# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   685.746514175373
 Born           1  1.886393913982138E-002
 Born           2  3.110349749981315E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   686.069328670212
 Born           1  1.882058350406410E-002
 Born           2  3.086019542333091E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   686.795610301614
 Born           1  1.878811679790260E-002
 Born           2  3.063490996440344E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   686.620516084033
 Born           1  1.876899827398090E-002
 Born           2  3.055389740623898E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   684.660252660985
 Born           1  1.871919759308195E-002
 Born           2  3.047345561895770E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   681.162882446395
 Born           1  1.863031288659001E-002
 Born           2  3.032988040927600E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   676.177061555674
 Born           1  1.850352411959307E-002
 Born           2  3.012507221099021E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   669.772454970408
 Born           1  1.834052339462677E-002
 Born           2  2.986175166399763E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   662.037394611022
 Born           1  1.814345884262921E-002
 Born           2  2.954336432560864E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   653.076687524987
 Born           1  1.791488293980602E-002
 Born           2  2.917399179771322E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   643.009150178483
 Born           1  1.765769416992699E-002
 Born           2  2.875825118780050E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   631.964928305920
 Born           1  1.737507319266017E-002
 Born           2  2.830118515285224E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   620.082700882585
 Born           1  1.707041565739767E-002
 Born           2  2.780814631962302E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   607.506872662190
 Born           1  1.674726397990559E-002
 Born           2  2.728467883795602E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   594.384857908750
 Born           1  1.640924046781573E-002
 Born           2  2.673640207667177E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   580.864552604026
 Born           1  1.605998435730604E-002
 Born           2  2.616890063323214E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   567.092085415850
 Born           1  1.570309589970759E-002
 Born           2  2.558762929060045E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   553.209930030263
 Born           1  1.534209210488236E-002
 Born           2  2.499784909127844E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   539.355451224291
 Born           1  1.498038160067038E-002
 Born           2  2.440462583330902E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   525.659934224970
 Born           1  1.462126932424938E-002
 Born           2  2.381294114068213E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   512.248084728693
 Born           1  1.426799858190587E-002
 Born           2  2.322795550438374E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   499.237846016726
 Born           1  1.392381288992729E-002
 Born           2  2.265534627700894E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   486.740170832701
 Born           1  1.359197302724511E-002
 Born           2  2.210142285020015E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   474.858288911595
 Born           1  1.327566111708811E-002
 Born           2  2.157271345161246E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   463.686290606294
 Born           1  1.297780167491731E-002
 Born           2  2.107519677684901E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   453.307403612057
 Born           1  1.270091371241057E-002
 Born           2  2.061372835834635E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   443.792646714502
 Born           1  1.244705814290326E-002
 Born           2  2.019192283636020E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   435.200350033831
 Born           1  1.221785939462666E-002
 Born           2  1.981233295653422E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   427.576623643868
 Born           1  1.201455960458324E-002
 Born           2  1.947670231943101E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   420.956565022881
 Born           1  1.183808104800944E-002
 Born           2  1.918618587385613E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   415.365896147320
 Born           1  1.168908727599689E-002
 Born           2  1.894151970503469E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   410.822743602830
 Born           1  1.156803925691935E-002
 Born           2  1.874314809054362E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   407.339341405018
 Born           1  1.147524442221057E-002
 Born           2  1.859131952138559E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   404.923485809030
 Born           1  1.141089656145214E-002
 Born           2  1.848615699609285E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   403.579306367264
 Born           1  1.137509639430530E-002
 Born           2  1.842769221666601E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   398.917780944467
 Born           1  1.125095929519973E-002
 Born           2  1.822519917629052E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   384.362304271878
 Born           1  1.086348189797759E-002
 Born           2  1.759539421389624E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   370.658528281387
 Born           1  1.049882165175615E-002
 Born           2  1.700558981868123E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   366.942368077830
 Born           1  1.039983024611954E-002
 Born           2  1.684957110239547E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   365.507603165904
 Born           1  1.036122493729284E-002
 Born           2  1.679402633808802E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   364.060901387509
 Born           1  1.032203263870340E-002
 Born           2  1.673672676725336E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   362.599591694402
 Born           1  1.028216922910377E-002
 Born           2  1.667750559746787E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   361.120634273846
 Born           1  1.024154213879684E-002
 Born           2  1.661618921894096E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   359.620575235035
 Born           1  1.020004958111926E-002
 Born           2  1.655259796908644E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   358.095501239846
 Born           1  1.015757971797820E-002
 Born           2  1.648654629692473E-005
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   685.746514176914
 Born           1  1.886393913723306E-002
 Born           2  3.110349750325097E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   686.069328671746
 Born           1  1.882058350147768E-002
 Born           2  3.086019542288272E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   686.795610303135
 Born           1  1.878811679530833E-002
 Born           2  3.063490999509256E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   686.620516085549
 Born           1  1.876899827140782E-002
 Born           2  3.055389741906497E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   684.660252662502
 Born           1  1.871919759049534E-002
 Born           2  3.047345563416438E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   681.162882447915
 Born           1  1.863031288401091E-002
 Born           2  3.032988044196401E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   676.177061557197
 Born           1  1.850352411704281E-002
 Born           2  3.012507222715698E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   669.772454971938
 Born           1  1.834052339209181E-002
 Born           2  2.986175166533648E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   662.037394612559
 Born           1  1.814345884012205E-002
 Born           2  2.954336435150259E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   653.076687526531
 Born           1  1.791488293733419E-002
 Born           2  2.917399180174171E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   643.009150180036
 Born           1  1.765769416748146E-002
 Born           2  2.875825119000031E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   631.964928307484
 Born           1  1.737507319026539E-002
 Born           2  2.830118516606800E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   620.082700884159
 Born           1  1.707041565504697E-002
 Born           2  2.780814632905367E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   607.506872663778
 Born           1  1.674726397761458E-002
 Born           2  2.728467885668072E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   594.384857910352
 Born           1  1.640924046556978E-002
 Born           2  2.673640208588366E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   580.864552605643
 Born           1  1.605998435514455E-002
 Born           2  2.616890064031506E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   567.092085417485
 Born           1  1.570309589756688E-002
 Born           2  2.558762930488126E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   553.209930031915
 Born           1  1.534209210280684E-002
 Born           2  2.499784911130773E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   539.355451225962
 Born           1  1.498038159865272E-002
 Born           2  2.440462583490395E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   525.659934226660
 Born           1  1.462126932226842E-002
 Born           2  2.381294115675998E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   512.248084730404
 Born           1  1.426799857999943E-002
 Born           2  2.322795552525694E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   499.237846018457
 Born           1  1.392381288805065E-002
 Born           2  2.265534629419875E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   486.740170834452
 Born           1  1.359197302544022E-002
 Born           2  2.210142286724126E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   474.858288913366
 Born           1  1.327566111531528E-002
 Born           2  2.157271347984554E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   463.686290608084
 Born           1  1.297780167321294E-002
 Born           2  2.107519678104933E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   453.307403613864
 Born           1  1.270091371072550E-002
 Born           2  2.061372839464793E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   443.792646716322
 Born           1  1.244705814127480E-002
 Born           2  2.019192284337076E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   435.200350035664
 Born           1  1.221785939300802E-002
 Born           2  1.981233297756432E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   427.576623645711
 Born           1  1.201455960301807E-002
 Born           2  1.947670230506050E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   420.956565024731
 Born           1  1.183808104646698E-002
 Born           2  1.918618588860861E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   415.365896149177
 Born           1  1.168908727448877E-002
 Born           2  1.894151969029166E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   410.822743604691
 Born           1  1.156803925541508E-002
 Born           2  1.874314807906479E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   407.339341406881
 Born           1  1.147524442070712E-002
 Born           2  1.859131954563690E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   404.923485810896
 Born           1  1.141089655996285E-002
 Born           2  1.848615700408064E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   403.579306369130
 Born           1  1.137509639284206E-002
 Born           2  1.842769221632435E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   398.917780946336
 Born           1  1.125095929375663E-002
 Born           2  1.822519917447148E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   384.362304273752
 Born           1  1.086348189657529E-002
 Born           2  1.759539423473177E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   370.658528283257
 Born           1  1.049882165042177E-002
 Born           2  1.700558982323579E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   366.942368079723
 Born           1  1.039983024479017E-002
 Born           2  1.684957111308586E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   365.507603167844
 Born           1  1.036122493597662E-002
 Born           2  1.679402633733341E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   364.060901389498
 Born           1  1.032203263737590E-002
 Born           2  1.673672679246902E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   362.599591696441
 Born           1  1.028216922779600E-002
 Born           2  1.667750560782028E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   361.120634275936
 Born           1  1.024154213747771E-002
 Born           2  1.661618922895956E-005
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   359.620575237179
 Born           1  1.020004957980889E-002
 Born           2  1.655259799266424E-005
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   358.095501242044
 Born           1  1.015757971668785E-002
 Born           2  1.648654631131959E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   689.416456353724
 Born           1  2.819501224521524E-002
 Born           2  1.243173702147039E-004
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   689.730563376744
 Born           1  2.822052087096007E-002
 Born           2  1.246767929334085E-004
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   690.437398001549
 Born           1  2.828127424448629E-002
 Born           2  1.254982561912449E-004
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   690.254530893837
 Born           1  2.828546649361412E-002
 Born           2  1.257026337270174E-004
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   688.293535036914
 Born           1  2.820137709241878E-002
 Born           2  1.252203339448816E-004
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   684.794890128579
 Born           1  2.805122524145529E-002
 Born           2  1.243582574720038E-004
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   679.807324844718
 Born           1  2.783688750274984E-002
 Born           2  1.231256978701322E-004
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   673.400607477302
 Born           1  2.756105659132977E-002
 Born           2  1.215360329922120E-004
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   665.663201706797
 Born           1  2.722715008417452E-002
 Born           2  1.196062721950647E-004
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   656.700072054305
 Born           1  2.683922818871245E-002
 Born           2  1.173566941267397E-004
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   646.630214776686
 Born           1  2.640190247474559E-002
 Born           2  1.148104912423493E-004
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   635.583973577636
 Born           1  2.592023854157324E-002
 Born           2  1.119934721915952E-004
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   623.700238570035
 Born           1  2.539965789265503E-002
 Born           2  1.089339102857387E-004
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   611.123632703848
 Born           1  2.484584561723200E-002
 Born           2  1.056626735146341E-004
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   598.001787904119
 Born           1  2.426467217437365E-002
 Born           2  1.022138446065668E-004
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   584.482807572719
 Born           1  2.366214013223368E-002
 Born           2  9.862614640197610E-005
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   570.713004758557
 Born           1  2.304437036920772E-002
 Born           2  9.494561086700187E-005
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   556.834997171941
 Born           1  2.241764612105366E-002
 Born           2  9.122995368126027E-005
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   542.986229641612
 Born           1  2.178853255413420E-002
 Born           2  8.755464188595749E-005
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   529.297972213944
 Born           1  2.116406949826686E-002
 Born           2  8.401874531574793E-005
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   515.894782818447
 Born           1  2.055196712796807E-002
 Born           2  8.074442275658026E-005
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   502.894290205225
 Born           1  1.996060723853941E-002
 Born           2  7.786001283294695E-005
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   490.406955708276
 Born           1  1.939857706968524E-002
 Born           2  7.546400065489452E-005
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   478.535379810494
