# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120940
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1638.6050038823332     
 Born           1   6.8605256577091780E-002
 Born           2   1.1103358820540653E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1638.4879394250956     
 Born           1   6.8588832736962077E-002
 Born           2   1.1099347133660673E-004
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1637.9674439222761     
 Born           1   6.8531379175218413E-002
 Born           2   1.1087436020506759E-004
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1636.7984475431967     
 Born           1   6.8411439760070691E-002
 Born           2   1.1064176864208541E-004
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1635.0538887364087     
 Born           1   6.8237349563754421E-002
 Born           2   1.1031416297398971E-004
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1633.1923634971160     
 Born           1   6.8053613488255393E-002
 Born           2   1.0997345399323482E-004
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1631.8593218890692     
 Born           1   6.7922544334561075E-002
 Born           2   1.0973213579843248E-004
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1630.2068679479160     
 Born           1   6.7907204688372663E-002
 Born           2   1.0973142624611385E-004
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1624.6893344433138     
 Born           1   6.7989755863891485E-002
 Born           2   1.0999997914915149E-004
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1614.9809642677778     
 Born           1   6.8147996786049672E-002
 Born           2   1.1050005126254352E-004
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1601.4507613742117     
 Born           1   6.8399046034514924E-002
 Born           2   1.1126166029681205E-004
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1584.6299312135022     
 Born           1   6.8768590940262747E-002
 Born           2   1.1233017217463287E-004
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1565.2072037204175     
 Born           1   6.9292192210760981E-002
 Born           2   1.1376908206667182E-004
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1544.0284262236219     
 Born           1   7.0017280518269498E-002
 Born           2   1.1566416881243087E-004
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1522.1020856753094     
 Born           1   7.1006195345339196E-002
 Born           2   1.1812973578373042E-004
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1500.6148293344027     
 Born           1   7.2340779759438728E-002
 Born           2   1.2131794850131857E-004
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1480.9623841469672     
 Born           1   7.4129319381475794E-002
 Born           2   1.2543283313170815E-004
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1464.8022511912291     
 Born           1   7.6517011175066235E-002
 Born           2   1.3075130533254822E-004
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1454.1331685318087     
 Born           1   7.9701621643444492E-002
 Born           2   1.3765459951729341E-004
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1451.3945778016664     
 Born           1   8.3956127231699096E-002
 Born           2   1.4667394007906946E-004
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1459.5281509953768     
 Born           1   8.9657972983478468E-002
 Born           2   1.5855096272070711E-004
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1481.7561154862058     
 Born           1   9.7312524278921481E-002
 Born           2   1.7429382446589110E-004
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1520.2510819634190     
 Born           1  0.10750983111313719     
 Born           2   1.9512496517031162E-004
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1571.4544627102091     
 Born           1  0.12059612461892721     
 Born           2   2.2190539586952333E-004
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1613.6152839157010     
 Born           1  0.13548713786599820     
 Born           2   2.5290504905624913E-004
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1588.2230455745389     
 Born           1  0.14715432054138206     
 Born           2   2.7886093509654970E-004
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1423.5021128242270     
 Born           1  0.14674348894090367     
 Born           2   2.8250586178126739E-004
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1142.4123978607331     
 Born           1  0.13191894427208131     
 Born           2   2.5797222138952930E-004
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   857.50041903724377     
 Born           1  0.11136740651723016     
 Born           2   2.2100742048051600E-004
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   635.75974503309442     
 Born           1   9.2848266133562285E-002
 Born           2   1.8676379137344686E-004
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   481.53913609907517     
 Born           1   7.8579297397021117E-002
 Born           2   1.6001211511291073E-004
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   379.22983823461419     
 Born           1   6.8196257360780138E-002
 Born           2   1.4038355314048445E-004
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   313.40199182875017     
 Born           1   6.0848397815563504E-002
 Born           2   1.2641579548187604E-004
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.18962514063139     
 Born           1   5.5818642164088807E-002
 Born           2   1.1681779295001067E-004
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.68267374141931     
 Born           1   5.2611384318358892E-002
 Born           2   1.1068152375338187E-004
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.18296803662975     
 Born           1   5.0919783559259316E-002
 Born           2   1.0743989338435620E-004
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.38541662124140     
 Born           1   4.9740167287620929E-002
 Born           2   1.0517721339535980E-004
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.48201655273823     
 Born           1   4.6671779017160943E-002
 Born           2   9.9282993571918210E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.70071368426198     
 Born           1   4.2218327577558883E-002
 Born           2   9.0704902754654672E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.55918130664980     
 Born           1   3.7565550826853651E-002
 Born           2   8.1710772520705827E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.81211350069412     
 Born           1   3.3621988061099672E-002
 Born           2   7.4058645948173464E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.27341708165162     
 Born           1   3.0957615723222504E-002
 Born           2   6.8871604412843856E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   233.00936506248351     
 Born           1   2.8607201128418899E-002
 Born           2   6.4282903518287821E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.31066067578678     
 Born           1   3.0860029791079439E-002
 Born           2   6.8807288604025640E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.88583958259585     
 Born           1   3.1166622887001751E-002
 Born           2   6.9619321531130644E-005
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.52456734839834     
 Born           1   3.1376457267467010E-002
 Born           2   7.0186328071257018E-005
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.22664818161959     
 Born           1   3.1475968996799872E-002
 Born           2   7.0475648456851345E-005
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.99177283632599     
 Born           1   3.1454974413539255E-002
 Born           2   7.0462923351858803E-005
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1638.6050038823332     
 Born           1   6.8605256577091780E-002
 Born           2   1.1103358820540653E-004
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1638.4879394250956     
 Born           1   6.8588832736962077E-002
 Born           2   1.1099347133660673E-004
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1637.9674439222761     
 Born           1   6.8531379175218413E-002
 Born           2   1.1087436020506759E-004
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1636.7984475431967     
 Born           1   6.8411439760070691E-002
 Born           2   1.1064176864208541E-004
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1635.0538887364087     
 Born           1   6.8237349563754421E-002
 Born           2   1.1031416297398971E-004
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1633.1923634971160     
 Born           1   6.8053613488255393E-002
 Born           2   1.0997345399323482E-004
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1631.8593218890692     
 Born           1   6.7922544334561075E-002
 Born           2   1.0973213579843248E-004
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1630.2068679479160     
 Born           1   6.7907204688372663E-002
 Born           2   1.0973142624611385E-004
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1624.6893344433138     
 Born           1   6.7989755863891485E-002
 Born           2   1.0999997914915149E-004
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1614.9809642677778     
 Born           1   6.8147996786049672E-002
 Born           2   1.1050005126254352E-004
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1601.4507613742117     
 Born           1   6.8399046034514924E-002
 Born           2   1.1126166029681205E-004
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1584.6299312135022     
 Born           1   6.8768590940262747E-002
 Born           2   1.1233017217463287E-004
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1565.2072037204175     
 Born           1   6.9292192210760981E-002
 Born           2   1.1376908206667182E-004
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1544.0284262236219     
 Born           1   7.0017280518269498E-002
 Born           2   1.1566416881243087E-004
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1522.1020856753094     
 Born           1   7.1006195345339196E-002
 Born           2   1.1812973578373042E-004
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1500.6148293344027     
 Born           1   7.2340779759438728E-002
 Born           2   1.2131794850131857E-004
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1480.9623841469672     
 Born           1   7.4129319381475794E-002
 Born           2   1.2543283313170815E-004
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1464.8022511912291     
 Born           1   7.6517011175066235E-002
 Born           2   1.3075130533254822E-004
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1454.1331685318087     
 Born           1   7.9701621643444492E-002
 Born           2   1.3765459951729341E-004
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1451.3945778016664     
 Born           1   8.3956127231699096E-002
 Born           2   1.4667394007906946E-004
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1459.5281509953768     
 Born           1   8.9657972983478468E-002
 Born           2   1.5855096272070711E-004
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1481.7561154862058     
 Born           1   9.7312524278921481E-002
