2632 lines
188 KiB
Plaintext
2632 lines
188 KiB
Plaintext
210 significant shell pairs computed in 0.000102 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.725767 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 2.6456165756
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------------------
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Nuclear repulsion energy = 0.3779837219
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.140 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9872927484 | -0.5768649731 | 1.000000 |
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| 2 | -1.0235571903 | -0.5180842432 | 0.016768 |
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| 3 | -1.0256289760 | -0.5067557651 | 0.008432 |
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| 4 | -1.0261527502 | -0.5059854095 | 0.007739 |
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| 5 | -1.0266449924 | -0.5078502851 | 0.007943 |
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| 6 | -1.0271803087 | -0.5106101175 | 0.008319 |
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| 7 | -1.0277520636 | -0.5138532888 | 0.008545 |
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| 8 | -1.0283442178 | -0.5174475032 | 0.008623 |
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| 9 | -1.0289368455 | -0.5213063575 | 0.008544 |
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| 10 | -1.0295086459 | -0.5253383166 | 0.008306 |
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| 11 | -1.0300397596 | -0.5294406043 | 0.007919 |
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| 12 | -1.0305144301 | -0.5335058847 | 0.007406 |
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| 13 | -1.0309228166 | -0.5374323751 | 0.006796 |
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| 14 | -1.0312615385 | -0.5411332606 | 0.006126 |
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| 15 | -1.0315329737 | -0.5445431422 | 0.005432 |
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| 16 | -1.0317437162 | -0.5476206355 | 0.004744 |
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| 17 | -1.0319027421 | -0.5503474135 | 0.004089 |
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| 18 | -1.0320197579 | -0.5527247246 | 0.003483 |
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| 19 | -1.0321039942 | -0.5547686457 | 0.002938 |
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| 20 | -1.0321635028 | -0.5565051590 | 0.002456 |
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| 21 | -1.0322048762 | -0.5579657786 | 0.002039 |
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| 22 | -1.0322332577 | -0.5591840844 | 0.001683 |
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| 23 | -1.0322525102 | -0.5601932347 | 0.001382 |
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| 24 | -1.0322654498 | -0.5610243581 | 0.001130 |
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| 25 | -1.0322740804 | -0.5617056484 | 0.000921 |
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| 26 | -1.0322798012 | -0.5622619745 | 0.000749 |
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| 27 | -1.0322835738 | -0.5627148376 | 0.000607 |
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| 28 | -1.0322860514 | -0.5630825429 | 0.000491 |
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| 29 | -1.0322876731 | -0.5633804889 | 0.000397 |
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| 30 | -1.0322887317 | -0.5636215077 | 0.000321 |
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| 31 | -1.0322894211 | -0.5638162134 | 0.000259 |
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| 32 | -1.0322898694 | -0.5639733344 | 0.000208 |
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| 33 | -1.0322901604 | -0.5641000146 | 0.000168 |
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| 34 | -1.0322903491 | -0.5642020794 | 0.000135 |
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| 35 | -1.0322904713 | -0.5642842651 | 0.000109 |
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| 36 | -1.0322905505 | -0.5643504133 | 0.000087 |
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| 37 | -1.0322906017 | -0.5644036338 | 0.000070 |
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| 38 | -1.0322906348 | -0.5644464405 | 0.000057 |
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| 39 | -1.0322906562 | -0.5644808628 | 0.000045 |
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| 40 | -1.0322906700 | -0.5645085377 | 0.000037 |
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| 41 | -1.0322906789 | -0.5645307844 | 0.000029 |
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| 42 | -1.0322906847 | -0.5645486653 | 0.000024 |
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| 43 | -1.0322906884 | -0.5645630357 | 0.000019 |
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| 44 | -1.0322906908 | -0.5645745840 | 0.000015 |
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| 45 | -1.0322906924 | -0.5645838638 | 0.000012 |
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| 46 | -1.0322906934 | -0.5645913203 | 0.000010 |
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| 47 | -1.0322906940 | -0.5645973114 | 0.000008 |
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| 48 | -1.0322906945 | -0.5646021251 | 0.000006 |
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| 49 | -1.0322906947 | -0.5646059926 | 0.000005 |
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| 50 | -1.0322906949 | -0.5646090998 | 0.000004 |
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| 51 | -1.0322906950 | -0.5646115962 | 0.000003 |
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| 52 | -1.0322906951 | -0.5646136017 | 0.000003 |
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| 53 | -1.0322906951 | -0.5646152130 | 0.000002 |
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| 54 | -1.0322906952 | -0.5646165074 | 0.000002 |
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| 55 | -1.0322906952 | -0.5646175473 | 0.000001 |
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| 56 | -1.0322906952 | -0.5646183828 | 0.000001 |
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| 57 | -1.0322906952 | -0.5646190539 | 0.000001 |
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| 58 | -1.0322906952 | -0.5646195931 | 0.000001 |
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| 59 | -1.0322906952 | -0.5646200263 | 0.000001 |
