -0.5313996888 | 0.000033 |
|
||
| 253 | -1.0632815854 | -0.5313993575 | 0.000032 |
|
||
| 254 | -1.0632815932 | -0.5313990333 | 0.000032 |
|
||
| 255 | -1.0632816007 | -0.5313987161 | 0.000032 |
|
||
| 256 | -1.0632816081 | -0.5313984055 | 0.000031 |
|
||
| 257 | -1.0632816153 | -0.5313981016 | 0.000031 |
|
||
| 258 | -1.0632816224 | -0.5313978041 | 0.000031 |
|
||
| 259 | -1.0632816293 | -0.5313975129 | 0.000030 |
|
||
| 260 | -1.0632816361 | -0.5313972279 | 0.000030 |
|
||
| 261 | -1.0632816427 | -0.5313969490 | 0.000030 |
|
||
| 262 | -1.0632816492 | -0.5313966760 | 0.000029 |
|
||
| 263 | -1.0632816555 | -0.5313964088 | 0.000029 |
|
||
| 264 | -1.0632816617 | -0.5313961473 | 0.000029 |
|
||
| 265 | -1.0632816678 | -0.5313958913 | 0.000028 |
|
||
| 266 | -1.0632816738 | -0.5313956407 | 0.000028 |
|
||
| 267 | -1.0632816796 | -0.5313953955 | 0.000028 |
|
||
| 268 | -1.0632816853 | -0.5313951555 | 0.000028 |
|
||
| 269 | -1.0632816909 | -0.5313949206 | 0.000027 |
|
||
| 270 | -1.0632816963 | -0.5313946907 | 0.000027 |
|
||
| 271 | -1.0632817017 | -0.5313944656 | 0.000027 |
|
||
| 272 | -1.0632817069 | -0.5313942454 | 0.000026 |
|
||
| 273 | -1.0632817120 | -0.5313940298 | 0.000026 |
|
||
| 274 | -1.0632817170 | -0.5313938188 | 0.000026 |
|
||
| 275 | -1.0632817220 | -0.5313936122 | 0.000026 |
|
||
| 276 | -1.0632817268 | -0.5313934101 | 0.000025 |
|
||
| 277 | -1.0632817315 | -0.5313932122 | 0.000025 |
|
||
| 278 | -1.0632817360 | -0.5313930185 | 0.000025 |
|
||
| 279 | -1.0632817406 | -0.5313928290 | 0.000024 |
|
||
| 280 | -1.0632817450 | -0.5313926435 | 0.000024 |
|
||
| 281 | -1.0632817493 | -0.5313924619 | 0.000024 |
|
||
| 282 | -1.0632817535 | -0.5313922841 | 0.000024 |
|
||
| 283 | -1.0632817576 | -0.5313921102 | 0.000023 |
|
||
| 284 | -1.0632817617 | -0.5313919399 | 0.000023 |
|
||
| 285 | -1.0632817656 | -0.5313917732 | 0.000023 |
|
||
| 286 | -1.0632817695 | -0.5313916101 | 0.000023 |
|
||
| 287 | -1.0632817733 | -0.5313914504 | 0.000022 |
|
||
| 288 | -1.0632817770 | -0.5313912941 | 0.000022 |
|
||
| 289 | -1.0632817806 | -0.5313911412 | 0.000022 |
|
||
| 290 | -1.0632817842 | -0.5313909914 | 0.000022 |
|
||
| 291 | -1.0632817877 | -0.5313908449 | 0.000021 |
|
||
| 292 | -1.0632817911 | -0.5313907014 | 0.000021 |
|
||
| 293 | -1.0632817944 | -0.5313905610 | 0.000021 |
|
||
| 294 | -1.0632817977 | -0.5313904236 | 0.000021 |
|
||
| 295 | -1.0632818009 | -0.5313902891 | 0.000021 |
|
||
| 296 | -1.0632818040 | -0.5313901575 | 0.000020 |
|
||
| 297 | -1.0632818070 | -0.5313900286 | 0.000020 |
|
||
| 298 | -1.0632818100 | -0.5313899025 | 0.000020 |
|
||
| 299 | -1.0632818130 | -0.5313897790 | 0.000020 |
|
||
| 300 | -1.0632818158 | -0.5313896582 | 0.000020 |
|
||
| 301 | -1.0632818186 | -0.5313895399 | 0.000019 |
|
||
| 302 | -1.0632818214 | -0.5313894241 | 0.000019 |
|
||
| 303 | -1.0632818241 | -0.5313893108 | 0.000019 |
|
||
| 304 | -1.0632818267 | -0.5313891999 | 0.000019 |
|
||
| 305 | -1.0632818293 | -0.5313890913 | 0.000019 |
|
||
| 306 | -1.0632818318 | -0.5313889851 | 0.000018 |
|
||
| 307 | -1.0632818343 | -0.5313888811 | 0.000018 |
|
||
| 308 | -1.0632818367 | -0.5313887793 | 0.000018 |
|
||
| 309 | -1.0632818391 | -0.5313886796 | 0.000018 |
|
||
| 310 | -1.0632818414 | -0.5313885821 | 0.000018 |
|
||
| 311 | -1.0632818436 | -0.5313884866 | 0.000017 |
|
||
| 312 | -1.0632818459 | -0.5313883932 | 0.000017 |
|
||
| 313 | -1.0632818480 | -0.5313883017 | 0.000017 |
|
||
| 314 | -1.0632818502 | -0.5313882122 | 0.000017 |
|
||
| 315 | -1.0632818522 | -0.5313881246 | 0.000017 |
|
||
| 316 | -1.0632818543 | -0.5313880388 | 0.000016 |
|
||
| 317 | -1.0632818563 | -0.5313879549 | 0.000016 |
|
||
| 318 | -1.0632818582 | -0.5313878727 | 0.000016 |
|
||
| 319 | -1.0632818601 | -0.5313877923 | 0.000016 |
|
||
| 320 | -1.0632818620 | -0.5313877135 | 0.000016 |
|
||
| 321 | -1.0632818638 | -0.5313876365 | 0.000016 |
|
||
| 322 | -1.0632818656 | -0.5313875611 | 0.000015 |
|
||
| 323 | -1.0632818674 | -0.5313874872 | 0.000015 |
|
||
| 324 | -1.0632818691 | -0.5313874150 | 0.000015 |
|
||
| 325 | -1.0632818707 | -0.5313873442 | 0.000015 |
|
||
| 326 | -1.0632818724 | -0.5313872750 | 0.000015 |
|
||
| 327 | -1.0632818740 | -0.5313872072 | 0.000015 |
|
||
| 328 | -1.0632818756 | -0.5313871409 | 0.000014 |
|
||
| 329 | -1.0632818771 | -0.5313870760 | 0.000014 |
|
||
| 330 | -1.0632818786 | -0.5313870124 | 0.000014 |
|
||
| 331 | -1.0632818801 | -0.5313869502 | 0.000014 |
|
||
| 332 | -1.0632818815 | -0.5313868894 | 0.000014 |
|
||
| 333 | -1.0632818830 | -0.5313868298 | 0.000014 |
|
||
| 334 | -1.0632818843 | -0.5313867714 | 0.000014 |
|
||
| 335 | -1.0632818857 | -0.5313867143 | 0.000013 |
|
||
| 336 | -1.0632818870 | -0.5313866584 | 0.000013 |
|
||
| 337 | -1.0632818883 | -0.5313866037 | 0.000013 |
|
||
| 338 | -1.0632818896 | -0.5313865502 | 0.000013 |
|
||
| 339 | -1.0632818908 | -0.5313864978 | 0.000013 |
|
||
| 340 | -1.0632818921 | -0.5313864465 | 0.000013 |
|
||
| 341 | -1.0632818932 | -0.5313863963 | 0.000013 |
|
||
| 342 | -1.0632818944 | -0.5313863471 | 0.000012 |
|
||
| 343 | -1.0632818955 | -0.5313862990 | 0.000012 |
|
||
| 344 | -1.0632818967 | -0.5313862519 | 0.000012 |
|
||
| 345 | -1.0632818978 | -0.5313862058 | 0.000012 |
|
||
| 346 | -1.0632818988 | -0.5313861607 | 0.000012 |
|
||
| 347 | -1.0632818999 | -0.5313861166 | 0.000012 |
|
||
| 348 | -1.0632819009 | -0.5313860734 | 0.000012 |
|
||
| 349 | -1.0632819019 | -0.5313860310 | 0.000012 |
|
||
| 350 | -1.0632819029 | -0.5313859896 | 0.000011 |
|
||
| 351 | -1.0632819039 | -0.5313859491 | 0.000011 |
|
||
| 352 | -1.0632819048 | -0.5313859094 | 0.000011 |
|
||
| 353 | -1.0632819057 | -0.5313858706 | 0.000011 |
|
||
| 354 | -1.0632819066 | -0.5313858326 | 0.000011 |
|
||
| 355 | -1.0632819075 | -0.5313857954 | 0.000011 |
|
||
| 356 | -1.0632819084 | -0.5313857589 | 0.000011 |
|
||
| 357 | -1.0632819092 | -0.5313857233 | 0.000011 |
|
||
| 358 | -1.0632819100 | -0.5313856884 | 0.000010 |
|
||
| 359 | -1.0632819108 | -0.5313856543 | 0.000010 |
|
||
| 360 | -1.0632819116 | -0.5313856208 | 0.000010 |
|
||
| 361 | -1.0632819124 | -0.5313855881 | 0.000010 |
|
||
| 362 | -1.0632819132 | -0.5313855561 | 0.000010 |
|
||
| 363 | -1.0632819139 | -0.5313855247 | 0.000010 |
|
||
| 364 | -1.0632819146 | -0.5313854940 | 0.000010 |
|
||
| 365 | -1.0632819154 | -0.5313854640 | 0.000010 |
|
||
| 366 | -1.0632819161 | -0.5313854346 | 0.000010 |
|
||
| 367 | -1.0632819167 | -0.5313854058 | 0.000010 |
|
||
| 368 | -1.0632819174 | -0.5313853776 | 0.000009 |
|
||
| 369 | -1.0632819181 | -0.5313853501 | 0.000009 |
|
||
| 370 | -1.0632819187 | -0.5313853231 | 0.000009 |
|
||
| 371 | -1.0632819193 | -0.5313852967 | 0.000009 |
|
||
| 372 | -1.0632819199 | -0.5313852708 | 0.000009 |
|
||
| 373 | -1.0632819205 | -0.5313852455 | 0.000009 |
|
||
| 374 | -1.0632819211 | -0.5313852207 | 0.000009 |
|
||
| 375 | -1.0632819217 | -0.5313851965 | 0.000009 |
|
||
| 376 | -1.0632819223 | -0.5313851727 | 0.000009 |
|
||
| 377 | -1.0632819228 | -0.5313851495 | 0.000009 |
|
||
| 378 | -1.0632819234 | -0.5313851268 | 0.000008 |
|
||
| 379 | -1.0632819239 | -0.5313851045 | 0.000008 |
|
||
| 380 | -1.0632819244 | -0.5313850827 | 0.000008 |
|
||
| 381 | -1.0632819249 | -0.5313850614 | 0.000008 |
|
||
| 382 | -1.0632819254 | -0.5313850405 | 0.000008 |
|
||
| 383 | -1.0632819259 | -0.5313850201 | 0.000008 |
|
||
| 384 | -1.0632819264 | -0.5313850001 | 0.000008 |
|
||
| 385 | -1.0632819268 | -0.5313849805 | 0.000008 |
|
||
| 386 | -1.0632819273 | -0.5313849613 | 0.000008 |
|
||
| 387 | -1.0632819277 | -0.5313849426 | 0.000008 |
|
||
| 388 | -1.0632819282 | -0.5313849242 | 0.000008 |
|
||
| 389 | -1.0632819286 | -0.5313849062 | 0.000008 |
|
||
| 390 | -1.0632819290 | -0.5313848887 | 0.000007 |
|
||
| 391 | -1.0632819294 | -0.5313848714 | 0.000007 |
|
||
| 392 | -1.0632819298 | -0.5313848546 | 0.000007 |
|
||
| 393 | -1.0632819302 | -0.5313848381 | 0.000007 |
|
||
| 394 | -1.0632819306 | -0.5313848219 | 0.000007 |
|
||
| 395 | -1.0632819310 | -0.5313848061 | 0.000007 |
|
||
| 396 | -1.0632819313 | -0.5313847907 | 0.000007 |
|
||
| 397 | -1.0632819317 | -0.5313847755 | 0.000007 |
|
||
| 398 | -1.0632819320 | -0.5313847607 | 0.000007 |
|
||
| 399 | -1.0632819324 | -0.5313847462 | 0.000007 |
|
||
| 400 | -1.0632819327 | -0.5313847320 | 0.000007 |
|
||
| 401 | -1.0632819331 | -0.5313847181 | 0.000007 |
|
||
| 402 | -1.0632819334 | -0.5313847045 | 0.000007 |
|
||
| 403 | -1.0632819337 | -0.5313846912 | 0.000006 |
|
||
| 404 | -1.0632819340 | -0.5313846781 | 0.000006 |
|
||
| 405 | -1.0632819343 | -0.5313846654 | 0.000006 |
|
||
| 406 | -1.0632819346 | -0.5313846529 | 0.000006 |
|
||
| 407 | -1.0632819349 | -0.5313846407 | 0.000006 |
|
||
| 408 | -1.0632819352 | -0.5313846287 | 0.000006 |
|
||
| 409 | -1.0632819355 | -0.5313846170 | 0.000006 |
|
||
| 410 | -1.0632819357 | -0.5313846055 | 0.000006 |
|
||
| 411 | -1.0632819360 | -0.5313845943 | 0.000006 |
|
||
| 412 | -1.0632819363 | -0.5313845833 | 0.000006 |
|
||
| 413 | -1.0632819365 | -0.5313845726 | 0.000006 |
|
||
| 414 | -1.0632819368 | -0.5313845620 | 0.000006 |
|
||
| 415 | -1.0632819370 | -0.5313845517 | 0.000006 |
|
||
