# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120956
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1294.6971225388593     
 Born           1   5.3544675719950204E-002
 Born           2   7.6392220682388592E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1294.7251505236352     
 Born           1   5.3528112707961532E-002
 Born           2   7.6298772461373641E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1294.8500276300363     
 Born           1   5.3504434074025504E-002
 Born           2   7.6151988315008930E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1295.1320411100594     
 Born           1   5.3480933082689537E-002
 Born           2   7.5981720237493455E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1295.5569465813828     
 Born           1   5.3463033989172806E-002
 Born           2   7.5819360083003915E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1296.0157833240430     
 Born           1   5.3452446863817234E-002
 Born           2   7.5691054158630100E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1296.3478816638835     
 Born           1   5.3447802520804534E-002
 Born           2   7.5614425845138826E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1294.7399334091781     
 Born           1   5.3384223130314337E-002
 Born           2   7.5509262566414464E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1287.5430251406769     
 Born           1   5.3118049121981994E-002
 Born           2   7.5140989179998277E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1274.7523084629950     
 Born           1   5.2644539464315583E-002
 Born           2   7.4485749317183269E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1256.6276330011040     
 Born           1   5.1972564076868268E-002
 Born           2   7.3555635494494738E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1233.5342585461283     
 Born           1   5.1114632694367078E-002
 Born           2   7.2367681545058285E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1205.9264196752295     
 Born           1   5.0086355848406837E-002
 Born           2   7.0943101895785322E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1174.3300408440866     
 Born           1   4.8905883824336638E-002
 Born           2   6.9306495824562035E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1139.3237093046205     
 Born           1   4.7593282290155553E-002
 Born           2   6.7484955209234985E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1101.5188140105099     
 Born           1   4.6169868619717579E-002
 Born           2   6.5507098952323191E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1061.5398764895340     
 Born           1   4.4657535622892881E-002
 Born           2   6.3402048438684013E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1020.0060847983367     
 Born           1   4.3078085769227822E-002
 Born           2   6.1198332591523935E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   977.51509403053137     
 Born           1   4.1452596404539611E-002
 Born           2   5.8922674279082252E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   934.63060412227196     
 Born           1   3.9800860390729005E-002
 Born           2   5.6598650594882231E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   891.87696668834803     
 Born           1   3.8141133386218114E-002
 Born           2   5.4245957352045986E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   849.74855635562892     
 Born           1   3.6491199457493829E-002
 Born           2   5.1884647752462447E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   808.74285440921517     
 Born           1   3.4872123878194772E-002
 Born           2   4.9550492689183232E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   769.39323471900286     
 Born           1   3.3309942728805823E-002
 Born           2   4.7298456325380437E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   732.23902376176386     
 Born           1   3.1830156793153236E-002
 Born           2   4.5176475804001480E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   697.74644170596525     
 Born           1   3.0453201364599586E-002
 Born           2   4.3214366697063112E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   666.25427172459911     
 Born           1   2.9193520044119858E-002
 Born           2   4.1429229873758550E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   637.96551378626145     
 Born           1   2.8059924919392177E-002
 Born           2   3.9829823246565361E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   612.96756050197007     
 Born           1   2.7056551960089104E-002
 Born           2   3.8418969421198905E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   591.26263184083939     
 Born           1   2.6184075208316591E-002
 Born           2   3.7195379160454768E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   572.79795460967478     
 Born           1   2.5440893949821231E-002
 Born           2   3.6155200074126627E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   557.49115793634792     
 Born           1   2.4824138740660567E-002
 Born           2   3.5293279137836105E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   545.24974834581496     
 Born           1   2.4330450693027809E-002
 Born           2   3.4604127765072667E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   535.98511611710285     
 Born           1   2.3956547560794218E-002
 Born           2   3.4082617570599711E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   529.62202812139606     
 Born           1   2.3699611071601456E-002
 Born           2   3.3724452830221743E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   526.10376149221679     
 Born           1   2.3557499007451774E-002
 Born           2   3.3526419733391168E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   523.57853373866362     
 Born           1   2.3455477582915468E-002
 Born           2   3.3384282269106347E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   516.71029570732730     
 Born           1   2.3177906309209215E-002
 Born           2   3.2997687520383699E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   505.87047902618804     
 Born           1   2.2739563645390575E-002
 Born           2   3.2387519669981824E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   493.22653125713515     
 Born           1   2.2227850423567848E-002
 Born           2   3.1675723327903220E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   481.21649308035251     
 Born           1   2.1741372410673050E-002
 Born           2   3.0999494574883840E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   472.29264526356121     
 Born           1   2.1379634587624822E-002
 Born           2   3.0496934004706466E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   463.78508418996319     
 Born           1   2.1034554828566962E-002
 Born           2   3.0017719410156353E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   469.31318803193619     
 Born           1   2.1250602272961158E-002
 Born           2   3.0318035445498696E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   465.29314702073259     
 Born           1   2.1070738349743462E-002
 Born           2   3.0068345365520763E-005
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   461.21821962671305     
 Born           1   2.0888075002534427E-002
 Born           2   2.9814086970742094E-005
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   457.08412288976609     
 Born           1   2.0702424900912245E-002
 Born           2   2.9555003621587897E-005
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   452.88644505595806     
 Born           1   2.0513595969389904E-002
 Born           2   2.9290835890086964E-005
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1294.6971225388593     
 Born           1   5.3544675719950204E-002
 Born           2   7.6392220682388592E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1294.7251505236352     
 Born           1   5.3528112707961532E-002
 Born           2   7.6298772461373641E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1294.8500276300363     
 Born           1   5.3504434074025504E-002
 Born           2   7.6151988315008930E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1295.1320411100594     
 Born           1   5.3480933082689537E-002
 Born           2   7.5981720237493455E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1295.5569465813828     
 Born           1   5.3463033989172806E-002
 Born           2   7.5819360083003915E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1296.0157833240430     
 Born           1   5.3452446863817234E-002
 Born           2   7.5691054158630100E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1296.3478816638835     
 Born           1   5.3447802520804534E-002
 Born           2   7.5614425845138826E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1294.7399334091781     
 Born           1   5.3384223130314337E-002
 Born           2   7.5509262566414464E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1287.5430251406769     
 Born           1   5.3118049121981994E-002
 Born           2   7.5140989179998277E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1274.7523084629950     
 Born           1   5.2644539464315583E-002
 Born           2   7.4485749317183269E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1256.6276330011040     
 Born           1   5.1972564076868268E-002
 Born           2   7.3555635494494738E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1233.5342585461283     
 Born           1   5.1114632694367078E-002
 Born           2   7.2367681545058285E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1205.9264196752295     
 Born           1   5.0086355848406837E-002
 Born           2   7.0943101895785322E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1174.3300408440866     
 Born           1   4.8905883824336638E-002
 Born           2   6.9306495824562035E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1139.3237093046205     
 Born           1   4.7593282290155553E-002
 Born           2   6.7484955209234985E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1101.5188140105099     
 Born           1   4.6169868619717579E-002
 Born           2   6.5507098952323191E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1061.5398764895340     
 Born           1   4.4657535622892881E-002
 Born           2   6.3402048438684013E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1020.0060847983367     
 Born           1   4.3078085769227822E-002
 Born           2   6.1198332591523935E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   977.51509403053137     
 Born           1   4.1452596404539611E-002
 Born           2   5.8922674279082252E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   934.63060412227196     
 Born           1   3.9800860390729005E-002
 Born           2   5.6598650594882231E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   891.87696668834803     
 Born           1   3.8141133386218114E-002
 Born           2   5.4245957352045986E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   849.74855635562892     
 Born           1   3.6491199457493829E-002
 Born           2   5.1884647752462447E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   808.74285440921517     
 Born           1   3.4872123878194772E-002
 Born           2   4.9550492689183232E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   769.39323471900286     
 Born           1   3.3309942728805823E-002
 Born           2   4.7298456325380437E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   732.23902376176386     
 Born           1   3.1830156793153236E-002
 Born           2   4.5176475804001480E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   697.74644170596525     
 Born           1   3.0453201364599586E-002
 Born           2   4.3214366697063112E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   666.25427172459911     
 Born           1   2.9193520044119858E-002
 Born           2   4.1429229873758550E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   637.96551378626145     
 Born           1   2.8059924919392177E-002
 Born           2   3.9829823246565361E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   612.96756050197007     
 Born           1   2.7056551960089104E-002
 Born           2   3.8418969421198905E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   591.26263184083939     
 Born           1   2.6184075208316591E-002
 Born           2   3.7195379160454768E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   572.79795460967478     
 Born           1   2.5440893949821231E-002
 Born           2   3.6155200074126627E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   557.49115793634792     
 Born           1   2.4824138740660567E-002
 Born           2   3.5293279137836105E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   545.24974834581496     
 Born           1   2.4330450693027809E-002
 Born           2   3.4604127765072667E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   535.98511611710285     
 Born           1   2.3956547560794218E-002
 Born           2   3.4082617570599711E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   529.62202812139606     
 Born           1   2.3699611071601456E-002
 Born           2   3.3724452830221743E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   526.10376149221679     
 Born           1   2.3557499007451774E-002
 Born           2   3.3526419733391168E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   523.57853373866362     
 Born           1   2.3455477582915468E-002
 Born           2   3.3384282269106347E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   516.71029570732730     
 Born           1   2.3177906309209215E-002
 Born           2   3.2997687520383699E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   505.87047902618804     
 Born           1   2.2739563645390575E-002
 Born           2   3.2387519669981824E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   493.22653125713515     
 Born           1   2.2227850423567848E-002
 Born           2   3.1675723327903220E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   481.21649308035251     
 Born           1   2.1741372410673050E-002
 Born           2   3.0999494574883840E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   472.29264526356121     
 Born           1   2.1379634587624822E-002
 Born           2   3.0496934004706466E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   463.78508418996319     
 Born           1   2.1034554828566962E-002
 Born           2   3.0017719410156353E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   469.31318803193619     
 Born           1   2.1250602272961158E-002
 Born           2   3.0318035445498696E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   465.29314702073259     
 Born           1   2.1070738349743462E-002
 Born           2   3.0068345365520763E-005
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   461.21821962671305     
 Born           1   2.0888075002534427E-002
 Born           2   2.9814086970742094E-005
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   457.08412288976609     
 Born           1   2.0702424900912245E-002
 Born           2   2.9555003621587897E-005
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   452.88644505595806     
 Born           1   2.0513595969389904E-002
 Born           2   2.9290835890086964E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1294.9263526606596     
 Born           1   5.2347824822723051E-002
 Born           2   8.7410505476287663E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1294.9543371949196     
 Born           1   5.2331425209973366E-002
 Born           2   8.7317635092049593E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1295.0790207689552     
 Born           1   5.2307938510697920E-002
 Born           2   8.7172308445215236E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1295.3605975430146     
 Born           1   5.2284550394009283E-002
 Born           2   8.7004664507864989E-005
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1295.7848459580648     
 Born           1   5.2266634167991807E-002
 Born           2   8.6845868697593473E-005
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1296.2429744124977     
 Born           1   5.2255935164163290E-002
 Born           2   8.6721217451921783E-005
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1296.5745609026087     
 Born           1   5.2251177637980685E-002
 Born           2   8.6647167115203795E-005
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1294.9666893925553     
 Born           1   5.2188946975837945E-002
 Born           2   8.6531765978196238E-005
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1287.7706784058450     
 Born           1   5.1928642225999834E-002
 Born           2   8.6117136767681980E-005
