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Main /
TelluriumTE:PVTZ-X2C cc-pVTZ recontracted for SFX2C-1e
4
0 1 2 3
7 6 4 1
28 21 14 1
5.537122D+08 8.517426D+07 1.792506D+07 4.812394D+06 1.554321D+06
5.754794D+05 2.349347D+05 1.025865D+05 4.682985D+04 2.198700D+04
1.050476D+04 5.076730D+03 2.476196D+03 1.219627D+03 6.080662D+02
3.078851D+02 1.588377D+02 8.368128D+01 4.503552D+01 2.469589D+01
1.371087D+01 7.621328D+00 4.170545D+00 2.077645D+00 1.042945D+00
3.663105D-01 1.785887D-01 8.249023D-02
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4.116851D+00 2.095689D+00 1.043346D+00 4.470946D-01 2.005060D-01
7.870060D-02
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3.487896D-01
1.0000000D+00
TE:APVTZ-X2C aug-cc-pVTZ recontracted for SFX2C-1e
4
0 1 2 3
8 7 5 2
29 22 15 2
5.537122D+08 8.517426D+07 1.792506D+07 4.812394D+06 1.554321D+06
5.754794D+05 2.349347D+05 1.025865D+05 4.682985D+04 2.198700D+04
1.050476D+04 5.076730D+03 2.476196D+03 1.219627D+03 6.080662D+02
3.078851D+02 1.588377D+02 8.368128D+01 4.503552D+01 2.469589D+01
1.371087D+01 7.621328D+00 4.170545D+00 2.077645D+00 1.042945D+00
3.663105D-01 1.785887D-01 8.249023D-02 3.810130D-02
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7.870060D-02 2.756654D-02
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0.0 0.0 0.0 0.0 1.0
3.487896D-01 1.411324D-01
1.0000000D+00 0.0000000D+00
0.0000000D+00 1.0000000D+00
TE:APWCVTZ-X2C aug-cc-pwCVTZ recontracted for SFX2C-1e
5
0 1 2 3 4
10 9 7 4 1
29 22 15 4 1
5.537122D+08 8.517426D+07 1.792506D+07 4.812394D+06 1.554321D+06
5.754794D+05 2.349347D+05 1.025865D+05 4.682985D+04 2.198700D+04
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-0.00005734 -0.08701811 0.0 0.0 1.0 0.0 0.0
0.00000209 -0.00653286 0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 1.0
3.487896D-01 3.790175D+00 1.150629D+00 1.411324D-01
1.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00
0.0000000D+00 1.0000000D+00 0.0000000D+00 0.0000000D+00
0.0000000D+00 0.0000000D+00 1.0000000D+00 0.0000000D+00
0.0000000D+00 0.0000000D+00 0.0000000D+00 1.0000000D+00
1.362028D+00
1.0000000D+00
TE:PWCVTZ-X2C cc-pwCVTZ recontracted for SFX2C-1e
5
0 1 2 3 4
9 8 6 3 1
28 21 14 3 1
5.537122D+08 8.517426D+07 1.792506D+07 4.812394D+06 1.554321D+06
5.754794D+05 2.349347D+05 1.025865D+05 4.682985D+04 2.198700D+04
1.050476D+04 5.076730D+03 2.476196D+03 1.219627D+03 6.080662D+02
3.078851D+02 1.588377D+02 8.368128D+01 4.503552D+01 2.469589D+01
1.371087D+01 7.621328D+00 4.170545D+00 2.077645D+00 1.042945D+00
3.663105D-01 1.785887D-01 8.249023D-02
0.00004728 0.00001649 -0.00000736 0.00000328 0.00000109 0.0 0.0 0.0 0.0 0.0
0.00011095 0.00003869 -0.00001726 0.00000770 0.00000256 0.0 0.0 0.0 0.0 0.0
0.00027457 0.00009577 -0.00004273 0.00001906 0.00000634 0.0 0.0 0.0 0.0 0.0
0.00055719 0.00019449 -0.00008677 0.00003870 0.00001288 0.0 0.0 0.0 0.0 0.0
0.00107107 0.00037434 -0.00016705 0.00007452 0.00002481 0.0 0.0 0.0 0.0 0.0