 Born           2   1.7429382446589110E-004
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1520.2510819634190     
 Born           1  0.10750983111313719     
 Born           2   1.9512496517031162E-004
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1571.4544627102091     
 Born           1  0.12059612461892721     
 Born           2   2.2190539586952333E-004
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1613.6152839157010     
 Born           1  0.13548713786599820     
 Born           2   2.5290504905624913E-004
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1588.2230455745389     
 Born           1  0.14715432054138206     
 Born           2   2.7886093509654970E-004
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1423.5021128242270     
 Born           1  0.14674348894090367     
 Born           2   2.8250586178126739E-004
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1142.4123978607331     
 Born           1  0.13191894427208131     
 Born           2   2.5797222138952930E-004
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   857.50041903724377     
 Born           1  0.11136740651723016     
 Born           2   2.2100742048051600E-004
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   635.75974503309442     
 Born           1   9.2848266133562285E-002
 Born           2   1.8676379137344686E-004
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   481.53913609907517     
 Born           1   7.8579297397021117E-002
 Born           2   1.6001211511291073E-004
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   379.22983823461419     
 Born           1   6.8196257360780138E-002
 Born           2   1.4038355314048445E-004
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   313.40199182875017     
 Born           1   6.0848397815563504E-002
 Born           2   1.2641579548187604E-004
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.18962514063139     
 Born           1   5.5818642164088807E-002
 Born           2   1.1681779295001067E-004
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.68267374141931     
 Born           1   5.2611384318358892E-002
 Born           2   1.1068152375338187E-004
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.18296803662975     
 Born           1   5.0919783559259316E-002
 Born           2   1.0743989338435620E-004
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.38541662124140     
 Born           1   4.9740167287620929E-002
 Born           2   1.0517721339535980E-004
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.48201655273823     
 Born           1   4.6671779017160943E-002
 Born           2   9.9282993571918210E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.70071368426198     
 Born           1   4.2218327577558883E-002
 Born           2   9.0704902754654672E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.55918130664980     
 Born           1   3.7565550826853651E-002
 Born           2   8.1710772520705827E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.81211350069412     
 Born           1   3.3621988061099672E-002
 Born           2   7.4058645948173464E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.27341708165162     
 Born           1   3.0957615723222504E-002
 Born           2   6.8871604412843856E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   233.00936506248351     
 Born           1   2.8607201128418899E-002
 Born           2   6.4282903518287821E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.31066067578678     
 Born           1   3.0860029791079439E-002
 Born           2   6.8807288604025640E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.88583958259585     
 Born           1   3.1166622887001751E-002
 Born           2   6.9619321531130644E-005
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.52456734839834     
 Born           1   3.1376457267467010E-002
 Born           2   7.0186328071257018E-005
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.22664818161959     
 Born           1   3.1475968996799872E-002
 Born           2   7.0475648456851345E-005
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.99177283632599     
 Born           1   3.1454974413539255E-002
 Born           2   7.0462923351858803E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1637.6744094958640     
 Born           1   6.7120898502464901E-002
 Born           2   1.1238941484527842E-004
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1637.5579691088849     
 Born           1   6.7104839519805240E-002
 Born           2   1.1234917576835852E-004
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1637.0402463765868     
 Born           1   6.7048830129637638E-002
 Born           2   1.1222933089426586E-004
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1635.8774656161122     
 Born           1   6.6932031963904917E-002
 Born           2   1.1199497276737429E-004
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1634.1421523339588     
 Born           1   6.6762578722093402E-002
 Born           2   1.1166465004883227E-004
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1632.2904524610578     
 Born           1   6.6583774453458297E-002
 Born           2   1.1132098904777030E-004
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1630.9644214837817     
 Born           1   6.6456235881477699E-002
 Born           2   1.1107753273346691E-004
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1629.3123295217999     
 Born           1   6.6440805385298424E-002
 Born           2   1.1107698604186557E-004
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1623.7884755690548     
 Born           1   6.6518977171566351E-002
 Born           2   1.1134866639309989E-004
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1614.0683977125925     
 Born           1   6.6669080620536503E-002
 Born           2   1.1185453367807327E-004
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1600.5204917459546     
 Born           1   6.6907773809241664E-002
 Born           2   1.1262490231780799E-004
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1583.6750200502374     
 Born           1   6.7260044244422640E-002
 Born           2   1.1370558111589141E-004
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1564.2193468382682     
 Born           1   6.7760465513926782E-002
 Born           2   1.1516067377697448E-004
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1542.9973982825031     
 Born           1   6.8455121671813030E-002
 Born           2   1.1707676247162706E-004
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1521.0149842260228     
 Born           1   6.9404536779330325E-002
 Born           2   1.1956918925706697E-004
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1499.4550185723358     
 Born           1   7.0688104491931539E-002
 Born           2   1.2279145274641631E-004
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1479.7079935193271     
 Born           1   7.2410776437132701E-002
 Born           2   1.2694928896082855E-004
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1463.4240314642741     
 Born           1   7.4713149451170288E-002
 Born           2   1.3232181806995436E-004
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1452.5914901346544     
 Born           1   7.7786545800688472E-002
 Born           2   1.3929314146804517E-004
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1449.6355602423530     
 Born           1   8.1894806938797651E-002
 Born           2   1.4839826220740016E-004
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1457.4800736271975     
 Born           1   8.7402457002406328E-002
 Born           2   1.6038390963155235E-004
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1479.3321002954663     
 Born           1   9.4797382660225887E-002
 Born           2   1.7626543252951247E-004
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1517.3814985942690     
 Born           1  0.10465003627120302     
 Born           2   1.9727668324673412E-004
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1568.2239142167850     
 Born           1  0.11730121218196382     
 Born           2   2.2430193753333503E-004
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1610.6587298052332     
 Born           1  0.13173249790387556     
 Born           2   2.5566789608290379E-004
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1587.2293136589481     
 Born           1  0.14315246692622330     
 Born           2   2.8220194307407569E-004
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1426.0850059922830     
 Born           1  0.14299896249222854     
 Born           2   2.8652648157170358E-004
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1147.4720997695181     
 Born           1  0.12879340471782438     
 Born           2   2.6226760301304754E-004
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   862.76057506640529     
 Born           1  0.10883378089983999     
 Born           2   2.2502200969384915E-004
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   640.18522653539628     
 Born           1   9.0749174469496777E-002
 Born           2   1.9028141061520480E-004
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   485.03014436859405     
 Born           1   7.6783590880280375E-002
 Born           2   1.6306330237921105E-004
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   381.95380551918936     
 Born           1   6.6612812223500101E-002
 Born           2   1.4306849744315345E-004
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   315.54764326691958     
 Born           1   5.9413372809145507E-002
 Born           2   1.2883316147825944E-004
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.09885949857198     
 Born           1   5.4485104608125674E-002
 Born           2   1.1904946340694338E-004
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.59726092798633     
 Born           1   5.1342715654806477E-002
 Born           2   1.1279408668349791E-004
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.10054095171068     
 Born           1   4.9685415765040097E-002
 Born           2   1.0948948567550668E-004
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.30514304096664     
 Born           1   4.8529763853481588E-002
 Born           2   1.0718284889030941E-004
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.40764040794539     
 Born           1   4.5523919810603934E-002
 Born           2   1.0117417431003576E-004
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.63574491495353     
 Born           1   4.1161913160850210E-002
 Born           2   9.2429871583123253E-005
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.50529214902446     
 Born           1   3.6605753383925875E-002
 Born           2   8.3262301144933904E-005
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.76879691865102     
 Born           1   3.2745150032171336E-002
 Born           2   7.5463584063793212E-005
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.23795112885375     
 Born           1   3.0137480109349548E-002
 Born           2   7.0177806578109670E-005
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   232.98135384917063     
 Born           1   2.7837579585025151E-002
 Born           2   6.5502245318188829E-005
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.27359333062353     
 Born           1   3.0041370388520425E-002
 Born           2   7.0116965373624916E-005