 Born           1  1.887368899681962E-002
 Born           2  7.359014896768700E-005
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   467.372980059924
 Born           1  1.839192870339086E-002
 Born           2  7.220295553074243E-005
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   457.002388918032
 Born           1  1.795692624691728E-002
 Born           2  7.122384868351485E-005
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   447.494210142640
 Born           1  1.757011082615809E-002
 Born           2  7.056269443949897E-005
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   438.906592535232
 Born           1  1.723126852276916E-002
 Born           2  7.013717703895290E-005
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   431.285698755381
 Born           1  1.693916775021352E-002
 Born           2  6.987970354935079E-005
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   424.666873017056
 Born           1  1.669207403295467E-002
 Born           2  6.973756262654908E-005
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   419.076216638585
 Born           1  1.648811338805356E-002
 Born           2  6.967072239170073E-005
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   414.532300268690
 Born           1  1.632550621292870E-002
 Born           2  6.964932655580568E-005
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   411.047802891098
 Born           1  1.620270810601702E-002
 Born           2  6.965158381842511E-005
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   408.630912672276
 Born           1  1.611848890763374E-002
 Born           2  6.966217976328807E-005
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   407.286056254724
 Born           1  1.607196138971132E-002
 Born           2  6.967116571473358E-005
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   402.621597868394
 Born           1  1.591242279551956E-002
 Born           2  6.971876378361582E-005
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   388.050537040453
 Born           1  1.543178843213556E-002
 Born           2  7.001658485074509E-005
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   374.321943347478
 Born           1  1.500201464063381E-002
 Born           2  7.047466559495336E-005
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   370.632833315085
 Born           1  1.482814323390097E-002
 Born           2  7.004124838104193E-005
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   369.267147291151
 Born           1  1.465942846183431E-002
 Born           2  6.892701389031925E-005
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   367.891193768124
 Born           1  1.448547180473405E-002
 Born           2  6.780712157604694E-005
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   366.502435038887
 Born           1  1.430610155802211E-002
 Born           2  6.668623725165237E-005
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   365.097983089938
 Born           1  1.412118543424758E-002
 Born           2  6.556945597557634E-005
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   363.674556019004
 Born           1  1.393064179783251E-002
 Born           2  6.446214669107332E-005
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   362.228434144944
 Born           1  1.373445092793134E-002
 Born           2  6.336975632269940E-005
 atom:            2
 CALCTMAT: IE=           1  ATOM:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   689.416456394003
 Born           1  2.819501270512231E-002
 Born           2  1.243173741442999E-004
 CALCTMAT: IE=           2  ATOM:           2
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   689.730563416922
 Born           1  2.822052133125146E-002
 Born           2  1.246767968749175E-004
 CALCTMAT: IE=           3  ATOM:           2
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   690.437398041500
 Born           1  2.828127470573182E-002
 Born           2  1.254982601581622E-004
 CALCTMAT: IE=           4  ATOM:           2
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   690.254530933700
 Born           1  2.828546695490794E-002
 Born           2  1.257026376993535E-004
 CALCTMAT: IE=           5  ATOM:           2
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   688.293535076773
 Born           1  2.820137755235799E-002
 Born           2  1.252203379029108E-004
 CALCTMAT: IE=           6  ATOM:           2
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   684.794890168432
 Born           1  2.805122569896282E-002
 Born           2  1.243582614025138E-004
 CALCTMAT: IE=           7  ATOM:           2
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   679.807324884564
 Born           1  2.783688795679236E-002
 Born           2  1.231257017619274E-004
 CALCTMAT: IE=           8  ATOM:           2
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   673.400607517138
 Born           1  2.756105704091083E-002
 Born           2  1.215360368348405E-004
 CALCTMAT: IE=           9  ATOM:           2
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   665.663201746626
 Born           1  2.722715052834898E-002
 Born           2  1.196062759762522E-004
 CALCTMAT: IE=          10  ATOM:           2
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   656.700072094129
 Born           1  2.683922862661089E-002
 Born           2  1.173566978370324E-004
 CALCTMAT: IE=          11  ATOM:           2
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   646.630214816509
 Born           1  2.640190290557920E-002
 Born           2  1.148104948729769E-004
 CALCTMAT: IE=          12  ATOM:           2
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   635.583973617463
 Born           1  2.592023896461136E-002
 Born           2  1.119934757333492E-004
 CALCTMAT: IE=          13  ATOM:           2
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   623.700238609876
 Born           1  2.539965830726966E-002
 Born           2  1.089339137314482E-004
 CALCTMAT: IE=          14  ATOM:           2
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   611.123632743713
 Born           1  2.484584602290899E-002
 Born           2  1.056626768573235E-004
 CALCTMAT: IE=          15  ATOM:           2
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   598.001787944020
 Born           1  2.426467257064737E-002
 Born           2  1.022138478418468E-004
 CALCTMAT: IE=          16  ATOM:           2
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   584.482807612670
 Born           1  2.366214051876705E-002
 Born           2  9.862614952397705E-005
 CALCTMAT: IE=          17  ATOM:           2
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   570.713004798575
 Born           1  2.304437074575993E-002
 Born           2  9.494561387344033E-005
 CALCTMAT: IE=          18  ATOM:           2
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   556.834997212045
 Born           1  2.241764648747668E-002
 Born           2  9.122995657096362E-005
 CALCTMAT: IE=          19  ATOM:           2
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   542.986229681820
 Born           1  2.178853291040107E-002
 Born           2  8.755464466016036E-005
 CALCTMAT: IE=          20  ATOM:           2
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   529.297972254274
 Born           1  2.116406984444216E-002
 Born           2  8.401874797914258E-005
 CALCTMAT: IE=          21  ATOM:           2
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   515.894782858914
 Born           1  2.055196746425548E-002
 Born           2  8.074442531693159E-005
 CALCTMAT: IE=          22  ATOM:           2
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   502.894290245841
 Born           1  1.996060756527231E-002
 Born           2  7.786001530265617E-005
 CALCTMAT: IE=          23  ATOM:           2
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   490.406955749048
 Born           1  1.939857738733196E-002
 Born           2  7.546400304906744E-005
 CALCTMAT: IE=          24  ATOM:           2
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   478.535379851420
 Born           1  1.887368930597628E-002
 Born           2  7.359015130287810E-005
 CALCTMAT: IE=          25  ATOM:           2
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   467.372980100994
 Born           1  1.839192900474749E-002
 Born           2  7.220295782218646E-005
 CALCTMAT: IE=          26  ATOM:           2
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   457.002388959228
 Born           1  1.795692654122408E-002
 Born           2  7.122385094386677E-005
 CALCTMAT: IE=          27  ATOM:           2
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   447.494210183941
 Born           1  1.757011111419806E-002
 Born           2  7.056269667898868E-005
 CALCTMAT: IE=          28  ATOM:           2
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   438.906592576613
 Born           1  1.723126880530133E-002
 Born           2  7.013717926486800E-005
 CALCTMAT: IE=          29  ATOM:           2
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   431.285698796818
 Born           1  1.693916802799890E-002
 Born           2  6.987970576691256E-005
 CALCTMAT: IE=          30  ATOM:           2
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   424.666873058526
 Born           1  1.669207430672072E-002
 Born           2  6.973756483956186E-005
 CALCTMAT: IE=          31  ATOM:           2
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   419.076216680073
 Born           1  1.648811365850270E-002
 Born           2  6.967072460253176E-005
 CALCTMAT: IE=          32  ATOM:           2
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   414.532300310183
 Born           1  1.632550648072603E-002
 Born           2  6.964932876576199E-005
 CALCTMAT: IE=          33  ATOM:           2
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   411.047802932588
 Born           1  1.620270837181714E-002
 Born           2  6.965158602813500E-005
 CALCTMAT: IE=          34  ATOM:           2
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   408.630912713761
 Born           1  1.611848917205985E-002
 Born           2  6.966218197305336E-005
 CALCTMAT: IE=          35  ATOM:           2
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   407.286056296205
 Born           1  1.607196165337871E-002
 Born           2  6.967116792492896E-005
 CALCTMAT: IE=          36  ATOM:           2
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   402.621597909855
 Born           1  1.591242305658219E-002
 Born           2  6.971876599514985E-005
 CALCTMAT: IE=          37  ATOM:           2
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   388.050537081778
 Born           1  1.543178868534499E-002
 Born           2  7.001658707096766E-005
 CALCTMAT: IE=          38  ATOM:           2
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   374.321943388555
 Born           1  1.500201488680363E-002
 Born           2  7.047466782884221E-005
 CALCTMAT: IE=          39  ATOM:           2
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   370.632833356490
 Born           1  1.482814347727961E-002
 Born           2  7.004125060133401E-005
 CALCTMAT: IE=          40  ATOM:           2
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   369.267147333367
 Born           1  1.465942870255250E-002
 Born           2  6.892701607638034E-005
 CALCTMAT: IE=          41  ATOM:           2
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   367.891193811173
 Born           1  1.448547204271435E-002
 Born           2  6.780712372764977E-005
 CALCTMAT: IE=          42  ATOM:           2
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   366.502435082790
 Born           1  1.430610179317745E-002
 Born           2  6.668623936894202E-005
 CALCTMAT: IE=          43  ATOM:           2
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   365.097983134718
 Born           1  1.412118566648602E-002
 Born           2  6.556945805881146E-005
 CALCTMAT: IE=          44  ATOM:           2
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   363.674556064687
 Born           1  1.393064202706140E-002
 Born           2  6.446214874014232E-005
 CALCTMAT: IE=          45  ATOM:           2
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   362.228434191558
 Born           1  1.373445115406089E-002
 Born           2  6.336975833840316E-005
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   863.421588287874
 Born           1  2.725175574380612E-002
 Born           2  5.100426859395501E-005
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   861.750810856353
 Born           1  2.712114240694810E-002
 Born           2  5.052981799641625E-005
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   858.113704654108
 Born           1  2.690833416088213E-002
 Born           2  4.985420584536074E-005
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   856.376558023931
 Born           1  2.682599496956967E-002
 Born           2  4.961890404564750E-005
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   854.888205114979
 Born           1  2.679777968004243E-002
 Born           2  4.959727819186973E-005
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   852.247630700304
 Born           1  2.674805995273485E-002
 Born           2  4.956036114284694E-005
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   848.517141851234
 Born           1  2.667859810061366E-002
 Born           2  4.951154210049600E-005
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   843.786110889389
 Born           1  2.659192957747888E-002
 Born           2  4.945570358630476E-005
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   838.169026960783
 Born           1  2.649132791073465E-002
 Born           2  4.939918988559986E-005
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   831.803615510787
 Born           1  2.638077146534496E-002
 Born           2  4.934977728600792E-005
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   824.848692211888
 Born           1  2.626490538312112E-002
 Born           2  4.931664079213598E-005
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   817.481764435074
 Born           1  2.614899820904536E-002
 Born           2  4.931031693014063E-005
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   809.896384414215
 Born           1  2.603889179626361E-002
 Born           2  4.934265737644207E-005
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   802.299197716748
 Born           1  2.594094068232215E-002
 Born           2  4.942676440866831E-005
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   794.906524026630
 Born           1  2.586193311610760E-002
 Born           2  4.957688854134352E-005
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   787.940137468683
 Born           1  2.580897967072273E-002
 Born           2  4.980825566077449E-005
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   781.621655225338
 Born           1  2.578934617576917E-002
 Born           2  5.013677063827198E-005
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   776.164568289665
 Born           1  2.581019505802169E-002
 Born           2  5.057852035197369E-005
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   771.762448253936
 Born           1  2.587818358366257E-002
 Born           2  5.114897157839248E-005
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   768.571312293509
 Born           1  2.599885099256121E-002
 Born           2  5.186173729485615E-005
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   766.683820608363
 Born           1  2.617571135656845E-002
 Born           2  5.272674540413775E-005
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   766.093633418771
 Born           1  2.640895745176457E-002
 Born           2  5.374753051778009E-005
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   766.651009307037
 Born           1  2.669370459359769E-002
 Born           2  5.491720263324537E-005
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   768.016541145452
 Born           1  2.701788550465292E-002
 Born           2  5.621291381205492E-005
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   769.628723096688
 Born           1  2.736036570144854E-002
 Born           2  5.758995779584434E-005
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   770.711352004511
 Born           1  2.769041781796017E-002
 Born           2  5.897838179779310E-005
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   770.353680404515
 Born           1  2.797001233660063E-002
 Born           2  6.028588166808600E-005
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   767.687276567823
 Born           1  2.816007558953945E-002
 Born           2  6.141018382007309E-005
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   762.143516018386
 Born           1  2.823042068047948E-002
 Born           2  6.226114488185135E-005
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   753.709976924470
 Born           1  2.817048457157325E-002
 Born           2  6.278694674864129E-005
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   743.059866712663
 Born           1  2.799594017991466E-002
 Born           2  6.299319713087908E-005