| 416 | -1.0632819372 | -0.5313845416 | 0.000006 |
|
||
| 417 | -1.0632819375 | -0.5313845318 | 0.000006 |
|
||
| 418 | -1.0632819377 | -0.5313845221 | 0.000006 |
|
||
| 419 | -1.0632819379 | -0.5313845127 | 0.000005 |
|
||
| 420 | -1.0632819381 | -0.5313845034 | 0.000005 |
|
||
| 421 | -1.0632819384 | -0.5313844943 | 0.000005 |
|
||
| 422 | -1.0632819386 | -0.5313844855 | 0.000005 |
|
||
| 423 | -1.0632819388 | -0.5313844768 | 0.000005 |
|
||
| 424 | -1.0632819390 | -0.5313844683 | 0.000005 |
|
||
| 425 | -1.0632819392 | -0.5313844600 | 0.000005 |
|
||
| 426 | -1.0632819394 | -0.5313844518 | 0.000005 |
|
||
| 427 | -1.0632819396 | -0.5313844439 | 0.000005 |
|
||
| 428 | -1.0632819397 | -0.5313844361 | 0.000005 |
|
||
| 429 | -1.0632819399 | -0.5313844284 | 0.000005 |
|
||
| 430 | -1.0632819401 | -0.5313844210 | 0.000005 |
|
||
| 431 | -1.0632819403 | -0.5313844136 | 0.000005 |
|
||
| 432 | -1.0632819404 | -0.5313844065 | 0.000005 |
|
||
| 433 | -1.0632819406 | -0.5313843995 | 0.000005 |
|
||
| 434 | -1.0632819408 | -0.5313843926 | 0.000005 |
|
||
| 435 | -1.0632819409 | -0.5313843859 | 0.000005 |
|
||
| 436 | -1.0632819411 | -0.5313843793 | 0.000005 |
|
||
| 437 | -1.0632819412 | -0.5313843729 | 0.000005 |
|
||
| 438 | -1.0632819414 | -0.5313843666 | 0.000004 |
|
||
| 439 | -1.0632819415 | -0.5313843604 | 0.000004 |
|
||
| 440 | -1.0632819417 | -0.5313843544 | 0.000004 |
|
||
| 441 | -1.0632819418 | -0.5313843485 | 0.000004 |
|
||
| 442 | -1.0632819420 | -0.5313843427 | 0.000004 |
|
||
| 443 | -1.0632819421 | -0.5313843371 | 0.000004 |
|
||
| 444 | -1.0632819422 | -0.5313843315 | 0.000004 |
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||
| 445 | -1.0632819424 | -0.5313843261 | 0.000004 |
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||
| 446 | -1.0632819425 | -0.5313843208 | 0.000004 |
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||
| 447 | -1.0632819426 | -0.5313843156 | 0.000004 |
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||
| 448 | -1.0632819427 | -0.5313843105 | 0.000004 |
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||
| 449 | -1.0632819428 | -0.5313843055 | 0.000004 |
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||
| 450 | -1.0632819430 | -0.5313843007 | 0.000004 |
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||
| 451 | -1.0632819431 | -0.5313842959 | 0.000004 |
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||
| 452 | -1.0632819432 | -0.5313842912 | 0.000004 |
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||
| 453 | -1.0632819433 | -0.5313842867 | 0.000004 |
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||
| 454 | -1.0632819434 | -0.5313842822 | 0.000004 |
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||
| 455 | -1.0632819435 | -0.5313842778 | 0.000004 |
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||
| 456 | -1.0632819436 | -0.5313842735 | 0.000004 |
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||
| 457 | -1.0632819437 | -0.5313842693 | 0.000004 |
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||
| 458 | -1.0632819438 | -0.5313842652 | 0.000004 |
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||
| 459 | -1.0632819439 | -0.5313842612 | 0.000004 |
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||
| 460 | -1.0632819440 | -0.5313842573 | 0.000004 |
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||
| 461 | -1.0632819441 | -0.5313842534 | 0.000003 |
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||
| 462 | -1.0632819442 | -0.5313842497 | 0.000003 |
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||
| 463 | -1.0632819443 | -0.5313842460 | 0.000003 |
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||
| 464 | -1.0632819443 | -0.5313842424 | 0.000003 |
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||
| 465 | -1.0632819444 | -0.5313842388 | 0.000003 |
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||
| 466 | -1.0632819445 | -0.5313842354 | 0.000003 |
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||
| 467 | -1.0632819446 | -0.5313842320 | 0.000003 |
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||
| 468 | -1.0632819447 | -0.5313842287 | 0.000003 |
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||
| 469 | -1.0632819447 | -0.5313842254 | 0.000003 |
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| 470 | -1.0632819448 | -0.5313842222 | 0.000003 |
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||
| 471 | -1.0632819449 | -0.5313842191 | 0.000003 |
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||
| 472 | -1.0632819450 | -0.5313842161 | 0.000003 |
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||
| 473 | -1.0632819450 | -0.5313842131 | 0.000003 |
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||
| 474 | -1.0632819451 | -0.5313842102 | 0.000003 |
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||
| 475 | -1.0632819452 | -0.5313842074 | 0.000003 |
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||
| 476 | -1.0632819452 | -0.5313842046 | 0.000003 |
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| 477 | -1.0632819453 | -0.5313842018 | 0.000003 |
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| 478 | -1.0632819454 | -0.5313841992 | 0.000003 |
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| 479 | -1.0632819454 | -0.5313841965 | 0.000003 |
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| 480 | -1.0632819455 | -0.5313841940 | 0.000003 |
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||
| 481 | -1.0632819455 | -0.5313841915 | 0.000003 |
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||
| 482 | -1.0632819456 | -0.5313841890 | 0.000003 |
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||
| 483 | -1.0632819457 | -0.5313841866 | 0.000003 |
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||
| 484 | -1.0632819457 | -0.5313841842 | 0.000003 |
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||
| 485 | -1.0632819458 | -0.5313841819 | 0.000003 |
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||
| 486 | -1.0632819458 | -0.5313841797 | 0.000003 |
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||
| 487 | -1.0632819459 | -0.5313841775 | 0.000003 |
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||
| 488 | -1.0632819459 | -0.5313841753 | 0.000003 |
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||
| 489 | -1.0632819460 | -0.5313841732 | 0.000003 |
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||
| 490 | -1.0632819460 | -0.5313841711 | 0.000003 |
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||
| 491 | -1.0632819461 | -0.5313841691 | 0.000003 |
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||
| 492 | -1.0632819461 | -0.5313841671 | 0.000002 |
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||
| 493 | -1.0632819462 | -0.5313841652 | 0.000002 |
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| 494 | -1.0632819462 | -0.5313841633 | 0.000002 |
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||
| 495 | -1.0632819463 | -0.5313841614 | 0.000002 |
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||
| 496 | -1.0632819463 | -0.5313841596 | 0.000002 |
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||
| 497 | -1.0632819463 | -0.5313841578 | 0.000002 |
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||
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||
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||
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||
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|
||
| 697 | -1.0632819483 | -0.5313840766 | 0.000000 |
|
||
| 698 | -1.0632819483 | -0.5313840766 | 0.000000 |
|
||
| 699 | -1.0632819483 | -0.5313840765 | 0.000000 |
|
||
| 700 | -1.0632819483 | -0.5313840765 | 0.000000 |
|
||
| 701 | -1.0632819483 | -0.5313840765 | 0.000000 |
|
||
| 702 | -1.0632819483 | -0.5313840765 | 0.000000 |
|
||
| 703 | -1.0632819483 | -0.5313840765 | 0.000000 |
|
||
| 704 | -1.0632819483 | -0.5313840764 | 0.000000 |
|
||
| 705 | -1.0632819483 | -0.5313840764 | 0.000000 |
|
||
| 706 | -1.0632819483 | -0.5313840764 | 0.000000 |
|
||
| 707 | -1.0632819483 | -0.5313840764 | 0.000000 |
|
||
| 708 | -1.0632819483 | -0.5313840763 | 0.000000 |
|
||
| 709 | -1.0632819483 | -0.5313840763 | 0.000000 |
|
||
| 710 | -1.0632819483 | -0.5313840763 | 0.000000 |
|
||
| 711 | -1.0632819483 | -0.5313840763 | 0.000000 |
|
||
| 712 | -1.0632819483 | -0.5313840763 | 0.000000 |
|
||
| 713 | -1.0632819483 | -0.5313840763 | 0.000000 |
|
||
| 714 | -1.0632819483 | -0.5313840762 | 0.000000 |
|
||
| 715 | -1.0632819483 | -0.5313840762 | 0.000000 |
|
||
| 716 | -1.0632819483 | -0.5313840762 | 0.000000 |
|
||
| 717 | -1.0632819483 | -0.5313840762 | 0.000000 |
|
||
| 718 | -1.0632819483 | -0.5313840762 | 0.000000 |
|
||
| 719 | -1.0632819483 | -0.5313840762 | 0.000000 |
|
||
| 720 | -1.0632819483 | -0.5313840761 | 0.000000 |
|
||
| 721 | -1.0632819483 | -0.5313840761 | 0.000000 |
|
||
| 722 | -1.0632819483 | -0.5313840761 | 0.000000 |
|
||
| 723 | -1.0632819483 | -0.5313840761 | 0.000000 |
|
||
| 724 | -1.0632819483 | -0.5313840761 | 0.000000 |
|
||
| 725 | -1.0632819483 | -0.5313840761 | 0.000000 |
|
||