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1274.9815658030134     
 Born           1   5.1465575991163373E-002
 Born           2   8.5379328541884138E-005
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1256.8591848718982     
 Born           1   5.0808426429628788E-002
 Born           2   8.4331809424750305E-005
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1233.7687730454049     
 Born           1   4.9969432635976405E-002
 Born           2   8.2993565901408006E-005
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1206.1645385762663     
 Born           1   4.8963867184695288E-002
 Born           2   8.1388266096623835E-005
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1174.5723778312504     
 Born           1   4.7809487067271908E-002
 Born           2   7.9543386785926713E-005
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1139.5708506895191     
 Born           1   4.6525922642723545E-002
 Born           2   7.7489234356073491E-005
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1101.7713220980966     
 Born           1   4.5134028090463324E-002
 Born           2   7.5257885058106273E-005
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1061.7982955724030     
 Born           1   4.3655219451828431E-002
 Born           2   7.2882064078177414E-005
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1020.2709493565314     
 Born           1   4.2110822728320278E-002
 Born           2   7.0393956901475296E-005
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   977.78693765273488     
 Born           1   4.0521451846186607E-002
 Born           2   6.7823911099515756E-005
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   934.90996451368596     
 Born           1   3.8906459600862982E-002
 Born           2   6.5199033554045715E-005
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   892.16437263491537     
 Born           1   3.7283688295959648E-002
 Born           2   6.2542434894420686E-005
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   850.04445821494437     
 Born           1   3.5670516128498572E-002
 Born           2   5.9877533059801679E-005
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   809.04743449381658     
 Born           1   3.4087547889937557E-002
 Born           2   5.7243640421948282E-005
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   769.70612428952563     
 Born           1   3.2560264288839152E-002
 Born           2   5.4699825086130040E-005
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   732.55915677757889     
 Born           1   3.1113593088184316E-002
 Born           2   5.2298646619417285E-005
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   698.07219255955920     
 Born           1   2.9767481233554990E-002
 Born           2   5.0074304663902635E-005
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   666.58375859804050     
 Born           1   2.8536017690726473E-002
 Born           2   4.8047379171917072E-005
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   638.29689982244906     
 Born           1   2.7427798046267268E-002
 Born           2   4.6228996670148327E-005
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   613.29926884332690     
 Born           1   2.6446858798872305E-002
 Born           2   4.4623336312621953E-005
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   591.59346138881449     
 Born           1   2.5593860850132159E-002
 Born           2   4.3229674679163315E-005
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   573.12711568404291     
 Born           1   2.4867246357125412E-002
 Born           2   4.2044175878444241E-005
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   557.81825444269714     
 Born           1   2.4264219334282997E-002
 Born           2   4.1061367597601534E-005
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   545.57472935020360     
 Born           1   2.3781505540019687E-002
 Born           2   4.0275276613583652E-005
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   536.30821288727543     
 Born           1   2.3415904696393590E-002
 Born           2   3.9680251498030524E-005
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   529.94368629461098     
 Born           1   2.3164668479875541E-002
 Born           2   3.9271523855655026E-005
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   526.42457299959381     
 Born           1   2.3025707500606646E-002
 Born           2   3.9045509102432300E-005
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   523.89871485845345     
 Born           1   2.2925947439711263E-002
 Born           2   3.8883277264074832E-005
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   517.02866545606923     
 Born           1   2.2654525321713397E-002
 Born           2   3.8441984785719876E-005
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   506.18569799933709     
 Born           1   2.2225883115446550E-002
 Born           2   3.7745362263280387E-005
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   493.53761462761651     
 Born           1   2.1725477344487317E-002
 Born           2   3.6932532349790496E-005
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   481.52317932899359     
 Born           1   2.1249731712238578E-002
 Born           2   3.6160155691431819E-005
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   472.59576299665480     
 Born           1   2.0895962849996157E-002
 Born           2   3.5586046554702911E-005
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   464.08455703846420     
 Born           1   2.0558475639708848E-002
 Born           2   3.5038539906973728E-005
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   469.62003745642716     
 Born           1   2.0770066553587527E-002
 Born           2   3.5378570314398462E-005
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   465.60836961707491     
 Born           1   2.0594761078754006E-002
 Born           2   3.5087028388702872E-005
 CALCTMAT: IE=          46  ATOM:           2
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   461.54193210232768     
 Born           1   2.0416728542685031E-002
 Born           2   3.4790135400782380E-005
 CALCTMAT: IE=          47  ATOM:           2
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   457.41644208711551     
 Born           1   2.0235785901262109E-002
 Born           2   3.4487593144941194E-005
 CALCTMAT: IE=          48  ATOM:           2
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   453.22748709331677     
 Born           1   2.0051745444871340E-002
 Born           2   3.4179099480744164E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1294.9263526606596     
 Born           1   5.2347824822723051E-002
 Born           2   8.7410505476287663E-005
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1294.9543371949196     
 Born           1   5.2331425209973366E-002
 Born           2   8.7317635092049593E-005
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1295.0790207689552     
 Born           1   5.2307938510697920E-002
 Born           2   8.7172308445215236E-005
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1295.3605975430146     
 Born           1   5.2284550394009283E-002
 Born           2   8.7004664507864989E-005
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1295.7848459580648     
 Born           1   5.2266634167991807E-002
 Born           2   8.6845868697593473E-005
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1296.2429744124977     
 Born           1   5.2255935164163290E-002
 Born           2   8.6721217451921783E-005
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1296.5745609026087     
 Born           1   5.2251177637980685E-002
 Born           2   8.6647167115203795E-005
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1294.9666893925553     
 Born           1   5.2188946975837945E-002
 Born           2   8.6531765978196238E-005
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1287.7706784058450     
 Born           1   5.1928642225999834E-002
 Born           2   8.6117136767681980E-005
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1274.9815658030134     
 Born           1   5.1465575991163373E-002
 Born           2   8.5379328541884138E-005
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1256.8591848718982     
 Born           1   5.0808426429628788E-002
 Born           2   8.4331809424750305E-005
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1233.7687730454049     
 Born           1   4.9969432635976405E-002
 Born           2   8.2993565901408006E-005
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1206.1645385762663     
 Born           1   4.8963867184695288E-002
 Born           2   8.1388266096623835E-005
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1174.5723778312504     
 Born           1   4.7809487067271908E-002
 Born           2   7.9543386785926713E-005
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1139.5708506895191     
 Born           1   4.6525922642723545E-002
 Born           2   7.7489234356073491E-005
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1101.7713220980966     
 Born           1   4.5134028090463324E-002
 Born           2   7.5257885058106273E-005
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1061.7982955724030     
 Born           1   4.3655219451828431E-002
 Born           2   7.2882064078177414E-005
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1020.2709493565314     
 Born           1   4.2110822728320278E-002
 Born           2   7.0393956901475296E-005
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   977.78693765273488     
 Born           1   4.0521451846186607E-002
 Born           2   6.7823911099515756E-005
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   934.90996451368596     
 Born           1   3.8906459600862982E-002
 Born           2   6.5199033554045715E-005
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   892.16437263491537     
 Born           1   3.7283688295959648E-002
 Born           2   6.2542434894420686E-005
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   850.04445821494437     
 Born           1   3.5670516128498572E-002
 Born           2   5.9877533059801679E-005
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   809.04743449381658     
 Born           1   3.4087547889937557E-002
 Born           2   5.7243640421948282E-005
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   769.70612428952563     
 Born           1   3.2560264288839152E-002
 Born           2   5.4699825086130040E-005
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   732.55915677757889     
 Born           1   3.1113593088184316E-002
 Born           2   5.2298646619417285E-005
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   698.07219255955920     
 Born           1   2.9767481233554990E-002
 Born           2   5.0074304663902635E-005
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   666.58375859804050     
 Born           1   2.8536017690726473E-002
 Born           2   4.8047379171917072E-005
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   638.29689982244906     
 Born           1   2.7427798046267268E-002
 Born           2   4.6228996670148327E-005
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   613.29926884332690     
 Born           1   2.6446858798872305E-002
 Born           2   4.4623336312621953E-005
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   591.59346138881449     
 Born           1   2.5593860850132159E-002
 Born           2   4.3229674679163315E-005
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   573.12711568404291     
 Born           1   2.4867246357125412E-002
 Born           2   4.2044175878444241E-005
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   557.81825444269714     
 Born           1   2.4264219334282997E-002
 Born           2   4.1061367597601534E-005
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   545.57472935020360     
 Born           1   2.3781505540019687E-002
 Born           2   4.0275276613583652E-005
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   536.30821288727543     
 Born           1   2.3415904696393590E-002
 Born           2   3.9680251498030524E-005
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   529.94368629461098     
 Born           1   2.3164668479875541E-002
 Born           2   3.9271523855655026E-005
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   526.42457299959381     
 Born           1   2.3025707500606646E-002
 Born           2   3.9045509102432300E-005
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   523.89871485845345     
 Born           1   2.2925947439711263E-002
 Born           2   3.8883277264074832E-005
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   517.02866545606923     
 Born           1   2.2654525321713397E-002
 Born           2   3.8441984785719876E-005
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   506.18569799933709     
 Born           1   2.2225883115446550E-002
 Born           2   3.7745362263280387E-005
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   493.53761462761651     
 Born           1   2.1725477344487317E-002
 Born           2   3.6932532349790496E-005
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   481.52317932899359     
 Born           1   2.1249731712238578E-002
 Born           2   3.6160155691431819E-005
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   472.59576299665480     
 Born           1   2.0895962849996157E-002
 Born           2   3.5586046554702911E-005
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   464.08455703846420     
 Born           1   2.0558475639708848E-002
 Born           2   3.5038539906973728E-005
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   469.62003745642716     
 Born           1   2.0770066553587527E-002
 Born           2   3.5378570314398462E-005
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   465.60836961707491     
 Born           1   2.0594761078754006E-002
 Born           2   3.5087028388702872E-005
 CALCTMAT: IE=          46  ATOM:           2
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   461.54193210232768     
 Born           1   2.0416728542685031E-002
 Born           2   3.4790135400782380E-005
 CALCTMAT: IE=          47  ATOM:           2
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   457.41644208711551     
 Born           1   2.0235785901262109E-002
 Born           2   3.4487593144941194E-005
 CALCTMAT: IE=          48  ATOM:           2
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   453.22748709331677     
 Born           1   2.0051745444871340E-002
 Born           2   3.4179099480744164E-005
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1331.3397295517418     
 Born           1   4.1102444755276748     
 Born           2  0.14525276663756054     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1331.3648050338836     
 Born           1   4.1102038220960555     
 Born           2  0.14526331341690410     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1331.4765315592838     
 Born           1   4.1106185188328448     
 Born           2  0.14533043025233769     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1331.7288714735205     
 Born           1   4.1119089564767251     
 Born           2  0.14549354422910535     
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1332.1091328124992     
 Born           1   4.1140546692289783     
 Born           2  0.14574496272578180     
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1332.5198470685666     
 Born           1   4.1164666115841282     
 Born           2  0.14601812821092500     
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1332.8171710638242     
 Born           1   4.1182424377188633     
 Born           2  0.14621587975403399     
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1331.1944549200468     
 Born           1   4.1134455373020948     
 Born           2  0.14601105310544107     
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1323.9736490466742     
 Born           1   4.0910693397074871     
 Born           2  0.14491977467064884     
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1311.1410427238900     
 Born           1   4.0512173793243482     
 Born           2  0.14297339052379632     
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1292.9583559237533     
 Born           1   3.9945571076523754     
 Born           2  0.14019960826807898     
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1269.7935374868725     
 Born           1   3.9220279845262049     
 Born           2  0.13663722357093086     
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1242.1042973390474     
 Born           1   3.8347967779296726     
 Born           2  0.13233392504871538     
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1210.4207926232534     
 Born           1   3.7342108723731191     