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.84367192168887     
 Born           1   3.0340719213711717E-002
 Born           2   7.0953246587631793E-005
 CALCTMAT: IE=          46  ATOM:           2
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.47708572455468     
 Born           1   3.0546076095857039E-002
 Born           2   7.1538764225117913E-005
 CALCTMAT: IE=          47  ATOM:           2
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.17364192433158     
 Born           1   3.0644118963520522E-002
 Born           2   7.1839823948873161E-005
 CALCTMAT: IE=          48  ATOM:           2
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.93303667492322     
 Born           1   3.0624822831179004E-002
 Born           2   7.1831247759151490E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1637.6744094958640     
 Born           1   6.7120898502464901E-002
 Born           2   1.1238941484527842E-004
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1637.5579691088849     
 Born           1   6.7104839519805240E-002
 Born           2   1.1234917576835852E-004
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1637.0402463765868     
 Born           1   6.7048830129637638E-002
 Born           2   1.1222933089426586E-004
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1635.8774656161122     
 Born           1   6.6932031963904917E-002
 Born           2   1.1199497276737429E-004
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1634.1421523339588     
 Born           1   6.6762578722093402E-002
 Born           2   1.1166465004883227E-004
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1632.2904524610578     
 Born           1   6.6583774453458297E-002
 Born           2   1.1132098904777030E-004
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1630.9644214837817     
 Born           1   6.6456235881477699E-002
 Born           2   1.1107753273346691E-004
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1629.3123295217999     
 Born           1   6.6440805385298424E-002
 Born           2   1.1107698604186557E-004
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1623.7884755690548     
 Born           1   6.6518977171566351E-002
 Born           2   1.1134866639309989E-004
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1614.0683977125925     
 Born           1   6.6669080620536503E-002
 Born           2   1.1185453367807327E-004
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1600.5204917459546     
 Born           1   6.6907773809241664E-002
 Born           2   1.1262490231780799E-004
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1583.6750200502374     
 Born           1   6.7260044244422640E-002
 Born           2   1.1370558111589141E-004
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1564.2193468382682     
 Born           1   6.7760465513926782E-002
 Born           2   1.1516067377697448E-004
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1542.9973982825031     
 Born           1   6.8455121671813030E-002
 Born           2   1.1707676247162706E-004
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1521.0149842260228     
 Born           1   6.9404536779330325E-002
 Born           2   1.1956918925706697E-004
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1499.4550185723358     
 Born           1   7.0688104491931539E-002
 Born           2   1.2279145274641631E-004
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1479.7079935193271     
 Born           1   7.2410776437132701E-002
 Born           2   1.2694928896082855E-004
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1463.4240314642741     
 Born           1   7.4713149451170288E-002
 Born           2   1.3232181806995436E-004
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1452.5914901346544     
 Born           1   7.7786545800688472E-002
 Born           2   1.3929314146804517E-004
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1449.6355602423530     
 Born           1   8.1894806938797651E-002
 Born           2   1.4839826220740016E-004
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1457.4800736271975     
 Born           1   8.7402457002406328E-002
 Born           2   1.6038390963155235E-004
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1479.3321002954663     
 Born           1   9.4797382660225887E-002
 Born           2   1.7626543252951247E-004
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1517.3814985942690     
 Born           1  0.10465003627120302     
 Born           2   1.9727668324673412E-004
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1568.2239142167850     
 Born           1  0.11730121218196382     
 Born           2   2.2430193753333503E-004
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1610.6587298052332     
 Born           1  0.13173249790387556     
 Born           2   2.5566789608290379E-004
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1587.2293136589481     
 Born           1  0.14315246692622330     
 Born           2   2.8220194307407569E-004
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1426.0850059922830     
 Born           1  0.14299896249222854     
 Born           2   2.8652648157170358E-004
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1147.4720997695181     
 Born           1  0.12879340471782438     
 Born           2   2.6226760301304754E-004
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   862.76057506640529     
 Born           1  0.10883378089983999     
 Born           2   2.2502200969384915E-004
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   640.18522653539628     
 Born           1   9.0749174469496777E-002
 Born           2   1.9028141061520480E-004
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   485.03014436859405     
 Born           1   7.6783590880280375E-002
 Born           2   1.6306330237921105E-004
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   381.95380551918936     
 Born           1   6.6612812223500101E-002
 Born           2   1.4306849744315345E-004
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   315.54764326691958     
 Born           1   5.9413372809145507E-002
 Born           2   1.2883316147825944E-004
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.09885949857198     
 Born           1   5.4485104608125674E-002
 Born           2   1.1904946340694338E-004
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.59726092798633     
 Born           1   5.1342715654806477E-002
 Born           2   1.1279408668349791E-004
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.10054095171068     
 Born           1   4.9685415765040097E-002
 Born           2   1.0948948567550668E-004
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.30514304096664     
 Born           1   4.8529763853481588E-002
 Born           2   1.0718284889030941E-004
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.40764040794539     
 Born           1   4.5523919810603934E-002
 Born           2   1.0117417431003576E-004
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.63574491495353     
 Born           1   4.1161913160850210E-002
 Born           2   9.2429871583123253E-005
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.50529214902446     
 Born           1   3.6605753383925875E-002
 Born           2   8.3262301144933904E-005
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.76879691865102     
 Born           1   3.2745150032171336E-002
 Born           2   7.5463584063793212E-005
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.23795112885375     
 Born           1   3.0137480109349548E-002
 Born           2   7.0177806578109670E-005
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   232.98135384917063     
 Born           1   2.7837579585025151E-002
 Born           2   6.5502245318188829E-005
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.27359333062353     
 Born           1   3.0041370388520425E-002
 Born           2   7.0116965373624916E-005
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.84367192168887     
 Born           1   3.0340719213711717E-002
 Born           2   7.0953246587631793E-005
 CALCTMAT: IE=          46  ATOM:           2
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.47708572455468     
 Born           1   3.0546076095857039E-002
 Born           2   7.1538764225117913E-005
 CALCTMAT: IE=          47  ATOM:           2
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.17364192433158     
 Born           1   3.0644118963520522E-002
 Born           2   7.1839823948873161E-005
 CALCTMAT: IE=          48  ATOM:           2
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.93303667492322     
 Born           1   3.0624822831179004E-002
 Born           2   7.1831247759151490E-005
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1638.6050039218858     
 Born           1   6.8605256157181688E-002
 Born           2   1.1103358728709580E-004
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1638.4879394645820     
 Born           1   6.8588832317232354E-002
 Born           2   1.1099347041293087E-004
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1637.9674439614728     
 Born           1   6.8531378755751410E-002
 Born           2   1.1087435924304988E-004
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1636.7984475817429     
 Born           1   6.8411439341254085E-002
 Born           2   1.1064176772325723E-004
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1635.0538887739860     
 Born           1   6.8237349145933796E-002
 Born           2   1.1031416205691578E-004
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1633.1923635336691     
 Born           1   6.8053613071513128E-002
 Born           2   1.0997345304613439E-004
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1631.8593219248903     
 Born           1   6.7922543918513809E-002
 Born           2   1.0973213487124967E-004
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1630.2068679837289     
 Born           1   6.7907204272439597E-002
 Born           2   1.0973142534680794E-004
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1624.6893344799039     
 Born           1   6.7989755447675507E-002
 Born           2   1.0999997822687868E-004
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1614.9809643057997     
 Born           1   6.8147996369337202E-002
 Born           2   1.1050005036518602E-004
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1601.4507614143808     
 Born           1   6.8399045617032736E-002
 Born           2   1.1126165935409314E-004
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1584.6299312566209     
 Born           1   6.8768590521528630E-002
 Born           2   1.1233017125449105E-004
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1565.2072037674295     
 Born           1   6.9292191790037205E-002
 Born           2   1.1376908110547686E-004
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1544.0284262756709     
 Born           1   7.0017280094707493E-002
 Born           2   1.1566416786551012E-004
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1522.1020857338142     
 Born           1   7.1006194917664953E-002
 Born           2   1.1812973478681566E-004
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1500.6148294011821     
 Born           1   7.2340779325916718E-002
 Born           2   1.2131794750705729E-004
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1480.9623842244023     