| 726 | -1.0632819483 | -0.5313840761 | 0.000000 |
|
||
| 727 | -1.0632819483 | -0.5313840760 | 0.000000 |
|
||
| 728 | -1.0632819483 | -0.5313840760 | 0.000000 |
|
||
| 729 | -1.0632819483 | -0.5313840760 | 0.000000 |
|
||
| 730 | -1.0632819483 | -0.5313840760 | 0.000000 |
|
||
| 731 | -1.0632819483 | -0.5313840760 | 0.000000 |
|
||
| 732 | -1.0632819483 | -0.5313840760 | 0.000000 |
|
||
| 733 | -1.0632819483 | -0.5313840760 | 0.000000 |
|
||
| 734 | -1.0632819483 | -0.5313840760 | 0.000000 |
|
||
| 735 | -1.0632819483 | -0.5313840760 | 0.000000 |
|
||
| 736 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 737 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 738 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 739 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 740 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 741 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 742 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 743 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 744 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 745 | -1.0632819483 | -0.5313840759 | 0.000000 |
|
||
| 746 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 747 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 748 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 749 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 750 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 751 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 752 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 753 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 754 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 755 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 756 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 757 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 758 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 759 | -1.0632819483 | -0.5313840758 | 0.000000 |
|
||
| 760 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 761 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 762 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 763 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 764 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 765 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 766 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 767 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 768 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 769 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 770 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 771 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 772 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 773 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 774 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 775 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 776 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 777 | -1.0632819483 | -0.5313840757 | 0.000000 |
|
||
| 778 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 779 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 780 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 781 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 782 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 783 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 784 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 785 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 786 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 787 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 788 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 789 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 790 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 791 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 792 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
| 793 | -1.0632819483 | -0.5313840756 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -2.0356470325 au
|
||
One-electron a energy: -1.0178235162 au
|
||
One-electron b energy: -1.0178235162 au
|
||
Kinetic energy: 0.8213271488 au
|
||
Kinetic a energy: 0.4106635744 au
|
||
Kinetic b energy: 0.4106635744 au
|
||
Potential energy: -2.8569741813 au
|
||
Potential a energy: -1.4284870907 au
|
||
Potential b energy: -1.4284870907 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.5313840753 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.5313840753 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 1.0627681509 au
|
||
Hartree aa energy: 0.2656920378 au
|
||
Hartree ab energy: 0.5313840753 au
|
||
Hartree bb energy: 0.2656920378 au
|
||
Exchange energy: -0.5313840756 au
|
||
Exchange a energy: -0.2656920378 au
|
||
Exchange b energy: -0.2656920378 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.5042629572 au
|
||
Nuclear repulsion: 0.4409810089 au
|
||
UHF energy: -1.0632819483 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.236691 eV
|
||
UHF LUMO a energy: 2.111540 eV
|
||
UHF HOMOa-LUMOa gap: 15.348232 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.236691 eV
|
||
UHF LUMO b energy: 2.111540 eV
|
||
UHF HOMOb-LUMOb gap : 15.348232 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.000000
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 -0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.67308741 -0.55127115 -0.10429000 0.19947726 0.00000000
|
||
2 -0.02625076 -0.03883528 -0.20063694 -0.25396427 0.00000000
|
||
3 -0.06205492 0.48430070 1.76853567 1.99983672 0.00000000
|
||
4 -0.03575809 -1.31381751 -1.14614615 -2.49707877 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.47246428
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03310161
|
||
7 0.00635093 -0.02585392 0.03487860 -0.13620962 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.70187510
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.11923611
|
||
10 -0.00736488 0.11430823 -0.11368222 0.49079863 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.88272484
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06184512
|
||
13 0.02727750 -0.02351644 0.04788447 -0.35415382 0.00000000
|
||
14 0.00101169 -0.00465298 -0.01688032 -0.01340697 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00496331
|
||
17 0.00101169 -0.00465298 -0.01688032 -0.01340697 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00034774
|
||
19 0.00175799 -0.00458958 -0.01572397 -0.01356889 0.00000000
|
||
20 -0.00013636 -0.05236893 -0.20462535 -0.20259094 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01219589
|
||
23 -0.00013636 -0.05236893 -0.20462535 -0.20259094 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00085446
|
||
25 0.00475528 -0.05962582 -0.18772839 -0.24367944 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.68565132
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02148317
|
||
28 0.00277395 -0.01828325 0.01871316 -0.08634475 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.30663259
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.31331641
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.04803784
|
||
33 0.00277395 -0.01828325 0.01871316 -0.08634475 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02195145
|
||
35 0.00690907 -0.04718961 0.05140243 -0.21763526 0.00000000
|
||
36 0.67311355 0.55125566 -0.10428908 -0.19947682 0.00000000
|
||
37 -0.02624995 0.03883503 -0.20064073 0.25395618 0.00000000
|
||
38 -0.06205175 -0.48427888 1.76857728 -1.99978813 0.00000000
|
||
39 -0.03575487 1.31380065 -1.14621579 2.49705443 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.47246787
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03310186
|
||
42 -0.00635078 -0.02585309 -0.03487609 -0.13621207 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.70188761
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.11923699
|
||
45 0.00736490 0.11430585 0.11367280 0.49080660 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.88273539
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.06184586
|
||
48 -0.02727717 -0.02351327 -0.04787953 -0.35415910 0.00000000
|
||
49 0.00101168 0.00465274 -0.01688063 0.01340654 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00496327
|
||
52 0.00101168 0.00465274 -0.01688063 0.01340654 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00034773
|
||
54 0.00175796 0.00458933 -0.01572429 0.01356851 0.00000000
|
||
55 -0.00013637 0.05236683 -0.20462944 0.20258484 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01219578
|
||
58 -0.00013637 0.05236683 -0.20462944 0.20258484 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00085446
|
||
60 0.00475527 0.05962370 -0.18773317 0.24367399 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.68565646
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02148333
|
||
63 -0.00277391 -0.01828273 -0.01871153 -0.08634618 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.30663489
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.31331870
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.04803820
|
||
68 -0.00277391 -0.01828273 -0.01871153 -0.08634618 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02195161
|
||