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| 60 | -1.0322906952 | -0.5646203743 | 0.000000 |
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| 61 | -1.0322906952 | -0.5646206538 | 0.000000 |
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| 62 | -1.0322906952 | -0.5646208784 | 0.000000 |
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| 63 | -1.0322906952 | -0.5646210588 | 0.000000 |
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| 64 | -1.0322906952 | -0.5646212038 | 0.000000 |
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| 65 | -1.0322906952 | -0.5646213202 | 0.000000 |
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| 66 | -1.0322906952 | -0.5646214137 | 0.000000 |
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| 67 | -1.0322906952 | -0.5646214889 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.8386813320 au
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One-electron a energy: -0.9193406660 au
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One-electron b energy: -0.9193406660 au
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Kinetic energy: 0.8795474728 au
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Kinetic a energy: 0.4397737364 au
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Kinetic b energy: 0.4397737364 au
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Potential energy: -2.7182288048 au
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Potential a energy: -1.3591144024 au
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Potential b energy: -1.3591144024 au
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-------------------------------------------------
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Two-electron energy: 0.4284069149 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.4284069149 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.9930284038 au
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Hartree aa energy: 0.2823107444 au
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Hartree ab energy: 0.4284069149 au
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Hartree bb energy: 0.2823107444 au
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Exchange energy: -0.5646214889 au
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Exchange a energy: -0.2823107444 au
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Exchange b energy: -0.2823107444 au
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-------------------------------------------------
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Electronic energy: -1.4102744171 au
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Nuclear repulsion: 0.3779837219 au
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UHF energy: -1.0322906952 au
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-------------------------------------------------
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UHF HOMO a energy: -13.358987 eV
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UHF LUMO a energy: 1.924619 eV
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UHF HOMOa-LUMOa gap: 15.283606 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.358987 eV
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UHF LUMO b energy: 1.924619 eV
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UHF HOMOb-LUMOb gap : 15.283606 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.647167
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<S**2> (exact) : 0.000000
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<S**2> : 0.428289
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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0.000000 0.000000 -0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.33482871 0.70523809 0.09713838 -0.14465488 0.00000000
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2 -0.02314591 0.03049890 0.13937650 0.32169871 0.00000000
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3 -0.06320966 -0.69581705 -1.19054602 -2.55610962 0.00000000
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4 -0.04356164 1.22531690 0.34861710 2.47467551 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.40352413
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.16113958
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7 0.00460504 0.03003454 -0.08284037 0.09603349 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 1.46207208
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.58385030
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10 -0.00372588 -0.11882011 0.30239914 -0.35156509 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.73950892
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.29530863
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13 0.02092782 0.03671013 -0.12352406 0.18095983 0.00000000
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14 0.00081049 0.00731918 0.01226942 0.01935507 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00264310
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17 0.00081049 0.00731918 0.01226942 0.01935507 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00105547
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19 0.00152124 0.00734494 0.00966353 0.01891779 0.00000000
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20 0.00044316 0.07173762 0.13580754 0.27057843 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.01337029
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23 0.00044316 0.07173762 0.13580754 0.27057843 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00533917
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25 0.00463173 0.06742543 0.13920615 0.25737389 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 -0.58807092
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.10502131
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28 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26299331
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.26620832
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.23483479
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33 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.10630516
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35 0.00481786 0.04554158 -0.12508987 0.13681448 0.00000000
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36 0.90579225 -0.37432358 0.09541241 0.15792806 0.00000000