 Born           1   7.4129318939970865E-002
 Born           2   1.2543283210005748E-004
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1464.8022512825169     
 Born           1   7.6517010722618156E-002
 Born           2   1.3075130425474122E-004
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1454.1331686412889     
 Born           1   7.9701621176239454E-002
 Born           2   1.3765459841761632E-004
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1451.3945779352555     
 Born           1   8.3956126744497608E-002
 Born           2   1.4667393891192173E-004
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1459.5281511609264     
 Born           1   8.9657972469414676E-002
 Born           2   1.5855096144602794E-004
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1481.7561156929974     
 Born           1   9.7312523728691952E-002
 Born           2   1.7429382308102562E-004
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1520.2510822177346     
 Born           1  0.10750983051471569     
 Born           2   1.9512496364397830E-004
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1571.4544629973475     
 Born           1  0.12059612395764711     
 Born           2   2.2190539419354483E-004
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1613.6152841489788     
 Born           1  0.13548713712794250     
 Born           2   2.5290504713325584E-004
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1588.2230455340953     
 Born           1  0.14715431972678703     
 Born           2   2.7886093294722850E-004
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1423.5021123142883     
 Born           1  0.14674348809264867     
 Born           2   2.8250585953960616E-004
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1142.4123970481564     
 Born           1  0.13191894347498301     
 Born           2   2.5797221927213965E-004
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   857.50041822835669     
 Born           1  0.11136740582863240     
 Born           2   2.2100741861909000E-004
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   635.75974435982846     
 Born           1   9.2848265556456366E-002
 Born           2   1.8676378981251585E-004
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   481.53913556892962     
 Born           1   7.8579296910177246E-002
 Born           2   1.6001211376606738E-004
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   379.22983782115369     
 Born           1   6.8196256940817504E-002
 Born           2   1.4038355196529883E-004
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   313.40199150374792     
 Born           1   6.0848397443219758E-002
 Born           2   1.2641579444504718E-004
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.18962512907552     
 Born           1   5.5818641824350729E-002
 Born           2   1.1681779198253205E-004
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.68267372924640     
 Born           1   5.2611383999416103E-002
 Born           2   1.1068152284202527E-004
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.18296802411476     
 Born           1   5.0919783251263583E-002
 Born           2   1.0743989250136762E-004
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.38541660848068     
 Born           1   4.9740166987268776E-002
 Born           2   1.0517721253226105E-004
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.48201653930784     
 Born           1   4.6671778736648538E-002
 Born           2   9.9282992759191412E-005
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.70071366977521     
 Born           1   4.2218327325745465E-002
 Born           2   9.0704902016261899E-005
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.55918129094030     
 Born           1   3.7565550604893416E-002
 Born           2   8.1710771862077795E-005
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.81211348384431     
 Born           1   3.3621987864344317E-002
 Born           2   7.4058645353343967E-005
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.27341706397380     
 Born           1   3.0957615543400527E-002
 Born           2   6.8871603861636312E-005
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   233.00936504403643     
 Born           1   2.8607200963481367E-002
 Born           2   6.4282903011936689E-005
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.31066065831519     
 Born           1   3.0860029611883746E-002
 Born           2   6.8807288057089650E-005
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.88583956573143     
 Born           1   3.1166622705816164E-002
 Born           2   6.9619320972396636E-005
 CALCTMAT: IE=          46  ATOM:           3
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.52456733215794     
 Born           1   3.1376457084866465E-002
 Born           2   7.0186327514373893E-005
 CALCTMAT: IE=          47  ATOM:           3
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.22664816601869     
 Born           1   3.1475968813435229E-002
 Born           2   7.0475647894076597E-005
 CALCTMAT: IE=          48  ATOM:           3
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.99177282137734     
 Born           1   3.1454974230148418E-002
 Born           2   7.0462922788715331E-005
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1638.6050039218858     
 Born           1   6.8605256157181688E-002
 Born           2   1.1103358728709580E-004
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1638.4879394645820     
 Born           1   6.8588832317232354E-002
 Born           2   1.1099347041293087E-004
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1637.9674439614728     
 Born           1   6.8531378755751410E-002
 Born           2   1.1087435924304988E-004
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1636.7984475817429     
 Born           1   6.8411439341254085E-002
 Born           2   1.1064176772325723E-004
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1635.0538887739860     
 Born           1   6.8237349145933796E-002
 Born           2   1.1031416205691578E-004
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1633.1923635336691     
 Born           1   6.8053613071513128E-002
 Born           2   1.0997345304613439E-004
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1631.8593219248903     
 Born           1   6.7922543918513809E-002
 Born           2   1.0973213487124967E-004
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1630.2068679837289     
 Born           1   6.7907204272439597E-002
 Born           2   1.0973142534680794E-004
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1624.6893344799039     
 Born           1   6.7989755447675507E-002
 Born           2   1.0999997822687868E-004
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1614.9809643057997     
 Born           1   6.8147996369337202E-002
 Born           2   1.1050005036518602E-004
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1601.4507614143808     
 Born           1   6.8399045617032736E-002
 Born           2   1.1126165935409314E-004
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1584.6299312566209     
 Born           1   6.8768590521528630E-002
 Born           2   1.1233017125449105E-004
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1565.2072037674295     
 Born           1   6.9292191790037205E-002
 Born           2   1.1376908110547686E-004
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1544.0284262756709     
 Born           1   7.0017280094707493E-002
 Born           2   1.1566416786551012E-004
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1522.1020857338142     
 Born           1   7.1006194917664953E-002
 Born           2   1.1812973478681566E-004
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1500.6148294011821     
 Born           1   7.2340779325916718E-002
 Born           2   1.2131794750705729E-004
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1480.9623842244023     
 Born           1   7.4129318939970865E-002
 Born           2   1.2543283210005748E-004
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1464.8022512825169     
 Born           1   7.6517010722618156E-002
 Born           2   1.3075130425474122E-004
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1454.1331686412889     
 Born           1   7.9701621176239454E-002
 Born           2   1.3765459841761632E-004
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1451.3945779352555     
 Born           1   8.3956126744497608E-002
 Born           2   1.4667393891192173E-004
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1459.5281511609264     
 Born           1   8.9657972469414676E-002
 Born           2   1.5855096144602794E-004
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1481.7561156929974     
 Born           1   9.7312523728691952E-002
 Born           2   1.7429382308102562E-004
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1520.2510822177346     
 Born           1  0.10750983051471569     
 Born           2   1.9512496364397830E-004
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1571.4544629973475     
 Born           1  0.12059612395764711     
 Born           2   2.2190539419354483E-004
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1613.6152841489788     
 Born           1  0.13548713712794250     
 Born           2   2.5290504713325584E-004
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1588.2230455340953     
 Born           1  0.14715431972678703     
 Born           2   2.7886093294722850E-004
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1423.5021123142883     
 Born           1  0.14674348809264867     
 Born           2   2.8250585953960616E-004
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1142.4123970481564     
 Born           1  0.13191894347498301     
 Born           2   2.5797221927213965E-004
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   857.50041822835669     
 Born           1  0.11136740582863240     
 Born           2   2.2100741861909000E-004
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   635.75974435982846     
 Born           1   9.2848265556456366E-002
 Born           2   1.8676378981251585E-004
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   481.53913556892962     
 Born           1   7.8579296910177246E-002
 Born           2   1.6001211376606738E-004
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   379.22983782115369     
 Born           1   6.8196256940817504E-002
 Born           2   1.4038355196529883E-004
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   313.40199150374792     
 Born           1   6.0848397443219758E-002
 Born           2   1.2641579444504718E-004
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.18962512907552     
 Born           1   5.5818641824350729E-002
 Born           2   1.1681779198253205E-004
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.68267372924640     
 Born           1   5.2611383999416103E-002
 Born           2   1.1068152284202527E-004
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.18296802411476     
 Born           1   5.0919783251263583E-002
 Born           2   1.0743989250136762E-004
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.38541660848068     
 Born           1   4.9740166987268776E-002
 Born           2   1.0517721253226105E-004
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.48201653930784     