70 -0.00690901 -0.04718853 -0.05139833 -0.21763875 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.17259346 0.00000000 0.00000000 0.43070786
|
||
2 0.00000000 0.09494370 0.00000000 0.00000000 -0.19230067
|
||
3 0.00000000 -1.15590836 0.00000000 0.00000000 3.39321192
|
||
4 0.00000000 0.40409265 0.00000000 0.00000000 1.03526792
|
||
5 -0.03310161 0.00000000 -0.62579181 0.12847345 0.00000000
|
||
6 -0.47246428 0.00000000 0.12847345 0.62579181 0.00000000
|
||
7 0.00000000 0.59864200 0.00000000 0.00000000 0.61855386
|
||
8 0.11923611 0.00000000 2.28894215 -0.46991394 0.00000000
|
||
9 1.70187510 0.00000000 -0.46991394 -2.28894215 0.00000000
|
||
10 0.00000000 -2.13576328 0.00000000 0.00000000 -2.33621331
|
||
11 -0.06184512 0.00000000 -1.48599523 0.30507100 0.00000000
|
||
12 -0.88272484 0.00000000 0.30507100 1.48599523 0.00000000
|
||
13 0.00000000 1.20432751 0.00000000 0.00000000 3.81065527
|
||
14 0.00000000 0.00557185 0.00000000 0.00000000 0.01413887
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00034774 0.00000000 0.00536494 -0.00110141 0.00000000
|
||
17 0.00000000 0.00557185 0.00000000 0.00000000 0.01413887
|
||
18 -0.00496331 0.00000000 -0.00110141 -0.00536494 0.00000000
|
||
19 0.00000000 0.01192612 0.00000000 0.00000000 -0.02984846
|
||
20 0.00000000 0.08175514 0.00000000 0.00000000 -0.13436167
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00085446 0.00000000 -0.01455982 0.00298909 0.00000000
|
||
23 0.00000000 0.08175514 0.00000000 0.00000000 -0.13436167
|
||
24 0.01219589 0.00000000 0.00298909 0.01455982 0.00000000
|
||
25 0.00000000 0.09802033 0.00000000 0.00000000 0.32573752
|
||
26 -0.04803784 0.00000000 -0.90738769 0.18628436 0.00000000
|
||
27 -0.30663259 0.00000000 0.08330890 0.40579611 0.00000000
|
||
28 0.00000000 0.38457309 0.00000000 0.00000000 0.39052764
|
||
29 -0.02148317 0.00000000 -0.40579611 0.08330890 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.02195145 0.00000000 -0.40423525 0.08298846 0.00000000
|
||
32 -0.68565132 0.00000000 0.18628436 0.90738769 0.00000000
|
||
33 0.00000000 0.38457309 0.00000000 0.00000000 0.39052764
|
||
34 -0.31331641 0.00000000 0.08298846 0.40423525 0.00000000
|
||
35 0.00000000 0.85517181 0.00000000 0.00000000 0.98035853
|
||
36 0.00000000 0.17259664 0.00000000 0.00000000 -0.43072282
|
||
37 0.00000000 0.09494217 0.00000000 0.00000000 0.19229202
|
||
38 0.00000000 -1.15589270 0.00000000 0.00000000 -3.39317517
|
||
39 0.00000000 0.40409025 0.00000000 0.00000000 -1.03527117
|
||
40 -0.03310186 0.00000000 0.62578654 -0.12847237 0.00000000
|
||
41 -0.47246787 0.00000000 -0.12847237 -0.62578654 0.00000000
|
||
42 0.00000000 -0.59864262 0.00000000 0.00000000 0.61854952
|
||
43 0.11923699 0.00000000 -2.28892254 0.46990992 0.00000000
|
||
44 1.70188761 0.00000000 0.46990992 2.28892254 0.00000000
|
||
45 0.00000000 2.13576520 0.00000000 0.00000000 -2.33619730
|
||
46 -0.06184586 0.00000000 1.48598715 -0.30506934 0.00000000
|
||
47 -0.88273539 0.00000000 -0.30506934 -1.48598715 0.00000000
|
||
48 0.00000000 -1.20433572 0.00000000 0.00000000 3.81064874
|
||
49 0.00000000 0.00557184 0.00000000 0.00000000 -0.01413920
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00034773 0.00000000 0.00536496 -0.00110141 0.00000000
|
||
52 0.00000000 0.00557184 0.00000000 0.00000000 -0.01413920
|
||
53 0.00496327 0.00000000 -0.00110141 -0.00536496 0.00000000
|
||
54 0.00000000 0.01192601 0.00000000 0.00000000 0.02984814
|
||
55 0.00000000 0.08175410 0.00000000 0.00000000 0.13435575
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00085446 0.00000000 -0.01455968 0.00298907 0.00000000
|
||
58 0.00000000 0.08175410 0.00000000 0.00000000 0.13435575
|
||
59 -0.01219578 0.00000000 0.00298907 0.01455968 0.00000000
|
||
60 0.00000000 0.09801985 0.00000000 0.00000000 -0.32574257
|
||
61 -0.04803820 0.00000000 0.90737997 -0.18628278 0.00000000
|
||
62 -0.30663489 0.00000000 -0.08330819 -0.40579266 0.00000000
|
||
63 0.00000000 -0.38457346 0.00000000 0.00000000 0.39052491
|
||
64 -0.02148333 0.00000000 0.40579266 -0.08330819 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.02195161 0.00000000 0.40423174 -0.08298774 0.00000000
|
||
67 -0.68565646 0.00000000 -0.18628278 -0.90737997 0.00000000
|
||
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.02570141 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.06004441 -0.15955067 -3.53158214 3.74192389
|
||
53 0.00041835 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.75288208 -0.86513205 -3.57648650 3.50194653
|
||
55 0.00000000 0.20805726 -0.15995495 -3.27255180 3.65260876
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.06046774 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.20805726 -0.15995495 -3.27255180 3.65260876
|
||
59 0.00098425 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.86863594 -2.97449581 -3.35209233 3.33533762
|
||
61 -3.62413079 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.02638157 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.42847428 -0.74129627 -0.17319077 0.45585178
|
||
64 -1.62076056 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.80515186 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.05899099 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.42847428 -0.74129627 -0.17319077 0.45585178
|
||
69 -0.02938296 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -1.70553248 0.69952394 -0.07242697 1.68352437
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.67311355 -0.55125566 0.10428908 -0.19947682 0.00000000
|
||
2 0.02624995 -0.03883503 0.20064073 0.25395618 0.00000000
|
||
3 0.06205175 0.48427888 -1.76857728 -1.99978813 0.00000000
|
||
4 0.03575487 -1.31380065 1.14621579 2.49705443 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47293275
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.02561714
|
||
7 -0.00635078 -0.02585309 -0.03487609 0.13621207 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.70356216
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.09227609
|
||
10 0.00736490 0.11430585 0.11367280 -0.49080660 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.88360394
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.04786178
|
||
13 -0.02727717 -0.02351327 -0.04787953 0.35415910 0.00000000
|
||
14 -0.00101168 -0.00465274 0.01688063 0.01340654 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00496815
|
||
17 -0.00101168 -0.00465274 0.01688063 0.01340654 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00026911
|
||
19 -0.00175796 -0.00458933 0.01572429 0.01356851 0.00000000
|
||
20 0.00013637 -0.05236683 0.20462944 0.20258484 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01220778
|
||
23 0.00013637 -0.05236683 0.20462944 0.20258484 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00066125
|
||
25 -0.00475527 -0.05962370 0.18773317 0.24367399 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.68633110
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.01662570
|
||
28 -0.00277391 -0.01828273 -0.01871153 0.08634618 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30693660
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.31362698
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.03717619
|
||
33 -0.00277391 -0.01828273 -0.01871153 0.08634618 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.01698809
|
||
35 -0.00690901 -0.04718853 -0.05139833 0.21763875 0.00000000
|
||
36 -0.67308741 0.55127115 0.10429000 0.19947726 0.00000000
|
||
37 0.02625076 0.03883528 0.20063694 -0.25396427 0.00000000
|
||
38 0.06205492 -0.48430070 -1.76853567 1.99983672 0.00000000
|
||
39 0.03575809 1.31381751 1.14614615 -2.49707877 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47292915
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.02561694
|
||
42 0.00635093 -0.02585392 0.03487860 0.13620962 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.70354964
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.09227541
|
||
45 -0.00736488 0.11430823 -0.11368222 -0.49079863 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.88359339
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.04786121
|
||
48 0.02727750 -0.02351644 0.04788447 0.35415382 0.00000000
|
||
49 -0.00101169 0.00465298 0.01688032 -0.01340697 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00496819
|
||
52 -0.00101169 0.00465298 0.01688032 -0.01340697 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026911
|
||
54 -0.00175799 0.00458958 0.01572397 -0.01356889 0.00000000
|
||
55 0.00013636 0.05236893 0.20462535 -0.20259094 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01220789
|
||
58 0.00013636 0.05236893 0.20462535 -0.20259094 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00066126
|
||
60 -0.00475528 0.05962582 0.18772839 -0.24367944 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.68632596
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.01662557
|
||
63 0.00277395 -0.01828325 0.01871316 0.08634475 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30693430
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.31362469
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.03717591
|
||
68 0.00277395 -0.01828325 0.01871316 0.08634475 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.01698797
|
||