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   731.465490857218
 Born           1  2.774715735502067E-002
 Born           2  6.294439508797426E-005
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   720.519336453673
 Born           1  2.747961760011759E-002
 Born           2  6.274587848363985E-005
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   711.784390642594
 Born           1  2.725052446350817E-002
 Born           2  6.251452248297142E-005
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   706.498817073375
 Born           1  2.710662989925697E-002
 Born           2  6.234986363018624E-005
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   685.716745455848
 Born           1  2.651133476431605E-002
 Born           2  6.156415456321026E-005
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   596.296463219686
 Born           1  2.364235199709911E-002
 Born           2  5.674576830547818E-005
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   487.027917457337
 Born           1  1.977659494810096E-002
 Born           2  4.920728394643135E-005
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   473.458841653142
 Born           1  1.960796251904372E-002
 Born           2  4.977959067054123E-005
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   503.009916535311
 Born           1  2.148000386147849E-002
 Born           2  5.575623949452295E-005
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   544.201780663781
 Born           1  2.396935335198207E-002
 Born           2  6.349786156164048E-005
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   602.057843531656
 Born           1  2.731327299163569E-002
 Born           2  7.366067951698875E-005
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   682.632395219768
 Born           1  3.178452907012561E-002
 Born           2  8.699371694964042E-005
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   788.945640345892
 Born           1  3.747677250071806E-002
 Born           2  1.037202058308414E-004
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   906.106535533872
 Born           1  4.354305780267926E-002
 Born           2  1.213303169206054E-004
 atom:            3
 CALCTMAT: IE=           1  ATOM:           3
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   863.421588350865
 Born           1  2.725175982205241E-002
 Born           2  5.100428151145519E-005
 CALCTMAT: IE=           2  ATOM:           3
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   861.750810932593
 Born           1  2.712114645644005E-002
 Born           2  5.052983084709114E-005
 CALCTMAT: IE=           3  ATOM:           3
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   858.113704758385
 Born           1  2.690833815101249E-002
 Born           2  4.985421846727043E-005
 CALCTMAT: IE=           4  ATOM:           3
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   856.376558137994
 Born           1  2.682599893857364E-002
 Born           2  4.961891660263084E-005
 CALCTMAT: IE=           5  ATOM:           3
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   854.888205226420
 Born           1  2.679778365504894E-002
 Born           2  4.959729075374009E-005
 CALCTMAT: IE=           6  ATOM:           3
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   852.247630806972
 Born           1  2.674806393876827E-002
 Born           2  4.956037374522010E-005
 CALCTMAT: IE=           7  ATOM:           3
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   848.517141950887
 Born           1  2.667860210290247E-002
 Born           2  4.951155476266696E-005
 CALCTMAT: IE=           8  ATOM:           3
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   843.786110979643
 Born           1  2.659193360179798E-002
 Born           2  4.945571632697077E-005
 CALCTMAT: IE=           9  ATOM:           3
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   838.169027039066
 Born           1  2.649133196332613E-002
 Born           2  4.939920275369555E-005
 CALCTMAT: IE=          10  ATOM:           3
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   831.803615574280
 Born           1  2.638077555324451E-002
 Born           2  4.934979024736024E-005
 CALCTMAT: IE=          11  ATOM:           3
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   824.848692257462
 Born           1  2.626490951424619E-002
 Born           2  4.931665393777630E-005
 CALCTMAT: IE=          12  ATOM:           3
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   817.481764459220
 Born           1  2.614900239227128E-002
 Born           2  4.931033028652931E-005
 CALCTMAT: IE=          13  ATOM:           3
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   809.896384412971
 Born           1  2.603889604177622E-002
 Born           2  4.934267097800442E-005
 CALCTMAT: IE=          14  ATOM:           3
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   802.299197685626
 Born           1  2.594094500174915E-002
 Born           2  4.942677825142849E-005
 CALCTMAT: IE=          15  ATOM:           3
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   794.906523960555
 Born           1  2.586193752257373E-002
 Born           2  4.957690269892677E-005
 CALCTMAT: IE=          16  ATOM:           3
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   787.940137361969
 Born           1  2.580898417923172E-002
 Born           2  4.980827014290245E-005
 CALCTMAT: IE=          17  ATOM:           3
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   781.621655071737
 Born           1  2.578935080329732E-002
 Born           2  5.013678559040539E-005
 CALCTMAT: IE=          18  ATOM:           3
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   776.164568082560
 Born           1  2.581019982369526E-002
 Born           2  5.057853574967142E-005
 CALCTMAT: IE=          19  ATOM:           3
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   771.762447986796
 Born           1  2.587818850879377E-002
 Born           2  5.114898752377129E-005
 CALCTMAT: IE=          20  ATOM:           3
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   768.571311960775
 Born           1  2.599885610056376E-002
 Born           2  5.186175395421603E-005
 CALCTMAT: IE=          21  ATOM:           3
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   766.683820207050
 Born           1  2.617571667268600E-002
 Born           2  5.272676278006154E-005
 CALCTMAT: IE=          22  ATOM:           3
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   766.093632951124
 Born           1  2.640896300224436E-002
 Born           2  5.374754870320742E-005
 CALCTMAT: IE=          23  ATOM:           3
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   766.651008784587
 Born           1  2.669371040434461E-002
 Born           2  5.491722175638747E-005
 CALCTMAT: IE=          24  ATOM:           3
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   768.016540594576
 Born           1  2.701789159916046E-002
 Born           2  5.621293393464811E-005
 CALCTMAT: IE=          25  ATOM:           3
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   769.628722565088
 Born           1  2.736037209782906E-002
 Born           2  5.758997904751939E-005
 CALCTMAT: IE=          26  ATOM:           3
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   770.711351566688
 Born           1  2.769042452547018E-002
 Born           2  5.897840413080748E-005
 CALCTMAT: IE=          27  ATOM:           3
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   770.353680162611
 Born           1  2.797001935176056E-002
 Born           2  6.028590512288238E-005
 CALCTMAT: IE=          28  ATOM:           3
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   767.687276643405
 Born           1  2.816008289372271E-002
 Born           2  6.141020833549380E-005
 CALCTMAT: IE=          29  ATOM:           3
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   762.143516532845
 Born           1  2.823042823931796E-002
 Born           2  6.226117034807502E-005
 CALCTMAT: IE=          30  ATOM:           3
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   753.709977971694
 Born           1  2.817049233860192E-002
 Born           2  6.278697299227035E-005
 CALCTMAT: IE=          31  ATOM:           3
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   743.059868334121
 Born           1  2.799594810256985E-002
 Born           2  6.299322397473337E-005
 CALCTMAT: IE=          32  ATOM:           3
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   731.465493030338
 Born           1  2.774716538279515E-002
 Born           2  6.294442234905707E-005
 CALCTMAT: IE=          33  ATOM:           3
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   720.519339097109
 Born           1  2.747962569095175E-002
 Born           2  6.274590603078261E-005
 CALCTMAT: IE=          34  ATOM:           3
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   711.784393632645
 Born           1  2.725053258726012E-002
 Born           2  6.251455016934245E-005
 CALCTMAT: IE=          35  ATOM:           3
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   706.498820262210
 Born           1  2.710663803698449E-002
 Born           2  6.234989140115579E-005
 CALCTMAT: IE=          36  ATOM:           3
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   685.716749355506
 Born           1  2.651134292357747E-002
 Born           2  6.156418251806622E-005
 CALCTMAT: IE=          37  ATOM:           3
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   596.296469171201
 Born           1  2.364235989172700E-002
 Born           2  5.674579571515979E-005
 CALCTMAT: IE=          38  ATOM:           3
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   487.027924237823
 Born           1  1.977660208943352E-002
 Born           2  4.920730926397701E-005
 CALCTMAT: IE=          39  ATOM:           3
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   473.458849186564
 Born           1  1.960796995711036E-002
 Born           2  4.977961699221341E-005
 CALCTMAT: IE=          40  ATOM:           3
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   503.009926061753
 Born           1  2.148001253261980E-002
 Born           2  5.575626962292002E-005
 CALCTMAT: IE=          41  ATOM:           3
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   544.201793054054
 Born           1  2.396936359830842E-002
 Born           2  6.349789660987060E-005
 CALCTMAT: IE=          42  ATOM:           3
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   602.057860231483
 Born           1  2.731328528352332E-002
 Born           2  7.366072095455572E-005
 CALCTMAT: IE=          43  ATOM:           3
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   682.632418704546
 Born           1  3.178454403622090E-002
 Born           2  8.699376676828461E-005
 CALCTMAT: IE=          44  ATOM:           3
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   788.945674604640
 Born           1  3.747679085274125E-002
 Born           2  1.037202663658137E-004
 CALCTMAT: IE=          45  ATOM:           3
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   906.106584718306
 Born           1  4.354307980938719E-002
 Born           2  1.213303890277814E-004
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   863.421588287875
 Born           1  2.725175574380566E-002
 Born           2  5.100426860705537E-005
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   861.750810856354
 Born           1  2.712114240692915E-002
 Born           2  5.052981802317779E-005
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   858.113704654108
 Born           1  2.690833416085041E-002
 Born           2  4.985420586900019E-005
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   856.376558023931
 Born           1  2.682599496957500E-002
 Born           2  4.961890406349870E-005
 CALCTMAT: IE=           5  ATOM:           4
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   854.888205114980
 Born           1  2.679777968004280E-002
 Born           2  4.959727818267817E-005
 CALCTMAT: IE=           6  ATOM:           4
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   852.247630700304
 Born           1  2.674805995275658E-002
 Born           2  4.956036115161374E-005
 CALCTMAT: IE=           7  ATOM:           4
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   848.517141851234
 Born           1  2.667859810060963E-002
 Born           2  4.951154209266892E-005
 CALCTMAT: IE=           8  ATOM:           4
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   843.786110889389
 Born           1  2.659192957746017E-002
 Born           2  4.945570358652785E-005
 CALCTMAT: IE=           9  ATOM:           4
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   838.169026960783
 Born           1  2.649132791075509E-002
 Born           2  4.939918988217206E-005
 CALCTMAT: IE=          10  ATOM:           4
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   831.803615510787
 Born           1  2.638077146534631E-002
 Born           2  4.934977726688695E-005
 CALCTMAT: IE=          11  ATOM:           4
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   824.848692211888
 Born           1  2.626490538311877E-002
 Born           2  4.931664078383443E-005
 CALCTMAT: IE=          12  ATOM:           4
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   817.481764435074
 Born           1  2.614899820905654E-002
 Born           2  4.931031693122896E-005
 CALCTMAT: IE=          13  ATOM:           4
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   809.896384414215
 Born           1  2.603889179626996E-002
 Born           2  4.934265738602604E-005
 CALCTMAT: IE=          14  ATOM:           4
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   802.299197716748
 Born           1  2.594094068233365E-002
 Born           2  4.942676440037883E-005
 CALCTMAT: IE=          15  ATOM:           4
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   794.906524026630
 Born           1  2.586193311609513E-002
 Born           2  4.957688855045968E-005
 CALCTMAT: IE=          16  ATOM:           4
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   787.940137468684
 Born           1  2.580897967073167E-002
 Born           2  4.980825564265594E-005
 CALCTMAT: IE=          17  ATOM:           4
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   781.621655225338
 Born           1  2.578934617575269E-002
 Born           2  5.013677063329913E-005
 CALCTMAT: IE=          18  ATOM:           4
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   776.164568289664
 Born           1  2.581019505802184E-002
 Born           2  5.057852034454495E-005
 CALCTMAT: IE=          19  ATOM:           4
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   771.762448253936
 Born           1  2.587818358367073E-002
 Born           2  5.114897155436166E-005
 CALCTMAT: IE=          20  ATOM:           4
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   768.571312293509
 Born           1  2.599885099254550E-002
 Born           2  5.186173731298392E-005
 CALCTMAT: IE=          21  ATOM:           4
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   766.683820608364
 Born           1  2.617571135656456E-002
 Born           2  5.272674539846848E-005
 CALCTMAT: IE=          22  ATOM:           4
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   766.093633418771
 Born           1  2.640895745174758E-002
 Born           2  5.374753053194561E-005
 CALCTMAT: IE=          23  ATOM:           4
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   766.651009307037
 Born           1  2.669370459359435E-002
 Born           2  5.491720263718060E-005
 CALCTMAT: IE=          24  ATOM:           4
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   768.016541145452
 Born           1  2.701788550467099E-002
 Born           2  5.621291381036331E-005
 CALCTMAT: IE=          25  ATOM:           4
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   769.628723096688
 Born           1  2.736036570145726E-002
 Born           2  5.758995779517450E-005
 CALCTMAT: IE=          26  ATOM:           4
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   770.711352004511
 Born           1  2.769041781794837E-002
 Born           2  5.897838180460746E-005
 CALCTMAT: IE=          27  ATOM:           4
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   770.353680404514
 Born           1  2.797001233660452E-002
 Born           2  6.028588165093426E-005
 CALCTMAT: IE=          28  ATOM:           4
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   767.687276567823
 Born           1  2.816007558953591E-002
 Born           2  6.141018380555026E-005
 CALCTMAT: IE=          29  ATOM:           4
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   762.143516018386
 Born           1  2.823042068048337E-002
 Born           2  6.226114488183393E-005
 CALCTMAT: IE=          30  ATOM:           4
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   753.709976924470
 Born           1  2.817048457157670E-002
 Born           2  6.278694676101265E-005
 CALCTMAT: IE=          31  ATOM:           4
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   743.059866712663
 Born           1  2.799594017990889E-002