0.00194305 0.00068063 -0.00030379 0.00013552 0.00004511 0.0 0.0 0.0 0.0 0.0
0.00350904 0.00123328 -0.00055089 0.00024580 0.00008185 0.0 0.0 0.0 0.0 0.0
0.00635010 0.00224336 -0.00100231 0.00044720 0.00014884 0.0 0.0 0.0 0.0 0.0
0.01176751 0.00418833 -0.00187494 0.00083695 0.00027881 0.0 0.0 0.0 0.0 0.0
0.02227676 0.00802336 -0.00359370 0.00160422 0.00053376 0.0 0.0 0.0 0.0 0.0
0.04294530 0.01576494 -0.00709219 0.00316913 0.00105643 0.0 0.0 0.0 0.0 0.0
0.08244194 0.03129989 -0.01412542 0.00631551 0.00210095 0.0 0.0 0.0 0.0 0.0
0.15146851 0.06112225 -0.02790452 0.01250752 0.00417414 0.0 0.0 0.0 0.0 0.0
0.24613322 0.11129706 -0.05157896 0.02318995 0.00771696 0.0 0.0 0.0 0.0 0.0
0.30653214 0.16921259 -0.08138106 0.03688172 0.01235343 0.0 0.0 0.0 0.0 0.0
0.22834246 0.15961732 -0.08002186 0.03658687 0.01214907 0.0 0.0 0.0 0.0 0.0
0.06938913 -0.04855829 0.03172934 -0.01515833 -0.00489612 0.0 0.0 0.0 0.0 0.0
0.00478774 -0.41877794 0.31818737 -0.15945594 -0.05482271 0.0 0.0 0.0 0.0 0.0
0.00028275 -0.48672775 0.49722360 -0.26465953 -0.08997653 0.0 0.0 0.0 0.0 0.0
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-0.00008993 -0.02158714 -0.55967105 0.43033251 0.16633326 0.0 0.0 0.0 0.0 0.0
0.00002972 -0.00057990 -0.64437137 0.79164891 0.31289398 0.0 0.0 0.0 0.0 0.0
-0.00002248 -0.00020062 -0.16066423 -0.03185085 -0.02550059 0.0 0.0 0.0 0.0 0.0
0.00001587 0.00030106 -0.01131405 -0.86139027 -0.49744096 1.0 0.0 0.0 0.0 0.0
-0.00000495 -0.00004755 -0.00002405 -0.47460056 -0.43615695 0.0 1.0 0.0 0.0 0.0
0.00000208 0.00002717 -0.00036132 -0.02617877 0.43519109 0.0 0.0 1.0 0.0 0.0
-0.00000128 -0.00001804 0.00024524 0.00514776 0.64410595 0.0 0.0 0.0 0.0 0.0
0.00000033 0.00000425 -0.00005450 -0.00126288 0.23315684 0.0 0.0 0.0 1.0 0.0
3.678985D+06 5.669462D+05 1.207788D+05 3.296965D+04 1.084768D+04
4.099356D+03 1.714719D+03 7.724043D+02 3.673924D+02 1.820300D+02
9.308078D+01 4.879691D+01 2.607560D+01 1.410957D+01 7.660241D+00
4.116851D+00 2.095689D+00 1.043346D+00 4.470946D-01 2.005060D-01
7.870060D-02
0.00001150 0.00000537 0.00000231 0.00000064 0.0 0.0 0.0 0.0
0.00004399 0.00002057 0.00000886 0.00000246 0.0 0.0 0.0 0.0
0.00016398 0.00007678 0.00003307 0.00000919 0.0 0.0 0.0 0.0
0.00056252 0.00026384 0.00011366 0.00003154 0.0 0.0 0.0 0.0
0.00188376 0.00088694 0.00038251 0.00010631 0.0 0.0 0.0 0.0
0.00612205 0.00289573 0.00124933 0.00034664 0.0 0.0 0.0 0.0
0.01891809 0.00905008 0.00391575 0.00108935 0.0 0.0 0.0 0.0
0.05371477 0.02616563 0.01135356 0.00315187 0.0 0.0 0.0 0.0
0.13198122 0.06663487 0.02914683 0.00812659 0.0 0.0 0.0 0.0
0.25686737 0.13593433 0.05998396 0.01668431 0.0 0.0 0.0 0.0
0.35024453 0.19568586 0.08766034 0.02459332 0.0 0.0 0.0 0.0
0.26954194 0.10682535 0.04147721 0.01104205 0.0 0.0 0.0 0.0
0.09110487 -0.19299239 -0.12015494 -0.03471671 0.0 0.0 0.0 0.0
0.01018106 -0.48402458 -0.32107769 -0.09718185 0.0 0.0 0.0 0.0
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4.703174D+03 1.330578D+03 4.876845D+02 2.096221D+02 9.890991D+01