70 0.00690907 -0.04718961 0.05140243 0.21763526 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.17259664 0.00000000 0.00000000 -0.43072282
|
||
2 0.00000000 -0.09494217 0.00000000 0.00000000 0.19229202
|
||
3 0.00000000 1.15589270 0.00000000 0.00000000 -3.39317517
|
||
4 0.00000000 -0.40409025 0.00000000 0.00000000 -1.03527117
|
||
5 0.02561714 0.00000000 -0.30972956 0.55873208 0.00000000
|
||
6 0.47293275 0.00000000 0.55873208 0.30972956 0.00000000
|
||
7 0.00000000 -0.59864262 0.00000000 0.00000000 -0.61854952
|
||
8 -0.09227609 0.00000000 1.13288947 -2.04365926 0.00000000
|
||
9 -1.70356216 0.00000000 -2.04365926 -1.13288947 0.00000000
|
||
10 0.00000000 2.13576520 0.00000000 0.00000000 2.33619730
|
||
11 0.04786178 0.00000000 -0.73548107 1.32676023 0.00000000
|
||
12 0.88360394 0.00000000 1.32676023 0.73548107 0.00000000
|
||
13 0.00000000 -1.20433572 0.00000000 0.00000000 -3.81064874
|
||
14 0.00000000 -0.00557184 0.00000000 0.00000000 -0.01413920
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00026911 0.00000000 0.00265536 -0.00479010 0.00000000
|
||
17 0.00000000 -0.00557184 0.00000000 0.00000000 -0.01413920
|
||
18 0.00496815 0.00000000 -0.00479010 -0.00265536 0.00000000
|
||
19 0.00000000 -0.01192601 0.00000000 0.00000000 0.02984814
|
||
20 0.00000000 -0.08175410 0.00000000 0.00000000 0.13435575
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00066125 0.00000000 -0.00720623 0.01299958 0.00000000
|
||
23 0.00000000 -0.08175410 0.00000000 0.00000000 0.13435575
|
||
24 -0.01220778 0.00000000 0.01299958 0.00720623 0.00000000
|
||
25 0.00000000 -0.09801985 0.00000000 0.00000000 -0.32574257
|
||
26 0.03717619 0.00000000 -0.44910266 0.81015213 0.00000000
|
||
27 0.30693660 0.00000000 0.36231105 0.20084482 0.00000000
|
||
28 0.00000000 -0.38457346 0.00000000 0.00000000 -0.39052491
|
||
29 0.01662570 0.00000000 -0.20084482 0.36231105 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.01698809 0.00000000 -0.20007225 0.36091739 0.00000000
|
||
32 0.68633110 0.00000000 0.81015213 0.44910266 0.00000000
|
||
33 0.00000000 -0.38457346 0.00000000 0.00000000 -0.39052491
|
||
34 0.31362698 0.00000000 0.36091739 0.20007225 0.00000000
|
||
35 0.00000000 -0.85517273 0.00000000 0.00000000 -0.98035220
|
||
36 0.00000000 -0.17259346 0.00000000 0.00000000 0.43070786
|
||
37 0.00000000 -0.09494370 0.00000000 0.00000000 -0.19230067
|
||
38 0.00000000 1.15590836 0.00000000 0.00000000 3.39321192
|
||
39 0.00000000 -0.40409265 0.00000000 0.00000000 1.03526792
|
||
40 0.02561694 0.00000000 0.30973217 -0.55873679 0.00000000
|
||
41 0.47292915 0.00000000 -0.55873679 -0.30973217 0.00000000
|
||
42 0.00000000 0.59864200 0.00000000 0.00000000 -0.61855386
|
||
43 -0.09227541 0.00000000 -1.13289917 2.04367677 0.00000000
|
||
44 -1.70354964 0.00000000 2.04367677 1.13289917 0.00000000
|
||
45 0.00000000 -2.13576328 0.00000000 0.00000000 2.33621331
|
||
46 0.04786121 0.00000000 0.73548507 -1.32676745 0.00000000
|
||
47 0.88359339 0.00000000 -1.32676745 -0.73548507 0.00000000
|
||
48 0.00000000 1.20432751 0.00000000 0.00000000 -3.81065527
|
||
49 0.00000000 -0.00557185 0.00000000 0.00000000 0.01413887
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00026911 0.00000000 0.00265535 -0.00479008 0.00000000
|
||
52 0.00000000 -0.00557185 0.00000000 0.00000000 0.01413887
|
||
53 -0.00496819 0.00000000 -0.00479008 -0.00265535 0.00000000
|
||
54 0.00000000 -0.01192612 0.00000000 0.00000000 -0.02984846
|
||
55 0.00000000 -0.08175514 0.00000000 0.00000000 -0.13436167
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00066126 0.00000000 -0.00720630 0.01299971 0.00000000
|
||
58 0.00000000 -0.08175514 0.00000000 0.00000000 -0.13436167
|
||
59 0.01220789 0.00000000 0.01299971 0.00720630 0.00000000
|
||
60 0.00000000 -0.09802033 0.00000000 0.00000000 0.32573752
|
||
61 0.03717591 0.00000000 0.44910649 -0.81015903 0.00000000
|
||
62 0.30693430 0.00000000 -0.36231413 -0.20084653 0.00000000
|
||
63 0.00000000 0.38457309 0.00000000 0.00000000 -0.39052764
|
||
64 0.01662557 0.00000000 0.20084653 -0.36231413 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01698797 0.00000000 0.20007399 -0.36092052 0.00000000
|
||
67 0.68632596 0.00000000 -0.81015903 -0.44910649 0.00000000
|
||
68 0.00000000 0.38457309 0.00000000 0.00000000 -0.39052764
|
||
69 0.31362469 0.00000000 -0.36092052 -0.20007399 0.00000000
|
||
70 0.00000000 0.85517181 0.00000000 0.00000000 -0.98035853
|
||
11 12 13 14 15
|
||
1 1.96807183 1.91847857 0.00000000 0.00000000 0.46301625
|
||
2 0.95922839 1.29694391 0.00000000 0.00000000 0.20183748
|
||
3 -4.43445933 -7.38232487 0.00000000 0.00000000 -1.16423094
|
||
4 0.29739805 0.89833335 0.00000000 0.00000000 0.12392528
|
||
5 0.00000000 0.00000000 1.43059755 0.12036077 0.00000000
|
||
6 0.00000000 0.00000000 -0.12036077 1.43059755 0.00000000
|
||
7 -0.25134350 0.02793691 0.00000000 0.00000000 1.48995707
|
||
8 0.00000000 0.00000000 -5.41663078 -0.45571854 0.00000000
|
||
9 0.00000000 0.00000000 0.45571854 -5.41663078 0.00000000
|
||
10 0.93995683 -0.09856235 0.00000000 0.00000000 -5.61713650
|
||
11 0.00000000 0.00000000 0.99086831 0.08336493 0.00000000
|
||
12 0.00000000 0.00000000 -0.08336493 0.99086831 0.00000000
|
||
13 -0.27655249 -1.54204396 0.00000000 0.00000000 1.27296984
|
||
14 0.04364194 0.02642551 0.00000000 0.00000000 0.00686717
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.02710620 0.00228053 0.00000000
|
||
17 0.04364194 0.02642551 0.00000000 0.00000000 0.00686717
|
||
18 0.00000000 0.00000000 -0.00228053 0.02710620 0.00000000
|
||
19 0.04168416 0.05274921 0.00000000 0.00000000 0.01549845
|
||
20 0.71176885 0.82911026 0.00000000 0.00000000 0.11575365
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.15857262 -0.01334122 0.00000000
|
||
23 0.71176885 0.82911026 0.00000000 0.00000000 0.11575365
|
||
24 0.00000000 0.00000000 0.01334122 -0.15857262 0.00000000
|
||
25 0.67696966 0.64894585 0.00000000 0.00000000 0.21145138
|
||
26 0.00000000 0.00000000 2.10897608 0.17743493 0.00000000
|
||
27 0.00000000 0.00000000 -0.07935131 0.94316277 0.00000000
|
||
28 -0.15426555 0.02236594 0.00000000 0.00000000 0.97433915
|
||
29 0.00000000 0.00000000 0.94316277 0.07935131 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.96762643 0.08140952 0.00000000
|
||
32 0.00000000 0.00000000 -0.17743493 2.10897608 0.00000000
|
||
33 -0.15426555 0.02236594 0.00000000 0.00000000 0.97433915
|
||
34 0.00000000 0.00000000 -0.08140952 0.96762643 0.00000000
|
||
35 -0.37571483 0.06316857 0.00000000 0.00000000 2.17083513
|
||
36 1.96802938 -1.91852925 0.00000000 0.00000000 0.46302025
|
||
37 0.95919376 -1.29696737 0.00000000 0.00000000 0.20183972
|
||
38 -4.43424217 7.38243426 0.00000000 0.00000000 -1.16424700
|
||
39 0.29737951 -0.89833866 0.00000000 0.00000000 0.12392302
|
||
40 0.00000000 0.00000000 1.43058696 0.12035988 0.00000000
|
||
41 0.00000000 0.00000000 -0.12035988 1.43058696 0.00000000
|
||
42 0.25133872 0.02792869 0.00000000 0.00000000 -1.48995456
|
||
43 0.00000000 0.00000000 -5.41658943 -0.45571506 0.00000000
|
||
44 0.00000000 0.00000000 0.45571506 -5.41658943 0.00000000
|
||
45 -0.93993833 -0.09853128 0.00000000 0.00000000 5.61712541
|
||
46 0.00000000 0.00000000 0.99085731 0.08336401 0.00000000
|
||
47 0.00000000 0.00000000 -0.08336401 0.99085731 0.00000000
|
||
48 0.27648136 -1.54205283 0.00000000 0.00000000 -1.27295928
|
||
49 0.04364145 -0.02642666 0.00000000 0.00000000 0.00686715
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.02710629 -0.00228054 0.00000000
|
||
52 0.04364145 -0.02642666 0.00000000 0.00000000 0.00686715
|
||
53 0.00000000 0.00000000 0.00228054 -0.02710629 0.00000000
|
||
54 0.04168261 -0.05275033 0.00000000 0.00000000 0.01549866
|
||
55 0.71174756 -0.82912894 0.00000000 0.00000000 0.11575536
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.15857303 0.01334126 0.00000000
|
||
58 0.71174756 -0.82912894 0.00000000 0.00000000 0.11575536
|
||
59 0.00000000 0.00000000 -0.01334126 0.15857303 0.00000000
|
||
60 0.67695686 -0.64896339 0.00000000 0.00000000 0.21145014
|
||
61 0.00000000 0.00000000 2.10896045 0.17743362 0.00000000
|
||
62 0.00000000 0.00000000 -0.07935072 0.94315578 0.00000000
|
||
63 0.15426263 0.02236081 0.00000000 0.00000000 -0.97433751
|
||
64 0.00000000 0.00000000 0.94315578 0.07935072 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.96761944 0.08140893 0.00000000
|
||
67 0.00000000 0.00000000 -0.17743362 2.10896045 0.00000000
|
||
68 0.15426263 0.02236081 0.00000000 0.00000000 -0.97433751
|
||
69 0.00000000 0.00000000 -0.08140893 0.96761944 0.00000000
|
||
70 0.37570766 0.06315635 0.00000000 0.00000000 -2.17083093
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -1.64669803 0.34568261 -0.61179206
|
||
6 0.00000000 0.00000000 0.34568261 1.64669803 -0.16151814
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 6.27875886 -1.31806664 2.29257107
|
||
9 0.00000000 0.00000000 -1.31806664 -6.27875886 0.60525763
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -1.48740584 0.31224324 -0.30950449
|
||
12 0.00000000 0.00000000 0.31224324 1.48740584 -0.08171173
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.08586342 -0.00027245 0.00000000 0.00000000 0.00000000