 Born           2  6.299319714568129E-005
 CALCTMAT: IE=          32  ATOM:           4
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   731.465490857219
 Born           1  2.774715735504141E-002
 Born           2  6.294439507298747E-005
 CALCTMAT: IE=          33  ATOM:           4
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   720.519336453673
 Born           1  2.747961760010794E-002
 Born           2  6.274587848649088E-005
 CALCTMAT: IE=          34  ATOM:           4
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   711.784390642594
 Born           1  2.725052446351595E-002
 Born           2  6.251452246927179E-005
 CALCTMAT: IE=          35  ATOM:           4
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   706.498817073376
 Born           1  2.710662989926128E-002
 Born           2  6.234986362049955E-005
 CALCTMAT: IE=          36  ATOM:           4
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   685.716745455850
 Born           1  2.651133476430283E-002
 Born           2  6.156415457499291E-005
 CALCTMAT: IE=          37  ATOM:           4
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   596.296463219685
 Born           1  2.364235199708914E-002
 Born           2  5.674576830534376E-005
 CALCTMAT: IE=          38  ATOM:           4
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   487.027917457337
 Born           1  1.977659494810229E-002
 Born           2  4.920728393968466E-005
 CALCTMAT: IE=          39  ATOM:           4
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   473.458841653143
 Born           1  1.960796251904541E-002
 Born           2  4.977959066180752E-005
 CALCTMAT: IE=          40  ATOM:           4
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   503.009916535312
 Born           1  2.148000386147780E-002
 Born           2  5.575623949343557E-005
 CALCTMAT: IE=          41  ATOM:           4
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   544.201780663779
 Born           1  2.396935335199008E-002
 Born           2  6.349786157097086E-005
 CALCTMAT: IE=          42  ATOM:           4
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   602.057843531658
 Born           1  2.731327299162470E-002
 Born           2  7.366067953852156E-005
 CALCTMAT: IE=          43  ATOM:           4
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   682.632395219775
 Born           1  3.178452907012179E-002
 Born           2  8.699371695006072E-005
 CALCTMAT: IE=          44  ATOM:           4
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   788.945640345892
 Born           1  3.747677250072161E-002
 Born           2  1.037202058359513E-004
 CALCTMAT: IE=          45  ATOM:           4
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   906.106535533873
 Born           1  4.354305780267975E-002
 Born           2  1.213303169046271E-004
 atom:            4
 CALCTMAT: IE=           1  ATOM:           4
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   863.421588350865
 Born           1  2.725175982204674E-002
 Born           2  5.100428150848997E-005
 CALCTMAT: IE=           2  ATOM:           4
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   861.750810932593
 Born           1  2.712114645643351E-002
 Born           2  5.052983086083124E-005
 CALCTMAT: IE=           3  ATOM:           4
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   858.113704758385
 Born           1  2.690833815102124E-002
 Born           2  4.985421844901305E-005
 CALCTMAT: IE=           4  ATOM:           4
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   856.376558137994
 Born           1  2.682599893857889E-002
 Born           2  4.961891658144623E-005
 CALCTMAT: IE=           5  ATOM:           4
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   854.888205226420
 Born           1  2.679778365505665E-002
 Born           2  4.959729074882109E-005
 CALCTMAT: IE=           6  ATOM:           4
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   852.247630806972
 Born           1  2.674806393876909E-002
 Born           2  4.956037374574628E-005
 CALCTMAT: IE=           7  ATOM:           4
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   848.517141950886
 Born           1  2.667860210289891E-002
 Born           2  4.951155475796633E-005
 CALCTMAT: IE=           8  ATOM:           4
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   843.786110979643
 Born           1  2.659193360179414E-002
 Born           2  4.945571632050518E-005
 CALCTMAT: IE=           9  ATOM:           4
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   838.169027039066
 Born           1  2.649133196333000E-002
 Born           2  4.939920276414817E-005
 CALCTMAT: IE=          10  ATOM:           4
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   831.803615574280
 Born           1  2.638077555323517E-002
 Born           2  4.934979026488645E-005
 CALCTMAT: IE=          11  ATOM:           4
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   824.848692257461
 Born           1  2.626490951423973E-002
 Born           2  4.931665393423945E-005
 CALCTMAT: IE=          12  ATOM:           4
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   817.481764459220
 Born           1  2.614900239227488E-002
 Born           2  4.931033027250822E-005
 CALCTMAT: IE=          13  ATOM:           4
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   809.896384412971
 Born           1  2.603889604177081E-002
 Born           2  4.934267097374069E-005
 CALCTMAT: IE=          14  ATOM:           4
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   802.299197685626
 Born           1  2.594094500175693E-002
 Born           2  4.942677824709863E-005
 CALCTMAT: IE=          15  ATOM:           4
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   794.906523960555
 Born           1  2.586193752257163E-002
 Born           2  4.957690268483008E-005
 CALCTMAT: IE=          16  ATOM:           4
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   787.940137361969
 Born           1  2.580898417922872E-002
 Born           2  4.980827015902625E-005
 CALCTMAT: IE=          17  ATOM:           4
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   781.621655071737
 Born           1  2.578935080330028E-002
 Born           2  5.013678558924271E-005
 CALCTMAT: IE=          18  ATOM:           4
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   776.164568082561
 Born           1  2.581019982369512E-002
 Born           2  5.057853575170022E-005
 CALCTMAT: IE=          19  ATOM:           4
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   771.762447986796
 Born           1  2.587818850878887E-002
 Born           2  5.114898752113651E-005
 CALCTMAT: IE=          20  ATOM:           4
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   768.571311960775
 Born           1  2.599885610057505E-002
 Born           2  5.186175394288188E-005
 CALCTMAT: IE=          21  ATOM:           4
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   766.683820207050
 Born           1  2.617571667269864E-002
 Born           2  5.272676277134547E-005
 CALCTMAT: IE=          22  ATOM:           4
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   766.093632951124
 Born           1  2.640896300225422E-002
 Born           2  5.374754868879535E-005
 CALCTMAT: IE=          23  ATOM:           4
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   766.651008784587
 Born           1  2.669371040433897E-002
 Born           2  5.491722174125005E-005
 CALCTMAT: IE=          24  ATOM:           4
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   768.016540594576
 Born           1  2.701789159916495E-002
 Born           2  5.621293392846976E-005
 CALCTMAT: IE=          25  ATOM:           4
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   769.628722565088
 Born           1  2.736037209782352E-002
 Born           2  5.758997904236808E-005
 CALCTMAT: IE=          26  ATOM:           4
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   770.711351566689
 Born           1  2.769042452547128E-002
 Born           2  5.897840414344362E-005
 CALCTMAT: IE=          27  ATOM:           4
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   770.353680162611
 Born           1  2.797001935176745E-002
 Born           2  6.028590512331594E-005
 CALCTMAT: IE=          28  ATOM:           4
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   767.687276643405
 Born           1  2.816008289371513E-002
 Born           2  6.141020833163418E-005
 CALCTMAT: IE=          29  ATOM:           4
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   762.143516532845
 Born           1  2.823042823931681E-002
 Born           2  6.226117036095834E-005
 CALCTMAT: IE=          30  ATOM:           4
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   753.709977971694
 Born           1  2.817049233858851E-002
 Born           2  6.278697300066813E-005
 CALCTMAT: IE=          31  ATOM:           4
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   743.059868334121
 Born           1  2.799594810256722E-002
 Born           2  6.299322397155339E-005
 CALCTMAT: IE=          32  ATOM:           4
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   731.465493030338
 Born           1  2.774716538278028E-002
 Born           2  6.294442235308568E-005
 CALCTMAT: IE=          33  ATOM:           4
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   720.519339097109
 Born           1  2.747962569093272E-002
 Born           2  6.274590603877176E-005
 CALCTMAT: IE=          34  ATOM:           4
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   711.784393632646
 Born           1  2.725053258724679E-002
 Born           2  6.251455018440462E-005
 CALCTMAT: IE=          35  ATOM:           4
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   706.498820262210
 Born           1  2.710663803698591E-002
 Born           2  6.234989139794627E-005
 CALCTMAT: IE=          36  ATOM:           4
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   685.716749355507
 Born           1  2.651134292353900E-002
 Born           2  6.156418253161401E-005
 CALCTMAT: IE=          37  ATOM:           4
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   596.296469171202
 Born           1  2.364235989172094E-002
 Born           2  5.674579571402456E-005
 CALCTMAT: IE=          38  ATOM:           4
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   487.027924237824
 Born           1  1.977660208942084E-002
 Born           2  4.920730927182856E-005
 CALCTMAT: IE=          39  ATOM:           4
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   473.458849186563
 Born           1  1.960796995711808E-002
 Born           2  4.977961698455090E-005
 CALCTMAT: IE=          40  ATOM:           4
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   503.009926061755
 Born           1  2.148001253262351E-002
 Born           2  5.575626962379483E-005
 CALCTMAT: IE=          41  ATOM:           4
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   544.201793054055
 Born           1  2.396936359832239E-002
 Born           2  6.349789660271809E-005
 CALCTMAT: IE=          42  ATOM:           4
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   602.057860231479
 Born           1  2.731328528352943E-002
 Born           2  7.366072096010394E-005
 CALCTMAT: IE=          43  ATOM:           4
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   682.632418704548
 Born           1  3.178454403621495E-002
 Born           2  8.699376677651895E-005
 CALCTMAT: IE=          44  ATOM:           4
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   788.945674604647
 Born           1  3.747679085273189E-002
 Born           2  1.037202663579059E-004
 CALCTMAT: IE=          45  ATOM:           4
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   906.106584718306
 Born           1  4.354307980938256E-002
 Born           2  1.213303890418636E-004
 atom:            5
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   689.416456353723
 Born           1  2.819501224521614E-002
 Born           2  1.243173702144508E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   689.730563376744
 Born           1  2.822052087095675E-002
 Born           2  1.246767929334957E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   690.437398001549
 Born           1  2.828127424448618E-002
 Born           2  1.254982561910899E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   690.254530893837
 Born           1  2.828546649361210E-002
 Born           2  1.257026337272688E-004
 CALCTMAT: IE=           5  ATOM:           5
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   688.293535036915
 Born           1  2.820137709242111E-002
 Born           2  1.252203339449272E-004
 CALCTMAT: IE=           6  ATOM:           5
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   684.794890128579
 Born           1  2.805122524145551E-002
 Born           2  1.243582574719694E-004
 CALCTMAT: IE=           7  ATOM:           5
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   679.807324844719
 Born           1  2.783688750274862E-002
 Born           2  1.231256978703049E-004
 CALCTMAT: IE=           8  ATOM:           5
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   673.400607477302
 Born           1  2.756105659132868E-002
 Born           2  1.215360329922468E-004
 CALCTMAT: IE=           9  ATOM:           5
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   665.663201706797
 Born           1  2.722715008416906E-002
 Born           2  1.196062721951693E-004
 CALCTMAT: IE=          10  ATOM:           5
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   656.700072054305
 Born           1  2.683922818870824E-002
 Born           2  1.173566941265860E-004
 CALCTMAT: IE=          11  ATOM:           5
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   646.630214776686
 Born           1  2.640190247474473E-002
 Born           2  1.148104912423555E-004
 CALCTMAT: IE=          12  ATOM:           5
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   635.583973577636
 Born           1  2.592023854157095E-002
 Born           2  1.119934721917391E-004
 CALCTMAT: IE=          13  ATOM:           5
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   623.700238570035
 Born           1  2.539965789265227E-002
 Born           2  1.089339102857009E-004
 CALCTMAT: IE=          14  ATOM:           5
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   611.123632703848
 Born           1  2.484584561723336E-002
 Born           2  1.056626735148056E-004
 CALCTMAT: IE=          15  ATOM:           5
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   598.001787904119
 Born           1  2.426467217437100E-002
 Born           2  1.022138446064970E-004
 CALCTMAT: IE=          16  ATOM:           5
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   584.482807572719
 Born           1  2.366214013223102E-002
 Born           2  9.862614640188930E-005
 CALCTMAT: IE=          17  ATOM:           5
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   570.713004758557
 Born           1  2.304437036920656E-002
 Born           2  9.494561086714507E-005
 CALCTMAT: IE=          18  ATOM:           5
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   556.834997171941
 Born           1  2.241764612105318E-002
 Born           2  9.122995368123631E-005
 CALCTMAT: IE=          19  ATOM:           5
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   542.986229641612
 Born           1  2.178853255413354E-002
 Born           2  8.755464188589832E-005
 CALCTMAT: IE=          20  ATOM:           5
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   529.297972213944
 Born           1  2.116406949826402E-002
 Born           2  8.401874531570742E-005
 CALCTMAT: IE=          21  ATOM:           5
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   515.894782818447
 Born           1  2.055196712796646E-002
 Born           2  8.074442275654492E-005
 CALCTMAT: IE=          22  ATOM:           5
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   502.894290205225
 Born           1  1.996060723854274E-002
 Born           2  7.786001283298235E-005
 CALCTMAT: IE=          23  ATOM:           5
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   490.406955708276
 Born           1  1.939857706968514E-002
 Born           2  7.546400065496397E-005
 CALCTMAT: IE=          24  ATOM:           5
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   478.535379810494
 Born           1  1.887368899681977E-002
 Born           2  7.359014896764847E-005
 CALCTMAT: IE=          25  ATOM:           5
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   467.372980059924
 Born           1  1.839192870338901E-002
 Born           2  7.220295553052421E-005
 CALCTMAT: IE=          26  ATOM:           5
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   457.002388918031
 Born           1  1.795692624691648E-002
 Born           2  7.122384868356832E-005
 CALCTMAT: IE=          27  ATOM:           5
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   447.494210142640
 Born           1  1.757011082616011E-002
 Born           2  7.056269443956466E-005
 CALCTMAT: IE=          28  ATOM:           5