 Born           2  0.12734403525077534     
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1175.3265714650770     
 Born           1   3.6217460467663805     
 Born           2  0.12172610603235000     
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1137.4386837009099     
 Born           1   3.4989510894492746     
 Born           2  0.11554073681483785     
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1097.3879816927611     
 Born           1   3.3673931531323138     
 Born           2  0.10884951083100201     
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1055.8006051258385     
 Born           1   3.2286113863025458     
 Born           2  0.10171742865532156     
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1013.2816512746839     
 Born           1   3.0840981190078915     
 Born           2   9.4225697044093032E-002
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   970.40234009587402     
 Born           1   2.9353649948840239     
 Born           2   8.6514910536811956E-002
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   927.69330390825257     
 Born           1   2.7842619673726321     
 Born           2   7.8907221692565671E-002
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   885.65013198785880     
 Born           1   2.6338750658234762     
 Born           2   7.2121007913500235E-002
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   844.75841373604305     
 Born           1   2.4896316350329690     
 Born           2   6.7120340956658850E-002
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   805.52009671046915     
 Born           1   2.3579234900480919     
 Born           2   6.4164216803194812E-002
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   768.43215744397207     
 Born           1   2.2425356500036164     
 Born           2   6.2696768510964784E-002
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   733.92615541552891     
 Born           1   2.1439209189471264     
 Born           2   6.2124790303796779E-002
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   702.32521758874668     
 Born           1   2.0607472960905313     
 Born           2   6.2075138876443343E-002
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   673.83613320265624     
 Born           1   1.9911476765271716     
 Born           2   6.2331364981557703E-002
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   648.56428910690852     
 Born           1   1.9332894283220754     
 Born           2   6.2761575609724396E-002
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   626.53774759972691     
 Born           1   1.8855717642903163     
 Born           2   6.3278764927719736E-002
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   607.73213855366578     
 Born           1   1.8466679123978793     
 Born           2   6.3821151395750633E-002
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   592.09242226592312     
 Born           1   1.8155111372054207     
 Born           2   6.4342462526207511E-002
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   579.55021707461071     
 Born           1   1.7912648553737105     
 Born           2   6.4807084084692740E-002
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   570.03673322531188     
 Born           1   1.7732921546466092     
 Born           2   6.5187637553656572E-002
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   563.49185947109970     
 Born           1   1.7611298920482461     
 Born           2   6.5463793091385933E-002
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   559.86921165536398     
 Born           1   1.7544671007849757     
 Born           2   6.5621752620610499E-002
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   557.26734726130269     
 Born           1   1.7497116565916397     
 Born           2   6.5737471129506786E-002
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   550.18332648808826     
 Born           1   1.7368888288435849     
 Born           2   6.6062260884152652E-002
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   538.98072357207161     
 Born           1   1.7169737754247145     
 Born           2   6.6605512371567102E-002
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   525.87836292645045     
 Born           1   1.6942244518934968     
 Born           2   6.7288507727706143E-002
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   513.39676532023918     
 Born           1   1.6730739265492929     
 Born           2   6.7988972644557652E-002
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   504.09916809835920     
 Born           1   1.6665122489986843     
 Born           2   6.8543753722155251E-002
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   495.21635576307591     
 Born           1   1.6759913160692326     
 Born           2   6.9101186933944264E-002
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   501.37400218845193     
 Born           1   1.6529111983173361     
 Born           2   6.8006909134489368E-002
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   497.95424373240519     
 Born           1   1.6237075298376207     
 Born           2   6.6811452070293501E-002
 CALCTMAT: IE=          46  ATOM:           3
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   494.48818149666749     
 Born           1   1.5947384495517742     
 Born           2   6.5624040011208695E-002
 CALCTMAT: IE=          47  ATOM:           3
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   490.97157034326699     
 Born           1   1.5681661012041928     
 Born           2   6.4446456354590384E-002
 CALCTMAT: IE=          48  ATOM:           3
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   487.39998439183444     
 Born           1   1.5425141144099508     
 Born           2   6.3280405731454145E-002
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1331.3397295517418     
 Born           1   4.1102444755276748     
 Born           2  0.14525276663756054     
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1331.3648050338836     
 Born           1   4.1102038220960555     
 Born           2  0.14526331341690410     
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1331.4765315592838     
 Born           1   4.1106185188328448     
 Born           2  0.14533043025233769     
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1331.7288714735205     
 Born           1   4.1119089564767251     
 Born           2  0.14549354422910535     
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1332.1091328124992     
 Born           1   4.1140546692289783     
 Born           2  0.14574496272578180     
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1332.5198470685666     
 Born           1   4.1164666115841282     
 Born           2  0.14601812821092500     
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1332.8171710638242     
 Born           1   4.1182424377188633     
 Born           2  0.14621587975403399     
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1331.1944549200468     
 Born           1   4.1134455373020948     
 Born           2  0.14601105310544107     
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1323.9736490466742     
 Born           1   4.0910693397074871     
 Born           2  0.14491977467064884     
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1311.1410427238900     
 Born           1   4.0512173793243482     
 Born           2  0.14297339052379632     
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1292.9583559237533     
 Born           1   3.9945571076523754     
 Born           2  0.14019960826807898     
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1269.7935374868725     
 Born           1   3.9220279845262049     
 Born           2  0.13663722357093086     
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1242.1042973390474     
 Born           1   3.8347967779296726     
 Born           2  0.13233392504871538     
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1210.4207926232534     
 Born           1   3.7342108723731191     
 Born           2  0.12734403525077534     
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1175.3265714650770     
 Born           1   3.6217460467663805     
 Born           2  0.12172610603235000     
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1137.4386837009099     
 Born           1   3.4989510894492746     
 Born           2  0.11554073681483785     
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1097.3879816927611     
 Born           1   3.3673931531323138     
 Born           2  0.10884951083100201     
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1055.8006051258385     
 Born           1   3.2286113863025458     
 Born           2  0.10171742865532156     
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1013.2816512746839     
 Born           1   3.0840981190078915     
 Born           2   9.4225697044093032E-002
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   970.40234009587402     
 Born           1   2.9353649948840239     
 Born           2   8.6514910536811956E-002
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   927.69330390825257     
 Born           1   2.7842619673726321     
 Born           2   7.8907221692565671E-002
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   885.65013198785880     
 Born           1   2.6338750658234762     
 Born           2   7.2121007913500235E-002
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   844.75841373604305     
 Born           1   2.4896316350329690     
 Born           2   6.7120340956658850E-002
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   805.52009671046915     
 Born           1   2.3579234900480919     
 Born           2   6.4164216803194812E-002
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   768.43215744397207     
 Born           1   2.2425356500036164     
 Born           2   6.2696768510964784E-002
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   733.92615541552891     
 Born           1   2.1439209189471264     
 Born           2   6.2124790303796779E-002
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   702.32521758874668     
 Born           1   2.0607472960905313     
 Born           2   6.2075138876443343E-002
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   673.83613320265624     
 Born           1   1.9911476765271716     
 Born           2   6.2331364981557703E-002
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   648.56428910690852     
 Born           1   1.9332894283220754     
 Born           2   6.2761575609724396E-002
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   626.53774759972691     
 Born           1   1.8855717642903163     
 Born           2   6.3278764927719736E-002
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   607.73213855366578     
 Born           1   1.8466679123978793     
 Born           2   6.3821151395750633E-002
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   592.09242226592312     
 Born           1   1.8155111372054207     
 Born           2   6.4342462526207511E-002
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   579.55021707461071     
 Born           1   1.7912648553737105     
 Born           2   6.4807084084692740E-002
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   570.03673322531188     
 Born           1   1.7732921546466092     
 Born           2   6.5187637553656572E-002
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   563.49185947109970     
 Born           1   1.7611298920482461     
 Born           2   6.5463793091385933E-002
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   559.86921165536398     
 Born           1   1.7544671007849757     
 Born           2   6.5621752620610499E-002
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   557.26734726130269     
 Born           1   1.7497116565916397     
 Born           2   6.5737471129506786E-002
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   550.18332648808826     
 Born           1   1.7368888288435849     
 Born           2   6.6062260884152652E-002
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   538.98072357207161     
 Born           1   1.7169737754247145     
 Born           2   6.6605512371567102E-002
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   525.87836292645045     
 Born           1   1.6942244518934968     
 Born           2   6.7288507727706143E-002
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   513.39676532023918     
 Born           1   1.6730739265492929     
 Born           2   6.7988972644557652E-002
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   504.09916809835920     
 Born           1   1.6665122489986843     
 Born           2   6.8543753722155251E-002
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   495.21635576307591     
 Born           1   1.6759913160692326     
 Born           2   6.9101186933944264E-002
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   501.37400218845193     
 Born           1   1.6529111983173361     
 Born           2   6.8006909134489368E-002
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   497.95424373240519     
 Born           1   1.6237075298376207     
 Born           2   6.6811452070293501E-002
 CALCTMAT: IE=          46  ATOM:           3
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   494.48818149666749     
 Born           1   1.5947384495517742     
 Born           2   6.5624040011208695E-002
 CALCTMAT: IE=          47  ATOM:           3
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   490.97157034326699     
 Born           1   1.5681661012041928     
 Born           2   6.4446456354590384E-002
 CALCTMAT: IE=          48  ATOM:           3
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   487.39998439183444     
 Born           1   1.5425141144099508     
 Born           2   6.3280405731454145E-002
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1623.9826761105787     
 Born           1  0.91784930910259654     
 Born           2   1.3376093645991981E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1623.8827167775844     
 Born           1  0.91765396771377383     
 Born           2   1.3372495148230017E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1623.4382170186868     
 Born           1  0.91693880093162727     
 Born           2   1.3360490215269909E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1622.4395591568300     
 Born           1  0.91542105852054034     
 Born           2   1.3335858787076250E-002
 CALCTMAT: IE=           5  ATOM:           4
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1620.9483246699381     
 Born           1  0.91320114590659585     
 Born           2   1.3300348751371661E-002
 CALCTMAT: IE=           6  ATOM:           4
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1619.3559447934558     
 Born           1  0.91084803862644637     
 Born           2   1.3262965923833584E-002
 CALCTMAT: IE=           7  ATOM:           4
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1618.2149010223700     
 Born           1  0.90916515993574654     
 Born           2   1.3236317958421964E-002
 CALCTMAT: IE=           8  ATOM:           4
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1616.5639016866089     
 Born           1  0.90909697554109437     
 Born           2   1.3238544596517902E-002
 CALCTMAT: IE=           9  ATOM:           4
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1610.8374019768780     
 Born           1  0.91070865664179179     
 Born           2   1.3278137694879647E-002
 CALCTMAT: IE=          10  ATOM:           4
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1600.7447272494230     
 Born           1  0.91373293155485447     
 Born           2   1.3351324785272695E-002
 CALCTMAT: IE=          11  ATOM:           4
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1586.6396562559207     
 Born           1  0.91838971790820023     
 Born           2   1.3461578488766305E-002
 CALCTMAT: IE=          12  ATOM:           4
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1569.0295779137034     
 Born           1  0.92500891410441810     
 Born           2   1.3614140843859177E-002
 CALCTMAT: IE=          13  ATOM:           4
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1548.5683254825583     
 Born           1  0.93404734025151204     
 Born           2   1.3816342040978462E-002
 CALCTMAT: IE=          14  ATOM:           4
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1526.0520449502833     
 Born           1  0.94611404971782120     
 Born           2   1.4078067074483757E-002
 CALCTMAT: IE=          15  ATOM:           4
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1502.4191364065009     
 Born           1  0.96200824140178587     
 Born           2   1.4412446967820134E-002
 CALCTMAT: IE=          16  ATOM:           4
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1478.7574743749162     