|
||
15 -0.00031460 0.09914654 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01842768 -0.00386843 0.08275179
|
||
17 0.08586342 0.00027245 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00386843 -0.01842768 0.02184715
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.60516139 0.00192025 0.00000000 0.00000000 0.00000000
|
||
21 0.00221731 -0.69878019 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.14028997 0.02945033 -0.62331551
|
||
23 -0.60516139 -0.00192025 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.02945033 0.14028997 -0.16456042
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -2.41714793 0.50741908 -0.91773750
|
||
27 0.00000000 0.00000000 0.22692471 1.08098142 -0.10835549
|
||
28 -0.00011554 -0.00000037 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.08098142 0.22692471 -0.41042469
|
||
30 -0.00000042 0.00013341 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.08260913 0.22726641 -0.36206257
|
||
32 0.00000000 0.00000000 0.50741908 2.41714793 -0.24229025
|
||
33 0.00011554 0.00000037 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.22726641 1.08260913 -0.09558750
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.17205491 -0.11395558 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.59511357 1.18786799 -3.51299745
|
||
34 0.10125103 -0.06706069 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.96995762 1.51844831 -6.11812660
|
||
36 0.00000000 0.00000000 0.52659249 4.27589803 3.90885163
|
||
37 0.00000000 0.00000000 -1.38331742 -0.45777287 -2.04430216
|
||
38 0.00000000 0.00000000 -2.93387854 -3.24105399 -3.44238401
|
||
39 0.00000000 0.00000000 -0.27344042 -1.10768582 -0.81866401
|
||
40 -0.03841354 -0.05799838 0.00000000 0.00000000 0.00000000
|
||
41 -0.05799838 0.03841354 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -2.56584289 -0.91028442 -3.78129587
|
||
43 0.21687824 0.32745184 0.00000000 0.00000000 0.00000000
|
||
44 0.32745184 -0.21687824 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.71190538 3.47142807 16.28059646
|
||
46 -0.18790938 -0.28371344 0.00000000 0.00000000 0.00000000
|
||
47 -0.28371344 0.18790938 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 2.11409539 0.04771160 0.23533434
|
||
49 0.00000000 0.00000000 -0.28820731 -0.51983313 -0.18284705
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.50072554 -0.75601639 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.28820731 -0.51983313 -0.18284705
|
||
53 -0.75601639 0.50072554 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.89198771 0.70646325 -0.02115447
|
||
55 0.00000000 0.00000000 0.42638759 0.72719400 0.29245277
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.39848853 0.60165466 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.42638759 0.72719400 0.29245277
|
||
59 0.60165466 -0.39848853 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -3.60588358 -0.45279301 -2.70221832
|
||
61 -0.11395383 -0.17205226 0.00000000 0.00000000 0.00000000
|
||
62 -0.07694411 0.05096170 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.59511220 -1.18786712 -3.51299738
|
||
64 -0.05096170 -0.07694411 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.06706145 -0.10125218 0.00000000 0.00000000 0.00000000
|
||
67 -0.17205226 0.11395383 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.59511220 -1.18786712 -3.51299738
|
||
69 -0.10125218 0.06706145 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.96995699 -1.51844460 -6.11812396
|
||
61 62 63 64 65
|
||
1 8.14255833 0.00000000 -0.00000000 -6.42888110 0.00000000
|
||
2 -0.38205509 0.00000000 0.00000000 1.58111567 0.00000000
|
||
3 -5.76992779 0.00000000 0.00000000 4.02880260 0.00000000
|
||
4 -2.01827545 0.00000000 0.00000000 1.77254163 0.00000000
|
||
5 0.00000000 -0.08988974 -0.90300167 0.00000000 0.00486978
|
||
6 0.00000000 0.90300167 -0.08988974 0.00000000 -1.03545729
|
||
7 -2.97891930 0.00000000 0.00000000 1.15289379 0.00000000
|
||
8 0.00000000 0.61109882 6.13889017 0.00000000 -0.03131593
|
||
9 0.00000000 -6.13889017 0.61109882 0.00000000 6.65867998
|
||
10 11.49103494 0.00000000 -0.00000000 -5.89188110 0.00000000
|
||
11 0.00000000 -0.04156057 -0.41750330 0.00000000 0.00282545
|
||
12 0.00000000 0.41750330 -0.04156057 0.00000000 -0.60077326
|
||
13 0.05875020 0.00000000 0.00000000 0.39855172 0.00000000
|
||
14 -0.53829162 0.00000000 0.00000000 0.31945162 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00276175 0.02774359 0.00000000 0.00012089
|
||
17 -0.53829162 0.00000000 0.00000000 0.31945162 0.00000000
|
||
18 0.00000000 -0.02774359 0.00276175 0.00000000 -0.02570453
|
||
19 -0.21215229 0.00000000 0.00000000 0.33729876 0.00000000
|
||
20 0.72840658 0.00000000 0.00000000 -0.36004531 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00284565 -0.02858643 0.00000000 0.00028442
|
||
23 0.72840658 0.00000000 0.00000000 -0.36004531 0.00000000
|
||
24 0.00000000 0.02858643 -0.00284565 0.00000000 -0.06047508
|
||
25 3.22760998 0.00000000 0.00000000 -0.56025615 0.00000000
|
||
26 0.00000000 -0.34854053 -3.50131920 0.00000000 0.01704644
|
||
27 0.00000000 1.56583755 -0.15587206 0.00000000 -1.62095733
|
||
28 -2.28815605 0.00000000 0.00000000 1.62424761 0.00000000
|
||
29 0.00000000 -0.15587206 -1.56583755 0.00000000 0.00762340
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.15048897 -1.51176079 0.00000000 0.00849070
|
||
32 0.00000000 3.50131920 -0.34854053 0.00000000 -3.62457078
|
||
33 -2.28815605 0.00000000 0.00000000 1.62424761 0.00000000
|
||
34 0.00000000 1.51176079 -0.15048897 0.00000000 -1.80537102
|
||
35 -3.61459800 0.00000000 0.00000000 3.01018427 0.00000000
|
||
36 -8.14246626 -0.00000000 0.00000000 -6.42898746 0.00000000
|
||
37 0.38203115 0.00000000 0.00000000 1.58111896 0.00000000
|
||
38 5.76987046 0.00000000 -0.00000000 4.02887727 0.00000000
|
||
39 2.01825010 0.00000000 0.00000000 1.77256805 0.00000000
|
||
40 0.00000000 -0.08988887 -0.90299292 0.00000000 -0.00486981
|
||
41 0.00000000 0.90299292 -0.08988887 0.00000000 1.03546427
|
||
42 -2.97890234 0.00000000 0.00000000 -1.15293736 0.00000000
|
||
43 0.00000000 0.61109335 6.13883523 0.00000000 0.03131616
|
||
44 0.00000000 -6.13883523 0.61109335 0.00000000 -6.65872907
|
||
45 11.49095345 0.00000000 -0.00000000 5.89205098 0.00000000
|
||
46 0.00000000 -0.04156007 -0.41749830 0.00000000 -0.00282547
|
||
47 0.00000000 0.41749830 -0.04156007 0.00000000 0.60077658
|
||
48 0.05875496 0.00000000 0.00000000 -0.39855040 0.00000000
|
||
49 0.53828797 0.00000000 0.00000000 0.31945878 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00276178 -0.02774388 0.00000000 0.00012089
|
||
52 0.53828797 0.00000000 0.00000000 0.31945878 0.00000000
|
||
53 0.00000000 0.02774388 -0.00276178 0.00000000 -0.02570436
|
||
54 0.21214555 0.00000000 0.00000000 0.33730096 0.00000000
|
||
55 -0.72840220 0.00000000 0.00000000 -0.36005492 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00284559 0.02858586 0.00000000 0.00028442
|
||
58 -0.72840220 0.00000000 0.00000000 -0.36005492 0.00000000
|
||
59 0.00000000 -0.02858586 0.00284559 0.00000000 -0.06047529
|
||
60 -3.22760016 0.00000000 0.00000000 -0.56030279 0.00000000
|
||
61 0.00000000 -0.34853757 -3.50128942 0.00000000 -0.01704657
|
||
62 0.00000000 1.56582423 -0.15587074 0.00000000 1.62096988
|
||
63 -2.28813284 0.00000000 0.00000000 -1.62428175 0.00000000
|
||
64 0.00000000 -0.15587074 -1.56582423 0.00000000 -0.00762346
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.15048747 -1.51174573 0.00000000 -0.00849076
|
||
67 0.00000000 3.50128942 -0.34853757 0.00000000 3.62459884
|
||
68 -2.28813284 0.00000000 0.00000000 -1.62428175 0.00000000
|
||
69 0.00000000 1.51174573 -0.15048747 0.00000000 1.80538315
|
||
70 -3.61455739 0.00000000 0.00000000 -3.01023768 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 6.83096690 -0.16038320 -54.67835736 -58.57611258
|
||
2 0.00000000 -1.86244219 0.26633402 26.72204370 27.89365444
|
||
3 0.00000000 -4.29792756 0.74926890 31.95877349 35.92897414
|
||
4 0.00000000 -1.84173893 0.33219286 15.50339098 16.25449331
|
||
5 1.03545729 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00486978 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.08433302 -1.55037879 0.11455595 0.65099233
|
||
8 -6.65867998 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -0.03131593 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -2.52386283 4.21917070 -0.28047172 -2.70160583
|
||
11 0.60077326 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00282545 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.39757873 1.34363270 -0.04781746 0.97965567
|
||
14 0.00000000 -0.06004441 0.15955067 -3.53158214 -3.74192389
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.02570453 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.06004441 0.15955067 -3.53158214 -3.74192389
|
||
18 0.00012089 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.75288208 0.86513205 -3.57648650 -3.50194653
|
||
20 0.00000000 0.20805726 0.15995495 -3.27255180 -3.65260876
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.06047508 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.20805726 0.15995495 -3.27255180 -3.65260876
|
||