4.920705D+01 2.523914D+01 1.318473D+01 6.946102D+00 3.599002D+00
1.805779D+00 8.809256D-01 4.064276D-01 1.644229D-01
0.00012238 0.00004879 0.0 0.0 0.0 0.0
0.00101728 0.00040680 0.0 0.0 0.0 0.0
0.00610963 0.00245047 0.0 0.0 0.0 0.0
0.02585999 0.01045150 0.0 0.0 0.0 0.0
0.08201168 0.03352438 0.0 0.0 0.0 0.0
0.19442033 0.08066084 0.0 0.0 0.0 0.0
0.32179589 0.13038157 0.0 0.0 0.0 0.0
0.35097646 0.12741454 0.0 0.0 0.0 0.0
0.20242450 -0.03615863 0.0 0.0 0.0 0.0
0.04763308 -0.30778700 0.0 0.0 0.0 0.0
0.00286666 -0.43532009 1.0 0.0 0.0 0.0
0.00015200 -0.29984595 0.0 1.0 0.0 0.0
-0.00005734 -0.08701811 0.0 0.0 1.0 0.0
0.00000209 -0.00653286 0.0 0.0 0.0 1.0
3.487896D-01 3.790175D+00 1.150629D+00
1.0000000D+00 0.0000000D+00 0.0000000D+00
0.0000000D+00 1.0000000D+00 0.0000000D+00
0.0000000D+00 0.0000000D+00 1.0000000D+00
1.362028D+00
1.0000000D+00
TE:PVQZ-X2C cc-pVQZ recontracted for SFX2C-1e
5
0 1 2 3 4
8 7 5 2 1
30 23 17 2 1
5.759137D+08 8.666573D+07 1.872853D+07 5.322278D+06 1.848743D+06
7.396282D+05 3.251287D+05 1.514855D+05 7.287892D+04 3.557198D+04
1.743487D+04 8.544374D+03 4.188953D+03 2.062630D+03 1.026404D+03
5.198756D+02 2.698531D+02 1.443030D+02 7.968443D+01 4.535861D+01
2.642573D+01 1.554077D+01 9.027051D+00 5.021099D+00 2.565858D+00
1.320779D+00 5.972022D-01 3.509706D-01 1.617473D-01 7.338029D-02
0.00004647 0.00001621 -0.00000723 0.00000322 0.00000107 0.0 0.0 0.0
0.00010971 0.00003826 -0.00001707 0.00000761 0.00000253 0.0 0.0 0.0
0.00025855 0.00009018 -0.00004023 0.00001794 0.00000598 0.0 0.0 0.0
0.00049074 0.00017128 -0.00007642 0.00003409 0.00001135 0.0 0.0 0.0
0.00088025 0.00030757 -0.00013724 0.00006122 0.00002039 0.0 0.0 0.0
0.00148175 0.00051867 -0.00023151 0.00010327 0.00003439 0.0 0.0 0.0
0.00251255 0.00088185 -0.00039372 0.00017566 0.00005850 0.0 0.0 0.0
0.00428766 0.00151054 -0.00067493 0.00030113 0.00010026 0.0 0.0 0.0
0.00759704 0.00269167 -0.00120332 0.00053703 0.00017888 0.0 0.0 0.0
0.01388824 0.00496097 -0.00222136 0.00099145 0.00033009 0.0 0.0 0.0
0.02628259 0.00951337 -0.00426602 0.00190523 0.00063475 0.0 0.0 0.0
0.05058850 0.01871192 -0.00842280 0.00376322 0.00125311 0.0 0.0 0.0
0.09646832 0.03709877 -0.01678642 0.00751153 0.00250357 0.0 0.0 0.0
0.17271460 0.07130241 -0.03264009 0.01463345 0.00487577 0.0 0.0 0.0
0.26480486 0.12464515 -0.05819781 0.02621889 0.00875130 0.0 0.0 0.0
0.29600791 0.17317788 -0.08402730 0.03812371 0.01272716 0.0 0.0 0.0
0.18925542 0.13261182 -0.06722965 0.03089573 0.01037029 0.0 0.0 0.0
0.04876771 -0.09375031 0.06017230 -0.02900345 -0.00985755 0.0 0.0 0.0
0.00373409 -0.40683122 0.31509670 -0.15813767 -0.05376160 0.0 0.0 0.0
-0.00013518 -0.44059899 0.44974841 -0.24057035 -0.08321005 0.0 0.0 0.0
0.00031054 -0.19960893 0.19922604 -0.11143981 -0.03875694 0.0 0.0 0.0
-0.00031973 -0.03433589 -0.37802828 0.26081893 0.09437062 0.0 0.0 0.0
0.00015556 -0.00208290 -0.69471891 0.75902842 0.30556948 0.0 0.0 0.0
-0.00009144 -0.00017500 -0.29249356 0.30426192 0.10982892 0.0 0.0 0.0