 Born           1  0.98277569214052929     
 Born           2   1.4836878726465422E-002
 CALCTMAT: IE=          17  ATOM:           4
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1456.3230893694717     
 Born           1   1.0097927163372826     
 Born           2   1.5374533615852478E-002
 CALCTMAT: IE=          18  ATOM:           4
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1436.5752410480259     
 Born           1   1.0448912049800467     
 Born           2   1.6056596445025630E-002
 CALCTMAT: IE=          19  ATOM:           4
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1421.2322305854552     
 Born           1   1.0905441479097244     
 Born           2   1.6925589189013678E-002
 CALCTMAT: IE=          20  ATOM:           4
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1412.3459010758297     
 Born           1   1.1501351503100574     
 Born           2   1.8040225160264892E-002
 CALCTMAT: IE=          21  ATOM:           4
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1412.3647152169542     
 Born           1   1.2283224708552758     
 Born           2   1.9482074689349694E-002
 CALCTMAT: IE=          22  ATOM:           4
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1424.0556439355705     
 Born           1   1.3314183521716174     
 Born           2   2.1362949425671695E-002
 CALCTMAT: IE=          23  ATOM:           4
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1449.8692052784597     
 Born           1   1.4673515049149790     
 Born           2   2.3826150435337416E-002
 CALCTMAT: IE=          24  ATOM:           4
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1489.7045774621752     
 Born           1   1.6437234969966359     
 Born           2   2.7016284936764331E-002
 CALCTMAT: IE=          25  ATOM:           4
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1534.8382325188063     
 Born           1   1.8598301622637421     
 Born           2   3.0945723855697636E-002
 CALCTMAT: IE=          26  ATOM:           4
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1555.5177431739512     
 Born           1   2.0848594142271639     
 Born           2   3.5118171214083560E-002
 CALCTMAT: IE=          27  ATOM:           4
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1493.9604006586078     
 Born           1   2.2295745556497617     
 Born           2   3.8013810976059381E-002
 CALCTMAT: IE=          28  ATOM:           4
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1309.9615252777310     
 Born           1   2.1888954113033274     
 Born           2   3.7762787761977938E-002
 CALCTMAT: IE=          29  ATOM:           4
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   1053.1688689647390     
 Born           1   1.9772867230474858     
 Born           2   3.4496606687190186E-002
 CALCTMAT: IE=          30  ATOM:           4
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   811.45132222673180     
 Born           1   1.7122478191236092     
 Born           2   3.0184885895356263E-002
 CALCTMAT: IE=          31  ATOM:           4
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   625.42224913050109     
 Born           1   1.4769716659907479     
 Born           2   2.6283284842528471E-002
 CALCTMAT: IE=          32  ATOM:           4
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   494.65105175944853     
 Born           1   1.2946206972019922     
 Born           2   2.3228946943207946E-002
 CALCTMAT: IE=          33  ATOM:           4
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   406.78028334489403     
 Born           1   1.1618615971850248     
 Born           2   2.0991598672772796E-002
 CALCTMAT: IE=          34  ATOM:           4
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   350.03190888911513     
 Born           1   1.0698116072226196     
 Born           2   1.9434060613455404E-002
 CALCTMAT: IE=          35  ATOM:           4
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   315.78725028315603     
 Born           1   1.0107761380433429     
 Born           2   1.8432512250400990E-002
 CALCTMAT: IE=          36  ATOM:           4
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   298.47004379406263     
 Born           1  0.97956219442069992     
 Born           2   1.7902128912897178E-002
 CALCTMAT: IE=          37  ATOM:           4
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   286.74047539790615     
 Born           1  0.95777108721794735     
 Born           2   1.7531513590206622E-002
 CALCTMAT: IE=          38  ATOM:           4
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   270.51318228725711     
 Born           1  0.90101943655897476     
 Born           2   1.6564960383976004E-002
 CALCTMAT: IE=          39  ATOM:           4
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.20547115543684     
 Born           1  0.81856070069262532     
 Born           2   1.5157035411631365E-002
 CALCTMAT: IE=          40  ATOM:           4
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.61996901120747     
 Born           1  0.73244025511450672     
 Born           2   1.3681848173100256E-002
 CALCTMAT: IE=          41  ATOM:           4
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   246.40132937354386     
 Born           1  0.65957625644858608     
 Born           2   1.2429615751856750E-002
 CALCTMAT: IE=          42  ATOM:           4
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   240.25338547145716     
 Born           1  0.61045436051984747     
 Born           2   1.1583062565017043E-002
 CALCTMAT: IE=          43  ATOM:           4
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   234.35888159639796     
 Born           1  0.56720931437441113     
 Born           2   1.0836063665519119E-002
 CALCTMAT: IE=          44  ATOM:           4
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   239.20580281665224     
 Born           1  0.61084252765994507     
 Born           2   1.1604075689889068E-002
 CALCTMAT: IE=          45  ATOM:           4
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   238.51767345223578     
 Born           1  0.62049589211604828     
 Born           2   1.1795421214032811E-002
 CALCTMAT: IE=          46  ATOM:           4
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.88337793226944     
 Born           1  0.62772659856219259     
 Born           2   1.1938953226423788E-002
 CALCTMAT: IE=          47  ATOM:           4
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.30302768365382     
 Born           1  0.63210261929515688     
 Born           2   1.2026295824196512E-002
 CALCTMAT: IE=          48  ATOM:           4
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.77675971712176     
 Born           1  0.63328108699704733     
 Born           2   1.2050814292459532E-002
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1623.9826761105787     
 Born           1  0.91784930910259654     
 Born           2   1.3376093645991981E-002
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1623.8827167775844     
 Born           1  0.91765396771377383     
 Born           2   1.3372495148230017E-002
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1623.4382170186868     
 Born           1  0.91693880093162727     
 Born           2   1.3360490215269909E-002
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1622.4395591568300     
 Born           1  0.91542105852054034     
 Born           2   1.3335858787076250E-002
 CALCTMAT: IE=           5  ATOM:           4
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1620.9483246699381     
 Born           1  0.91320114590659585     
 Born           2   1.3300348751371661E-002
 CALCTMAT: IE=           6  ATOM:           4
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1619.3559447934558     
 Born           1  0.91084803862644637     
 Born           2   1.3262965923833584E-002
 CALCTMAT: IE=           7  ATOM:           4
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1618.2149010223700     
 Born           1  0.90916515993574654     
 Born           2   1.3236317958421964E-002
 CALCTMAT: IE=           8  ATOM:           4
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1616.5639016866089     
 Born           1  0.90909697554109437     
 Born           2   1.3238544596517902E-002
 CALCTMAT: IE=           9  ATOM:           4
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1610.8374019768780     
 Born           1  0.91070865664179179     
 Born           2   1.3278137694879647E-002
 CALCTMAT: IE=          10  ATOM:           4
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1600.7447272494230     
 Born           1  0.91373293155485447     
 Born           2   1.3351324785272695E-002
 CALCTMAT: IE=          11  ATOM:           4
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1586.6396562559207     
 Born           1  0.91838971790820023     
 Born           2   1.3461578488766305E-002
 CALCTMAT: IE=          12  ATOM:           4
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1569.0295779137034     
 Born           1  0.92500891410441810     
 Born           2   1.3614140843859177E-002
 CALCTMAT: IE=          13  ATOM:           4
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1548.5683254825583     
 Born           1  0.93404734025151204     
 Born           2   1.3816342040978462E-002
 CALCTMAT: IE=          14  ATOM:           4
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1526.0520449502833     
 Born           1  0.94611404971782120     
 Born           2   1.4078067074483757E-002
 CALCTMAT: IE=          15  ATOM:           4
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1502.4191364065009     
 Born           1  0.96200824140178587     
 Born           2   1.4412446967820134E-002
 CALCTMAT: IE=          16  ATOM:           4
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1478.7574743749162     
 Born           1  0.98277569214052929     
 Born           2   1.4836878726465422E-002
 CALCTMAT: IE=          17  ATOM:           4
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1456.3230893694717     
 Born           1   1.0097927163372826     
 Born           2   1.5374533615852478E-002
 CALCTMAT: IE=          18  ATOM:           4
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1436.5752410480259     
 Born           1   1.0448912049800467     
 Born           2   1.6056596445025630E-002
 CALCTMAT: IE=          19  ATOM:           4
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1421.2322305854552     
 Born           1   1.0905441479097244     
 Born           2   1.6925589189013678E-002
 CALCTMAT: IE=          20  ATOM:           4
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1412.3459010758297     
 Born           1   1.1501351503100574     
 Born           2   1.8040225160264892E-002
 CALCTMAT: IE=          21  ATOM:           4
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1412.3647152169542     
 Born           1   1.2283224708552758     
 Born           2   1.9482074689349694E-002
 CALCTMAT: IE=          22  ATOM:           4
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1424.0556439355705     
 Born           1   1.3314183521716174     
 Born           2   2.1362949425671695E-002
 CALCTMAT: IE=          23  ATOM:           4
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1449.8692052784597     
 Born           1   1.4673515049149790     
 Born           2   2.3826150435337416E-002
 CALCTMAT: IE=          24  ATOM:           4
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1489.7045774621752     
 Born           1   1.6437234969966359     
 Born           2   2.7016284936764331E-002
 CALCTMAT: IE=          25  ATOM:           4
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1534.8382325188063     
 Born           1   1.8598301622637421     
 Born           2   3.0945723855697636E-002
 CALCTMAT: IE=          26  ATOM:           4
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1555.5177431739512     
 Born           1   2.0848594142271639     
 Born           2   3.5118171214083560E-002
 CALCTMAT: IE=          27  ATOM:           4
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1493.9604006586078     
 Born           1   2.2295745556497617     
 Born           2   3.8013810976059381E-002
 CALCTMAT: IE=          28  ATOM:           4
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1309.9615252777310     
 Born           1   2.1888954113033274     
 Born           2   3.7762787761977938E-002
 CALCTMAT: IE=          29  ATOM:           4
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   1053.1688689647390     
 Born           1   1.9772867230474858     
 Born           2   3.4496606687190186E-002
 CALCTMAT: IE=          30  ATOM:           4
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   811.45132222673180     
 Born           1   1.7122478191236092     
 Born           2   3.0184885895356263E-002
 CALCTMAT: IE=          31  ATOM:           4
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   625.42224913050109     
 Born           1   1.4769716659907479     
 Born           2   2.6283284842528471E-002
 CALCTMAT: IE=          32  ATOM:           4
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   494.65105175944853     
 Born           1   1.2946206972019922     
 Born           2   2.3228946943207946E-002
 CALCTMAT: IE=          33  ATOM:           4
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   406.78028334489403     
 Born           1   1.1618615971850248     
 Born           2   2.0991598672772796E-002
 CALCTMAT: IE=          34  ATOM:           4
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   350.03190888911513     
 Born           1   1.0698116072226196     
 Born           2   1.9434060613455404E-002
 CALCTMAT: IE=          35  ATOM:           4
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   315.78725028315603     
 Born           1   1.0107761380433429     
 Born           2   1.8432512250400990E-002
 CALCTMAT: IE=          36  ATOM:           4
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   298.47004379406263     
 Born           1  0.97956219442069992     
 Born           2   1.7902128912897178E-002
 CALCTMAT: IE=          37  ATOM:           4
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   286.74047539790615     
 Born           1  0.95777108721794735     
 Born           2   1.7531513590206622E-002
 CALCTMAT: IE=          38  ATOM:           4
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   270.51318228725711     
 Born           1  0.90101943655897476     
 Born           2   1.6564960383976004E-002
 CALCTMAT: IE=          39  ATOM:           4
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.20547115543684     
 Born           1  0.81856070069262532     
 Born           2   1.5157035411631365E-002
 CALCTMAT: IE=          40  ATOM:           4
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.61996901120747     
 Born           1  0.73244025511450672     
 Born           2   1.3681848173100256E-002
 CALCTMAT: IE=          41  ATOM:           4
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   246.40132937354386     
 Born           1  0.65957625644858608     
 Born           2   1.2429615751856750E-002
 CALCTMAT: IE=          42  ATOM:           4
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   240.25338547145716     
 Born           1  0.61045436051984747     
 Born           2   1.1583062565017043E-002
 CALCTMAT: IE=          43  ATOM:           4
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   234.35888159639796     
 Born           1  0.56720931437441113     
 Born           2   1.0836063665519119E-002
 CALCTMAT: IE=          44  ATOM:           4
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   239.20580281665224     
 Born           1  0.61084252765994507     
 Born           2   1.1604075689889068E-002
 CALCTMAT: IE=          45  ATOM:           4
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   238.51767345223578     
 Born           1  0.62049589211604828     
 Born           2   1.1795421214032811E-002
 CALCTMAT: IE=          46  ATOM:           4
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.88337793226944     
 Born           1  0.62772659856219259     
 Born           2   1.1938953226423788E-002
 CALCTMAT: IE=          47  ATOM:           4
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.30302768365382     
 Born           1  0.63210261929515688     
 Born           2   1.2026295824196512E-002
 CALCTMAT: IE=          48  ATOM:           4
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.77675971712176     
 Born           1  0.63328108699704733     
 Born           2   1.2050814292459532E-002
 atom:            5
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1639.0603214093417     
 Born           1   6.7670298503256884E-002
 Born           2   1.1036154028285389E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1638.9432823901916     