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37 -0.01299102 -0.02306865 0.23451874 -0.13806983 0.00000000
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38 -0.02042099 0.21708090 -2.25733458 1.33267357 0.00000000
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39 -0.00205142 -0.83332489 1.87438291 -1.84981750 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47938685
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.19143390
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42 -0.00297192 0.01809179 0.01956082 0.16162609 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 1.72704979
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.68966404
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|
45 0.00560301 -0.08656681 -0.06530219 -0.58159180 0.00000000
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.94622433
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|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37785645
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|
48 -0.01505450 -0.01539595 0.03353787 0.30901869 0.00000000
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|
49 0.00082867 -0.00199310 0.02068039 -0.00849557 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00239057
|
|
52 0.00082867 -0.00199310 0.02068039 -0.00849557 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00095463
|
|
54 0.00109389 -0.00198014 0.01866646 -0.01025048 0.00000000
|
|
55 0.00032983 -0.02576234 0.24333165 -0.12840003 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01192399
|
|
58 0.00032983 -0.02576234 0.24333165 -0.12840003 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00476161
|
|
60 0.00336323 -0.01878200 0.23828407 -0.11739253 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.69676817
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.12443313
|
|
63 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.31160420
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.31480995
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.27824094
|
|
68 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.12571329
|
|
70 -0.00403516 0.03026091 0.03223407 0.23485771 0.00000000
|
|
6 7 8 9 10
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|
1 0.00000000 -0.09579405 0.00000000 0.00000000 -0.38242873
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|
2 0.00000000 -0.10904415 0.00000000 0.00000000 0.22987760
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|
3 0.00000000 1.21529396 0.00000000 0.00000000 -1.56811605
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|
4 0.00000000 -0.40882035 0.00000000 0.00000000 -0.98090515
|
|
5 -0.16113958 0.00000000 0.66594896 -0.08929569 0.00000000
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|
6 0.40352413 0.00000000 0.08929569 0.66594896 0.00000000
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|
7 0.00000000 -0.54053390 0.00000000 0.00000000 -0.79760227
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|
8 0.58385030 0.00000000 -2.43160366 0.32604861 0.00000000
|
|
9 -1.46207208 0.00000000 -0.32604861 -2.43160366 0.00000000
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|
10 0.00000000 1.96283059 0.00000000 0.00000000 2.97463279
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|
11 -0.29530863 0.00000000 1.45952086 -0.19570407 0.00000000
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|
12 0.73950892 0.00000000 0.19570407 1.45952086 0.00000000
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13 0.00000000 -1.01288918 0.00000000 0.00000000 -2.89984835
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|
14 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
16 -0.00105547 0.00000000 -0.00133264 0.00017869 0.00000000
|
|
17 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
|
|
18 0.00264310 0.00000000 -0.00017869 -0.00133264 0.00000000
|
|
19 0.00000000 -0.01779320 0.00000000 0.00000000 0.02124603
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|
20 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00533917 0.00000000 0.00637062 -0.00085422 0.00000000
|
|
23 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
|
|
24 -0.01337029 0.00000000 0.00085422 0.00637062 0.00000000
|
|
25 0.00000000 -0.09735525 0.00000000 0.00000000 -0.05413213
|
|
26 -0.23483479 0.00000000 0.96607025 -0.12953832 0.00000000
|
|
27 0.26299331 0.00000000 0.05793130 0.43203975 0.00000000
|
|
28 0.00000000 -0.34488592 0.00000000 0.00000000 -0.50947948
|
|
29 -0.10502131 0.00000000 0.43203975 -0.05793130 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.10630516 0.00000000 0.43254804 -0.05799945 0.00000000
|
|
32 0.58807092 0.00000000 0.12953832 0.96607025 0.00000000
|
|
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21 22 23 24 25
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26 27 28 29 30
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.36599478 0.31810712 0.02742189 -3.50810240 -3.64828279
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.43569350 0.84932336 -0.17416715 -3.45872658 -3.62146783
|
|
20 -0.39791689 -0.52766126 0.03282596 -3.25450158 -3.50876052
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.39791689 -0.52766126 0.03282596 -3.25450158 -3.50876052
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -1.78839936 -1.11373599 1.64850600 -3.25550244 -3.84681073
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 1.61973892 1.08906391 0.28853908 0.12263302 0.50719032
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 1.61973892 1.08906391 0.28853908 0.12263302 0.50719032
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 2.70212717 1.81959946 2.15425093 0.03887400 1.14299762
|
|
36 10.15211223 -7.35422768 -2.42591353 -54.59158263 56.50414430
|
|
37 -1.91134978 1.81681803 0.72240676 26.50303593 -27.09773221
|
|
38 -6.67455408 4.59867128 1.03364245 31.96926520 -34.02148540
|
|
39 -2.67924891 2.01604497 0.40887811 15.46367403 -15.64849189
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 2.07777005 -0.16520148 -0.43069398 -0.09967798 0.67728022
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -8.26747525 1.01541053 -1.29740187 0.18157282 -2.67529378
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.14217784 -0.07785311 1.08781680 0.04752405 0.39166763
|
|
49 -0.44985668 0.15186449 -0.02998785 -3.53134850 3.62590455
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.44985668 0.15186449 -0.02998785 -3.53134850 3.62590455
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.73850966 0.61207870 0.17015783 -3.48182534 3.59944666
