# 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 >
===============================================================================

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##############################################################################
               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
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