 Born           1   6.7654140958425160E-002
 Born           2   1.1032253837114858E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1638.4228987833603     
 Born           1   6.7597440888507485E-002
 Born           2   1.1020533499365893E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1637.2541465127167     
 Born           1   6.7478938424232082E-002
 Born           2   1.0997521396916612E-004
 CALCTMAT: IE=           5  ATOM:           5
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1635.5099333931335     
 Born           1   6.7306846336514056E-002
 Born           2   1.0965024315132940E-004
 CALCTMAT: IE=           6  ATOM:           5
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1633.6487523015546     
 Born           1   6.7125171593270139E-002
 Born           2   1.0931182377786400E-004
 CALCTMAT: IE=           7  ATOM:           5
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1632.3159413645246     
 Born           1   6.6995555071740043E-002
 Born           2   1.0907196544269963E-004
 CALCTMAT: IE=           8  ATOM:           5
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1630.6633905434344     
 Born           1   6.6980950552301521E-002
 Born           2   1.0907311471070046E-004
 CALCTMAT: IE=           9  ATOM:           5
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1625.1451959869394     
 Born           1   6.7065006644010286E-002
 Born           2   1.0934805214082615E-004
 CALCTMAT: IE=          10  ATOM:           5
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1615.4356349863992     
 Born           1   6.7225845109038743E-002
 Born           2   1.0985960035143947E-004
 CALCTMAT: IE=          11  ATOM:           5
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1601.9037041256777     
 Born           1   6.7480394814354569E-002
 Born           2   1.1063776917317907E-004
 CALCTMAT: IE=          12  ATOM:           5
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1585.0805879842139     
 Born           1   6.7854063275650814E-002
 Born           2   1.1172792631954837E-004
 CALCTMAT: IE=          13  ATOM:           5
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1565.6549685517084     
 Born           1   6.8382034654138169E-002
 Born           2   1.1319359898902433E-004
 CALCTMAT: IE=          14  ATOM:           5
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1544.4725974230769     
 Born           1   6.9111254239241582E-002
 Born           2   1.1512065622789026E-004
 CALCTMAT: IE=          15  ATOM:           5
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1522.5417866444845     
 Born           1   7.0103447290167528E-002
 Born           2   1.1762358764441401E-004
 CALCTMAT: IE=          16  ATOM:           5
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1501.0488823888543     
 Born           1   7.1439681715014525E-002
 Born           2   1.2085489612610566E-004
 CALCTMAT: IE=          17  ATOM:           5
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1481.3891154277953     
 Born           1   7.3227256684698691E-002
 Born           2   1.2501917674927651E-004
 CALCTMAT: IE=          18  ATOM:           5
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1465.2192003784369     
 Born           1   7.5610094362332930E-002
 Born           2   1.3039427054225858E-004
 CALCTMAT: IE=          19  ATOM:           5
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1454.5366894180577     
 Born           1   7.8784285067079712E-002
 Born           2   1.3736289975759504E-004
 CALCTMAT: IE=          20  ATOM:           5
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1451.7794030179007     
 Born           1   8.3020577931851983E-002
 Born           2   1.4645869841942630E-004
 CALCTMAT: IE=          21  ATOM:           5
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1459.8873739135117     
 Born           1   8.8693500235671199E-002
 Born           2   1.5842727408272827E-004
 CALCTMAT: IE=          22  ATOM:           5
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1482.0835073902026     
 Born           1   9.6304921025453183E-002
 Born           2   1.7428332355474423E-004
 CALCTMAT: IE=          23  ATOM:           5
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1520.5528613401532     
 Born           1  0.10644215111250249     
 Born           2   1.9525975232210696E-004
 CALCTMAT: IE=          24  ATOM:           5
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1571.7930296684021     
 Born           1  0.11945538576968698     
 Born           2   2.2223535490337941E-004
 CALCTMAT: IE=          25  ATOM:           5
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1614.2296701166126     
 Born           1  0.13428918327329734     
 Born           2   2.5351235872715487E-004
 CALCTMAT: IE=          26  ATOM:           5
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1589.6605218341870     
 Born           1  0.14599429715299247     
 Born           2   2.7986395251391311E-004
 CALCTMAT: IE=          27  ATOM:           5
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1426.1820107483950     
 Born           1  0.14579015797842879     
 Born           2   2.8396042597743978E-004
 CALCTMAT: IE=          28  ATOM:           5
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1145.7741999121195     
 Born           1  0.13125352705200199     
 Born           2   2.5971214115335235E-004
 CALCTMAT: IE=          29  ATOM:           5
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   860.66675493567971     
 Born           1  0.11093252949037295     
 Born           2   2.2278531320572885E-004
 CALCTMAT: IE=          30  ATOM:           5
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   638.37737654781643     
 Born           1   9.2562808519927528E-002
 Born           2   1.8845261035177021E-004
 CALCTMAT: IE=          31  ATOM:           5
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   483.61144289936004     
 Born           1   7.8388287141033769E-002
 Born           2   1.6158685897926258E-004
 CALCTMAT: IE=          32  ATOM:           5
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   380.85387872829790     
 Born           1   6.8066517144755784E-002
 Born           2   1.4185787064476468E-004
 CALCTMAT: IE=          33  ATOM:           5
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   314.67807773896436     
 Born           1   6.0759190975970732E-002
 Born           2   1.2781196850811613E-004
 CALCTMAT: IE=          34  ATOM:           5
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.35818697299044     
 Born           1   5.5756071958515278E-002
 Born           2   1.1815751377901502E-004
 CALCTMAT: IE=          35  ATOM:           5
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.84846120332992     
 Born           1   5.2565381506135336E-002
 Born           2   1.1198407555890422E-004
 CALCTMAT: IE=          36  ATOM:           5
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.34721869557154     
 Born           1   5.0882396068417907E-002
 Born           2   1.0872248499526367E-004
 CALCTMAT: IE=          37  ATOM:           5
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.54856325574929     
 Born           1   4.9708739020801938E-002
 Born           2   1.0644574233940620E-004
 CALCTMAT: IE=          38  ATOM:           5
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.64215730086926     
 Born           1   4.6655669530011629E-002
 Born           2   1.0051439382818428E-004
 CALCTMAT: IE=          39  ATOM:           5
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.85610611239986     
 Born           1   4.2223994081850194E-002
 Born           2   9.1881000595237899E-005
 CALCTMAT: IE=          40  ATOM:           5
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.70903998847771     
 Born           1   3.7593388981770975E-002
 Born           2   8.2827255271019029E-005
 CALCTMAT: IE=          41  ATOM:           5
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.95673392593139     
 Born           1   3.3668130179372029E-002
 Born           2   7.5123029540607759E-005
 CALCTMAT: IE=          42  ATOM:           5
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.41416442227018     
 Born           1   3.1015845329543830E-002
 Born           2   6.9899892860534235E-005
 CALCTMAT: IE=          43  ATOM:           5
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   233.14644039221440     
 Born           1   2.8675884092054307E-002
 Born           2   6.5278686233426658E-005
 CALCTMAT: IE=          44  ATOM:           5
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.45097284923077     
 Born           1   3.0923018826915748E-002
 Born           2   6.9843487590927949E-005
 CALCTMAT: IE=          45  ATOM:           5
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   238.02611833383955     
 Born           1   3.1235741606581990E-002
 Born           2   7.0675691318729052E-005
 CALCTMAT: IE=          46  ATOM:           5
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.66478251473802     
 Born           1   3.1450407519053945E-002
 Born           2   7.1257682742416326E-005
 CALCTMAT: IE=          47  ATOM:           5
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.36676261763972     
 Born           1   3.1553286330541698E-002
 Born           2   7.1556096922454604E-005
 CALCTMAT: IE=          48  ATOM:           5
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   237.13174130631245     
 Born           1   3.1534068342356475E-002
 Born           2   7.1546039105992827E-005
 atom:            5
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1639.0603214093417     
 Born           1   6.7670298503256884E-002
 Born           2   1.1036154028285389E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1638.9432823901916     
 Born           1   6.7654140958425160E-002
 Born           2   1.1032253837114858E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1638.4228987833603     
 Born           1   6.7597440888507485E-002
 Born           2   1.1020533499365893E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1637.2541465127167     
 Born           1   6.7478938424232082E-002
 Born           2   1.0997521396916612E-004
 CALCTMAT: IE=           5  ATOM:           5
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1635.5099333931335     
 Born           1   6.7306846336514056E-002
 Born           2   1.0965024315132940E-004
 CALCTMAT: IE=           6  ATOM:           5
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1633.6487523015546     
 Born           1   6.7125171593270139E-002
 Born           2   1.0931182377786400E-004
 CALCTMAT: IE=           7  ATOM:           5
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1632.3159413645246     
 Born           1   6.6995555071740043E-002
 Born           2   1.0907196544269963E-004
 CALCTMAT: IE=           8  ATOM:           5
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1630.6633905434344     
 Born           1   6.6980950552301521E-002
 Born           2   1.0907311471070046E-004
 CALCTMAT: IE=           9  ATOM:           5
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1625.1451959869394     
 Born           1   6.7065006644010286E-002
 Born           2   1.0934805214082615E-004
 CALCTMAT: IE=          10  ATOM:           5
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1615.4356349863992     
 Born           1   6.7225845109038743E-002
 Born           2   1.0985960035143947E-004
 CALCTMAT: IE=          11  ATOM:           5
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1601.9037041256777     
 Born           1   6.7480394814354569E-002
 Born           2   1.1063776917317907E-004
 CALCTMAT: IE=          12  ATOM:           5
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1585.0805879842139     
 Born           1   6.7854063275650814E-002
 Born           2   1.1172792631954837E-004
 CALCTMAT: IE=          13  ATOM:           5
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1565.6549685517084     
 Born           1   6.8382034654138169E-002
 Born           2   1.1319359898902433E-004
 CALCTMAT: IE=          14  ATOM:           5
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1544.4725974230769     
 Born           1   6.9111254239241582E-002
 Born           2   1.1512065622789026E-004
 CALCTMAT: IE=          15  ATOM:           5
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1522.5417866444845     
 Born           1   7.0103447290167528E-002
 Born           2   1.1762358764441401E-004
 CALCTMAT: IE=          16  ATOM:           5
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1501.0488823888543     
 Born           1   7.1439681715014525E-002
 Born           2   1.2085489612610566E-004
 CALCTMAT: IE=          17  ATOM:           5
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1481.3891154277953     
 Born           1   7.3227256684698691E-002
 Born           2   1.2501917674927651E-004
 CALCTMAT: IE=          18  ATOM:           5
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1465.2192003784369     
 Born           1   7.5610094362332930E-002
 Born           2   1.3039427054225858E-004
 CALCTMAT: IE=          19  ATOM:           5
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1454.5366894180577     
 Born           1   7.8784285067079712E-002
 Born           2   1.3736289975759504E-004
 CALCTMAT: IE=          20  ATOM:           5
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1451.7794030179007     
 Born           1   8.3020577931851983E-002
 Born           2   1.4645869841942630E-004
 CALCTMAT: IE=          21  ATOM:           5
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1459.8873739135117     
 Born           1   8.8693500235671199E-002
 Born           2   1.5842727408272827E-004
 CALCTMAT: IE=          22  ATOM:           5
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1482.0835073902026     
 Born           1   9.6304921025453183E-002
 Born           2   1.7428332355474423E-004
 CALCTMAT: IE=          23  ATOM:           5
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1520.5528613401532     
 Born           1  0.10644215111250249     
 Born           2   1.9525975232210696E-004
 CALCTMAT: IE=          24  ATOM:           5
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1571.7930296684021     
 Born           1  0.11945538576968698     
 Born           2   2.2223535490337941E-004
 CALCTMAT: IE=          25  ATOM:           5
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1614.2296701166126     
 Born           1  0.13428918327329734     
 Born           2   2.5351235872715487E-004
 CALCTMAT: IE=          26  ATOM:           5
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1589.6605218341870     
 Born           1  0.14599429715299247     
 Born           2   2.7986395251391311E-004
 CALCTMAT: IE=          27  ATOM:           5
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1426.1820107483950     
 Born           1  0.14579015797842879     
 Born           2   2.8396042597743978E-004
 CALCTMAT: IE=          28  ATOM:           5
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1145.7741999121195     
 Born           1  0.13125352705200199     
 Born           2   2.5971214115335235E-004
 CALCTMAT: IE=          29  ATOM:           5
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   860.66675493567971     
 Born           1  0.11093252949037295     
 Born           2   2.2278531320572885E-004
 CALCTMAT: IE=          30  ATOM:           5
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   638.37737654781643     
 Born           1   9.2562808519927528E-002
 Born           2   1.8845261035177021E-004
 CALCTMAT: IE=          31  ATOM:           5
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   483.61144289936004     
 Born           1   7.8388287141033769E-002
 Born           2   1.6158685897926258E-004
 CALCTMAT: IE=          32  ATOM:           5
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   380.85387872829790     
 Born           1   6.8066517144755784E-002
 Born           2   1.4185787064476468E-004
 CALCTMAT: IE=          33  ATOM:           5
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   314.67807773896436     
 Born           1   6.0759190975970732E-002
 Born           2   1.2781196850811613E-004
 CALCTMAT: IE=          34  ATOM:           5
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.35818697299044     
 Born           1   5.5756071958515278E-002
 Born           2   1.1815751377901502E-004
 CALCTMAT: IE=          35  ATOM:           5
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.84846120332992     
 Born           1   5.2565381506135336E-002
 Born           2   1.1198407555890422E-004
 CALCTMAT: IE=          36  ATOM:           5
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.34721869557154     
 Born           1   5.0882396068417907E-002
 Born           2   1.0872248499526367E-004