|
|
55 0.56256022 -0.33456986 -0.02920638 -3.27697735 3.48808038
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.56256022 -0.33456986 -0.02920638 -3.27697735 3.48808038
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 2.09066041 -0.36628217 -1.64443633 -3.27983919 3.82606944
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 1.94775830 -0.41193810 0.25357994 -0.12582732 0.50647536
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 1.94775830 -0.41193810 0.25357994 -0.12582732 0.50647536
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 3.25186230 -0.68432762 2.07899943 -0.04640816 1.14287815
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.90579225 0.37432358 -0.09541241 -0.15792806 0.00000000
|
|
2 0.01299102 0.02306865 -0.23451874 0.13806983 0.00000000
|
|
3 0.02042099 -0.21708090 2.25733458 -1.33267357 0.00000000
|
|
4 0.00205142 0.83332489 -1.87438291 1.84981750 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.50505605
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.10666340
|
|
7 -0.00297192 0.01809179 0.01956082 0.16162609 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.81952621
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.38426795
|
|
10 0.00560301 -0.08656681 -0.06530219 -0.58159180 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.99689075
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.21053457
|
|
13 -0.01505450 -0.01539595 0.03353787 0.30901869 0.00000000
|
|
14 -0.00082867 0.00199310 -0.02068039 0.00849557 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00251857
|
|
17 -0.00082867 0.00199310 -0.02068039 0.00849557 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00053190
|
|
19 -0.00109389 0.00198014 -0.01866646 0.01025048 0.00000000
|
|
20 -0.00032983 0.02576234 -0.24333165 0.12840003 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01256247
|
|
23 -0.00032983 0.02576234 -0.24333165 0.12840003 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00265308
|
|
25 -0.00336323 0.01878200 -0.23828407 0.11739253 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.73407724
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.06933182
|
|
28 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.32828932
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.33166673
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.15503066
|
|
33 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.07004510
|
|
35 -0.00403516 0.03026091 0.03223407 0.23485771 0.00000000
|
|
36 -0.33482871 -0.70523809 -0.09713838 0.14465488 0.00000000
|
|
37 0.02314591 -0.03049890 -0.13937650 -0.32169871 0.00000000
|
|
38 0.06320966 0.69581705 1.19054602 2.55610962 0.00000000
|
|
39 0.04356164 -1.22531690 -0.34861710 -2.47467551 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.42513119
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.08978397
|
|
42 0.00460504 0.03003454 -0.08284037 0.09603349 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.54036003
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.32531050
|
|
45 -0.00372588 -0.11882011 0.30239914 -0.35156509 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.77910658
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.16454046
|
|
48 0.02092782 0.03671013 -0.12352406 0.18095983 0.00000000
|
|
49 -0.00081049 -0.00731918 -0.01226942 -0.01935507 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00278463
|
|
52 -0.00081049 -0.00731918 -0.01226942 -0.01935507 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00058809
|
|
54 -0.00152124 -0.00734494 -0.00966353 -0.01891779 0.00000000
|
|
55 -0.00044316 -0.07173762 -0.13580754 -0.27057843 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01408621
|
|
58 -0.00044316 -0.07173762 -0.13580754 -0.27057843 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00297488
|
|
60 -0.00463173 -0.06742543 -0.13920615 -0.25737389 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.61955971
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.05851592
|
|
63 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.27707552
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.28046269
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.13084557
|
|
68 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.05923125
|
|
70 0.00481786 0.04554158 -0.12508987 0.13681448 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.15966800 0.00000000 0.00000000 0.60262762
|
|
2 0.00000000 -0.07190503 0.00000000 0.00000000 -0.10112949
|
|
3 0.00000000 0.95497196 0.00000000 0.00000000 1.01685989
|
|
4 0.00000000 -0.36359447 0.00000000 0.00000000 1.03590958
|
|
5 0.10666340 0.00000000 0.55170622 0.00648524 0.00000000
|
|
6 -0.50505605 0.00000000 -0.00648524 0.55170622 0.00000000
|
|
7 0.00000000 -0.56188478 0.00000000 0.00000000 0.71584919
|
|
8 -0.38426795 0.00000000 -2.00613309 -0.02358185 0.00000000
|
|
9 1.81952621 0.00000000 0.02358185 -2.00613309 0.00000000
|
|
10 0.00000000 2.03229483 0.00000000 0.00000000 -2.66564160
|
|
11 0.21053457 0.00000000 1.28153251 0.01506426 0.00000000
|
|
12 -0.99689075 0.00000000 -0.01506426 1.28153251 0.00000000
|
|
13 0.00000000 -1.16323654 0.00000000 0.00000000 2.78406916
|
|
14 0.00000000 -0.00524759 0.00000000 0.00000000 0.01649366
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00053190 0.00000000 -0.00139677 -0.00001642 0.00000000
|
|
17 0.00000000 -0.00524759 0.00000000 0.00000000 0.01649366
|
|
18 -0.00251857 0.00000000 0.00001642 -0.00139677 0.00000000
|
|
19 0.00000000 -0.01561836 0.00000000 0.00000000 -0.01762856
|
|
20 0.00000000 -0.08683647 0.00000000 0.00000000 -0.02093153
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00265308 0.00000000 0.00470712 0.00005533 0.00000000
|
|
23 0.00000000 -0.08683647 0.00000000 0.00000000 -0.02093153
|
|
24 0.01256247 0.00000000 -0.00005533 0.00470712 0.00000000
|
|
25 0.00000000 -0.08154607 0.00000000 0.00000000 0.13210153
|
|
26 0.15503066 0.00000000 0.79838233 0.00938489 0.00000000
|
|
27 -0.32828932 0.00000000 -0.00419705 0.35704743 0.00000000
|
|
28 0.00000000 -0.35800242 0.00000000 0.00000000 0.45804797
|
|
29 0.06933182 0.00000000 0.35704743 0.00419705 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.07004510 0.00000000 0.35674024 0.00419344 0.00000000
|
|
32 -0.73407724 0.00000000 -0.00938489 0.79838233 0.00000000
|
|
33 0.00000000 -0.35800242 0.00000000 0.00000000 0.45804797
|
|
34 -0.33166673 0.00000000 -0.00419344 0.35674024 0.00000000
|
|
35 0.00000000 -0.82612996 0.00000000 0.00000000 1.02440214