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   438.906592535232
 Born           1  1.723126852277000E-002
 Born           2  7.013717703903192E-005
 CALCTMAT: IE=          29  ATOM:           5
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   431.285698755381
 Born           1  1.693916775021252E-002
 Born           2  6.987970354939034E-005
 CALCTMAT: IE=          30  ATOM:           5
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   424.666873017056
 Born           1  1.669207403295477E-002
 Born           2  6.973756262649158E-005
 CALCTMAT: IE=          31  ATOM:           5
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   419.076216638585
 Born           1  1.648811338805290E-002
 Born           2  6.967072239171963E-005
 CALCTMAT: IE=          32  ATOM:           5
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   414.532300268691
 Born           1  1.632550621292755E-002
 Born           2  6.964932655582308E-005
 CALCTMAT: IE=          33  ATOM:           5
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   411.047802891098
 Born           1  1.620270810601909E-002
 Born           2  6.965158381842694E-005
 CALCTMAT: IE=          34  ATOM:           5
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   408.630912672276
 Born           1  1.611848890763352E-002
 Born           2  6.966217976335077E-005
 CALCTMAT: IE=          35  ATOM:           5
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   407.286056254724
 Born           1  1.607196138971087E-002
 Born           2  6.967116571466026E-005
 CALCTMAT: IE=          36  ATOM:           5
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   402.621597868394
 Born           1  1.591242279551859E-002
 Born           2  6.971876378362041E-005
 CALCTMAT: IE=          37  ATOM:           5
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   388.050537040454
 Born           1  1.543178843213519E-002
 Born           2  7.001658485081061E-005
 CALCTMAT: IE=          38  ATOM:           5
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   374.321943347478
 Born           1  1.500201464063163E-002
 Born           2  7.047466559498785E-005
 CALCTMAT: IE=          39  ATOM:           5
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   370.632833315085
 Born           1  1.482814323390017E-002
 Born           2  7.004124838105870E-005
 CALCTMAT: IE=          40  ATOM:           5
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   369.267147291151
 Born           1  1.465942846183287E-002
 Born           2  6.892701389032671E-005
 CALCTMAT: IE=          41  ATOM:           5
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   367.891193768124
 Born           1  1.448547180473527E-002
 Born           2  6.780712157610506E-005
 CALCTMAT: IE=          42  ATOM:           5
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   366.502435038887
 Born           1  1.430610155802379E-002
 Born           2  6.668623725164852E-005
 CALCTMAT: IE=          43  ATOM:           5
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   365.097983089938
 Born           1  1.412118543424734E-002
 Born           2  6.556945597564222E-005
 CALCTMAT: IE=          44  ATOM:           5
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   363.674556019004
 Born           1  1.393064179783176E-002
 Born           2  6.446214669109602E-005
 CALCTMAT: IE=          45  ATOM:           5
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   362.228434144944
 Born           1  1.373445092793216E-002
 Born           2  6.336975632274235E-005
 atom:            5
 CALCTMAT: IE=           1  ATOM:           5
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   689.416456394003
 Born           1  2.819501270512431E-002
 Born           2  1.243173741444313E-004
 CALCTMAT: IE=           2  ATOM:           5
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   689.730563416922
 Born           1  2.822052133125255E-002
 Born           2  1.246767968749388E-004
 CALCTMAT: IE=           3  ATOM:           5
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   690.437398041500
 Born           1  2.828127470573491E-002
 Born           2  1.254982601579311E-004
 CALCTMAT: IE=           4  ATOM:           5
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   690.254530933699
 Born           1  2.828546695491246E-002
 Born           2  1.257026376995262E-004
 CALCTMAT: IE=           5  ATOM:           5
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   688.293535076773
 Born           1  2.820137755235891E-002
 Born           2  1.252203379028702E-004
 CALCTMAT: IE=           6  ATOM:           5
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   684.794890168432
 Born           1  2.805122569896319E-002
 Born           2  1.243582614025727E-004
 CALCTMAT: IE=           7  ATOM:           5
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   679.807324884564
 Born           1  2.783688795679054E-002
 Born           2  1.231257017617900E-004
 CALCTMAT: IE=           8  ATOM:           5
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   673.400607517138
 Born           1  2.756105704090910E-002
 Born           2  1.215360368344478E-004
 CALCTMAT: IE=           9  ATOM:           5
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   665.663201746626
 Born           1  2.722715052834447E-002
 Born           2  1.196062759763294E-004
 CALCTMAT: IE=          10  ATOM:           5
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   656.700072094128
 Born           1  2.683922862660630E-002
 Born           2  1.173566978369205E-004
 CALCTMAT: IE=          11  ATOM:           5
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   646.630214816509
 Born           1  2.640190290557825E-002
 Born           2  1.148104948729770E-004
 CALCTMAT: IE=          12  ATOM:           5
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   635.583973617463
 Born           1  2.592023896461049E-002
 Born           2  1.119934757334675E-004
 CALCTMAT: IE=          13  ATOM:           5
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   623.700238609876
 Born           1  2.539965830727435E-002
 Born           2  1.089339137313087E-004
 CALCTMAT: IE=          14  ATOM:           5
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   611.123632743712
 Born           1  2.484584602290652E-002
 Born           2  1.056626768573611E-004
 CALCTMAT: IE=          15  ATOM:           5
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   598.001787944020
 Born           1  2.426467257064773E-002
 Born           2  1.022138478417882E-004
 CALCTMAT: IE=          16  ATOM:           5
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   584.482807612670
 Born           1  2.366214051876772E-002
 Born           2  9.862614952391746E-005
 CALCTMAT: IE=          17  ATOM:           5
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   570.713004798575
 Born           1  2.304437074575955E-002
 Born           2  9.494561387343319E-005
 CALCTMAT: IE=          18  ATOM:           5
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   556.834997212044
 Born           1  2.241764648748005E-002
 Born           2  9.122995657096291E-005
 CALCTMAT: IE=          19  ATOM:           5
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   542.986229681820
 Born           1  2.178853291039920E-002
 Born           2  8.755464466020709E-005
 CALCTMAT: IE=          20  ATOM:           5
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   529.297972254274
 Born           1  2.116406984444407E-002
 Born           2  8.401874797886215E-005
 CALCTMAT: IE=          21  ATOM:           5
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   515.894782858914
 Born           1  2.055196746425476E-002
 Born           2  8.074442531689708E-005
 CALCTMAT: IE=          22  ATOM:           5
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   502.894290245841
 Born           1  1.996060756526950E-002
 Born           2  7.786001530271514E-005
 CALCTMAT: IE=          23  ATOM:           5
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   490.406955749048
 Born           1  1.939857738733466E-002
 Born           2  7.546400304901873E-005
 CALCTMAT: IE=          24  ATOM:           5
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   478.535379851420
 Born           1  1.887368930597597E-002
 Born           2  7.359015130282536E-005
 CALCTMAT: IE=          25  ATOM:           5
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   467.372980100994
 Born           1  1.839192900474762E-002
 Born           2  7.220295782227885E-005
 CALCTMAT: IE=          26  ATOM:           5
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   457.002388959228
 Born           1  1.795692654122593E-002
 Born           2  7.122385094387184E-005
 CALCTMAT: IE=          27  ATOM:           5
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   447.494210183941
 Born           1  1.757011111419662E-002
 Born           2  7.056269667901552E-005
 CALCTMAT: IE=          28  ATOM:           5
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   438.906592576613
 Born           1  1.723126880530252E-002
 Born           2  7.013717926485374E-005
 CALCTMAT: IE=          29  ATOM:           5
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   431.285698796818
 Born           1  1.693916802800052E-002
 Born           2  6.987970576697148E-005
 CALCTMAT: IE=          30  ATOM:           5
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   424.666873058526
 Born           1  1.669207430672120E-002
 Born           2  6.973756483940303E-005
 CALCTMAT: IE=          31  ATOM:           5
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   419.076216680073
 Born           1  1.648811365850205E-002
 Born           2  6.967072460251666E-005
 CALCTMAT: IE=          32  ATOM:           5
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   414.532300310183
 Born           1  1.632550648072610E-002
 Born           2  6.964932876569477E-005
 CALCTMAT: IE=          33  ATOM:           5
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   411.047802932588
 Born           1  1.620270837181658E-002
 Born           2  6.965158602817908E-005
 CALCTMAT: IE=          34  ATOM:           5
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   408.630912713761
 Born           1  1.611848917206194E-002
 Born           2  6.966218197306281E-005
 CALCTMAT: IE=          35  ATOM:           5
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   407.286056296206
 Born           1  1.607196165337693E-002
 Born           2  6.967116792501557E-005
 CALCTMAT: IE=          36  ATOM:           5
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   402.621597909855
 Born           1  1.591242305658130E-002
 Born           2  6.971876599520577E-005
 CALCTMAT: IE=          37  ATOM:           5
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   388.050537081778
 Born           1  1.543178868534439E-002
 Born           2  7.001658707098663E-005
 CALCTMAT: IE=          38  ATOM:           5
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   374.321943388555
 Born           1  1.500201488680268E-002
 Born           2  7.047466782884206E-005
 CALCTMAT: IE=          39  ATOM:           5
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   370.632833356490
 Born           1  1.482814347727757E-002
 Born           2  7.004125060133172E-005
 CALCTMAT: IE=          40  ATOM:           5
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   369.267147333367
 Born           1  1.465942870255282E-002
 Born           2  6.892701607622702E-005
 CALCTMAT: IE=          41  ATOM:           5
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   367.891193811173
 Born           1  1.448547204271458E-002
 Born           2  6.780712372759854E-005
 CALCTMAT: IE=          42  ATOM:           5
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   366.502435082790
 Born           1  1.430610179317733E-002
 Born           2  6.668623936895824E-005
 CALCTMAT: IE=          43  ATOM:           5
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   365.097983134719
 Born           1  1.412118566648404E-002
 Born           2  6.556945805867761E-005
 CALCTMAT: IE=          44  ATOM:           5
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   363.674556064687
 Born           1  1.393064202706235E-002
 Born           2  6.446214874013830E-005
 CALCTMAT: IE=          45  ATOM:           5
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   362.228434191558
 Born           1  1.373445115406111E-002
 Born           2  6.336975833841602E-005
 atom:            6
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   685.746514175373
 Born           1  1.886393913982633E-002
 Born           2  3.110349748845975E-005
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   686.069328670212
 Born           1  1.882058350406388E-002
 Born           2  3.086019542885866E-005
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   686.795610301614
 Born           1  1.878811679789336E-002
 Born           2  3.063490996918360E-005
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   686.620516084033
 Born           1  1.876899827398951E-002
 Born           2  3.055389739106660E-005
 CALCTMAT: IE=           5  ATOM:           6
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   684.660252660985
 Born           1  1.871919759307732E-002
 Born           2  3.047345561426526E-005
 CALCTMAT: IE=           6  ATOM:           6
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   681.162882446395
 Born           1  1.863031288659116E-002
 Born           2  3.032988040516556E-005
 CALCTMAT: IE=           7  ATOM:           6
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   676.177061555673
 Born           1  1.850352411960070E-002
 Born           2  3.012507220849422E-005
 CALCTMAT: IE=           8  ATOM:           6
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   669.772454970408
 Born           1  1.834052339464297E-002
 Born           2  2.986175165147275E-005
 CALCTMAT: IE=           9  ATOM:           6
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   662.037394611022
 Born           1  1.814345884263465E-002
 Born           2  2.954336432098645E-005
 CALCTMAT: IE=          10  ATOM:           6
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   653.076687524987
 Born           1  1.791488293980643E-002
 Born           2  2.917399179635943E-005
 CALCTMAT: IE=          11  ATOM:           6
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   643.009150178483
 Born           1  1.765769416992785E-002
 Born           2  2.875825117902693E-005
 CALCTMAT: IE=          12  ATOM:           6
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   631.964928305920
 Born           1  1.737507319266804E-002
 Born           2  2.830118514085034E-005
 CALCTMAT: IE=          13  ATOM:           6
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   620.082700882584
 Born           1  1.707041565739264E-002
 Born           2  2.780814632647129E-005
 CALCTMAT: IE=          14  ATOM:           6
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   607.506872662190
 Born           1  1.674726397990154E-002
 Born           2  2.728467884308467E-005
 CALCTMAT: IE=          15  ATOM:           6
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   594.384857908749
 Born           1  1.640924046780120E-002
 Born           2  2.673640208811020E-005
 CALCTMAT: IE=          16  ATOM:           6
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   580.864552604026
 Born           1  1.605998435729832E-002
 Born           2  2.616890062687168E-005
 CALCTMAT: IE=          17  ATOM:           6
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   567.092085415850
 Born           1  1.570309589971091E-002
 Born           2  2.558762929610506E-005
 CALCTMAT: IE=          18  ATOM:           6
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   553.209930030263
 Born           1  1.534209210488188E-002
 Born           2  2.499784909876052E-005
 CALCTMAT: IE=          19  ATOM:           6
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   539.355451224291
 Born           1  1.498038160066275E-002
 Born           2  2.440462584234444E-005
 CALCTMAT: IE=          20  ATOM:           6
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   525.659934224970
 Born           1  1.462126932424241E-002
 Born           2  2.381294113169844E-005
 CALCTMAT: IE=          21  ATOM:           6
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   512.248084728694
 Born           1  1.426799858190294E-002
 Born           2  2.322795550858298E-005
 CALCTMAT: IE=          22  ATOM:           6
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   499.237846016726
 Born           1  1.392381288992456E-002
 Born           2  2.265534627331260E-005
 CALCTMAT: IE=          23  ATOM:           6
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   486.740170832701
 Born           1  1.359197302724939E-002
 Born           2  2.210142285100104E-005
 CALCTMAT: IE=          24  ATOM:           6
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   474.858288911595