 CALCTMAT: IE=          37  ATOM:           5
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.54856325574929     
 Born           1   4.9708739020801938E-002
 Born           2   1.0644574233940620E-004
 CALCTMAT: IE=          38  ATOM:           5
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.64215730086926     
 Born           1   4.6655669530011629E-002
 Born           2   1.0051439382818428E-004
 CALCTMAT: IE=          39  ATOM:           5
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.85610611239986     
 Born           1   4.2223994081850194E-002
 Born           2   9.1881000595237899E-005
 CALCTMAT: IE=          40  ATOM:           5
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.70903998847771     
 Born           1   3.7593388981770975E-002
 Born           2   8.2827255271019029E-005
 CALCTMAT: IE=          41  ATOM:           5
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.95673392593139     
 Born           1   3.3668130179372029E-002
 Born           2   7.5123029540607759E-005
 CALCTMAT: IE=          42  ATOM:           5
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.41416442227018     
 Born           1   3.1015845329543830E-002
 Born           2   6.9899892860534235E-005
 CALCTMAT: IE=          43  ATOM:           5
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   233.14644039221440     
 Born           1   2.8675884092054307E-002
 Born           2   6.5278686233426658E-005
 CALCTMAT: IE=          44  ATOM:           5
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.45097284923077     
 Born           1   3.0923018826915748E-002
 Born           2   6.9843487590927949E-005
 CALCTMAT: IE=          45  ATOM:           5
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   238.02611833383955     
 Born           1   3.1235741606581990E-002
 Born           2   7.0675691318729052E-005
 CALCTMAT: IE=          46  ATOM:           5
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.66478251473802     
 Born           1   3.1450407519053945E-002
 Born           2   7.1257682742416326E-005
 CALCTMAT: IE=          47  ATOM:           5
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.36676261763972     
 Born           1   3.1553286330541698E-002
 Born           2   7.1556096922454604E-005
 CALCTMAT: IE=          48  ATOM:           5
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   237.13174130631245     
 Born           1   3.1534068342356475E-002
 Born           2   7.1546039105992827E-005
 atom:            6
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1638.4149319397316     
 Born           1   6.7277107079678086E-002
 Born           2   1.0981736091947762E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1638.2979446292225     
 Born           1   6.7260978879967681E-002
 Born           2   1.0977771061071500E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1637.7777920612014     
 Born           1   6.7204678720644034E-002
 Born           2   1.0965998256244735E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1636.6095654331666     
 Born           1   6.7087237709752098E-002
 Born           2   1.0943008994500201E-004
 CALCTMAT: IE=           5  ATOM:           6
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1634.8661542124939     
 Born           1   6.6916831170174551E-002
 Born           2   1.0910628423944453E-004
 CALCTMAT: IE=           6  ATOM:           6
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1633.0058520077364     
 Born           1   6.6737012785316532E-002
 Born           2   1.0876952629867043E-004
 CALCTMAT: IE=           7  ATOM:           6
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1631.6736852928234     
 Born           1   6.6608749088225741E-002
 Born           2   1.0853100624274227E-004
 CALCTMAT: IE=           8  ATOM:           6
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1630.0212936881032     
 Born           1   6.6593406511026271E-002
 Born           2   1.0853012595958294E-004
 CALCTMAT: IE=           9  ATOM:           6
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1624.5030429718572     
 Born           1   6.6672772294382468E-002
 Born           2   1.0879480086266647E-004
 CALCTMAT: IE=          10  ATOM:           6
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1614.7933389412051     
 Born           1   6.6825075516259852E-002
 Born           2   1.0928769820323623E-004
 CALCTMAT: IE=          11  ATOM:           6
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1601.2611076155565     
 Born           1   6.7067067850406795E-002
 Born           2   1.1003848297086825E-004
 CALCTMAT: IE=          12  ATOM:           6
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1584.4374350325420     
 Born           1   6.7423882194804011E-002
 Born           2   1.1109198566639857E-004
 CALCTMAT: IE=          13  ATOM:           6
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1565.0108808938730     
 Born           1   6.7930303413296214E-002
 Born           2   1.1251094703369233E-004
 CALCTMAT: IE=          14  ATOM:           6
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1543.8270573596512     
 Born           1   6.8632714112552909E-002
 Born           2   1.1438011882275178E-004
 CALCTMAT: IE=          15  ATOM:           6
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1521.8941299672772     
 Born           1   6.9592056916715148E-002
 Born           2   1.1681242386871746E-004
 CALCTMAT: IE=          16  ATOM:           6
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1500.3983063889254     
 Born           1   7.0888314232105329E-002
 Born           2   1.1995817373130828E-004
 CALCTMAT: IE=          17  ATOM:           6
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1480.7347083559303     
 Born           1   7.2627274050963142E-002
 Born           2   1.2401888644825255E-004
 CALCTMAT: IE=          18  ATOM:           6
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1464.5599969538762     
 Born           1   7.4950737187913771E-002
 Born           2   1.2926804410150422E-004
 CALCTMAT: IE=          19  ATOM:           6
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1453.8717404952156     
 Born           1   7.8051781856968455E-002
 Born           2   1.3608211484303890E-004
 CALCTMAT: IE=          20  ATOM:           6
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1451.1077738242107     
 Born           1   8.2196827228174854E-002
 Born           2   1.4498562925761279E-004
 CALCTMAT: IE=          21  ATOM:           6
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1459.2077000059708     
 Born           1   8.7754125119973006E-002
 Born           2   1.5671081038179756E-004
 CALCTMAT: IE=          22  ATOM:           6
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1481.3916839250392     
 Born           1   9.5216531812199093E-002
 Born           2   1.7225294558800321E-004
 CALCTMAT: IE=          23  ATOM:           6
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1519.8327423860553     
 Born           1  0.10515913862992209     
 Born           2   1.9281886147527719E-004
 CALCTMAT: IE=          24  ATOM:           6
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1570.9840287726749     
 Born           1  0.11791852902772784     
 Born           2   2.1925905885823377E-004
 CALCTMAT: IE=          25  ATOM:           6
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1613.1399471573493     
 Born           1  0.13243511027735078     
 Born           2   2.4986850488563556E-004
 CALCTMAT: IE=          26  ATOM:           6
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1587.8807712976436     
 Born           1  0.14380126616890238     
 Born           2   2.7550971775145723E-004
 CALCTMAT: IE=          27  ATOM:           6
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1423.4380515922880     
 Born           1  0.14337424457884601     
 Born           2   2.7913293908746650E-004
 CALCTMAT: IE=          28  ATOM:           6
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1142.5651239491867     
 Born           1  0.12886809639487559     
 Born           2   2.5491531942371028E-004
 CALCTMAT: IE=          29  ATOM:           6
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   857.70666487988535     
 Born           1  0.10876586909436377     
 Born           2   2.1839384256681311E-004
 CALCTMAT: IE=          30  ATOM:           6
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   635.93961707917174     
 Born           1   9.0652902454482959E-002
 Born           2   1.8454893013614303E-004
 CALCTMAT: IE=          31  ATOM:           6
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   481.67972337372930     
 Born           1   7.6698096399651236E-002
 Born           2   1.5810519940619291E-004
 CALCTMAT: IE=          32  ATOM:           6
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   379.33834787318318     
 Born           1   6.6544682405229733E-002
 Born           2   1.3870183645169553E-004
 CALCTMAT: IE=          33  ATOM:           6
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   313.48778416249303     
 Born           1   5.9360008790988121E-002
 Born           2   1.2489431219225446E-004
 CALCTMAT: IE=          34  ATOM:           6
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.16552361832868     
 Born           1   5.4442350092745527E-002
 Born           2   1.1540651785329579E-004
 CALCTMAT: IE=          35  ATOM:           6
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.65960678553824     
 Born           1   5.1306760669293162E-002
 Born           2   1.0934078315430185E-004
 CALCTMAT: IE=          36  ATOM:           6
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.16047759149836     
 Born           1   4.9653024264852644E-002
 Born           2   1.0613644423148577E-004
 CALCTMAT: IE=          37  ATOM:           6
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.36334176794668     
 Born           1   4.8499839909205526E-002
 Born           2   1.0389980773602201E-004
 CALCTMAT: IE=          38  ATOM:           6
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.46107892950073     
 Born           1   4.5500317940679366E-002
 Born           2   9.8073489758554452E-005
 CALCTMAT: IE=          39  ATOM:           6
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.68158785331417     
 Born           1   4.1147131413274113E-002
 Born           2   8.9594395032902043E-005
 CALCTMAT: IE=          40  ATOM:           6
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.54218660126554     
 Born           1   3.6599552478412185E-002
 Born           2   8.0704328534816246E-005
 CALCTMAT: IE=          41  ATOM:           6
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.79715058447346     
 Born           1   3.2745562299443531E-002
 Born           2   7.3140992729868695E-005
 CALCTMAT: IE=          42  ATOM:           6
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.25996225709721     
 Born           1   3.0141951099367726E-002
 Born           2   6.8014291426710973E-005
 CALCTMAT: IE=          43  ATOM:           6
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   232.99734217025096     
 Born           1   2.7845321763972242E-002
 Born           2   6.3479085427618016E-005
 CALCTMAT: IE=          44  ATOM:           6
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.29697491018914     
 Born           1   3.0044817177627962E-002
 Born           2   6.7950377071119512E-005
 CALCTMAT: IE=          45  ATOM:           6
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.87133228561046     
 Born           1   3.0341402412664600E-002
 Born           2   6.8752424240786593E-005
 CALCTMAT: IE=          46  ATOM:           6
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.50920394422445     
 Born           1   3.0544253892627729E-002
 Born           2   6.9312530008047531E-005
 CALCTMAT: IE=          47  ATOM:           6
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.21039465319822     
 Born           1   3.0640193967046852E-002
 Born           2   6.9598419718232439E-005
 CALCTMAT: IE=          48  ATOM:           6
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.97459614634838     
 Born           1   3.0619324315650221E-002
 Born           2   6.9586017519382112E-005
 atom:            6
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1        (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1638.4149319397316     
 Born           1   6.7277107079678086E-002
 Born           2   1.0981736091947762E-004
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2        (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1638.2979446292225     
 Born           1   6.7260978879967681E-002
 Born           2   1.0977771061071500E-004
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3        (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1637.7777920612014     
 Born           1   6.7204678720644034E-002
 Born           2   1.0965998256244735E-004
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4        (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1636.6095654331666     
 Born           1   6.7087237709752098E-002
 Born           2   1.0943008994500201E-004
 CALCTMAT: IE=           5  ATOM:           6
 energy:           5        (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1634.8661542124939     
 Born           1   6.6916831170174551E-002
 Born           2   1.0910628423944453E-004
 CALCTMAT: IE=           6  ATOM:           6
 energy:           6             (-0.50000000000000000,0.10395779533925738)
 Born           0   1633.0058520077364     
 Born           1   6.6737012785316532E-002
 Born           2   1.0876952629867043E-004
 CALCTMAT: IE=           7  ATOM:           6
 energy:           7             (-0.50000000000000000,0.11634874133805241)
 Born           0   1631.6736852928234     
 Born           1   6.6608749088225741E-002
 Born           2   1.0853100624274227E-004
 CALCTMAT: IE=           8  ATOM:           6
 energy:           8             (-0.49838346345896484,0.11938665950845724)
 Born           0   1630.0212936881032     
 Born           1   6.6593406511026271E-002
 Born           2   1.0853012595958294E-004
 CALCTMAT: IE=           9  ATOM:           6
 energy:           9             (-0.49150268395715341,0.11938665950845724)
 Born           0   1624.5030429718572     
 Born           1   6.6672772294382468E-002
 Born           2   1.0879480086266647E-004
 CALCTMAT: IE=          10  ATOM:           6
 energy:          10             (-0.47920548273144253,0.11938665950845724)
 Born           0   1614.7933389412051     
 Born           1   6.6825075516259852E-002
 Born           2   1.0928769820323623E-004
 CALCTMAT: IE=          11  ATOM:           6
 energy:          11             (-0.46162842402187859,0.11938665950845724)
 Born           0   1601.2611076155565     
 Born           1   6.7067067850406795E-002
 Born           2   1.1003848297086825E-004
 CALCTMAT: IE=          12  ATOM:           6
 energy:          12             (-0.43897032212201870,0.11938665950845724)
 Born           0   1584.4374350325420     
 Born           1   6.7423882194804011E-002
 Born           2   1.1109198566639857E-004
 CALCTMAT: IE=          13  ATOM:           6
 energy:          13             (-0.41148782041259319,0.11938665950845724)
 Born           0   1565.0108808938730     
 Born           1   6.7930303413296214E-002
 Born           2   1.1251094703369233E-004
 CALCTMAT: IE=          14  ATOM:           6
 energy:          14             (-0.37949227905708949,0.11938665950845724)
 Born           0   1543.8270573596512     
 Born           1   6.8632714112552909E-002
 Born           2   1.1438011882275178E-004
 CALCTMAT: IE=          15  ATOM:           6
 energy:          15             (-0.34334620893157530,0.11938665950845724)
 Born           0   1521.8941299672772     
 Born           1   6.9592056916715148E-002
 Born           2   1.1681242386871746E-004
 CALCTMAT: IE=          16  ATOM:           6
 energy:          16             (-0.30345915402623247,0.11938665950845724)
 Born           0   1500.3983063889254     
 Born           1   7.0888314232105329E-002
 Born           2   1.1995817373130828E-004
 CALCTMAT: IE=          17  ATOM:           6
 energy:          17             (-0.26028304773648575,0.11938665950845724)
 Born           0   1480.7347083559303     
 Born           1   7.2627274050963142E-002
 Born           2   1.2401888644825255E-004
 CALCTMAT: IE=          18  ATOM:           6
 energy:          18             (-0.21430709094126923,0.11938665950845724)
 Born           0   1464.5599969538762     
 Born           1   7.4950737187913771E-002
 Born           2   1.2926804410150422E-004
 CALCTMAT: IE=          19  ATOM:           6
 energy:          19             (-0.16605220857258540,0.11938665950845724)
 Born           0   1453.8717404952156     