|
|
36 0.00000000 -0.09579405 0.00000000 0.00000000 -0.38242873
|
|
37 0.00000000 -0.10904415 0.00000000 0.00000000 0.22987760
|
|
38 0.00000000 1.21529396 0.00000000 0.00000000 -1.56811605
|
|
39 0.00000000 -0.40882035 0.00000000 0.00000000 -0.98090515
|
|
40 0.08978397 0.00000000 -0.67186261 -0.00789766 0.00000000
|
|
41 -0.42513119 0.00000000 0.00789766 -0.67186261 0.00000000
|
|
42 0.00000000 0.54053390 0.00000000 0.00000000 0.79760227
|
|
43 -0.32531050 0.00000000 2.45319638 0.02883702 0.00000000
|
|
44 1.54036003 0.00000000 -0.02883702 2.45319638 0.00000000
|
|
45 0.00000000 -1.96283059 0.00000000 0.00000000 -2.97463279
|
|
46 0.16454046 0.00000000 -1.47248146 -0.01730884 0.00000000
|
|
47 -0.77910658 0.00000000 0.01730884 -1.47248146 0.00000000
|
|
48 0.00000000 1.01288918 0.00000000 0.00000000 2.89984835
|
|
49 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00058809 0.00000000 -0.00134447 -0.00001580 0.00000000
|
|
52 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
|
|
53 0.00278463 0.00000000 0.00001580 -0.00134447 0.00000000
|
|
54 0.00000000 -0.01779320 0.00000000 0.00000000 0.02124603
|
|
55 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00297488 0.00000000 0.00642719 0.00007555 0.00000000
|
|
58 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
|
|
59 -0.01408621 0.00000000 -0.00007555 0.00642719 0.00000000
|
|
60 0.00000000 -0.09735525 0.00000000 0.00000000 -0.05413213
|
|
61 0.13084557 0.00000000 -0.97464899 -0.01145688 0.00000000
|
|
62 -0.27707552 0.00000000 0.00512367 -0.43587628 0.00000000
|
|
63 0.00000000 0.34488592 0.00000000 0.00000000 0.50947948
|
|
64 0.05851592 0.00000000 -0.43587628 -0.00512367 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.05923125 0.00000000 -0.43638908 -0.00512970 0.00000000
|
|
67 -0.61955971 0.00000000 0.01145688 -0.97464899 0.00000000
|
|
68 0.00000000 0.34488592 0.00000000 0.00000000 0.50947948
|
|
69 -0.28046269 0.00000000 0.00512970 -0.43638908 0.00000000
|
|
70 0.00000000 0.79685434 0.00000000 0.00000000 1.14686618
|
|
11 12 13 14 15
|
|
1 -2.50321103 1.13140498 0.38512658 0.00000000 0.00000000
|
|
2 -1.35023913 0.85193476 0.08878308 0.00000000 0.00000000
|
|
3 6.60159168 -4.48253824 -0.75467703 0.00000000 0.00000000
|
|
4 -0.54279955 0.60549348 0.07705278 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -1.53646809 0.14255775
|
|
6 0.00000000 0.00000000 0.00000000 -0.14255775 -1.53646809
|
|
7 0.26635356 0.01788879 1.48210283 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 5.83172217 -0.54108329
|
|
9 0.00000000 0.00000000 0.00000000 0.54108329 5.83172217
|
|
10 -1.02687744 -0.06424146 -5.67927085 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -1.10967747 0.10295894
|
|
12 0.00000000 0.00000000 0.00000000 -0.10295894 -1.10967747
|
|
13 0.75777427 -1.07168197 1.27936112 0.00000000 0.00000000
|
|
14 -0.05162703 0.01285318 -0.00056078 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.03273920 0.00303763
|
|
17 -0.05162703 0.01285318 -0.00056078 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.00303763 -0.03273920
|
|
19 -0.05571421 0.03760142 0.02798330 0.00000000 0.00000000
|
|
20 -0.92969556 0.53215182 0.09806847 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.25486195 -0.02364680
|
|
23 -0.92969556 0.53215182 0.09806847 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.02364680 0.25486195
|
|
25 -0.89788460 0.35097439 0.04643804 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -2.26780767 0.21041346
|
|
27 0.00000000 0.00000000 0.00000000 -0.09409976 -1.01419442
|
|
28 0.16005513 0.01355201 0.95991570 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 -1.01419442 0.09409976
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 -1.02581901 0.09517832
|
|
32 0.00000000 0.00000000 0.00000000 -0.21041346 -2.26780767
|
|
33 0.16005513 0.01355201 0.95991570 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.09517832 -1.02581901
|
|
35 0.40298493 0.03884279 2.22596588 0.00000000 0.00000000
|
|
36 -1.26206428 -2.54712927 0.44988140 0.00000000 0.00000000
|
|
37 -0.44704821 -1.50544482 0.13599837 0.00000000 0.00000000
|
|
38 1.91802773 7.58978556 -0.97902032 0.00000000 0.00000000
|
|
39 -0.06522801 -0.78478125 0.03130164 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 -1.26590615 0.11745427
|
|
41 0.00000000 0.00000000 0.00000000 -0.11745427 -1.26590615
|
|
42 -0.10754794 -0.16243898 -1.40274728 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 4.78397327 -0.44387026
|
|
44 0.00000000 0.00000000 0.00000000 0.44387026 4.78397327
|
|
45 0.41938282 0.63408965 5.34906292 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -0.85391068 0.07922819
|
|
47 0.00000000 0.00000000 0.00000000 -0.07922819 -0.85391068
|
|
48 0.46517375 -1.22152741 -1.09809470 0.00000000 0.00000000
|
|
49 -0.03307888 -0.04542504 -0.00093310 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.03314879 -0.00307564
|
|
52 -0.03307888 -0.04542504 -0.00093310 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00307564 0.03314879
|
|
54 -0.01612539 -0.06505701 0.03188069 0.00000000 0.00000000
|
|
55 -0.36168060 -1.02580722 0.12884297 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.25549931 0.02370593
|
|
58 -0.36168060 -1.02580722 0.12884297 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.02370593 -0.25549931
|
|
60 -0.47024154 -0.87234627 0.05308421 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -1.86903726 0.17341444
|
|
62 0.00000000 0.00000000 0.00000000 -0.07755330 -0.83585887
|
|
63 -0.06194023 -0.09579557 -0.90805985 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -0.83585887 0.07755330
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 -0.84703954 0.07859067
|
|
67 0.00000000 0.00000000 0.00000000 -0.17341444 -1.86903726
|
|
68 -0.06194023 -0.09579557 -0.90805985 0.00000000 0.00000000
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31 32 33 34 35
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67 0.00000000 0.00000000 0.00000000 0.07773513 0.00475261
|
|
68 0.04151589 0.00027490 0.06331576 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.03999165 0.00244503
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 0.89316390 0.00000000 0.00000000 -3.83266542 3.96601452
|
|
2 -0.33729458 0.00000000 0.00000000 0.62776198 -0.93801776
|
|
3 0.59572102 0.00000000 0.00000000 2.89656241 -4.07606540
|
|
4 -0.12851274 0.00000000 0.00000000 1.00430979 -0.90897610
|
|
5 0.00000000 -0.12000738 0.15383573 0.00000000 0.00000000
|
|