0.00005058 0.00024029 -0.02329002 -0.69387475 -0.35597825 0.0 0.0 0.0
-0.00002397 0.00001120 -0.00202725 -0.69335255 -0.54293681 0.0 0.0 0.0
0.00001569 0.00002669 0.00018785 -0.10939819 -0.13508062 0.0 0.0 0.0
-0.00000972 -0.00001710 -0.00018608 0.01242284 0.55849412 1.0 0.0 0.0
0.00000286 0.00000331 0.00009691 -0.00330134 0.63135418 0.0 1.0 0.0
-0.00000066 -0.00000121 -0.00001379 0.00043650 0.16685743 0.0 0.0 1.0
9.522977D+06 1.441694D+06 2.982252D+05 7.853973D+04 2.487398D+04
9.057015D+03 3.662844D+03 1.603586D+03 7.460915D+02 3.642023D+02
1.848879D+02 9.698302D+01 5.226988D+01 2.875851D+01 1.600936D+01
8.901291D+00 4.852067D+00 2.526768D+00 1.293430D+00 6.288114D-01
2.937215D-01 1.297272D-01 5.506394D-02
0.00000533 0.00000249 0.00000107 0.00000030 0.0 0.0 0.0
0.00001955 0.00000913 0.00000393 0.00000109 0.0 0.0 0.0
0.00006929 0.00003241 0.00001395 0.00000387 0.0 0.0 0.0
0.00022300 0.00010449 0.00004501 0.00001249 0.0 0.0 0.0
0.00070224 0.00032954 0.00014198 0.00003941 0.0 0.0 0.0
0.00218833 0.00103128 0.00044482 0.00012345 0.0 0.0 0.0
0.00672859 0.00318511 0.00137451 0.00038170 0.0 0.0 0.0
0.01986596 0.00951585 0.00411785 0.00114336 0.0 0.0 0.0
0.05425867 0.02645820 0.01148451 0.00319251 0.0 0.0 0.0
0.12883391 0.06509259 0.02847161 0.00791850 0.0 0.0 0.0
0.24445582 0.12915299 0.05698279 0.01588590 0.0 0.0 0.0
0.33360635 0.18630574 0.08341736 0.02327753 0.0 0.0 0.0
0.27325574 0.12136092 0.04979958 0.01373210 0.0 0.0 0.0
0.10966424 -0.12972944 -0.08412670 -0.02486437 0.0 0.0 0.0
0.01697367 -0.42634062 -0.27351545 -0.08105879 0.0 0.0 0.0
0.00082024 -0.42790132 -0.30705548 -0.09251931 0.0 0.0 0.0
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0.00000659 0.00006317 0.00275127 -0.44622087 1.0 0.0 0.0
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0.00000076 0.00000601 -0.00012515 -0.16951647 0.0 0.0 1.0
1.351474D+04 3.600160D+03 1.258830D+03 5.258444D+02 2.458533D+02
1.233466D+02 6.477146D+01 3.511868D+01 1.950081D+01 1.099532D+01
6.202309D+00 3.406892D+00 1.829414D+00 9.615615D-01 4.848733D-01
2.249995D-01 1.174331D-01
0.00001914 0.00000763 0.0 0.0 0.0
0.00015610 0.00006227 0.0 0.0 0.0
0.00097659 0.00039044 0.0 0.0 0.0
0.00465553 0.00186712 0.0 0.0 0.0
0.01774714 0.00715935 0.0 0.0 0.0
0.05345379 0.02175238 0.0 0.0 0.0
0.12958757 0.05356119 0.0 0.0 0.0
0.23528591 0.09702348 0.0 0.0 0.0
0.31398738 0.12460454 0.0 0.0 0.0
0.28860775 0.09106909 0.0 0.0 0.0
0.15102875 -0.07594957 0.0 0.0 0.0
0.03723871 -0.29423464 0.0 0.0 0.0
0.00232699 -0.39194178 0.0 0.0 0.0
0.00039668 -0.29314224 0.0 0.0 0.0
-0.00016280 -0.11303645 1.0 0.0 0.0
0.00005448 -0.01565615 0.0 1.0 0.0
-0.00002428 -0.00085874 0.0 0.0 1.0
5.190652D-01 2.136175D-01
1.0000000D+00 0.0000000D+00
0.0000000D+00 1.0000000D+00
4.296783D-01
1.0000000D+00
TE:PWCVQZ-X2C cc-pwCVQZ recontracted for SFX2C-1e
6
0 1 2 3 4 5
11 10 8 5 3 1
30 23 17 5 3 1
5.759137D+08 8.666573D+07 1.872853D+07 5.322278D+06 1.848743D+06
7.396282D+05 3.251287D+05 1.514855D+05 7.287892D+04 3.557198D+04