 Born           1   7.8051781856968455E-002
 Born           2   1.3608211484303890E-004
 CALCTMAT: IE=          20  ATOM:           6
 energy:          20             (-0.11606514704197685,0.11938665950845724)
 Born           0   1451.1077738242107     
 Born           1   8.2196827228174854E-002
 Born           2   1.4498562925761279E-004
 CALCTMAT: IE=          21  ATOM:           6
 energy:          21        (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   1459.2077000059708     
 Born           1   8.7754125119973006E-002
 Born           2   1.5671081038179756E-004
 CALCTMAT: IE=          22  ATOM:           6
 energy:          22        (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   1481.3916839250392     
 Born           1   9.5216531812199093E-002
 Born           2   1.7225294558800321E-004
 CALCTMAT: IE=          23  ATOM:           6
 energy:          23         (3.85659048598406690E-002,0.11938665950845724)
 Born           0   1519.8327423860553     
 Born           1  0.10515913862992209     
 Born           2   1.9281886147527719E-004
 CALCTMAT: IE=          24  ATOM:           6
 energy:          24         (8.97187726678718156E-002,0.11938665950845724)
 Born           0   1570.9840287726749     
 Born           1  0.11791852902772784     
 Born           2   2.1925905885823377E-004
 CALCTMAT: IE=          25  ATOM:           6
 energy:          25              (0.13970583419848037,0.11938665950845724)
 Born           0   1613.1399471573493     
 Born           1  0.13243511027735078     
 Born           2   2.4986850488563556E-004
 CALCTMAT: IE=          26  ATOM:           6
 energy:          26              (0.18796071656716426,0.11938665950845724)
 Born           0   1587.8807712976436     
 Born           1  0.14380126616890238     
 Born           2   2.7550971775145723E-004
 CALCTMAT: IE=          27  ATOM:           6
 energy:          27              (0.23393667336238066,0.11938665950845724)
 Born           0   1423.4380515922880     
 Born           1  0.14337424457884601     
 Born           2   2.7913293908746650E-004
 CALCTMAT: IE=          28  ATOM:           6
 energy:          28              (0.27711277965212738,0.11938665950845724)
 Born           0   1142.5651239491867     
 Born           1  0.12886809639487559     
 Born           2   2.5491531942371028E-004
 CALCTMAT: IE=          29  ATOM:           6
 energy:          29              (0.31699983455747027,0.11938665950845724)
 Born           0   857.70666487988535     
 Born           1  0.10876586909436377     
 Born           2   2.1839384256681311E-004
 CALCTMAT: IE=          30  ATOM:           6
 energy:          30              (0.35314590468298446,0.11938665950845724)
 Born           0   635.93961707917174     
 Born           1   9.0652902454482959E-002
 Born           2   1.8454893013614303E-004
 CALCTMAT: IE=          31  ATOM:           6
 energy:          31              (0.38514144603848810,0.11938665950845724)
 Born           0   481.67972337372930     
 Born           1   7.6698096399651236E-002
 Born           2   1.5810519940619291E-004
 CALCTMAT: IE=          32  ATOM:           6
 energy:          32              (0.41262394774791372,0.11938665950845724)
 Born           0   379.33834787318318     
 Born           1   6.6544682405229733E-002
 Born           2   1.3870183645169553E-004
 CALCTMAT: IE=          33  ATOM:           6
 energy:          33              (0.43528204964777356,0.11938665950845724)
 Born           0   313.48778416249303     
 Born           1   5.9360008790988121E-002
 Born           2   1.2489431219225446E-004
 CALCTMAT: IE=          34  ATOM:           6
 energy:          34              (0.45285910835733750,0.11938665950845724)
 Born           0   285.16552361832868     
 Born           1   5.4442350092745527E-002
 Born           2   1.1540651785329579E-004
 CALCTMAT: IE=          35  ATOM:           6
 energy:          35              (0.46515630958304838,0.11938665950845724)
 Born           0   280.65960678553824     
 Born           1   5.1306760669293162E-002
 Born           2   1.0934078315430185E-004
 CALCTMAT: IE=          36  ATOM:           6
 energy:          36              (0.47203708908485975,0.11938665950845724)
 Born           0   278.16047759149836     
 Born           1   4.9653024264852644E-002
 Born           2   1.0613644423148577E-004
 CALCTMAT: IE=          37  ATOM:           6
 energy:          37              (0.47701231313210662,0.11938665950845724)
 Born           0   276.36334176794668     
 Born           1   4.8499839909205526E-002
 Born           2   1.0389980773602201E-004
 CALCTMAT: IE=          38  ATOM:           6
 energy:          38              (0.49070240897864276,0.11938665950845724)
 Born           0   271.46107892950073     
 Born           1   4.5500317940679366E-002
 Born           2   9.8073489758554452E-005
 CALCTMAT: IE=          39  ATOM:           6
 energy:          39              (0.51279741971655035,0.11938665950845724)
 Born           0   263.68158785331417     
 Born           1   4.1147131413274113E-002
 Born           2   8.9594395032902043E-005
 CALCTMAT: IE=          40  ATOM:           6
 energy:          40              (0.53936900285893208,0.11938665950845724)
 Born           0   254.54218660126554     
 Born           1   3.6599552478412185E-002
 Born           2   8.0704328534816246E-005
 CALCTMAT: IE=          41  ATOM:           6
 energy:          41              (0.56545943115064845,0.11938665950845724)
 Born           0   245.79715058447346     
 Born           1   3.2745562299443531E-002
 Born           2   7.3140992729868695E-005
 CALCTMAT: IE=          42  ATOM:           6
 energy:          42              (0.58541703550307456,0.11938665950845724)
 Born           0   239.25996225709721     
 Born           1   3.0141951099367726E-002
 Born           2   6.8014291426710973E-005
 CALCTMAT: IE=          43  ATOM:           6
 energy:          43              (0.60492320216767725,0.11938665950845724)
 Born           0   232.99734217025096     
 Born           1   2.7845321763972242E-002
 Born           2   6.3479085427618016E-005
 CALCTMAT: IE=          44  ATOM:           6
 energy:          44              (0.58765948762589504,0.10744799355761152)
 Born           0   238.29697491018914     
 Born           1   3.0044817177627962E-002
 Born           2   6.7950377071119512E-005
 CALCTMAT: IE=          45  ATOM:           6
 energy:          45         (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.87133228561046     
 Born           1   3.0341402412664600E-002
 Born           2   6.8752424240786593E-005
 CALCTMAT: IE=          46  ATOM:           6
 energy:          46         (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.50920394422445     
 Born           1   3.0544253892627729E-002
 Born           2   6.9312530008047531E-005
 CALCTMAT: IE=          47  ATOM:           6
 energy:          47         (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.21039465319822     
 Born           1   3.0640193967046852E-002
 Born           2   6.9598419718232439E-005
 CALCTMAT: IE=          48  ATOM:           6
 energy:          48         (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.97459614634838     
 Born           1   3.0619324315650221E-002
 Born           2   6.9586017519382112E-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 : BANDED MATRIX (slab)               
===============================================================================
 ************ 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 >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,3.03791817040482580E-003)
 Born           0   1294.6971225388593     
 Born           1   5.3544675719950204E-002
 Born           2   7.6392220682388592E-005
 energy           2       (-0.50000000000000000,1.54288641691998612E-002)
 Born           0   1294.7251505236352     
 Born           1   5.3528112707961532E-002
 Born           2   7.6298772461373641E-005
 energy           3       (-0.50000000000000000,3.54670813039028171E-002)
 Born           0   1294.8500276300363     
 Born           1   5.3504434074025504E-002
 Born           2   7.6151988315008930E-005
 energy           4       (-0.50000000000000000,5.96933297542286204E-002)
 Born           0   1295.1320411100594     
 Born           1   5.3480933082689537E-002
 Born           2   7.5981720237493455E-005
 energy           5       (-0.50000000000000000,8.39195782045544098E-002)
 Born           0   1295.5569465813828     
 Born           1   5.3463033989172806E-002
 Born           2   7.5819360083003915E-005
 energy           6            (-0.50000000000000000,0.10395779533925738)
 Born           0   1296.0157833240430     
 Born           1   5.3452446863817234E-002
 Born           2   7.5691054158630100E-005
 energy           7            (-0.50000000000000000,0.11634874133805241)
 Born           0   1296.3478816638835     
 Born           1   5.3447802520804534E-002
 Born           2   7.5614425845138826E-005
 energy           8            (-0.49838346345896484,0.11938665950845724)
 Born           0   1294.7399334091781     
 Born           1   5.3384223130314337E-002
 Born           2   7.5509262566414464E-005
 energy           9            (-0.49150268395715341,0.11938665950845724)
 Born           0   1287.5430251406769     
 Born           1   5.3118049121981994E-002
 Born           2   7.5140989179998277E-005
 energy          10            (-0.47920548273144253,0.11938665950845724)
 Born           0   1274.7523084629950     
 Born           1   5.2644539464315583E-002
 Born           2   7.4485749317183269E-005
 energy          11            (-0.46162842402187859,0.11938665950845724)
 Born           0   1256.6276330011040     
 Born           1   5.1972564076868268E-002
 Born           2   7.3555635494494738E-005
 energy          12            (-0.43897032212201870,0.11938665950845724)
 Born           0   1233.5342585461283     
 Born           1   5.1114632694367078E-002
 Born           2   7.2367681545058285E-005
 energy          13            (-0.41148782041259319,0.11938665950845724)
 Born           0   1205.9264196752295     
 Born           1   5.0086355848406837E-002
 Born           2   7.0943101895785322E-005
 energy          14            (-0.37949227905708949,0.11938665950845724)
 Born           0   1174.3300408440866     
 Born           1   4.8905883824336638E-002
 Born           2   6.9306495824562035E-005
 energy          15            (-0.34334620893157530,0.11938665950845724)
 Born           0   1139.3237093046205     
 Born           1   4.7593282290155553E-002
 Born           2   6.7484955209234985E-005
 energy          16            (-0.30345915402623247,0.11938665950845724)
 Born           0   1101.5188140105099     
 Born           1   4.6169868619717579E-002
 Born           2   6.5507098952323191E-005
 energy          17            (-0.26028304773648575,0.11938665950845724)
 Born           0   1061.5398764895340     
 Born           1   4.4657535622892881E-002
 Born           2   6.3402048438684013E-005
 energy          18            (-0.21430709094126923,0.11938665950845724)
 Born           0   1020.0060847983367     
 Born           1   4.3078085769227822E-002
 Born           2   6.1198332591523935E-005
 energy          19            (-0.16605220857258540,0.11938665950845724)
 Born           0   977.51509403053137     
 Born           1   4.1452596404539611E-002
 Born           2   5.8922674279082252E-005
 energy          20            (-0.11606514704197685,0.11938665950845724)
 Born           0   934.63060412227196     
 Born           1   3.9800860390729005E-002
 Born           2   5.6598650594882231E-005
 energy          21       (-6.49122792339456994E-002,0.11938665950845724)
 Born           0   891.87696668834803     
 Born           1   3.8141133386218114E-002
 Born           2   5.4245957352045986E-005
 energy          22       (-1.31731871870525152E-002,0.11938665950845724)
 Born           0   849.74855635562892     
 Born           1   3.6491199457493829E-002
 Born           2   5.1884647752462447E-005
 energy          23        (3.85659048598406690E-002,0.11938665950845724)
 Born           0   808.74285440921517     
 Born           1   3.4872123878194772E-002
 Born           2   4.9550492689183232E-005
 energy          24        (8.97187726678718156E-002,0.11938665950845724)
 Born           0   769.39323471900286     
 Born           1   3.3309942728805823E-002
 Born           2   4.7298456325380437E-005
 energy          25             (0.13970583419848037,0.11938665950845724)
 Born           0   732.23902376176386     
 Born           1   3.1830156793153236E-002
 Born           2   4.5176475804001480E-005
 energy          26             (0.18796071656716426,0.11938665950845724)
 Born           0   697.74644170596525     
 Born           1   3.0453201364599586E-002
 Born           2   4.3214366697063112E-005
 energy          27             (0.23393667336238066,0.11938665950845724)
 Born           0   666.25427172459911     
 Born           1   2.9193520044119858E-002
 Born           2   4.1429229873758550E-005
 energy          28             (0.27711277965212738,0.11938665950845724)
 Born           0   637.96551378626145     
 Born           1   2.8059924919392177E-002
 Born           2   3.9829823246565361E-005
 energy          29             (0.31699983455747027,0.11938665950845724)
 Born           0   612.96756050197007     
 Born           1   2.7056551960089104E-002
 Born           2   3.8418969421198905E-005
 energy          30             (0.35314590468298446,0.11938665950845724)
 Born           0   591.26263184083939     
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 Born           2   1.3870183645169553E-004
 energy          33             (0.43528204964777356,0.11938665950845724)
 Born           0   313.48778416249303     
 Born           1   5.9360008790988121E-002
 Born           2   1.2489431219225446E-004
 energy          34             (0.45285910835733750,0.11938665950845724)
 Born           0   285.16552361832868     
 Born           1   5.4442350092745527E-002
 Born           2   1.1540651785329579E-004
 energy          35             (0.46515630958304838,0.11938665950845724)
 Born           0   280.65960678553824     
 Born           1   5.1306760669293162E-002
 Born           2   1.0934078315430185E-004
 energy          36             (0.47203708908485975,0.11938665950845724)
 Born           0   278.16047759149836     
 Born           1   4.9653024264852644E-002
 Born           2   1.0613644423148577E-004
 energy          37             (0.47701231313210662,0.11938665950845724)
 Born           0   276.36334176794668     
 Born           1   4.8499839909205526E-002
 Born           2   1.0389980773602201E-004
 energy          38             (0.49070240897864276,0.11938665950845724)
 Born           0   271.46107892950073     
 Born           1   4.5500317940679366E-002
 Born           2   9.8073489758554452E-005
 energy          39             (0.51279741971655035,0.11938665950845724)
 Born           0   263.68158785331417     
 Born           1   4.1147131413274113E-002
 Born           2   8.9594395032902043E-005
 energy          40             (0.53936900285893208,0.11938665950845724)
 Born           0   254.54218660126554     
 Born           1   3.6599552478412185E-002
 Born           2   8.0704328534816246E-005
 energy          41             (0.56545943115064845,0.11938665950845724)
 Born           0   245.79715058447346     
 Born           1   3.2745562299443531E-002
 Born           2   7.3140992729868695E-005
 energy          42             (0.58541703550307456,0.11938665950845724)
 Born           0   239.25996225709721     
 Born           1   3.0141951099367726E-002
 Born           2   6.8014291426710973E-005
 energy          43             (0.60492320216767725,0.11938665950845724)
 Born           0   232.99734217025096     
 Born           1   2.7845321763972242E-002
 Born           2   6.3479085427618016E-005
 energy          44             (0.58765948762589504,0.10744799355761152)
 Born           0   238.29697491018914     
 Born           1   3.0044817177627962E-002
 Born           2   6.7950377071119512E-005
 energy          45        (0.58765948762589504,8.35706616559200727E-002)
 Born           0   237.87133228561046     
 Born           1   3.0341402412664600E-002
 Born           2   6.8752424240786593E-005
 energy          46        (0.58765948762589504,5.96933297542286204E-002)
 Born           0   237.50920394422445     
 Born           1   3.0544253892627729E-002
 Born           2   6.9312530008047531E-005
 energy          47        (0.58765948762589504,3.58159978525371750E-002)
 Born           0   237.21039465319822     
 Born           1   3.0640193967046852E-002
 Born           2   6.9598419718232439E-005
 energy          48        (0.58765948762589504,1.19386659508457244E-002)
 Born           0   236.97459614634838     
 Born           1   3.0619324315650221E-002
 Born           2   6.9586017519382112E-005