6 0.00000000 0.15383573 0.12000738 0.00000000 0.00000000
|
|
7 1.30128644 0.00000000 0.00000000 -0.22370859 2.93596786
|
|
8 0.00000000 0.44931986 -0.57597666 0.00000000 0.00000000
|
|
9 0.00000000 -0.57597666 -0.44931986 0.00000000 0.00000000
|
|
10 -5.18317684 0.00000000 0.00000000 0.35570230 -11.23798726
|
|
11 0.00000000 0.12896159 -0.16531401 0.00000000 0.00000000
|
|
12 0.00000000 -0.16531401 -0.12896159 0.00000000 0.00000000
|
|
13 1.03290586 0.00000000 0.00000000 0.24628960 -0.74161825
|
|
14 0.29078586 0.00000000 0.00000000 0.58417136 -0.37316050
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.52366928 0.67128411 0.00000000 0.00000000
|
|
17 0.29078586 0.00000000 0.00000000 0.58417136 -0.37316050
|
|
18 0.00000000 0.67128411 0.52366928 0.00000000 0.00000000
|
|
19 -0.84963737 0.00000000 0.00000000 -0.75643922 0.48529325
|
|
20 -0.32869731 0.00000000 0.00000000 -0.66008699 0.67480733
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.48537061 -0.62218959 0.00000000 0.00000000
|
|
23 -0.32869731 0.00000000 0.00000000 -0.66008699 0.67480733
|
|
24 0.00000000 -0.62218959 -0.48537061 0.00000000 0.00000000
|
|
25 -0.07569746 0.00000000 0.00000000 0.38271371 -2.33578387
|
|
26 0.00000000 -0.36503769 0.46793656 0.00000000 0.00000000
|
|
27 0.00000000 0.20926759 0.16324982 0.00000000 0.00000000
|
|
28 1.29846204 0.00000000 0.00000000 -0.27609044 2.71839827
|
|
29 0.00000000 -0.16324982 0.20926759 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.15269267 -0.19573453 0.00000000 0.00000000
|
|
32 0.00000000 0.46793656 0.36503769 0.00000000 0.00000000
|
|
33 1.29846204 0.00000000 0.00000000 -0.27609044 2.71839827
|
|
34 0.00000000 -0.19573453 -0.15269267 0.00000000 0.00000000
|
|
35 1.93752287 0.00000000 0.00000000 0.03475470 3.99293973
|
|
36 -0.92601562 0.00000000 0.00000000 -3.19462984 -4.18904928
|
|
37 0.33616718 0.00000000 0.00000000 0.48250877 0.96097416
|
|
38 -0.56455495 0.00000000 0.00000000 2.32693229 4.24961892
|
|
39 0.13711753 0.00000000 0.00000000 0.85634166 0.96922203
|
|
40 0.00000000 0.11767037 -0.15083995 0.00000000 0.00000000
|
|
41 0.00000000 -0.15083995 -0.11767037 0.00000000 0.00000000
|
|
42 1.29872106 0.00000000 0.00000000 -0.13582795 2.90500415
|
|
43 0.00000000 -0.43385065 0.55614690 0.00000000 0.00000000
|
|
44 0.00000000 0.55614690 0.43385065 0.00000000 0.00000000
|
|
45 -5.13445783 0.00000000 0.00000000 1.01013480 -10.98170319
|
|
46 0.00000000 -0.12910686 0.16550023 0.00000000 0.00000000
|
|
47 0.00000000 0.16550023 0.12910686 0.00000000 0.00000000
|
|
48 1.02170853 0.00000000 0.00000000 -0.18048118 -0.78390704
|
|
49 -0.27572228 0.00000000 0.00000000 0.53949719 0.43360520
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.56416274 0.72319210 0.00000000 0.00000000
|
|
52 -0.27572228 0.00000000 0.00000000 0.53949719 0.43360520
|
|
53 0.00000000 0.72319210 0.56416274 0.00000000 0.00000000
|
|
54 0.82024181 0.00000000 0.00000000 -0.72861187 -0.58266266
|
|
55 0.31300813 0.00000000 0.00000000 -0.57624854 -0.73300068
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.50291491 -0.64467938 0.00000000 0.00000000
|
|
58 0.31300813 0.00000000 0.00000000 -0.57624854 -0.73300068
|
|
59 0.00000000 -0.64467938 -0.50291491 0.00000000 0.00000000
|
|
60 0.09208977 0.00000000 0.00000000 0.12519879 2.38091080
|
|
61 0.00000000 0.35828479 -0.45928012 0.00000000 0.00000000
|
|
62 0.00000000 -0.20539631 -0.16022983 0.00000000 0.00000000
|
|
63 1.29518448 0.00000000 0.00000000 -0.05842610 2.67566961
|
|
64 0.00000000 0.16022983 -0.20539631 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.15809046 0.20265388 0.00000000 0.00000000
|
|
67 0.00000000 -0.45928012 -0.35828479 0.00000000 0.00000000
|
|
68 1.29518448 0.00000000 0.00000000 -0.05842610 2.67566961
|
|
69 0.00000000 0.20265388 0.15809046 0.00000000 0.00000000
|
|
70 1.90380105 0.00000000 0.00000000 -0.51192278 3.84143932
|
|
61 62 63 64 65
|
|
1 3.12382471 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 -0.64911629 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 -2.19940178 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 -0.79719841 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 1.09428566 0.13066320 0.89818099 -0.25847748
|
|
6 0.00000000 0.13066320 -1.09428566 -0.25847748 -0.89818099
|
|
7 1.00333635 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 -7.27637275 -0.86883540 -5.52780442 1.59078515
|
|
9 0.00000000 -0.86883540 7.27637275 1.59078515 5.52780442
|
|
10 -6.25638018 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.52233251 0.06236912 0.48633321 -0.13995641
|
|
12 0.00000000 0.06236912 -0.52233251 -0.13995641 -0.48633321
|
|
13 0.50653591 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.10755850 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.02180256 0.00260333 -0.03860183 0.01110879
|
|
17 -0.10755850 0.00000000 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00260333 -0.02180256 0.01110879 0.03860183
|
|
19 -0.09650235 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.23804417 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00328155 0.00039183 0.00296212 -0.00085243
|
|
23 0.23804417 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00039183 -0.00328155 -0.00085243 -0.00296212
|
|
25 0.27294289 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 4.09810146 0.48933387 3.04275634 -0.87564089
|
|
27 0.00000000 0.21883676 -1.83272669 -0.39159851 -1.36076200
|
|
28 1.65460185 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 1.83272669 0.21883676 1.36076200 -0.39159851
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 1.82159527 0.21750761 1.34712113 -0.38767296
|
|
32 0.00000000 0.48933387 -4.09810146 -0.87564089 -3.04275634
|
|
33 1.65460185 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.21750761 -1.82159527 -0.38767296 -1.34712113
|
|
35 3.44578807 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 3.10621427 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.64693168 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -2.24026693 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -0.79490711 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.72637248 0.08673252 -1.18338152 0.34055216
|
|
41 0.00000000 0.08673252 -0.72637248 0.34055216 1.18338152
|
|
42 -1.14174724 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 -5.00841381 -0.59802973 7.48350217 -2.15359358
|
|
44 0.00000000 -0.59802973 5.00841381 -2.15359358 -7.48350217
|
|
45 6.72560391 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.32829104 0.03919960 -0.62135535 0.17881292