 Born           1  1.327566111707622E-002
 Born           2  2.157271345950199E-005
 CALCTMAT: IE=          25  ATOM:           6
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   463.686290606294
 Born           1  1.297780167492407E-002
 Born           2  2.107519678131956E-005
 CALCTMAT: IE=          26  ATOM:           6
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   453.307403612057
 Born           1  1.270091371241048E-002
 Born           2  2.061372836027237E-005
 CALCTMAT: IE=          27  ATOM:           6
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   443.792646714501
 Born           1  1.244705814289115E-002
 Born           2  2.019192284233568E-005
 CALCTMAT: IE=          28  ATOM:           6
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   435.200350033831
 Born           1  1.221785939463366E-002
 Born           2  1.981233295489064E-005
 CALCTMAT: IE=          29  ATOM:           6
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   427.576623643869
 Born           1  1.201455960458543E-002
 Born           2  1.947670231529126E-005
 CALCTMAT: IE=          30  ATOM:           6
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   420.956565022881
 Born           1  1.183808104800230E-002
 Born           2  1.918618588552232E-005
 CALCTMAT: IE=          31  ATOM:           6
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   415.365896147320
 Born           1  1.168908727599845E-002
 Born           2  1.894151969735926E-005
 CALCTMAT: IE=          32  ATOM:           6
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   410.822743602830
 Born           1  1.156803925691914E-002
 Born           2  1.874314808866068E-005
 CALCTMAT: IE=          33  ATOM:           6
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   407.339341405018
 Born           1  1.147524442222591E-002
 Born           2  1.859131952078133E-005
 CALCTMAT: IE=          34  ATOM:           6
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   404.923485809030
 Born           1  1.141089656145369E-002
 Born           2  1.848615699568037E-005
 CALCTMAT: IE=          35  ATOM:           6
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   403.579306367264
 Born           1  1.137509639431224E-002
 Born           2  1.842769220514714E-005
 CALCTMAT: IE=          36  ATOM:           6
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   398.917780944467
 Born           1  1.125095929519888E-002
 Born           2  1.822519917917774E-005
 CALCTMAT: IE=          37  ATOM:           6
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   384.362304271878
 Born           1  1.086348189797634E-002
 Born           2  1.759539420919053E-005
 CALCTMAT: IE=          38  ATOM:           6
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   370.658528281386
 Born           1  1.049882165175826E-002
 Born           2  1.700558981726155E-005
 CALCTMAT: IE=          39  ATOM:           6
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   366.942368077830
 Born           1  1.039983024612563E-002
 Born           2  1.684957109176486E-005
 CALCTMAT: IE=          40  ATOM:           6
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   365.507603165904
 Born           1  1.036122493729729E-002
 Born           2  1.679402633114762E-005
 CALCTMAT: IE=          41  ATOM:           6
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   364.060901387509
 Born           1  1.032203263871426E-002
 Born           2  1.673672676240981E-005
 CALCTMAT: IE=          42  ATOM:           6
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   362.599591694402
 Born           1  1.028216922910563E-002
 Born           2  1.667750559188315E-005
 CALCTMAT: IE=          43  ATOM:           6
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   361.120634273846
 Born           1  1.024154213880059E-002
 Born           2  1.661618921882145E-005
 CALCTMAT: IE=          44  ATOM:           6
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   359.620575235036
 Born           1  1.020004958112680E-002
 Born           2  1.655259796798756E-005
 CALCTMAT: IE=          45  ATOM:           6
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   358.095501239845
 Born           1  1.015757971796845E-002
 Born           2  1.648654630027824E-005
 atom:            6
 CALCTMAT: IE=           1  ATOM:           6
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 Born           0   685.746514176913
 Born           1  1.886393913724136E-002
 Born           2  3.110349749438511E-005
 CALCTMAT: IE=           2  ATOM:           6
 energy:           2  (-0.600000000000000,0.111427548874560)
 Born           0   686.069328671746
 Born           1  1.882058350147610E-002
 Born           2  3.086019542648089E-005
 CALCTMAT: IE=           3  ATOM:           6
 energy:           3  (-0.600000000000000,0.197738957094537)
 Born           0   686.795610303135
 Born           1  1.878811679530345E-002
 Born           2  3.063490998170112E-005
 CALCTMAT: IE=           4  ATOM:           6
 energy:           4  (-0.598717088007692,0.222855097749120)
 Born           0   686.620516085549
 Born           1  1.876899827141192E-002
 Born           2  3.055389740716914E-005
 CALCTMAT: IE=           5  ATOM:           6
 energy:           5  (-0.593253570041316,0.222855097749120)
 Born           0   684.660252662502
 Born           1  1.871919759049455E-002
 Born           2  3.047345563664824E-005
 CALCTMAT: IE=           6  ATOM:           6
 energy:           6  (-0.583477835400931,0.222855097749120)
 Born           0   681.162882447916
 Born           1  1.863031288400865E-002
 Born           2  3.032988043469169E-005
 CALCTMAT: IE=           7  ATOM:           6
 energy:           7  (-0.569478962240993,0.222855097749120)
 Born           0   676.177061557197
 Born           1  1.850352411703005E-002
 Born           2  3.012507224271830E-005
 CALCTMAT: IE=           8  ATOM:           6
 energy:           8  (-0.551387384225785,0.222855097749120)
 Born           0   669.772454971937
 Born           1  1.834052339207994E-002
 Born           2  2.986175167356568E-005
 CALCTMAT: IE=           9  ATOM:           6
 energy:           9  (-0.529371952678712,0.222855097749120)
 Born           0   662.037394612559
 Born           1  1.814345884012363E-002
 Born           2  2.954336434807375E-005
 CALCTMAT: IE=          10  ATOM:           6
 energy:          10  (-0.503638197977575,0.222855097749120)
 Born           0   653.076687526531
 Born           1  1.791488293733824E-002
 Born           2  2.917399180781847E-005
 CALCTMAT: IE=          11  ATOM:           6
 energy:          11  (-0.474426380277110,0.222855097749120)
 Born           0   643.009150180036
 Born           1  1.765769416748386E-002
 Born           2  2.875825119306207E-005
 CALCTMAT: IE=          12  ATOM:           6
 energy:          12  (-0.442009238184805,0.222855097749120)
 Born           0   631.964928307484
 Born           1  1.737507319026825E-002
 Born           2  2.830118516737660E-005
 CALCTMAT: IE=          13  ATOM:           6
 energy:          13  (-0.406689439575606,0.222855097749120)
 Born           0   620.082700884160
 Born           1  1.707041565505134E-002
 Born           2  2.780814634397746E-005
 CALCTMAT: IE=          14  ATOM:           6
 energy:          14  (-0.368796754608700,0.222855097749120)
 Born           0   607.506872663777
 Born           1  1.674726397761997E-002
 Born           2  2.728467884717725E-005
 CALCTMAT: IE=          15  ATOM:           6
 energy:          15  (-0.328684976288629,0.222855097749120)
 Born           0   594.384857910352
 Born           1  1.640924046558101E-002
 Born           2  2.673640208047155E-005
 CALCTMAT: IE=          16  ATOM:           6
 energy:          16  (-0.286728616971667,0.222855097749120)
 Born           0   580.864552605645
 Born           1  1.605998435514948E-002
 Born           2  2.616890063091000E-005
 CALCTMAT: IE=          17  ATOM:           6
 energy:          17  (-0.243319411528338,0.222855097749120)
 Born           0   567.092085417485
 Born           1  1.570309589756591E-002
 Born           2  2.558762931101970E-005
 CALCTMAT: IE=          18  ATOM:           6
 energy:          18  (-0.198862659755370,0.222855097749120)
 Born           0   553.209930031915
 Born           1  1.534209210279869E-002
 Born           2  2.499784911807882E-005
 CALCTMAT: IE=          19  ATOM:           6
 energy:          19  (-0.153773442161510,0.222855097749120)
 Born           0   539.355451225962
 Born           1  1.498038159865635E-002
 Born           2  2.440462583903862E-005
 CALCTMAT: IE=          20  ATOM:           6
 energy:          20  (-0.108472744446782,0.222855097749120)
 Born           0   525.659934226660
 Born           1  1.462126932227134E-002
 Born           2  2.381294116548474E-005
 CALCTMAT: IE=          21  ATOM:           6
 energy:          21  (-6.338352685292220E-002,0.222855097749120)
 Born           0   512.248084730404
 Born           1  1.426799857999867E-002
 Born           2  2.322795552718765E-005
 CALCTMAT: IE=          22  ATOM:           6
 energy:          22  (-1.892677507995380E-002,0.222855097749120)
 Born           0   499.237846018457
 Born           1  1.392381288805548E-002
 Born           2  2.265534629376166E-005
 CALCTMAT: IE=          23  ATOM:           6
 energy:          23  (2.448243036337455E-002,0.222855097749120)
 Born           0   486.740170834452
 Born           1  1.359197302543605E-002
 Born           2  2.210142286974691E-005
 CALCTMAT: IE=          24  ATOM:           6
 energy:          24  (6.643878968033681E-002,0.222855097749120)
 Born           0   474.858288913365
 Born           1  1.327566111531416E-002
 Born           2  2.157271348256368E-005
 CALCTMAT: IE=          25  ATOM:           6
 energy:          25  (0.106550568000408,0.222855097749120)
 Born           0   463.686290608084
 Born           1  1.297780167320632E-002
 Born           2  2.107519678293685E-005
 CALCTMAT: IE=          26  ATOM:           6
 energy:          26  (0.144443252967314,0.222855097749120)
 Born           0   453.307403613863
 Born           1  1.270091371073186E-002
 Born           2  2.061372838781561E-005
 CALCTMAT: IE=          27  ATOM:           6
 energy:          27  (0.179763051576513,0.222855097749120)
 Born           0   443.792646716322
 Born           1  1.244705814127861E-002
 Born           2  2.019192284158234E-005
 CALCTMAT: IE=          28  ATOM:           6
 energy:          28  (0.212180193668817,0.222855097749120)
 Born           0   435.200350035664
 Born           1  1.221785939300438E-002
 Born           2  1.981233298029748E-005
 CALCTMAT: IE=          29  ATOM:           6
 energy:          29  (0.241392011369283,0.222855097749120)
 Born           0   427.576623645711
 Born           1  1.201455960301569E-002
 Born           2  1.947670231117501E-005
 CALCTMAT: IE=          30  ATOM:           6
 energy:          30  (0.267125766070420,0.222855097749120)
 Born           0   420.956565024731
 Born           1  1.183808104646643E-002
 Born           2  1.918618588527795E-005
 CALCTMAT: IE=          31  ATOM:           6
 energy:          31  (0.289141197617493,0.222855097749120)
 Born           0   415.365896149177
 Born           1  1.168908727448642E-002
 Born           2  1.894151969611665E-005
 CALCTMAT: IE=          32  ATOM:           6
 energy:          32  (0.307232775632700,0.222855097749120)
 Born           0   410.822743604691
 Born           1  1.156803925541711E-002
 Born           2  1.874314807646788E-005
 CALCTMAT: IE=          33  ATOM:           6
 energy:          33  (0.321231648792639,0.222855097749120)
 Born           0   407.339341406881
 Born           1  1.147524442072001E-002
 Born           2  1.859131953552884E-005
 CALCTMAT: IE=          34  ATOM:           6
 energy:          34  (0.331007383433024,0.222855097749120)
 Born           0   404.923485810896
 Born           1  1.141089655996975E-002
 Born           2  1.848615700479788E-005
 CALCTMAT: IE=          35  ATOM:           6
 energy:          35  (0.336470901399400,0.222855097749120)
 Born           0   403.579306369130
 Born           1  1.137509639284598E-002
 Born           2  1.842769222094094E-005
 CALCTMAT: IE=          36  ATOM:           6
 energy:          36  (0.355556179948770,0.222855097749120)
 Born           0   398.917780946337
 Born           1  1.125095929374834E-002
 Born           2  1.822519917823302E-005
 CALCTMAT: IE=          37  ATOM:           6
 energy:          37  (0.416619083241359,0.222855097749120)
 Born           0   384.362304273752
 Born           1  1.086348189657859E-002
 Born           2  1.759539423582288E-005
 CALCTMAT: IE=          38  ATOM:           6
 energy:          38  (0.476354816003847,0.222855097749120)
 Born           0   370.658528283257
 Born           1  1.049882165042569E-002
 Born           2  1.700558982307968E-005
 CALCTMAT: IE=          39  ATOM:           6
 energy:          39  (0.489761629391708,0.206936876481326)
 Born           0   366.942368079723
 Born           1  1.039983024479535E-002
 Born           2  1.684957111431584E-005
 CALCTMAT: IE=          40  ATOM:           6
 energy:          40  (0.489761629391708,0.175100433945737)
 Born           0   365.507603167844
 Born           1  1.036122493597526E-002
 Born           2  1.679402633546583E-005
 CALCTMAT: IE=          41  ATOM:           6
 energy:          41  (0.489761629391708,0.143263991410149)
 Born           0   364.060901389498
 Born           1  1.032203263737994E-002
 Born           2  1.673672679414357E-005
 CALCTMAT: IE=          42  ATOM:           6
 energy:          42  (0.489761629391708,0.111427548874560)
 Born           0   362.599591696441
 Born           1  1.028216922779874E-002
 Born           2  1.667750560218262E-005
 CALCTMAT: IE=          43  ATOM:           6
 energy:          43  (0.489761629391708,7.959110633897150E-002)
 Born           0   361.120634275936
 Born           1  1.024154213748821E-002
 Born           2  1.661618922318597E-005
 CALCTMAT: IE=          44  ATOM:           6
 energy:          44  (0.489761629391708,4.775466380338290E-002)
 Born           0   359.620575237179
 Born           1  1.020004957981802E-002
 Born           2  1.655259798754324E-005
 CALCTMAT: IE=          45  ATOM:           6
 energy:          45  (0.489761629391708,1.591822126779430E-002)
 Born           0   358.095501242045
 Born           1  1.015757971668763E-002
 Born           2  1.648654632203717E-005
TBREF: GREF for energy:    1   -0.60000000    0.02511614
TBREF: GREF for energy:    2   -0.60000000    0.11142755
TBREF: GREF for energy:    3   -0.60000000    0.19773896
TBREF: GREF for energy:    4   -0.59871709    0.22285510
TBREF: GREF for energy:    5   -0.59325357    0.22285510
TBREF: GREF for energy:    6   -0.58347784    0.22285510
TBREF: GREF for energy:    7   -0.56947896    0.22285510
TBREF: GREF for energy:    8   -0.55138738    0.22285510
TBREF: GREF for energy:    9   -0.52937195    0.22285510
TBREF: GREF for energy:   10   -0.50363820    0.22285510
TBREF: GREF for energy:   11   -0.47442638    0.22285510
TBREF: GREF for energy:   12   -0.44200924    0.22285510
TBREF: GREF for energy:   13   -0.40668944    0.22285510
TBREF: GREF for energy:   14   -0.36879675    0.22285510
TBREF: GREF for energy:   15   -0.32868498    0.22285510
TBREF: GREF for energy:   16   -0.28672862    0.22285510
TBREF: GREF for energy:   17   -0.24331941    0.22285510
TBREF: GREF for energy:   18   -0.19886266    0.22285510
TBREF: GREF for energy:   19   -0.15377344    0.22285510
TBREF: GREF for energy:   20   -0.10847274    0.22285510
TBREF: GREF for energy:   21   -0.06338353    0.22285510
TBREF: GREF for energy:   22   -0.01892678    0.22285510
TBREF: GREF for energy:   23    0.02448243    0.22285510
TBREF: GREF for energy:   24    0.06643879    0.22285510
TBREF: GREF for energy:   25    0.10655057    0.22285510
TBREF: GREF for energy:   26    0.14444325    0.22285510
TBREF: GREF for energy:   27    0.17976305    0.22285510
TBREF: GREF for energy:   28    0.21218019    0.22285510
TBREF: GREF for energy:   29    0.24139201    0.22285510
TBREF: GREF for energy:   30    0.26712577    0.22285510
TBREF: GREF for energy:   31    0.28914120    0.22285510
TBREF: GREF for energy:   32    0.30723278    0.22285510
TBREF: GREF for energy:   33    0.32123165    0.22285510
TBREF: GREF for energy:   34    0.33100738    0.22285510
TBREF: GREF for energy:   35    0.33647090    0.22285510
TBREF: GREF for energy:   36    0.35555618    0.22285510
TBREF: GREF for energy:   37    0.41661908    0.22285510
TBREF: GREF for energy:   38    0.47635482    0.22285510
TBREF: GREF for energy:   39    0.48976163    0.20693688
TBREF: GREF for energy:   40    0.48976163    0.17510043
TBREF: GREF for energy:   41    0.48976163    0.14326399
TBREF: GREF for energy:   42    0.48976163    0.11142755
TBREF: GREF for energy:   43    0.48976163    0.07959111
TBREF: GREF for energy:   44    0.48976163    0.04775466
TBREF: GREF for energy:   45    0.48976163    0.01591822
===============================================================================
                              < KKR1a finished >
===============================================================================