 Born           1   4.6671778736648538E-002
 Born           2   9.9282992759191412E-005
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.70071366977521     
 Born           1   4.2218327325745465E-002
 Born           2   9.0704902016261899E-005
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.55918129094030     
 Born           1   3.7565550604893416E-002
 Born           2   8.1710771862077795E-005
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.81211348384431     
 Born           1   3.3621987864344317E-002
 Born           2   7.4058645353343967E-005
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.27341706397380     
 Born           1   3.0957615543400527E-002
 Born           2   6.8871603861636312E-005
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   233.00936504403643     
 Born           1   2.8607200963481367E-002
 Born           2   6.4282903011936689E-005
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.31066065831519     
 Born           1   3.0860029611883746E-002
 Born           2   6.8807288057089650E-005
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.88583956573143     
 Born           1   3.1166622705816164E-002
 Born           2   6.9619320972396636E-005
 CALCTMAT: IE=          46  ATOM:           3
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.52456733215794     
 Born           1   3.1376457084866465E-002
 Born           2   7.0186327514373893E-005
 CALCTMAT: IE=          47  ATOM:           3
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.22664816601869     
 Born           1   3.1475968813435229E-002
 Born           2   7.0475647894076597E-005
 CALCTMAT: IE=          48  ATOM:           3
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.99177282137734     
 Born           1   3.1454974230148418E-002
 Born           2   7.0462922788715331E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.00303792
TBREF: GREF for energy:    2   -0.50000000    0.01542886
TBREF: GREF for energy:    3   -0.50000000    0.03546708
TBREF: GREF for energy:    4   -0.50000000    0.05969333
TBREF: GREF for energy:    5   -0.50000000    0.08391958
TBREF: GREF for energy:    6   -0.50000000    0.10395780
TBREF: GREF for energy:    7   -0.50000000    0.11634874
TBREF: GREF for energy:    8   -0.49838346    0.11938666
TBREF: GREF for energy:    9   -0.49150268    0.11938666
TBREF: GREF for energy:   10   -0.47920548    0.11938666
TBREF: GREF for energy:   11   -0.46162842    0.11938666
TBREF: GREF for energy:   12   -0.43897032    0.11938666
TBREF: GREF for energy:   13   -0.41148782    0.11938666
TBREF: GREF for energy:   14   -0.37949228    0.11938666
TBREF: GREF for energy:   15   -0.34334621    0.11938666
TBREF: GREF for energy:   16   -0.30345915    0.11938666
TBREF: GREF for energy:   17   -0.26028305    0.11938666
TBREF: GREF for energy:   18   -0.21430709    0.11938666
TBREF: GREF for energy:   19   -0.16605221    0.11938666
TBREF: GREF for energy:   20   -0.11606515    0.11938666
TBREF: GREF for energy:   21   -0.06491228    0.11938666
TBREF: GREF for energy:   22   -0.01317319    0.11938666
TBREF: GREF for energy:   23    0.03856590    0.11938666
TBREF: GREF for energy:   24    0.08971877    0.11938666
TBREF: GREF for energy:   25    0.13970583    0.11938666
TBREF: GREF for energy:   26    0.18796072    0.11938666
TBREF: GREF for energy:   27    0.23393667    0.11938666
TBREF: GREF for energy:   28    0.27711278    0.11938666
TBREF: GREF for energy:   29    0.31699983    0.11938666
TBREF: GREF for energy:   30    0.35314590    0.11938666
TBREF: GREF for energy:   31    0.38514145    0.11938666
TBREF: GREF for energy:   32    0.41262395    0.11938666
TBREF: GREF for energy:   33    0.43528205    0.11938666
TBREF: GREF for energy:   34    0.45285911    0.11938666
TBREF: GREF for energy:   35    0.46515631    0.11938666
TBREF: GREF for energy:   36    0.47203709    0.11938666
TBREF: GREF for energy:   37    0.47701231    0.11938666
TBREF: GREF for energy:   38    0.49070241    0.11938666
TBREF: GREF for energy:   39    0.51279742    0.11938666
TBREF: GREF for energy:   40    0.53936900    0.11938666
TBREF: GREF for energy:   41    0.56545943    0.11938666
TBREF: GREF for energy:   42    0.58541704    0.11938666
TBREF: GREF for energy:   43    0.60492320    0.11938666
TBREF: GREF for energy:   44    0.58765949    0.10744799
TBREF: GREF for energy:   45    0.58765949    0.08357066
TBREF: GREF for energy:   46    0.58765949    0.05969333
TBREF: GREF for energy:   47    0.58765949    0.03581600
TBREF: GREF for energy:   48    0.58765949    0.01193867
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.003038 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.015429 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.035467 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.500000   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.500000   0.083920 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.500000   0.103958 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.500000   0.116349 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.498383   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.491503   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.479205   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.461628   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.438970   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.411488   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.379492   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.343346   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.303459   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.260283   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.214307   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.166052   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.116065   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.064912   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  22 ENERGY =  -0.013173   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  23 ENERGY =   0.038566   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.089719   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  25 ENERGY =   0.139706   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  26 ENERGY =   0.187961   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  27 ENERGY =   0.233937   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  28 ENERGY =   0.277113   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  29 ENERGY =   0.317000   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  30 ENERGY =   0.353146   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  31 ENERGY =   0.385141   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  32 ENERGY =   0.412624   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  33 ENERGY =   0.435282   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  34 ENERGY =   0.452859   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  35 ENERGY =   0.465156   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  36 ENERGY =   0.472037   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  37 ENERGY =   0.477012   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  38 ENERGY =   0.490702   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  39 ENERGY =   0.512797   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  40 ENERGY =   0.539369   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  41 ENERGY =   0.565459   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.585417   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.604923   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.587659   0.107448 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.587659   0.083571 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.587659   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.587659   0.035816 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.587659   0.011939 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   1 ENERGY =  -0.500000   0.003038 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.500000   0.015429 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.035467 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.500000   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.500000   0.083920 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.500000   0.103958 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.500000   0.116349 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.498383   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.491503   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.479205   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.461628   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.438970   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.411488   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.379492   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.343346   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.303459   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.260283   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.214307   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.166052   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.116065   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.064912   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  22 ENERGY =  -0.013173   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  23 ENERGY =   0.038566   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.089719   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  25 ENERGY =   0.139706   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  26 ENERGY =   0.187961   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  27 ENERGY =   0.233937   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  28 ENERGY =   0.277113   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  29 ENERGY =   0.317000   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  30 ENERGY =   0.353146   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  31 ENERGY =   0.385141   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  32 ENERGY =   0.412624   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  33 ENERGY =   0.435282   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  34 ENERGY =   0.452859   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  35 ENERGY =   0.465156   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  36 ENERGY =   0.472037   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  37 ENERGY =   0.477012   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  38 ENERGY =   0.490702   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  39 ENERGY =   0.512797   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  40 ENERGY =   0.539369   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  41 ENERGY =   0.565459   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.585417   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.604923   0.119387 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.587659   0.107448 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.587659   0.083571 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.587659   0.059693 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.587659   0.035816 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.587659   0.011939 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