24 0.00028442 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.86863594 2.97449581 -3.35209233 -3.33533762
|
||
26 3.62457078 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00762340 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.42847428 -0.74129627 0.17319077 0.45585178
|
||
29 1.62095733 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.80537102 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.01704644 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.42847428 -0.74129627 0.17319077 0.45585178
|
||
34 0.00849070 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 1.70553248 0.69952394 0.07242697 1.68352437
|
||
36 0.00000000 6.83098333 0.16038620 -54.67834740 58.57612204
|
||
37 0.00000000 -1.86244422 -0.26633476 26.72203893 -27.89365903
|
||
38 0.00000000 -4.29793847 -0.74927069 31.95876736 -35.92897965
|
||
39 0.00000000 -1.84174286 -0.33219369 15.50338822 -16.25449599
|
||
40 -1.03546427 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.00486981 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.08433138 -1.55037854 -0.11455584 0.65099235
|
||
43 6.65872907 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.03131616 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 2.52385913 4.21916863 0.28047126 -2.70160586
|
||
46 -0.60077658 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.00282547 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.39757948 1.34363281 0.04781763 0.97965565
|
||
49 0.00000000 -0.06004534 -0.15955075 -3.53158149 3.74192450
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.02570436 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.06004534 -0.15955075 -3.53158149 3.74192450
|
||
53 0.00012089 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.75288298 -0.86513228 -3.57648590 3.50194713
|
||
55 0.00000000 0.20805835 -0.15995485 -3.27255117 3.65260931
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.06047529 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.20805835 -0.15995485 -3.27255117 3.65260931
|
||
59 0.00028442 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.86863934 -2.97449557 -3.35209177 3.33533820
|
||
61 -3.62459884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.00762346 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.42847388 -0.74129571 -0.17319069 0.45585181
|
||
64 -1.62096988 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.80538315 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.01704657 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.42847388 -0.74129571 -0.17319069 0.45585181
|
||
69 -0.00849076 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -1.70553270 0.69952510 -0.07242667 1.68352437
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.48643944
|
||
2 0.07759768
|
||
3 0.23447388
|
||
4 0.36720435
|
||
5 0.43687274
|
||
6 0.43687274
|
||
7 0.65655834
|
||
8 0.69347713
|
||
9 0.69347713
|
||
10 0.99782264
|
||
11 1.13811589
|
||
12 1.24449794
|
||
13 1.72307488
|
||
14 1.72307488
|
||
15 1.80376024
|
||
16 1.92671386
|
||
17 1.92671386
|
||
18 2.03363956
|
||
19 2.03363956
|
||
20 2.13698804
|
||
21 2.13698804
|
||
22 2.33809331
|
||
23 2.33809331
|
||
24 2.41033418
|
||
25 2.87231922
|
||
26 2.99176209
|
||
27 2.99176209
|
||
28 3.13531442
|
||
29 3.15548505
|
||
30 4.20699509
|
||
31 4.38868739
|
||
32 4.42345967
|
||
33 4.42345967
|
||
34 4.58054066
|
||
35 4.58054066
|
||
36 5.24949412
|
||
37 5.63090800
|
||
38 5.63090800
|
||
39 5.89875056
|
||
40 5.89875056
|
||
41 5.94378396
|
||
42 5.94378396
|
||
43 6.21695665
|
||
44 6.21695665
|
||
45 6.84579401
|
||
46 6.90617385
|
||
47 6.90617385
|
||
48 8.10312719
|
||
49 8.10312719
|
||
50 8.26355427
|
||
51 8.26355427
|
||
52 8.38463303
|
||
53 8.38463303
|
||
54 8.42764802
|
||
55 8.42764802
|
||
56 8.49153917
|
||
57 8.49153917
|
||
58 8.64871291
|
||
59 9.06512792
|
||
60 9.52406083
|
||
61 9.66782665
|
||
62 9.67820919
|
||
63 9.67820919
|
||
64 9.76209128
|
||
65 9.85506199
|
||
66 9.85506199
|
||
67 10.31228986
|
||
68 11.62039823
|
||
69 22.67523597
|
||
70 24.98456059
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.48643944
|
||
2 0.07759768
|
||
3 0.23447388
|
||
4 0.36720435
|
||
5 0.43687274
|
||
6 0.43687274
|
||
7 0.65655834
|
||
8 0.69347713
|
||
9 0.69347713
|
||
10 0.99782264
|
||
11 1.13811589
|
||
12 1.24449794
|
||
13 1.72307488
|
||
14 1.72307488
|
||
15 1.80376024
|
||
16 1.92671386
|
||
17 1.92671386
|
||
18 2.03363956
|
||
19 2.03363956
|
||
20 2.13698804
|
||
21 2.13698804
|
||
22 2.33809331
|
||
23 2.33809331
|
||
24 2.41033418
|
||
25 2.87231922
|
||
26 2.99176209
|
||
27 2.99176209
|
||
28 3.13531442
|
||
29 3.15548505
|
||
30 4.20699509
|
||
31 4.38868739
|
||
32 4.42345967
|
||
33 4.42345967
|
||
34 4.58054066
|
||
35 4.58054066
|
||
36 5.24949412
|
||
37 5.63090800
|
||
38 5.63090800
|
||
39 5.89875056
|
||
40 5.89875056
|
||
41 5.94378396
|
||
42 5.94378396
|
||
43 6.21695665
|
||
44 6.21695665
|
||
45 6.84579401
|
||
46 6.90617385
|
||
47 6.90617385
|
||
48 8.10312719
|
||
49 8.10312719
|
||
50 8.26355427
|
||
51 8.26355427
|
||
52 8.38463303
|
||
53 8.38463303
|
||
54 8.42764802
|
||
55 8.42764802
|
||
56 8.49153917
|
||
57 8.49153917
|
||
58 8.64871291
|
||
59 9.06512792
|
||
60 9.52406083
|
||
61 9.66782665
|
||
62 9.67820919
|
||
63 9.67820919
|
||
64 9.76209128
|
||
65 9.85506199
|
||
66 9.85506199
|
||
67 10.31228986
|
||
68 11.62039823
|
||
69 22.67523597
|
||
70 24.98456059
|
||
|
||
Total CPU time for UHF = 68.636 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.879 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 | 0.564037 | 15.348232 |
|
||
| 2 | 0.651054 | 17.716071 |
|
||
| 3 | 0.720913 | 19.617051 |
|
||
| 4 | 0.782659 | 21.297249 |
|
||
| 5 | 0.853644 | 23.228831 |
|
||
| 6 | 0.923312 | 25.124604 |
|
||
| 7 | 0.923312 | 25.124604 |
|
||
| 8 | 0.996334 | 27.111635 |
|
||
| 9 | 1.026638 | 27.936255 |
|
||
| 10 | 1.026638 | 27.936255 |
|
||
| 11 | 1.142998 | 31.102554 |
|
||
| 12 | 1.179917 | 32.107165 |
|
||
| 13 | 1.179917 | 32.107165 |
|
||
| 14 | 1.205698 | 32.808705 |
|
||
| 15 | 1.222094 | 33.254876 |
|
||
| 16 | 1.222094 | 33.254876 |
|
||
| 17 | 1.484262 | 40.388828 |
|
||
| 18 | 1.524885 | 41.494237 |
|
||
| 19 | 1.624555 | 44.206402 |
|
||
| 20 | 1.716346 | 46.704158 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.236691 -13.236691| -0.708934 -0.708934| 0.950907 0.950907| -13.910822 -13.910822|
|
||
| 2| 2.111540 2.111540| -0.441522 -0.441522| 0.977060 0.977060| 1.680146 1.680146|
|
||
| 3| 6.380359 6.380359| -0.358400 -0.358400| 0.988578 0.988578| 6.026053 6.026053|
|
||
| 4| 9.992139 9.992139| -0.818706 -0.818706| 0.964043 0.964043| 9.202871 9.202871|
|
||
| 5| 11.887913 11.887913| -0.687367 -0.687367| 0.978647 0.978647| 11.215223 11.215223|
|
||
| 6| 11.887913 11.887913| -0.687367 -0.687367| 0.978647 0.978647| 11.215223 11.215223|
|
||
| 7| 17.865862 17.865862| -1.781177 -1.781177| 0.677211 0.677211| 16.659630 16.659630|
|
||
| 8| 18.870474 18.870474| -0.962361 -0.962361| 0.949929 0.949929| 17.956299 17.956299|
|
||
| 9| 18.870474 18.870474| -0.962361 -0.962361| 0.949929 0.949929| 17.956299 17.956299|
|
||
| 10| 27.152137 27.152137| -1.160017 -1.160017| 0.883436 0.883436| 26.127337 26.127337|
|
||
| 11| 30.969711 30.969711| -1.329756 -1.329756| 0.758779 0.758779| 29.960720 29.960720|
|
||
| 12| 33.864514 33.864514| 2.441926 2.441926| 0.102813 0.102813| 34.115576 34.115576|
|
||
| 13| 46.887256 46.887256| -0.874938 -0.874938| 0.683729 0.683729| 46.289036 46.289036|
|
||
| 14| 46.887256 46.887256| -0.874938 -0.874938| 0.683729 0.683729| 46.289036 46.289036|
|
||
| 15| 49.082816 49.082816| -1.639359 -1.639359| 0.736279 0.736279| 47.875791 47.875791|
|
||
| 16| 52.428555 52.428555| 1.642835 1.642835| 0.114336 0.114336| 52.616390 52.616390|
|
||
| 17| 52.428555 52.428555| 1.642835 1.642835| 0.114336 0.114336| 52.616390 52.616390|
|
||
| 18| 55.338151 55.338151| -1.113934 -1.113934| 0.288884 0.288884| 55.016354 55.016354|
|
||
| 19| 55.338151 55.338151| -1.113934 -1.113934| 0.288884 0.288884| 55.016354 55.016354|
|
||
| 20| 58.150407 58.150407| -1.299196 -1.299196| 0.628842 0.628842| 57.333418 57.333418|
|
||
| 21| 58.150407 58.150407| -1.299196 -1.299196| 0.628842 0.628842| 57.333418 57.333418|
|
||
| 22| 63.622760 63.622760| -1.893963 -1.893963| 0.852148 0.852148| 62.008822 62.008822|
|
||
| 23| 63.622760 63.622760| -1.893963 -1.893963| 0.852148 0.852148| 62.008822 62.008822|
|
||
| 24| 65.588534 65.588534| -5.529700 -5.529700| 0.243609 0.243609| 64.241451 64.241451|
|
||
| 25| 78.159787 78.159787| -0.314956 -0.314956| 0.287605 0.287605| 78.069204 78.069204|
|
||
| 26| 81.409993 81.409993| -3.067374 -3.067374| 0.469610 0.469610| 79.969523 79.969523|
|
||
| 27| 81.409993 81.409993| -3.067374 -3.067374| 0.469610 0.469610| 79.969523 79.969523|
|
||
| 28| 85.316251 85.316251| 0.604564 0.604564| 0.403558 0.403558| 85.560228 85.560228|
|
||
| 29| 85.865122 85.865122| 0.542178 0.542178| 0.480195 0.480195| 86.125473 86.125473|
|
||
| 30| 114.478167 114.478167| 1.898912 1.898912| 0.462831 0.462831| 115.357042 115.357042|
|
||
| 31| 119.422267 119.422267| -2.067460 -2.067460| 0.181449 0.181449| 119.047129 119.047129|
|
||