===============================================================================
      Inversion algorithm used : BANDED MATRIX (slab)
===============================================================================

 ************ IE =   1 ENERGY =  -0.600000   0.025116 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   2 ENERGY =  -0.600000   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.600000   0.197739 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   4 ENERGY =  -0.598717   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   5 ENERGY =  -0.593254   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   6 ENERGY =  -0.583478   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   7 ENERGY =  -0.569479   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   8 ENERGY =  -0.551387   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   9 ENERGY =  -0.529372   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  10 ENERGY =  -0.503638   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  11 ENERGY =  -0.474426   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  12 ENERGY =  -0.442009   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  13 ENERGY =  -0.406689   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  14 ENERGY =  -0.368797   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  15 ENERGY =  -0.328685   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  16 ENERGY =  -0.286729   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  17 ENERGY =  -0.243319   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  18 ENERGY =  -0.198863   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  19 ENERGY =  -0.153773   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  20 ENERGY =  -0.108473   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  21 ENERGY =  -0.063384   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  22 ENERGY =  -0.018927   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  23 ENERGY =   0.024482   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  24 ENERGY =   0.066439   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  25 ENERGY =   0.106551   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  26 ENERGY =   0.144443   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  27 ENERGY =   0.179763   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  28 ENERGY =   0.212180   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  29 ENERGY =   0.241392   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  30 ENERGY =   0.267126   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  31 ENERGY =   0.289141   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  32 ENERGY =   0.307233   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  33 ENERGY =   0.321232   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  34 ENERGY =   0.331007   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  35 ENERGY =   0.336471   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  36 ENERGY =   0.355556   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  37 ENERGY =   0.416619   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  38 ENERGY =   0.476355   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  39 ENERGY =   0.489762   0.206937 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  40 ENERGY =   0.489762   0.175100 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  41 ENERGY =   0.489762   0.143264 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  42 ENERGY =   0.489762   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.489762   0.079591 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.489762   0.047755 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.489762   0.015918 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   1 ENERGY =  -0.600000   0.025116 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   2 ENERGY =  -0.600000   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.600000   0.197739 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   4 ENERGY =  -0.598717   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   5 ENERGY =  -0.593254   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   6 ENERGY =  -0.583478   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   7 ENERGY =  -0.569479   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   8 ENERGY =  -0.551387   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =   9 ENERGY =  -0.529372   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  10 ENERGY =  -0.503638   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  11 ENERGY =  -0.474426   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  12 ENERGY =  -0.442009   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  13 ENERGY =  -0.406689   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  14 ENERGY =  -0.368797   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  15 ENERGY =  -0.328685   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  16 ENERGY =  -0.286729   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  17 ENERGY =  -0.243319   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  18 ENERGY =  -0.198863   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  19 ENERGY =  -0.153773   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  20 ENERGY =  -0.108473   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  21 ENERGY =  -0.063384   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  22 ENERGY =  -0.018927   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  23 ENERGY =   0.024482   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  24 ENERGY =   0.066439   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  25 ENERGY =   0.106551   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  26 ENERGY =   0.144443   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  27 ENERGY =   0.179763   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  28 ENERGY =   0.212180   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  29 ENERGY =   0.241392   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  30 ENERGY =   0.267126   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  31 ENERGY =   0.289141   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  32 ENERGY =   0.307233   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  33 ENERGY =   0.321232   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  34 ENERGY =   0.331007   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  35 ENERGY =   0.336471   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  36 ENERGY =   0.355556   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  37 ENERGY =   0.416619   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  38 ENERGY =   0.476355   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  39 ENERGY =   0.489762   0.206937 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  40 ENERGY =   0.489762   0.175100 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  41 ENERGY =   0.489762   0.143264 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||
 ************ IE =  42 ENERGY =   0.489762   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.489762   0.079591 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.489762   0.047755 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.489762   0.015918 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
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 Born           0   367.891193811173
 Born           1  1.448547204271458E-002
 Born           2  6.780712372759854E-005
 energy          42 (0.489761629391708,0.111427548874560)
 Born           0   366.502435082790
 Born           1  1.430610179317733E-002
 Born           2  6.668623936895824E-005
 energy          43 (0.489761629391708,7.959110633897150E-002)
 Born           0   365.097983134719
 Born           1  1.412118566648404E-002
 Born           2  6.556945805867761E-005
 energy          44 (0.489761629391708,4.775466380338290E-002)
 Born           0   363.674556064687
 Born           1  1.393064202706235E-002
 Born           2  6.446214874013830E-005
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 Born           0   362.228434191558
 Born           1  1.373445115406111E-002
 Born           2  6.336975833841602E-005
 atom           6
 energy           1 (-0.600000000000000,2.511614065458324E-002)
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 Born           1  1.886393913982633E-002
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 energy           2 (-0.600000000000000,0.111427548874560)
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 Born           2  3.086019542885866E-005
 energy           3 (-0.600000000000000,0.197738957094537)
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 energy           9 (-0.529371952678712,0.222855097749120)
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 Born           1  1.814345884263465E-002
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 Born           0   653.076687524987
 Born           1  1.791488293980643E-002
 Born           2  2.917399179635943E-005
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 Born           0   643.009150178483
 Born           1  1.765769416992785E-002
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 Born           1  1.737507319266804E-002
 Born           2  2.830118514085034E-005
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 Born           1  1.605998435729832E-002
 Born           2  2.616890062687168E-005
 energy          17 (-0.243319411528338,0.222855097749120)
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 Born           1  1.570309589971091E-002
 Born           2  2.558762929610506E-005
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 Born           2  2.499784909876052E-005
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 Born           0   486.740170832701
 Born           1  1.359197302724939E-002
 Born           2  2.210142285100104E-005
 energy          24 (6.643878968033681E-002,0.222855097749120)
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 Born           1  1.270091371241048E-002
 Born           2  2.061372836027237E-005
 energy          27 (0.179763051576513,0.222855097749120)
 Born           0   443.792646714501
 Born           1  1.244705814289115E-002
 Born           2  2.019192284233568E-005
 energy          28 (0.212180193668817,0.222855097749120)
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 Born           2  1.981233295489064E-005
 energy          29 (0.241392011369283,0.222855097749120)
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 Born           2  1.947670231529126E-005
 energy          30 (0.267125766070420,0.222855097749120)
 Born           0   420.956565022881
 Born           1  1.183808104800230E-002
 Born           2  1.918618588552232E-005
 energy          31 (0.289141197617493,0.222855097749120)
 Born           0   415.365896147320
 Born           1  1.168908727599845E-002
 Born           2  1.894151969735926E-005
 energy          32 (0.307232775632700,0.222855097749120)
 Born           0   410.822743602830
 Born           1  1.156803925691914E-002
 Born           2  1.874314808866068E-005
 energy          33 (0.321231648792639,0.222855097749120)
 Born           0   407.339341405018
 Born           1  1.147524442222591E-002
 Born           2  1.859131952078133E-005
 energy          34 (0.331007383433024,0.222855097749120)
 Born           0   404.923485809030
 Born           1  1.141089656145369E-002
 Born           2  1.848615699568037E-005
 energy          35 (0.336470901399400,0.222855097749120)
 Born           0   403.579306367264
 Born           1  1.137509639431224E-002
 Born           2  1.842769220514714E-005
 energy          36 (0.355556179948770,0.222855097749120)
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 Born           2  1.822519917917774E-005
 energy          37 (0.416619083241359,0.222855097749120)
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 Born           2  1.759539420919053E-005
 energy          38 (0.476354816003847,0.222855097749120)
 Born           0   370.658528281386
 Born           1  1.049882165175826E-002
 Born           2  1.700558981726155E-005
 energy          39 (0.489761629391708,0.206936876481326)
 Born           0   366.942368077830
 Born           1  1.039983024612563E-002
 Born           2  1.684957109176486E-005
 energy          40 (0.489761629391708,0.175100433945737)
 Born           0   365.507603165904
 Born           1  1.036122493729729E-002
 Born           2  1.679402633114762E-005
 energy          41 (0.489761629391708,0.143263991410149)
 Born           0   364.060901387509
 Born           1  1.032203263871426E-002
 Born           2  1.673672676240981E-005
 energy          42 (0.489761629391708,0.111427548874560)
 Born           0   362.599591694402
 Born           1  1.028216922910563E-002
 Born           2  1.667750559188315E-005
 energy          43 (0.489761629391708,7.959110633897150E-002)
 Born           0   361.120634273846
 Born           1  1.024154213880059E-002
 Born           2  1.661618921882145E-005
 energy          44 (0.489761629391708,4.775466380338290E-002)
 Born           0   359.620575235036
 Born           1  1.020004958112680E-002
 Born           2  1.655259796798756E-005
 energy          45 (0.489761629391708,1.591822126779430E-002)
 Born           0   358.095501239845
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 Born           2  1.648654630027824E-005
 atom           6
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 Born           1  1.886393913724136E-002
 Born           2  3.110349749438511E-005
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 Born           2  3.063490998170112E-005
 energy           4 (-0.598717088007692,0.222855097749120)
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 Born           2  3.055389740716914E-005
 energy           5 (-0.593253570041316,0.222855097749120)
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 energy           6 (-0.583477835400931,0.222855097749120)
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 energy           8 (-0.551387384225785,0.222855097749120)
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 Born           2  2.917399180781847E-005
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 Born           1  1.765769416748386E-002
 Born           2  2.875825119306207E-005
 energy          12 (-0.442009238184805,0.222855097749120)
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 Born           2  2.830118516737660E-005
 energy          13 (-0.406689439575606,0.222855097749120)
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 energy          14 (-0.368796754608700,0.222855097749120)
 Born           0   607.506872663777
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 energy          15 (-0.328684976288629,0.222855097749120)
 Born           0   594.384857910352
 Born           1  1.640924046558101E-002
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 energy          16 (-0.286728616971667,0.222855097749120)
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 energy          18 (-0.198862659755370,0.222855097749120)
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 Born           2  2.499784911807882E-005
 energy          19 (-0.153773442161510,0.222855097749120)
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 energy          20 (-0.108472744446782,0.222855097749120)
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 energy          22 (-1.892677507995380E-002,0.222855097749120)
 Born           0   499.237846018457
 Born           1  1.392381288805548E-002
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 energy          23 (2.448243036337455E-002,0.222855097749120)
 Born           0   486.740170834452
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 Born           2  1.894151969611665E-005
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 Born           0   407.339341406881
 Born           1  1.147524442072001E-002
 Born           2  1.859131953552884E-005
 energy          34 (0.331007383433024,0.222855097749120)
 Born           0   404.923485810896
 Born           1  1.141089655996975E-002
 Born           2  1.848615700479788E-005
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 energy          36 (0.355556179948770,0.222855097749120)
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 Born           2  1.822519917823302E-005
 energy          37 (0.416619083241359,0.222855097749120)
 Born           0   384.362304273752
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 energy          38 (0.476354816003847,0.222855097749120)
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 energy          42 (0.489761629391708,0.111427548874560)
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 Born           0   361.120634275936
 Born           1  1.024154213748821E-002
 Born           2  1.661618922318597E-005
 energy          44 (0.489761629391708,4.775466380338290E-002)
 Born           0   359.620575237179
 Born           1  1.020004957981802E-002
 Born           2  1.655259798754324E-005
 energy          45 (0.489761629391708,1.591822126779430E-002)
 Born           0   358.095501242045
 Born           1  1.015757971668763E-002
 Born           2  1.648654632203717E-005