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 Born           0   379.22983782115369     
 Born           1   6.8196256940817504E-002
 Born           2   1.4038355196529883E-004
 energy          33             (0.43528204964777356,0.11938665950845724)
 Born           0   313.40199150374792     
 Born           1   6.0848397443219758E-002
 Born           2   1.2641579444504718E-004
 energy          34             (0.45285910835733750,0.11938665950845724)
 Born           0   285.18962512907552     
 Born           1   5.5818641824350729E-002
 Born           2   1.1681779198253205E-004
 energy          35             (0.46515630958304838,0.11938665950845724)
 Born           0   280.68267372924640     
 Born           1   5.2611383999416103E-002
 Born           2   1.1068152284202527E-004
 energy          36             (0.47203708908485975,0.11938665950845724)
 Born           0   278.18296802411476     
 Born           1   5.0919783251263583E-002
 Born           2   1.0743989250136762E-004
 energy          37             (0.47701231313210662,0.11938665950845724)
 Born           0   276.38541660848068     
 Born           1   4.9740166987268776E-002
 Born           2   1.0517721253226105E-004
 energy          38             (0.49070240897864276,0.11938665950845724)
 Born           0   271.48201653930784     
 Born           1   4.6671778736648538E-002
 Born           2   9.9282992759191412E-005
 energy          39             (0.51279741971655035,0.11938665950845724)
 Born           0   263.70071366977521     
 Born           1   4.2218327325745465E-002
 Born           2   9.0704902016261899E-005
 energy          40             (0.53936900285893208,0.11938665950845724)
 Born           0   254.55918129094030     
 Born           1   3.7565550604893416E-002
 Born           2   8.1710771862077795E-005
 energy          41             (0.56545943115064845,0.11938665950845724)
 Born           0   245.81211348384431     
 Born           1   3.3621987864344317E-002
 Born           2   7.4058645353343967E-005
 energy          42             (0.58541703550307456,0.11938665950845724)
 Born           0   239.27341706397380     
 Born           1   3.0957615543400527E-002
 Born           2   6.8871603861636312E-005
 energy          43             (0.60492320216767725,0.11938665950845724)
 Born           0   233.00936504403643     
 Born           1   2.8607200963481367E-002
 Born           2   6.4282903011936689E-005
 energy          44             (0.58765948762589504,0.10744799355761152)
 Born           0   238.31066065831519     
 Born           1   3.0860029611883746E-002
 Born           2   6.8807288057089650E-005
 energy          45        (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.88583956573143     
 Born           1   3.1166622705816164E-002
 Born           2   6.9619320972396636E-005
 energy          46        (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.52456733215794     
 Born           1   3.1376457084866465E-002
 Born           2   7.0186327514373893E-005
 energy          47        (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.22664816601869     
 Born           1   3.1475968813435229E-002
 Born           2   7.0475647894076597E-005
 energy          48        (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.99177282137734     
 Born           1   3.1454974230148418E-002
 Born           2   7.0462922788715331E-005