1.743487D+04 8.544374D+03 4.188953D+03 2.062630D+03 1.026404D+03
5.198756D+02 2.698531D+02 1.443030D+02 7.968443D+01 4.535861D+01
2.642573D+01 1.554077D+01 9.027051D+00 5.021099D+00 2.565858D+00
1.320779D+00 5.972022D-01 3.509706D-01 1.617473D-01 7.338029D-02
0.00004647 0.00001621 -0.00000723 0.00000322 0.00000107 0.0 0.0 0.0 0.0 0.0 0.0
0.00010971 0.00003826 -0.00001707 0.00000761 0.00000253 0.0 0.0 0.0 0.0 0.0 0.0
0.00025855 0.00009018 -0.00004023 0.00001794 0.00000598 0.0 0.0 0.0 0.0 0.0 0.0
0.00049074 0.00017128 -0.00007642 0.00003409 0.00001135 0.0 0.0 0.0 0.0 0.0 0.0
0.00088025 0.00030757 -0.00013724 0.00006122 0.00002039 0.0 0.0 0.0 0.0 0.0 0.0
0.00148175 0.00051867 -0.00023151 0.00010327 0.00003439 0.0 0.0 0.0 0.0 0.0 0.0
0.00251255 0.00088185 -0.00039372 0.00017566 0.00005850 0.0 0.0 0.0 0.0 0.0 0.0
0.00428766 0.00151054 -0.00067493 0.00030113 0.00010026 0.0 0.0 0.0 0.0 0.0 0.0
0.00759704 0.00269167 -0.00120332 0.00053703 0.00017888 0.0 0.0 0.0 0.0 0.0 0.0
0.01388824 0.00496097 -0.00222136 0.00099145 0.00033009 0.0 0.0 0.0 0.0 0.0 0.0
0.02628259 0.00951337 -0.00426602 0.00190523 0.00063475 0.0 0.0 0.0 0.0 0.0 0.0
0.05058850 0.01871192 -0.00842280 0.00376322 0.00125311 0.0 0.0 0.0 0.0 0.0 0.0
0.09646832 0.03709877 -0.01678642 0.00751153 0.00250357 0.0 0.0 0.0 0.0 0.0 0.0
0.17271460 0.07130241 -0.03264009 0.01463345 0.00487577 0.0 0.0 0.0 0.0 0.0 0.0
0.26480486 0.12464515 -0.05819781 0.02621889 0.00875130 0.0 0.0 0.0 0.0 0.0 0.0
0.29600791 0.17317788 -0.08402730 0.03812371 0.01272716 0.0 0.0 0.0 0.0 0.0 0.0
0.18925542 0.13261182 -0.06722965 0.03089573 0.01037029 0.0 0.0 0.0 0.0 0.0 0.0
0.04876771 -0.09375031 0.06017230 -0.02900345 -0.00985755 0.0 0.0 0.0 0.0 0.0 0.0
0.00373409 -0.40683122 0.31509670 -0.15813767 -0.05376160 0.0 0.0 0.0 0.0 0.0 0.0
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0.00031054 -0.19960893 0.19922604 -0.11143981 -0.03875694 0.0 0.0 0.0 0.0 0.0 0.0
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0.00015556 -0.00208290 -0.69471891 0.75902842 0.0 1.0 0.0 0.0 0.0 0.0 0.0
-0.00009144 -0.00017500 -0.29249356 0.30426192 0.10982892 0.0 0.0 0.0 0.0 0.0 0.0
0.00005058 0.00024029 -0.02329002 -0.69387475 -0.0 0.0 1.0 0.0 0.0 0.0 0.0
-0.00002397 0.00001120 -0.00202725 -0.69335255 -0.0 0.0 0.0 1.0 0.0 0.0 0.0
0.00001569 0.00002669 0.00018785 -0.10939819 -0.13508062 0.0 0.0 0.0 0.0 0.0 0.0
-0.00000972 -0.00001710 -0.00018608 0.01242284 0.0 0.0 0.0 0.0 1.0 0.0 0.0
0.00000286 0.00000331 0.00009691 -0.00330134 0.0 0.0 0.0 0.0 0.0 1.0 0.0
-0.00000066 -0.00000121 -0.00001379 0.00043650 0.0 0.0 0.0 0.0 0.0 0.0 1.0
9.522977D+06 1.441694D+06 2.982252D+05 7.853973D+04 2.487398D+04
9.057015D+03 3.662844D+03 1.603586D+03 7.460915D+02 3.642023D+02
1.848879D+02 9.698302D+01 5.226988D+01 2.875851D+01 1.600936D+01
8.901291D+00 4.852067D+00 2.526768D+00 1.293430D+00 6.288114D-01
2.937215D-01 1.297272D-01 5.506394D-02
0.00000533 0.00000249 0.00000107 0.00000030 0.0 0.0 0.0 0.0 0.0 0.0
0.00001955 0.00000913 0.00000393 0.00000109 0.0 0.0 0.0 0.0 0.0 0.0