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

   ATOM        Ne spin dn  Ne spin up    m_spin
   =================================================
      1   s =  0.00133594  0.00133594    0.0000
          p =  0.00057376  0.00057376    0.0000
          d =  0.00010673  0.00010673    0.0000
          ns  -0.00000222 -0.00000222    0.0000
          ------------------------------------
          TOT  0.00201421  0.00201421    0.0000
                           0.00402842
   ===========================================
      2   s =  0.05818271  0.05818271    0.0000
          p =  0.03951179  0.03951179    0.0000
          d =  0.01718170  0.01718170   -0.0000
          ns   0.00011144  0.00011144    0.0000
          ------------------------------------
          TOT  0.11498764  0.11498764    0.0000
                           0.22997528
   ===========================================
      3   s =  0.29819774  0.29819774    0.0000
          p =  0.26182538  0.26182538    0.0000
          d =  3.25778940  3.25778928   -0.0000
          ns  -0.00377531 -0.00377531   -0.0000
          ------------------------------------
          TOT  3.81403721  3.81403710   -0.0000
                           7.62807431
   ===========================================
      4   s =  0.29819774  0.29819774    0.0000
          p =  0.26182538  0.26182538    0.0000
          d =  3.25778940  3.25778928   -0.0000
          ns  -0.00377531 -0.00377531   -0.0000
          ------------------------------------
          TOT  3.81403721  3.81403710   -0.0000
                           7.62807431
   ===========================================
      5   s =  0.05818271  0.05818271    0.0000
          p =  0.03951179  0.03951179    0.0000
          d =  0.01718170  0.01718170   -0.0000
          ns   0.00011144  0.00011144    0.0000
          ------------------------------------
          TOT  0.11498764  0.11498764    0.0000
                           0.22997528
   ===========================================
      6   s =  0.00133594  0.00133594    0.0000
          p =  0.00057376  0.00057376    0.0000
          d =  0.00010673  0.00010673    0.0000
          ns  -0.00000222 -0.00000222    0.0000
          ------------------------------------
          TOT  0.00201421  0.00201421    0.0000
                           0.00402842

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

 Sum of valence charges of atoms (local summation)   15.7241560269317

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   26.000000         core charge =    18.000000
    nuclear charge   26.000000         core charge =    18.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000

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

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


*******************************************************************************
                   ****** ITERATION :  10 OUT OF  10 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell =  0.004028
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.229975
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    3 charge in wigner seitz cell = 25.628074
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom    4 charge in wigner seitz cell = 25.628074
       spin moment in wigner seitz cell = -0.000000
  =============================================================================
  Atom    5 charge in wigner seitz cell =  0.229975
       spin moment in wigner seitz cell =  0.000000
  =============================================================================
  Atom    6 charge in wigner seitz cell =  0.004028
       spin moment in wigner seitz cell =  0.000000

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.275844
                    TOTAL mag. moment in unit cell =    -0.000000

                old E Fermi   0.4897616294 Delta E_F =  -0.30523538E-02
                new E FERMI   0.4928139832  DOS(E_F) =    15.061817
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.004028  1.025924D-01  1.257587D-03
                  2    0.229975 -1.577514D-01  5.103884D-02
                  3   -0.371926 -8.512884D-03  3.562002D-02
                  4   -0.371926 -8.512884D-03 -3.562002D-02
                  5    0.229975 -1.577514D-01 -5.103884D-02
                  6    0.004028  1.025924D-01 -1.257587D-03
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           5           3
 in espcb:           2           0           5           3
 in espcb:           3           0           5           3
 in espcb:           4           1           5           3
 in espcb:           5           1           5           3
 in espcb:           1           0           6           3
 in espcb:           2           0           6           3
 in espcb:           3           0           6           3
 in espcb:           4           1           6           3
 in espcb:           5           1           6           3
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           1           7           4
 in espcb:           5           1           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           1           8           4
 in espcb:           5           1           8           4
  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
 Vacancies are ignored for VBC
  VOL INT.    54.244587223  VAV INT.   -49.069765998  VMT ZERO     0.904602072
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  3.1264D-01  ,  v+ - v- =  5.7030D-12
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.2836D-02  ,  v+ - v- =  5.6279D-12
      rms-error for atom  2 :v+ + v- =  9.2533D-02  ,  v+ - v- =  6.7183D-11
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.3126D-01  ,  v+ - v- =  6.4613D-11
      rms-error for atom  3 :v+ + v- =  1.5846D-01  ,  v+ - v- =  5.9049D-07
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.4353D-01  ,  v+ - v- =  2.7843D-10
      rms-error for atom  4 :v+ + v- =  1.5846D-01  ,  v+ - v- =  5.9049D-07
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.4353D-01  ,  v+ - v- =  2.7843D-10
      rms-error for atom  5 :v+ + v- =  9.2533D-02  ,  v+ - v- =  6.7184D-11
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.3126D-01  ,  v+ - v- =  6.4613D-11
      rms-error for atom  6 :v+ + v- =  3.1264D-01  ,  v+ - v- =  5.7030D-12
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.2836D-02  ,  v+ - v- =  5.6280D-12
-------------------------------------------------------------------------------

      ITERATION  10 average rms-error : v+ + v- =  2.3827D-01
                                        v+ - v- =  3.4092D-07
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  spin down
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01183982 p =     0.00023995
                                d =     0.00005116
                                ns     -0.00000172
     single particle energies  spin  up
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01183982 p =     0.00023995
                                d =     0.00005116
                                ns     -0.00000172
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.02425843
                                   band energy per atom :    0.0242584336

     coulomb  contribution :   0      0.00023092  1     -0.00000354
                               2     -0.00000101  3     -0.00000010
                               4     -0.00000023
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00022604

     ex.-cor. contribution :   0     -0.00031575  1     -0.00010964
                               2     -0.00000412  3      0.00000100
                               4      0.00000029
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00042823

     eff. pot. contribution     :     -0.00244999
     total double counting contribution                 :     -0.00265218

   Total contribution of atom  1 =     0.02160625
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.03418689 p =     0.01497639
                                d =     0.00654863
                                ns      0.00005606
     single particle energies  spin  up
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.03418689 p =     0.01497639
                                d =     0.00654863
                                ns      0.00005606
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.11153592
                                   band energy per atom :    0.1115359238

     coulomb  contribution :   0      0.00461217  1     -0.00673287
                               2     -0.00082771  3      0.00004404
                               4      0.00000795
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00289642

     ex.-cor. contribution :   0     -0.05741419  1     -0.01804415
                               2     -0.00084070  3      0.00008006
                               4     -0.00006312
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07628210

     eff. pot. contribution     :     -0.11848898
     total double counting contribution                 :     -0.19766749

   Total contribution of atom  2 =    -0.08613157
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down
         core   contribution :  s =  -578.21898439 p =  -161.58460485

       valence  contribution :  s =     0.07545218 p =     0.08692119
                                d =     1.24259994
                                ns     -0.00095040
     single particle energies  spin  up
         core   contribution :  s =  -578.21898912 p =  -161.58460484

       valence  contribution :  s =     0.07545218 p =     0.08692119
                                d =     1.24259989
                                ns     -0.00095040
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1476.79913743
                                   band energy per atom :    2.8080457684

     coulomb  contribution :   0   1073.12881013  1     -0.00078130
                               2     -0.00031844  3      0.00007460
                               4      0.00093239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1073.12871737

     ex.-cor. contribution :   0   -107.42352220  1     -0.00858358
                               2     -0.00246734  3     -0.00065178
                               4      0.00316717
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.43205773

     eff. pot. contribution     :  -2029.79091607
     total double counting contribution                 :  -1064.09425644

   Total contribution of atom  3 = -2540.89339386
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down
         core   contribution :  s =  -578.21898439 p =  -161.58460485

       valence  contribution :  s =     0.07545218 p =     0.08692119
                                d =     1.24259994
                                ns     -0.00095040
     single particle energies  spin  up
         core   contribution :  s =  -578.21898912 p =  -161.58460484

       valence  contribution :  s =     0.07545218 p =     0.08692119
                                d =     1.24259989
                                ns     -0.00095040
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1476.79913743
                                   band energy per atom :    2.8080457684

     coulomb  contribution :   0   1073.12881013  1     -0.00078130
                               2     -0.00031844  3      0.00007460
                               4      0.00093239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1073.12871737

     ex.-cor. contribution :   0   -107.42352220  1     -0.00858358
                               2     -0.00246734  3     -0.00065178
                               4      0.00316717
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.43205773

     eff. pot. contribution     :  -2029.79091607
     total double counting contribution                 :  -1064.09425644

   Total contribution of atom  4 = -2540.89339386
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.03418689 p =     0.01497639
                                d =     0.00654863
                                ns      0.00005606
     single particle energies  spin  up
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.03418689 p =     0.01497639
                                d =     0.00654863
                                ns      0.00005606
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.11153592
                                   band energy per atom :    0.1115359238

     coulomb  contribution :   0      0.00461217  1     -0.00673287
                               2     -0.00082771  3      0.00004404
                               4      0.00000795
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00289642

     ex.-cor. contribution :   0     -0.05741419  1     -0.01804415
                               2     -0.00084070  3      0.00008006
                               4     -0.00006312
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.07628210

     eff. pot. contribution     :     -0.11848898
     total double counting contribution                 :     -0.19766749

   Total contribution of atom  5 =    -0.08613157
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01183982 p =     0.00023995
                                d =     0.00005116
                                ns     -0.00000172
     single particle energies  spin  up
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.01183982 p =     0.00023995
                                d =     0.00005116
                                ns     -0.00000172
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.02425843
                                   band energy per atom :    0.0242584336

     coulomb  contribution :   0      0.00023092  1     -0.00000354
                               2     -0.00000101  3     -0.00000010
                               4     -0.00000023
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00022604

     ex.-cor. contribution :   0     -0.00031575  1     -0.00010964
                               2     -0.00000412  3      0.00000100
                               4      0.00000029
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00042823

     eff. pot. contribution     :     -0.00244999
     total double counting contribution                 :     -0.00265218

   Total contribution of atom  6 =     0.02160625
   ----------------------------------------------------------------------
                                   sum of band energies :    5.8876802517
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -5081.91583836
                                eV  :           -69143.53051351
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