##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################

   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.41849062  0.41849062    0.0000
          p =  0.40052725  0.40052725    0.0000
          d =  4.69324246  4.69324246    0.0000
          ns  -0.00277266 -0.00277266    0.0000
          ------------------------------------
          TOT  5.50948767  5.50948767    0.0000
                          11.01897535
   ===========================================
      2   s =  0.41805802  0.41805802    0.0000
          p =  0.39996148  0.39996148    0.0000
          d =  4.69205970  4.69205970    0.0000
          ns  -0.00276926 -0.00276926    0.0000
          ------------------------------------
          TOT  5.50730994  5.50730994    0.0000
                          11.01461988
   ===========================================
      3   s =  0.41849062  0.41849062    0.0000
          p =  0.40052725  0.40052725    0.0000
          d =  4.69324246  4.69324246    0.0000
          ns  -0.00277266 -0.00277266    0.0000
          ------------------------------------
          TOT  5.50948767  5.50948767    0.0000
                          11.01897535

##############################################################################

 Sum of valence charges of atoms (local summation)   33.052570578471013     

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000
    nuclear charge   79.000000         core charge =    68.000000

##############################################################################

===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   1 OUT OF   1 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 79.018975
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell = 79.014620
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell = 79.018975
       spin moment in wigner seitz cell =  0.000000

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     0.052571
                    TOTAL mag. moment in unit cell =     0.000000

                old E Fermi   0.5876594876 Delta E_F =   0.39897705E-02
                new E FERMI   0.5836697172  DOS(E_F) =     4.392114
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                   MADELUNG POTENTIALS (spherically averaged) 

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1    0.018975    -0.008708
                            2    0.014620    -0.008671
                            3    0.018975    -0.008708
 ICC in VMADELBLK           0
                         ------------------------------