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1.351474D+04 3.600160D+03 1.258830D+03 5.258444D+02 2.458533D+02
1.233466D+02 6.477146D+01 3.511868D+01 1.950081D+01 1.099532D+01
6.202309D+00 3.406892D+00 1.829414D+00 9.615615D-01 4.848733D-01
2.249995D-01 1.174331D-01
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6.762460D+00 2.917928D+00 1.259054D+00 5.190652D-01 2.136175D-01
1.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00
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3.892450D+00 1.280569D+00 4.296783D-01
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0.0000000D+00 0.0000000D+00 1.0000000D+00
1.433147D+00
1.0000000D+00
TE:APVQZ-X2C aug-cc-pVQZ recontracted for SFX2C-1e
5
0 1 2 3 4
9 8 6 3 2
31 24 18 3 2
5.759137D+08 8.666573D+07 1.872853D+07 5.322278D+06 1.848743D+06
7.396282D+05 3.251287D+05 1.514855D+05 7.287892D+04 3.557198D+04
1.743487D+04 8.544374D+03 4.188953D+03 2.062630D+03 1.026404D+03
5.198756D+02 2.698531D+02 1.443030D+02 7.968443D+01 4.535861D+01
2.642573D+01 1.554077D+01 9.027051D+00 5.021099D+00 2.565858D+00
1.320779D+00 5.972022D-01 3.509706D-01 1.617473D-01 7.338029D-02
2.918354D-02
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9.522977D+06 1.441694D+06 2.982252D+05 7.853973D+04 2.487398D+04
9.057015D+03 3.662844D+03 1.603586D+03 7.460915D+02 3.642023D+02
1.848879D+02 9.698302D+01 5.226988D+01 2.875851D+01 1.600936D+01
8.901291D+00 4.852067D+00 2.526768D+00 1.293430D+00 6.288114D-01
2.937215D-01 1.297272D-01 5.506394D-02 2.189894D-02
0.00000533 0.00000249 0.00000107 0.00000030 0.0 0.0 0.0 0.0
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1.351474D+04 3.600160D+03 1.258830D+03 5.258444D+02 2.458533D+02
1.233466D+02 6.477146D+01 3.511868D+01 1.950081D+01 1.099532D+01
6.202309D+00 3.406892D+00 1.829414D+00 9.615615D-01 4.848733D-01
2.249995D-01 1.174331D-01 6.324810D-02
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5.190652D-01 2.136175D-01 9.364131D-02
1.0000000D+00 0.0000000D+00 0.0000000D+00
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4.296783D-01 2.041973D-01
1.0000000D+00 0.0000000D+00
0.0000000D+00 1.0000000D+00
TE:APWCVQZ-X2C aug-cc-pwCVQZ recontracted for SFX2C-1e
6
0 1 2 3 4 5
12 11 9 6 4 1
31 24 18 6 4 1
5.759137D+08 8.666573D+07 1.872853D+07 5.322278D+06 1.848743D+06
7.396282D+05 3.251287D+05 1.514855D+05 7.287892D+04 3.557198D+04
1.743487D+04 8.544374D+03 4.188953D+03 2.062630D+03 1.026404D+03
5.198756D+02 2.698531D+02 1.443030D+02 7.968443D+01 4.535861D+01
2.642573D+01 1.554077D+01 9.027051D+00 5.021099D+00 2.565858D+00
1.320779D+00 5.972022D-01 3.509706D-01 1.617473D-01 7.338029D-02
2.918354D-02
0.00004647 0.00001621 -0.00000723 0.00000322 0.00000107 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.00010971 0.00003826 -0.00001707 0.00000761 0.00000253 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.00025855 0.00009018 -0.00004023 0.00001794 0.00000598 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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9.522977D+06 1.441694D+06 2.982252D+05 7.853973D+04 2.487398D+04