|
|
47 0.00000000 0.03919960 -0.32829104 0.17881292 0.62135535
|
|
48 -0.45885957 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.11515974 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.03522368 -0.00420588 -0.03056162 0.00879499
|
|
52 -0.11515974 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 -0.00420588 0.03522368 0.00879499 0.03056162
|
|
54 -0.07342850 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.25174970 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00087658 -0.00010467 0.00403543 -0.00116131
|
|
58 0.25174970 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 -0.00010467 0.00087658 -0.00116131 -0.00403543
|
|
60 0.12252373 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 2.84638034 0.33987209 -4.14966699 1.19418635
|
|
62 0.00000000 0.15199542 -1.27293999 0.53405637 1.85578749
|
|
63 -1.77046509 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 1.27293999 0.15199542 -1.85578749 0.53405637
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 1.26630145 0.15120274 -1.83936493 0.52933031
|
|
67 0.00000000 0.33987209 -2.84638034 1.19418635 4.14966699
|
|
68 -1.77046509 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.15120274 -1.26630145 0.52933031 1.83936493
|
|
70 -3.57106320 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 67 68 69 70
|
|
1 10.15211223 7.35422768 -2.42591353 -54.59158263 -56.50414429
|
|
2 -1.91134978 -1.81681803 0.72240676 26.50303593 27.09773220
|
|
3 -6.67455408 -4.59867128 1.03364245 31.96926520 34.02148540
|
|
4 -2.67924891 -2.01604497 0.40887811 15.46367403 15.64849189
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -2.07777005 -0.16520148 0.43069398 0.09967798 0.67728022
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 8.26747525 1.01541053 1.29740187 -0.18157282 -2.67529378
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.14217784 -0.07785311 -1.08781680 -0.04752405 0.39166763
|
|
14 -0.44985668 -0.15186449 -0.02998785 -3.53134850 -3.62590455
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.44985668 -0.15186449 -0.02998785 -3.53134850 -3.62590455
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.73850966 -0.61207870 0.17015783 -3.48182534 -3.59944666
|
|
20 0.56256022 0.33456986 -0.02920638 -3.27697735 -3.48808038
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.56256022 0.33456986 -0.02920638 -3.27697735 -3.48808038
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 2.09066041 0.36628217 -1.64443633 -3.27983919 -3.82606944
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -1.94775830 -0.41193810 -0.25357994 0.12582732 0.50647536
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 -1.94775830 -0.41193810 -0.25357994 0.12582732 0.50647536
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -3.25186230 -0.68432762 -2.07899943 0.04640816 1.14287815
|
|
36 -6.60548254 10.75375408 2.48665847 -54.23154761 56.85261283
|
|
37 1.07306741 -2.42199911 -0.73316819 26.32987611 -27.26638151
|
|
38 4.43346343 -6.84902990 -1.07538373 31.75198622 -34.22513561
|
|
39 1.71525131 -2.90725442 -0.42462171 15.36402302 -15.74726666
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -1.84354928 0.90816353 0.41276788 -0.09544489 0.67778077
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 7.17922250 -3.95162345 1.43192622 0.16454208 -2.67604501
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.09734060 0.12508518 -1.09785883 0.05016335 0.39130805
|
|
49 0.36599478 -0.31810712 0.02742189 -3.50810240 3.64828279
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.36599478 -0.31810712 0.02742189 -3.50810240 3.64828279
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.43569350 -0.84932336 -0.17416715 -3.45872658 3.62146783
|
|
55 -0.39791689 0.52766126 0.03282596 -3.25450158 3.50876053
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.39791689 0.52766126 0.03282596 -3.25450158 3.50876053
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -1.78839936 1.11373599 1.64850600 -3.25550244 3.84681073
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -1.61973892 1.08906391 -0.28853908 -0.12263302 0.50719032
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -1.61973892 1.08906391 -0.28853908 -0.12263302 0.50719032
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -2.70212717 1.81959946 -2.15425093 -0.03887400 1.14299762
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49093372
|
|
2 0.07072845
|
|
3 0.23976255
|
|
4 0.35471258
|
|
5 0.43279846
|
|
6 0.43279846
|
|
7 0.61627801
|
|
8 0.66662943
|
|
9 0.66662943
|
|
10 0.96255465
|
|
11 1.15397128
|
|
12 1.23837485
|
|
13 1.70963946
|
|
14 1.74091777
|
|
15 1.74091777
|
|
16 1.95245354
|
|
17 1.95245354
|
|
18 1.97650845
|
|
19 1.97650845
|
|
20 2.02121501
|
|
21 2.02121501
|
|
22 2.25699944
|
|
23 2.25699944
|
|
24 2.33631553
|
|
25 2.66763324
|
|
26 2.81107154
|
|
27 2.81107154
|
|
28 3.07310976
|
|
29 3.13138104
|
|
30 3.84897666
|
|
31 4.43170594
|
|
32 4.43170594
|
|
33 4.47896211
|
|
34 4.54772776
|
|
35 4.54772776
|
|
36 4.93804661
|
|
37 5.66669864
|
|
38 5.66669864
|
|
39 5.76490588
|
|
40 5.76490588
|
|
41 6.01860537
|
|
42 6.01860537
|
|
43 6.12259881
|
|
44 6.12259881
|
|
45 6.16028301
|
|
46 6.46844181
|
|
47 6.46844181
|
|
48 7.41304485
|
|
49 7.41304485
|
|
50 8.09204873
|
|
51 8.09204873
|
|
52 8.23786678
|
|
53 8.23786678
|
|
54 8.26404434
|
|
55 8.26404434
|
|
56 8.49291328
|
|
57 8.61410537
|
|
58 8.61410537
|
|
59 9.02227867
|
|
60 9.18760125
|
|
61 9.59619219
|
|
62 9.69003089
|
|
63 9.69003089
|
|
64 9.78072497
|
|
65 9.78072497
|
|
66 9.84519488
|
|
67 9.93834218
|
|
68 10.56571703
|
|
69 22.57280073
|
|
70 23.80117906
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49093372
|
|
2 0.07072845
|
|
3 0.23976255
|
|
4 0.35471258
|
|
5 0.43279846
|
|
6 0.43279846
|
|
7 0.61627801
|
|
8 0.66662943
|
|
9 0.66662943
|
|
10 0.96255465
|
|
11 1.15397128
|
|
12 1.23837485
|
|
13 1.70963946
|
|
14 1.74091777
|
|
15 1.74091777
|
|
16 1.95245354
|
|
17 1.95245354
|
|
18 1.97650845
|
|
19 1.97650845
|
|
20 2.02121501
|
|
21 2.02121501
|
|
22 2.25699944
|
|
23 2.25699944
|
|
24 2.33631553
|
|
25 2.66763324
|
|
26 2.81107154
|
|
27 2.81107154
|
|
28 3.07310976
|
|
29 3.13138104
|
|
30 3.84897666
|
|
31 4.43170594
|
|
32 4.43170594
|
|
33 4.47896211
|
|
34 4.54772776
|
|
35 4.54772776
|
|
36 4.93804661
|
|
37 5.66669864
|
|
38 5.66669864
|
|
39 5.76490588
|
|
40 5.76490588
|
|
41 6.01860537
|
|
42 6.01860537
|
|
43 6.12259881
|
|
44 6.12259881