===============================================================================
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           0           1           1
 in espcb:           5           0           1           1
 in espcb:           6           1           1           1
 in espcb:           7           1           1           1
 in espcb:           8           1           1           1
 in espcb:           9           1           1           1
 in espcb:          10           2           1           1
 in espcb:          11           2           1           1
 in espcb:          12           3           1           1
 in espcb:           1           0           2           1
 in espcb:           2           0           2           1
 in espcb:           3           0           2           1
 in espcb:           4           0           2           1
 in espcb:           5           0           2           1
 in espcb:           6           1           2           1
 in espcb:           7           1           2           1
 in espcb:           8           1           2           1
 in espcb:           9           1           2           1
 in espcb:          10           2           2           1
 in espcb:          11           2           2           1
 in espcb:          12           3           2           1
 in espcb:           1           0           3           2
 in espcb:           2           0           3           2
 in espcb:           3           0           3           2
 in espcb:           4           0           3           2
 in espcb:           5           0           3           2
 in espcb:           6           1           3           2
 in espcb:           7           1           3           2
 in espcb:           8           1           3           2
 in espcb:           9           1           3           2
 in espcb:          10           2           3           2
 in espcb:          11           2           3           2
 in espcb:          12           3           3           2
 in espcb:           1           0           4           2
 in espcb:           2           0           4           2
 in espcb:           3           0           4           2
 in espcb:           4           0           4           2
 in espcb:           5           0           4           2
 in espcb:           6           1           4           2
 in espcb:           7           1           4           2
 in espcb:           8           1           4           2
 in espcb:           9           1           4           2
 in espcb:          10           2           4           2
 in espcb:          11           2           4           2
 in espcb:          12           3           4           2
 in espcb:           1           0           5           3
 in espcb:           2           0           5           3
 in espcb:           3           0           5           3
 in espcb:           4           0           5           3
 in espcb:           5           0           5           3
 in espcb:           6           1           5           3
 in espcb:           7           1           5           3
 in espcb:           8           1           5           3
 in espcb:           9           1           5           3
 in espcb:          10           2           5           3
 in espcb:          11           2           5           3
 in espcb:          12           3           5           3
 in espcb:           1           0           6           3
 in espcb:           2           0           6           3
 in espcb:           3           0           6           3
 in espcb:           4           0           6           3
 in espcb:           5           0           6           3
 in espcb:           6           1           6           3
 in espcb:           7           1           6           3
 in espcb:           8           1           6           3
 in espcb:           9           1           6           3
 in espcb:          10           2           6           3
 in espcb:          11           2           6           3
 in espcb:          12           3           6           3
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
 ATOM=           2 LAMBDA_XC=   1.0000000000000000     
 ATOM=           3 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    96.769067279  VAV INT.   -67.418489271  VMT ZERO     0.696694627
===============================================================================

 MIXSTR   1.0000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.2229D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.9924D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  9.0369D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.9151D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  1.2229D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.9924D-03  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  1.1436D-02
                                        v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   1
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
 POT_NS_CUTOFF INFO: cutting ns component          25
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79942623 p = -3455.30961493
                                d =  -921.67747658 f =   -36.39495954
       valence  contribution :  s =     0.04174247 p =     0.09942871
                                d =     1.26449647
                                ns     -0.00013384
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942623 p = -3455.30961493
                                d =  -921.67747658 f =   -36.39495954
       valence  contribution :  s =     0.04174247 p =     0.09942871
                                d =     1.26449647
                                ns     -0.00013384
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55188695
                                   band energy per atom :    2.8110676181

     coulomb  contribution :   0  14746.25513749  1      0.00000022
                               2      0.00000917  3     -0.00000000
                               4     -0.00055332
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.25459356

     ex.-cor. contribution :   0   -705.96794985  1     -0.00000001
                               2     -0.00000517  3      0.00000000
                               4      0.00279923
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96515580

     eff. pot. contribution     : -28657.64514776
     total double counting contribution                 : -14617.35571000

   Total contribution of atom  1 =-38002.90759695
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79402794 p = -3455.29667582
                                d =  -921.66674002 f =   -36.38743369
       valence  contribution :  s =     0.04191479 p =     0.09942954
                                d =     1.26886006
                                ns     -0.00013530
     single particle energies  spin  up    
         core   contribution :  s = -7280.79402794 p = -3455.29667582
                                d =  -921.66674002 f =   -36.38743369
       valence  contribution :  s =     0.04191479 p =     0.09942954
                                d =     1.26886006
                                ns     -0.00013530
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.46961678
                                   band energy per atom :    2.8201381560

     coulomb  contribution :   0  14745.78200204  1      0.00000000
                               2      0.00001493  3      0.00000000
                               4     -0.00054455
     --------------------------------------------------------------------
     tot. coulomb contribution :  14745.78147243

     ex.-cor. contribution :   0   -705.95989648  1     -0.00000000
                               2     -0.00000600  3     -0.00000000
                               4      0.00279471
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.95710777

     eff. pot. contribution     : -28657.26213983
     total double counting contribution                 : -14617.43777517

   Total contribution of atom  2 =-38002.90739195
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79942623 p = -3455.30961493
                                d =  -921.67747658 f =   -36.39495954
       valence  contribution :  s =     0.04174247 p =     0.09942871
                                d =     1.26449647
                                ns     -0.00013384
     single particle energies  spin  up    
         core   contribution :  s = -7280.79942623 p = -3455.30961493
                                d =  -921.67747658 f =   -36.39495954
       valence  contribution :  s =     0.04174247 p =     0.09942871
                                d =     1.26449647
                                ns     -0.00013384
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55188694
                                   band energy per atom :    2.8110676168

     coulomb  contribution :   0  14746.25513752  1      0.00000022
                               2      0.00000917  3     -0.00000000
                               4     -0.00055332
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.25459359

     ex.-cor. contribution :   0   -705.96794985  1     -0.00000001
                               2     -0.00000517  3      0.00000000
                               4      0.00279923
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96515580

     eff. pot. contribution     : -28657.64514780
     total double counting contribution                 : -14617.35571002

   Total contribution of atom  3 =-38002.90759695
   ----------------------------------------------------------------------
                                   sum of band energies :    8.4422733909
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -114008.72258585
                                eV  :         -1551179.87775857
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