9.057015D+03 3.662844D+03 1.603586D+03 7.460915D+02 3.642023D+02
1.848879D+02 9.698302D+01 5.226988D+01 2.875851D+01 1.600936D+01
8.901291D+00 4.852067D+00 2.526768D+00 1.293430D+00 6.288114D-01
2.937215D-01 1.297272D-01 5.506394D-02 2.189894D-02
0.00000533 0.00000249 0.00000107 0.00000030 0.0 0.0 0.0 0.0 0.0 0.0 0.0
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-0.00000233 -0.00001314 0.00123434 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0
0.00000076 0.00000601 -0.00012515 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0
1.351474D+04 3.600160D+03 1.258830D+03 5.258444D+02 2.458533D+02
1.233466D+02 6.477146D+01 3.511868D+01 1.950081D+01 1.099532D+01
6.202309D+00 3.406892D+00 1.829414D+00 9.615615D-01 4.848733D-01
2.249995D-01 1.174331D-01 6.324810D-02
0.00001914 0.00000763 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.00015610 0.00006227 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.00097659 0.00039044 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.00465553 0.00186712 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.01774714 0.00715935 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.05345379 0.02175238 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.12958757 0.05356119 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.23528591 0.09702348 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.31398738 0.12460454 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.28860775 0.09106909 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.15102875 -0.07594957 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.03723871 -0.29423464 1.0 0.0 0.0 0.0 0.0 0.0 0.0
0.00232699 -0.39194178 0.0 1.0 0.0 0.0 0.0 0.0 0.0
0.00039668 -0.29314224 0.0 0.0 1.0 0.0 0.0 0.0 0.0
-0.00016280 -0.11303645 0.0 0.0 0.0 1.0 0.0 0.0 0.0
0.00005448 -0.01565615 0.0 0.0 0.0 0.0 1.0 0.0 0.0
-0.00002428 -0.00085874 0.0 0.0 0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0
6.762460D+00 2.917928D+00 1.259054D+00 5.190652D-01 2.136175D-01
9.364131D-02
1.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00
0.0000000D+00 1.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00
0.0000000D+00 0.0000000D+00 1.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00
0.0000000D+00 0.0000000D+00 0.0000000D+00 1.0000000D+00 0.0000000D+00 0.0000000D+00
0.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.0000000D+00 0.0000000D+00
0.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.0000000D+00
3.892450D+00 1.280569D+00 4.296783D-01 2.041973D-01
1.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00
0.0000000D+00 1.0000000D+00 0.0000000D+00 0.0000000D+00
0.0000000D+00 0.0000000D+00 1.0000000D+00 0.0000000D+00
0.0000000D+00 0.0000000D+00 0.0000000D+00 1.0000000D+00
1.433147D+00
1.0000000D+00
|
CFOUR is partially supported by the U.S. National Science Foundation.