| 32| 120.368469 120.368469| -0.838134 -0.838134| 0.671585 0.671585| 119.805591 119.805591|
|
||
| 33| 120.368469 120.368469| -0.838134 -0.838134| 0.671585 0.671585| 119.805591 119.805591|
|
||
| 34| 124.642860 124.642860| -1.850208 -1.850208| 0.654863 0.654863| 123.431227 123.431227|
|
||
| 35| 124.642860 124.642860| -1.850208 -1.850208| 0.654863 0.654863| 123.431227 123.431227|
|
||
| 36| 142.846011 142.846011| -3.248708 -3.248708| 0.408501 0.408501| 141.518911 141.518911|
|
||
| 37| 153.224811 153.224811| 0.963232 0.963232| 0.182441 0.182441| 153.400544 153.400544|
|
||
| 38| 153.224811 153.224811| 0.963232 0.963232| 0.182441 0.182441| 153.400544 153.400544|
|
||
| 39| 160.513179 160.513179| -0.855326 -0.855326| 0.669898 0.669898| 159.940197 159.940197|
|
||
| 40| 160.513179 160.513179| -0.855326 -0.855326| 0.669898 0.669898| 159.940197 159.940197|
|
||
| 41| 161.738600 161.738600| -1.186996 -1.186996| 0.890125 0.890125| 160.682025 160.682025|
|
||
| 42| 161.738600 161.738600| -1.186996 -1.186996| 0.890125 0.890125| 160.682025 160.682025|
|
||
| 43| 169.172007 169.172007| -2.100173 -2.100173| 0.881875 0.881875| 167.319917 167.319917|
|
||
| 44| 169.172007 169.172007| -2.100173 -2.100173| 0.881875 0.881875| 167.319917 167.319917|
|
||
| 45| 186.283543 186.283543| 1.316039 1.316039| 0.172601 0.172601| 186.510693 186.510693|
|
||
| 46| 187.926562 187.926562| 1.431273 1.431273| 0.398375 0.398375| 188.496745 188.496745|
|
||
| 47| 187.926562 187.926562| 1.431273 1.431273| 0.398375 0.398375| 188.496745 188.496745|
|
||
| 48| 220.497322 220.497322| -2.547885 -2.547885| 0.132202 0.132202| 220.160486 220.160486|
|
||
| 49| 220.497322 220.497322| -2.547885 -2.547885| 0.132202 0.132202| 220.160486 220.160486|
|
||
| 50| 224.862765 224.862765| -3.695548 -3.695548| 0.779011 0.779011| 221.983891 221.983891|
|
||
| 51| 224.862765 224.862765| -3.695548 -3.695548| 0.779011 0.779011| 221.983891 221.983891|
|
||
| 52| 228.157486 228.157486| -2.217446 -2.217446| 0.716067 0.716067| 226.569646 226.569646|
|
||
| 53| 228.157486 228.157486| -2.217446 -2.217446| 0.716067 0.716067| 226.569646 226.569646|
|
||
| 54| 229.327983 229.327983| -0.565137 -0.565137| 0.911660 0.911660| 228.812771 228.812771|
|
||
| 55| 229.327983 229.327983| -0.565137 -0.565137| 0.911660 0.911660| 228.812771 228.812771|
|
||
| 56| 231.066550 231.066550| -3.134130 -3.134130| 0.840727 0.840727| 228.431604 228.431604|
|
||
| 57| 231.066550 231.066550| -3.134130 -3.134130| 0.840727 0.840727| 228.431604 228.431604|
|
||
| 58| 235.343466 235.343466| -4.294316 -4.294316| 0.111664 0.111664| 234.863944 234.863944|
|
||
| 59| 246.674695 246.674695| -3.097556 -3.097556| 0.816966 0.816966| 244.144096 244.144096|
|
||
| 60| 259.162896 259.162896| -2.694816 -2.694816| 0.267129 0.267129| 258.443032 258.443032|
|
||
| 61| 263.074963 263.074963| -3.560411 -3.560411| 0.297302 0.297302| 262.016446 262.016446|
|
||
| 62| 263.357486 263.357486| -2.445656 -2.445656| 0.861447 0.861447| 261.250684 261.250684|
|
||
| 63| 263.357486 263.357486| -2.445656 -2.445656| 0.861447 0.861447| 261.250684 261.250684|
|
||
| 64| 265.640034 265.640034| -3.540365 -3.540365| 0.265221 0.265221| 264.701056 264.701056|
|
||
| 65| 268.169896 268.169896| -3.122710 -3.122710| 0.847625 0.847625| 265.523008 265.523008|
|
||
| 66| 268.169896 268.169896| -3.122710 -3.122710| 0.847625 0.847625| 265.523008 265.523008|
|
||
| 67| 280.611700 280.611700| -13.989957 -13.989957| 0.024693 0.024693| 280.266249 280.266249|
|
||
| 68| 316.207142 316.207142| 5.046025 5.046025| 0.166202 0.166202| 317.045804 317.045804|
|
||
| 69| 617.024599 617.024599| -1.047852 -1.047852| 0.967792 0.967792| 616.010496 616.010496|
|
||
| 70| 679.864523 679.864523| 0.315406 0.315406| 0.898516 0.898516| 680.147920 680.147920|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.910822 eV
|
||
UG0W0 LUMO energy: 1.680146 eV
|
||
UG0W0 HOMO-LUMO gap : 15.590968 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.122268 au
|
||
RPA@UG0W0 correlation energy: -0.058986 au
|
||
GM@UG0W0 total energy : -1.171400 au
|
||
GM@UG0W0 correlation energy: -0.108118 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.192413 | 5.235828 |
|
||
| 2 | 0.385035 | 10.477329 |
|
||
| 3 | 0.445854 | 12.132310 |
|
||
| 4 | 0.528179 | 14.372488 |
|
||
| 5 | 0.538652 | 14.657456 |
|
||
| 6 | 0.538652 | 14.657456 |
|
||
| 7 | 0.546480 | 14.870477 |
|
||
| 8 | 0.655595 | 17.839636 |
|
||
| 9 | 0.657993 | 17.904911 |
|
||
| 10 | 0.657993 | 17.904911 |
|
||
| 11 | 0.767443 | 20.883177 |
|
||
| 12 | 0.823474 | 22.407874 |
|
||
| 13 | 0.823474 | 22.407874 |
|
||
| 14 | 0.837000 | 22.775923 |
|
||
| 15 | 0.870455 | 23.686293 |
|
||
| 16 | 0.870455 | 23.686293 |
|
||
| 17 | 1.139015 | 30.994181 |
|
||
| 18 | 1.180311 | 32.117887 |
|
||
| 19 | 1.226692 | 33.379989 |
|
||
| 20 | 1.318697 | 35.883583 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -1.758060 3.090774 0.793370
|
||
3 0.000000 -0.000000 0.000009 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 0.000000 0.000000 -0.685801 0.470323 0.205561
|
||
9 -1.280438 0.463688 -0.000000 1.854528 0.813511
|
||
10 -0.463688 -1.280438 -0.000000 1.854528 0.813511
|
||
11 0.000000 -0.000000 0.000021 0.000000 0.000000
|
||
12 -0.000011 0.000003 0.000000 0.000000 0.000000
|
||
13 0.000003 0.000011 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 0.036401 0.001325 0.001043
|
||
19 -0.000000 0.000000 0.000004 0.000000 0.000000
|
||
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 5.235828 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.662716
|
||
1A -> 4A = 0.242707
|
||
1B -> 2B = -0.662716
|
||
1B -> 4B = -0.242707
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 10.477329 eV f = 0.7934 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.703841
|
||
1B -> 2B = 0.703841
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.132310 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.702004
|
||
1B -> 3B = -0.702004
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 14.372488 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.706912
|
||
1B -> 3B = -0.706912
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.657456 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.665089
|
||
1A -> 6A = -0.236521
|
||
1B -> 5B = 0.661261
|
||
1B -> 6B = 0.247021
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.657456 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.236521
|
||
1A -> 6A = 0.665089
|
||
1B -> 5B = 0.247021
|
||
1B -> 6B = -0.661261
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.870477 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.246230
|
||
1A -> 4A = -0.658015
|
||
1B -> 2B = -0.246230
|
||
1B -> 4B = 0.658015
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 17.839636 eV f = 0.2056 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.704485
|
||
1B -> 4B = 0.704485
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.904911 eV f = 0.8135 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.680041
|
||
1A -> 6A = -0.193705
|
||
1B -> 5B = -0.676889
|
||
1B -> 6B = -0.204448
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.904911 eV f = 0.8135 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.193705
|
||
1A -> 6A = 0.680041
|
||
1B -> 5B = -0.204448
|
||
1B -> 6B = 0.676889
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 20.883177 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.702712
|
||
1B -> 7B = 0.702712
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 22.407874 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.702723
|
||
1B -> 8B = -0.510986
|
||
1B -> 9B = 0.487550
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.407874 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9A = -0.702723
|
||
1B -> 8B = -0.487550
|
||
1B -> 9B = -0.510986
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.775923 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.705765
|
||
1B -> 7B = 0.705765
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.686293 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.687422
|
||
1A -> 9A = 0.165126
|
||
1B -> 8B = 0.322014
|
||
1B -> 9B = -0.629383
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.686293 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.165126
|
||
1A -> 9A = -0.687422
|
||
1B -> 8B = 0.629383
|
||
1B -> 9B = 0.322014
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 30.994181 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.702272
|
||
1B -> 10B = 0.702272
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 32.117887 eV f = 0.0010 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.705156
|
||
1B -> 10B = 0.705156
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.379989 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.702639
|
||
1B -> 11B = 0.702639
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.883583 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.705916
|
||
1B -> 11B = 0.705916
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.626997
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0632819483
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.539 seconds
|
||
|
||
Total CPU time for QuAcK = 86.234 seconds
|
||
|