|
|
45 6.16028301
|
|
46 6.46844181
|
|
47 6.46844181
|
|
48 7.41304485
|
|
49 7.41304485
|
|
50 8.09204873
|
|
51 8.09204873
|
|
52 8.23786678
|
|
53 8.23786678
|
|
54 8.26404434
|
|
55 8.26404434
|
|
56 8.49291328
|
|
57 8.61410537
|
|
58 8.61410537
|
|
59 9.02227867
|
|
60 9.18760125
|
|
61 9.59619219
|
|
62 9.69003089
|
|
63 9.69003089
|
|
64 9.78072497
|
|
65 9.78072497
|
|
66 9.84519488
|
|
67 9.93834218
|
|
68 10.56571703
|
|
69 22.57280073
|
|
70 23.80117906
|
|
|
|
Total CPU time for UHF = 5.381 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.070 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.207957 | 5.658810 |
|
|
| 2 | 0.335440 | 9.127786 |
|
|
| 3 | 0.437130 | 11.894918 |
|
|
| 4 | 0.487388 | 13.262496 |
|
|
| 5 | 0.527203 | 14.345913 |
|
|
| 6 | 0.527203 | 14.345913 |
|
|
| 7 | 0.568464 | 15.468691 |
|
|
| 8 | 0.615495 | 16.748466 |
|
|
| 9 | 0.621174 | 16.903011 |
|
|
| 10 | 0.621174 | 16.903011 |
|
|
| 11 | 0.742173 | 20.195548 |
|
|
| 12 | 0.799325 | 21.750748 |
|
|
| 13 | 0.820405 | 22.324346 |
|
|
| 14 | 0.820405 | 22.324346 |
|
|
| 15 | 0.855123 | 23.269092 |
|
|
| 16 | 0.855123 | 23.269092 |
|
|
| 17 | 1.121209 | 30.509646 |
|
|
| 18 | 1.150835 | 31.315804 |
|
|
| 19 | 1.239209 | 33.720583 |
|
|
| 20 | 1.279580 | 34.819136 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -1.665375 2.773475 0.620223
|
|
3 0.000000 -0.000000 -0.008187 0.000067 0.000020
|
|
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 0.335853 0.112798 0.046284
|
|
9 1.320648 0.321410 0.000000 1.847417 0.765045
|
|
10 0.321410 -1.320648 -0.000000 1.847417 0.765045
|
|
11 -0.000000 -0.000000 0.372500 0.138756 0.068654
|
|
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
13 0.055349 0.066390 0.000000 0.007471 0.004086
|
|
14 0.066390 -0.055349 -0.000000 0.007471 0.004086
|
|
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 -0.100165 0.010033 0.007698
|
|
19 -0.000000 0.000000 0.072669 0.005281 0.004363
|
|
20 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 5.658810 eV f = 0.0000 <S**2> = 1.1336
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.667307
|
|
1A -> 4A = 0.225211
|
|
1B -> 2B = -0.667307
|
|
1B -> 4B = 0.225211
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.127786 eV f = 0.6202 <S**2> = 0.0916
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.678754
|
|
1A -> 3A = -0.179435
|
|
1B -> 2B = -0.678754
|
|
1B -> 3B = 0.179435
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 11.894918 eV f = 0.0000 <S**2> = 1.6455
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.187368
|
|
1A -> 3A = 0.676183
|
|
1B -> 2B = -0.187368
|
|
1B -> 3B = -0.676183
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.262496 eV f = 0.0000 <S**2> = 0.7696
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.672814
|
|
1A -> 4A = -0.187449
|
|
1B -> 3B = 0.672814
|
|
1B -> 4B = -0.187449
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 14.345913 eV f = 0.0000 <S**2> = 1.7016
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.702099
|
|
1B -> 5B = -0.692244
|
|
1B -> 6B = -0.117261
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 14.345913 eV f = 0.0000 <S**2> = 1.7016
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.702099
|
|
1B -> 5B = 0.117261
|
|
1B -> 6B = -0.692244
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 15.468691 eV f = 0.0000 <S**2> = 1.2291
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.210514
|
|
1A -> 3A = 0.212309
|
|
1A -> 4A = 0.636859
|
|
1B -> 2B = 0.210514
|
|
1B -> 3B = 0.212309
|
|
1B -> 4B = 0.636859
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.748466 eV f = 0.0463 <S**2> = 0.3095
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.699531
|
|
1B -> 4B = -0.699531
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.903011 eV f = 0.7650 <S**2> = 0.3424
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.690269
|
|
1A -> 8A = -0.115736
|
|
1B -> 5B = 0.696882
|
|
1B -> 8B = -0.112751
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.903011 eV f = 0.7650 <S**2> = 0.3424
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.690269
|
|
1A -> 9A = 0.115736
|
|
1B -> 6B = -0.696882
|
|
1B -> 9B = 0.112751
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 20.195548 eV f = 0.0687 <S**2> = 1.6847
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.693104
|
|
1B -> 7B = 0.693104
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 21.750748 eV f = 0.0000 <S**2> = 0.2888
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.699869
|
|
1B -> 7B = 0.699869
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 22.324346 eV f = 0.0041 <S**2> = 1.6559
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.102817
|
|
1A -> 8A = -0.512848
|
|
1A -> 9A = -0.470685
|
|
1B -> 8B = -0.439430
|
|
1B -> 9B = -0.539869
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 22.324346 eV f = 0.0041 <S**2> = 1.6559
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.102817
|
|
1A -> 8A = -0.470685
|
|
1A -> 9A = 0.512848
|
|
1B -> 8B = -0.539869
|
|
1B -> 9B = 0.439430
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.269092 eV f = 0.0000 <S**2> = 0.2994
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.703104
|
|
1B -> 8B = 0.695455
|
|
1B -> 9B = 0.103449
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.269092 eV f = 0.0000 <S**2> = 0.2994
|
|
-------------------------------------------------------------
|
|
1A -> 9A = -0.703104
|
|
1B -> 8B = -0.103449
|
|
1B -> 9B = 0.695455
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 30.509646 eV f = 0.0000 <S**2> = 1.6927
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.692764
|
|
1B -> 10B = -0.692764
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 31.315804 eV f = 0.0077 <S**2> = 0.3436
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.693635
|
|
1A -> 11A = -0.109290
|
|
1B -> 10B = 0.693635
|
|
1B -> 11B = -0.109290
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.720583 eV f = 0.0044 <S**2> = 1.4768
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.105228
|
|
1A -> 11A = -0.692719
|
|
1B -> 10B = -0.105228
|
|
1B -> 11B = -0.692719
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 34.819136 eV f = 0.0000 <S**2> = 0.9215
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.656096
|
|
1A -> 12A = 0.244471
|
|
1B -> 11B = 0.656096
|
|
1B -> 12B = -0.244471
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.285504
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 21.599 seconds
|
|
|