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

   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00000073  0.00000073    0.0000
          p =  0.00000096  0.00000096    0.0000
          d =  0.00000042  0.00000042    0.0000
          ns   0.00000003  0.00000003    0.0000
          ------------------------------------
          TOT  0.00000214  0.00000214    0.0000
                           0.00000427
   ===========================================
      2   s =  0.00010961  0.00010961    0.0000
          p =  0.00010254  0.00010254    0.0000
          d =  0.00003435  0.00003435    0.0000
          ns  -0.00000128 -0.00000128    0.0000
          ------------------------------------
          TOT  0.00024523  0.00024523    0.0000
                           0.00049046
   ===========================================
      3   s =  0.04601021  0.04601021    0.0000
          p =  0.04997404  0.04997404    0.0000
          d =  0.02548499  0.02548499    0.0000
          ns  -0.00036797 -0.00036797    0.0000
          ------------------------------------
          TOT  0.12110127  0.12110127    0.0000
                           0.24220254
   ===========================================
      4   s =  0.41337167  0.41337167    0.0000
          p =  0.30871419  0.30871419    0.0000
          d =  4.66559745  4.66559745    0.0000
          ns  -0.00181565 -0.00181565    0.0000
          ------------------------------------
          TOT  5.38586765  5.38586765    0.0000
                          10.77173531
   ===========================================
      5   s =  0.40935074  0.40935074    0.0000
          p =  0.39482910  0.39482910    0.0000
          d =  4.69577672  4.69577672    0.0000
          ns  -0.00274714 -0.00274714    0.0000
          ------------------------------------
          TOT  5.49720942  5.49720942    0.0000
                          10.99441884
   ===========================================
      6   s =  0.40893159  0.40893159    0.0000
          p =  0.40172494  0.40172494    0.0000
          d =  4.69217762  4.69217762    0.0000
          ns  -0.00274472 -0.00274472    0.0000
          ------------------------------------
          TOT  5.50008942  5.50008942    0.0000
                          11.00017885

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

 Sum of valence charges of atoms (local summation)   33.009030270056329     

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    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 =  0.000004
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.000490
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell =  0.242203
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 78.771735
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell = 78.994419
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell = 79.000179
       spin moment in wigner seitz cell =  0.000000

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     0.009030
                    TOTAL mag. moment in unit cell =     0.000000

                old E Fermi   0.5876594876 Delta E_F =   0.64606419E-03
                new E FERMI   0.5876594876  DOS(E_F) =     2.329560
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                          INTERFACE MADELUNG POTENTIALS 

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.000004  1.858314D-01 -2.544477D-03
                  2    0.000490  2.047124D-01 -2.226708D-03
                  3    0.242203  7.432216D-03  3.547280D-02
                  4   -0.228265  9.656815D-02  3.782105D-02
                  5   -0.005581 -1.055766D-01  1.794567D-03
                  6    0.000179 -1.180190D-01  2.178319D-03
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           0           7           4
 in espcb:           5           0           7           4
 in espcb:           6           1           7           4
 in espcb:           7           1           7           4
 in espcb:           8           1           7           4
 in espcb:           9           1           7           4
 in espcb:          10           2           7           4
 in espcb:          11           2           7           4
 in espcb:          12           3           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           0           8           4
 in espcb:           5           0           8           4
 in espcb:           6           1           8           4
 in espcb:           7           1           8           4
 in espcb:           8           1           8           4
 in espcb:           9           1           8           4
 in espcb:          10           2           8           4
 in espcb:          11           2           8           4
 in espcb:          12           3           8           4
 in espcb:           1           0           9           5
 in espcb:           2           0           9           5
 in espcb:           3           0           9           5
 in espcb:           4           0           9           5
 in espcb:           5           0           9           5
 in espcb:           6           1           9           5
 in espcb:           7           1           9           5
 in espcb:           8           1           9           5
 in espcb:           9           1           9           5
 in espcb:          10           2           9           5
 in espcb:          11           2           9           5
 in espcb:          12           3           9           5
 in espcb:           1           0          10           5
 in espcb:           2           0          10           5
 in espcb:           3           0          10           5
 in espcb:           4           0          10           5
 in espcb:           5           0          10           5
 in espcb:           6           1          10           5
 in espcb:           7           1          10           5
 in espcb:           8           1          10           5
 in espcb:           9           1          10           5
 in espcb:          10           2          10           5
 in espcb:          11           2          10           5
 in espcb:          12           3          10           5
 in espcb:           1           0          11           6
 in espcb:           2           0          11           6
 in espcb:           3           0          11           6
 in espcb:           4           0          11           6
 in espcb:           5           0          11           6
 in espcb:           6           1          11           6
 in espcb:           7           1          11           6
 in espcb:           8           1          11           6
 in espcb:           9           1          11           6
 in espcb:          10           2          11           6
 in espcb:          11           2          11           6
 in espcb:          12           3          11           6
 in espcb:           1           0          12           6
 in espcb:           2           0          12           6
 in espcb:           3           0          12           6
 in espcb:           4           0          12           6
 in espcb:           5           0          12           6
 in espcb:           6           1          12           6
 in espcb:           7           1          12           6
 in espcb:           8           1          12           6
 in espcb:           9           1          12           6
 in espcb:          10           2          12           6
 in espcb:          11           2          12           6
 in espcb:          12           3          12           6
  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
 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     
 ATOM=           4 LAMBDA_XC=   1.0000000000000000     
 ATOM=           5 LAMBDA_XC=   1.0000000000000000     
 ATOM=           6 LAMBDA_XC=   1.0000000000000000     
 Vacancies are ignored for VBC
  VOL INT.    96.769067279  VAV INT.   -75.018167423  VMT ZERO     0.000000000
 SHIFTING OF THE POTENTIALS OF ATOM           1  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           1  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           2  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           2  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           3  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           3  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           4  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           4  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           5  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           5  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           6  BY -0.83000240516230905      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           6  BY -0.83000240516230905      RY.
===============================================================================

 MIXSTR   1.0000000000000000E-002
      rms-error for atom  1 :v+ + v- =  5.3160D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.9787D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  2 :v+ + v- =  7.7696D-03  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   2 :v+ + v- =  4.0608D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  3 :v+ + v- =  2.0779D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   3 :v+ + v- =  4.8426D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  4 :v+ + v- =  3.2165D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   4 :v+ + v- =  5.1301D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  5 :v+ + v- =  3.4177D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   5 :v+ + v- =  4.9062D-03  ,  v+ - v- =  0.0000D+00
      rms-error for atom  6 :v+ + v- =  2.7733D-02  ,  v+ - v- =  0.0000D+00
      rms-error non spherical contribution for atom   6 :v+ + v- =  4.8927D-03  ,  v+ - v- =  0.0000D+00
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  2.4571D-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           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           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           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           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           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
 SHIFTING OF THE POTENTIALS OF ATOM           1  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           1  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           2  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           2  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           3  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           3  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           4  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           4  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           5  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           5  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           6  BY  0.83064846935447312      RY.
 SHIFTING OF THE POTENTIALS OF ATOM           6  BY  0.83064846935447312      RY.
 New VMT ZERO:  0.83064846935447312     
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    -0.00044185 p =     0.00000043
                                d =    -0.00000002
                                ns      0.00000001
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    -0.00044185 p =     0.00000043
                                d =    -0.00000002
                                ns      0.00000001
     --------------------------------------------------------------------
     total contribution of the single particle energies :     -0.00088287
                                   band energy per atom :   -0.0008828748

     coulomb  contribution :   0      0.00000039  1      0.00000001
                               2      0.00000000  3     -0.00000000
                               4      0.00000001
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00000040

     ex.-cor. contribution :   0     -0.00000004  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00000000
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00000004

     eff. pot. contribution     :     -0.00000438
     total double counting contribution                 :     -0.00000401

   Total contribution of atom  1 =    -0.00088689
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    -0.00039007 p =     0.00004657
                                d =     0.00001429
                                ns     -0.00000059
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =    -0.00039007 p =     0.00004657
                                d =     0.00001429
                                ns     -0.00000059
     --------------------------------------------------------------------
     total contribution of the single particle energies :     -0.00065959
                                   band energy per atom :   -0.0006595894

     coulomb  contribution :   0      0.00005063  1      0.00000176
                               2     -0.00000014  3     -0.00000012
                               4     -0.00000027
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00005185

     ex.-cor. contribution :   0     -0.00001565  1     -0.00000938
                               2     -0.00000142  3      0.00000049
                               4      0.00000009
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00002588

     eff. pot. contribution     :     -0.00049479
     total double counting contribution                 :     -0.00046882

   Total contribution of atom  2 =    -0.00112841
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01748851 p =     0.01800005
                                d =     0.00855638
                                ns     -0.00010114
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01748851 p =     0.01800005
                                d =     0.00855638
                                ns     -0.00010114
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.08788759
                                   band energy per atom :    0.0878875918

     coulomb  contribution :   0      0.02264350  1     -0.00487770
                               2     -0.00134948  3     -0.00004535
                               4     -0.00009141
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.01627956

     ex.-cor. contribution :   0     -0.05243408  1     -0.02327315
                               2     -0.00184417  3      0.00056773
                               4      0.00018877
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07679490

     eff. pot. contribution     :     -0.12474297
     total double counting contribution                 :     -0.18525831

   Total contribution of atom  3 =    -0.09737072
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.66039805 p = -3454.96872399
                                d =  -921.39839230 f =   -36.19636511
       valence  contribution :  s =     0.07869368 p =     0.09002916
                                d =     1.42172942
                                ns     -0.00003610
     single particle energies  spin  up    
         core   contribution :  s = -7280.66039805 p = -3454.96872399
                                d =  -921.39839230 f =   -36.19636511
       valence  contribution :  s =     0.07869368 p =     0.09002916
                                d =     1.42172942
                                ns     -0.00003610
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23383.26692656
                                   band energy per atom :    3.1808323243

     coulomb  contribution :   0  14738.47659595  1     -0.00579462
                               2     -0.00100632  3     -0.00006867
                               4     -0.00022883
     --------------------------------------------------------------------
     tot. coulomb contribution :  14738.46949751

     ex.-cor. contribution :   0   -705.78683045  1     -0.00472153
                               2     -0.00125612  3      0.00002496
                               4      0.00177494
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.79100821

     eff. pot. contribution     : -28652.20092670
     total double counting contribution                 : -14619.52243741

   Total contribution of atom  4 =-38002.78936397
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79353125 p = -3455.29579772
                                d =  -921.66518146 f =   -36.38657918
       valence  contribution :  s =     0.04143666 p =     0.09603941
                                d =     1.26651156
                                ns     -0.00016825
     single particle energies  spin  up    
         core   contribution :  s = -7280.79353125 p = -3455.29579772
                                d =  -921.66518146 f =   -36.38657918
       valence  contribution :  s =     0.04143666 p =     0.09603941
                                d =     1.26651156
                                ns     -0.00016825
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.47454048
                                   band energy per atom :    2.8076387675

     coulomb  contribution :   0  14746.47586339  1      0.00000638
                               2      0.00000253  3      0.00000024
                               4     -0.00023961
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.47563293

     ex.-cor. contribution :   0   -705.97029004  1     -0.00001607
                               2     -0.00000224  3     -0.00000165
                               4      0.00276868
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96754132

     eff. pot. contribution     : -28657.94340131
     total double counting contribution                 : -14617.43530969

   Total contribution of atom  5 =-38002.90985017
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s = -7280.79908695 p = -3455.30877275
                                d =  -921.67675194 f =   -36.39446584
       valence  contribution :  s =     0.04065219 p =     0.10008779
                                d =     1.26250194
                                ns     -0.00014832
     single particle energies  spin  up    
         core   contribution :  s = -7280.79908695 p = -3455.30877275
                                d =  -921.67675194 f =   -36.39446584
       valence  contribution :  s =     0.04065219 p =     0.10008779
                                d =     1.26250194
                                ns     -0.00014832
     --------------------------------------------------------------------
     total contribution of the single particle energies : -23385.55196776
                                   band energy per atom :    2.8061872002

     coulomb  contribution :   0  14746.33713585  1     -0.00000691
                               2      0.00000325  3     -0.00000011
                               4     -0.00023025
     --------------------------------------------------------------------
     tot. coulomb contribution :  14746.33690183

     ex.-cor. contribution :   0   -705.97045577  1     -0.00000055
                               2     -0.00000055  3     -0.00000002
                               4      0.00277007
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -705.96768681

     eff. pot. contribution     : -28657.73002220
     total double counting contribution                 : -14617.36080718

   Total contribution of atom  6 =-38002.91277494
   ----------------------------------------------------------------------
                                   sum of band energies :    8.8810034195
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :          -114008.71137510
                                eV  :         -1551179.72522729
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
