# 2-Coordinate Scan of Total Energy # Title = # X-axis = Scan Coordinate 1 = R1 (Å) # Y-axis = Scan Coordinate 2 = R2 (Å) # Z-axis = Energy = V (hartree) # # List Format # Node X Y Z ----------------------------------------------------------------------- 1 1 6.0000000000E-01 6.0000000000E-01 -1.5465448081E+00 1 2 6.0000000000E-01 6.5000000000E-01 -1.5700459512E+00 1 3 6.0000000000E-01 7.0000000000E-01 -1.5876843894E+00 1 4 6.0000000000E-01 7.5000000000E-01 -1.6011011927E+00 1 5 6.0000000000E-01 8.0000000000E-01 -1.6114475028E+00 1 6 6.0000000000E-01 8.5000000000E-01 -1.6195401812E+00 1 7 6.0000000000E-01 9.0000000000E-01 -1.6259639388E+00 1 8 6.0000000000E-01 9.5000000000E-01 -1.6311398738E+00 1 9 6.0000000000E-01 1.0000000000E+00 -1.6353726857E+00 1 10 6.0000000000E-01 1.0500000000E+00 -1.6388838744E+00 1 11 6.0000000000E-01 1.1000000000E+00 -1.6418353019E+00 1 12 6.0000000000E-01 1.1500000000E+00 -1.6443459856E+00 1 13 6.0000000000E-01 1.2000000000E+00 -1.6465040195E+00 1 14 6.0000000000E-01 1.2500000000E+00 -1.6483750961E+00 1 15 6.0000000000E-01 1.3000000000E+00 -1.6500085899E+00 1 16 6.0000000000E-01 1.3500000000E+00 -1.6514419824E+00 1 17 6.0000000000E-01 1.4000000000E+00 -1.6527040755E+00 1 18 6.0000000000E-01 1.4500000000E+00 -1.6538174087E+00 1 19 6.0000000000E-01 1.5000000000E+00 -1.6548000106E+00 1 20 6.0000000000E-01 1.5500000000E+00 -1.6556667349E+00 1 21 6.0000000000E-01 1.6000000000E+00 -1.6564301668E+00 1 22 6.0000000000E-01 1.6500000000E+00 -1.6571012524E+00 1 23 6.0000000000E-01 1.7000000000E+00 -1.6576897262E+00 1 24 6.0000000000E-01 1.7500000000E+00 -1.6582043058E+00 1 25 6.0000000000E-01 1.8000000000E+00 -1.6586528855E+00 1 26 6.0000000000E-01 1.8500000000E+00 -1.6590426323E+00 1 27 6.0000000000E-01 1.9000000000E+00 -1.6593800095E+00 1 28 6.0000000000E-01 1.9500000000E+00 -1.6596709098E+00 1 29 6.0000000000E-01 2.0000000000E+00 -1.6599207013E+00 2 1 6.5000000000E-01 6.0000000000E-01 -1.5700459512E+00 2 2 6.5000000000E-01 6.5000000000E-01 -1.5925293253E+00 2 3 6.5000000000E-01 7.0000000000E-01 -1.6091676249E+00 2 4 6.5000000000E-01 7.5000000000E-01 -1.6216171937E+00 2 5 6.5000000000E-01 8.0000000000E-01 -1.6310428602E+00 2 6 6.5000000000E-01 8.5000000000E-01 -1.6382723090E+00 2 7 6.5000000000E-01 9.0000000000E-01 -1.6438977376E+00 2 8 6.5000000000E-01 9.5000000000E-01 -1.6483444419E+00 2 9 6.5000000000E-01 1.0000000000E+00 -1.6519184193E+00 2 10 6.5000000000E-01 1.0500000000E+00 -1.6548400967E+00 2 11 6.5000000000E-01 1.1000000000E+00 -1.6572684766E+00 2 12 6.5000000000E-01 1.1500000000E+00 -1.6593184715E+00 2 13 6.5000000000E-01 1.2000000000E+00 -1.6610732907E+00 2 14 6.5000000000E-01 1.2500000000E+00 -1.6625933447E+00 2 15 6.5000000000E-01 1.3000000000E+00 -1.6639226253E+00 2 16 6.5000000000E-01 1.3500000000E+00 -1.6650933530E+00 2 17 6.5000000000E-01 1.4000000000E+00 -1.6661293477E+00 2 18 6.5000000000E-01 1.4500000000E+00 -1.6670485387E+00 2 19 6.5000000000E-01 1.5000000000E+00 -1.6678647703E+00 2 20 6.5000000000E-01 1.5500000000E+00 -1.6685891471E+00 2 21 6.5000000000E-01 1.6000000000E+00 -1.6692309358E+00 2 22 6.5000000000E-01 1.6500000000E+00 -1.6697981703E+00 2 23 6.5000000000E-01 1.7000000000E+00 -1.6702980455E+00 2 24 6.5000000000E-01 1.7500000000E+00 -1.6707370828E+00 2 25 6.5000000000E-01 1.8000000000E+00 -1.6711212794E+00 2 26 6.5000000000E-01 1.8500000000E+00 -1.6714561724E+00 2 27 6.5000000000E-01 1.9000000000E+00 -1.6717468284E+00 2 28 6.5000000000E-01 1.9500000000E+00 -1.6719979408E+00 2 29 6.5000000000E-01 2.0000000000E+00 -1.6722138518E+00 3 1 7.0000000000E-01 6.0000000000E-01 -1.5876843894E+00 3 2 7.0000000000E-01 6.5000000000E-01 -1.6091676249E+00 3 3 7.0000000000E-01 7.0000000000E-01 -1.6248160044E+00 3 4 7.0000000000E-01 7.5000000000E-01 -1.6363003270E+00 3 5 7.0000000000E-01 8.0000000000E-01 -1.6447988370E+00 3 6 7.0000000000E-01 8.5000000000E-01 -1.6511506987E+00 3 7 7.0000000000E-01 9.0000000000E-01 -1.6559568967E+00 3 8 7.0000000000E-01 9.5000000000E-01 -1.6596485882E+00 3 9 7.0000000000E-01 1.0000000000E+00 -1.6625348176E+00 3 10 7.0000000000E-01 1.0500000000E+00 -1.6648365899E+00 3 11 7.0000000000E-01 1.1000000000E+00 -1.6667114665E+00 3 12 7.0000000000E-01 1.1500000000E+00 -1.6682713802E+00 3 13 7.0000000000E-01 1.2000000000E+00 -1.6695954790E+00 3 14 7.0000000000E-01 1.2500000000E+00 -1.6707394325E+00 3 15 7.0000000000E-01 1.3000000000E+00 -1.6717421464E+00 3 16 7.0000000000E-01 1.3500000000E+00 -1.6726306757E+00 3 17 7.0000000000E-01 1.4000000000E+00 -1.6734237954E+00 3 18 7.0000000000E-01 1.4500000000E+00 -1.6741346504E+00 3 19 7.0000000000E-01 1.5000000000E+00 -1.6747726536E+00 3 20 7.0000000000E-01 1.5500000000E+00 -1.6753448791E+00 3 21 7.0000000000E-01 1.6000000000E+00 -1.6758569851E+00 3 22 7.0000000000E-01 1.6500000000E+00 -1.6763138156E+00 3 23 7.0000000000E-01 1.7000000000E+00 -1.6767197718E+00 3 24 7.0000000000E-01 1.7500000000E+00 -1.6770789550E+00 3 25 7.0000000000E-01 1.8000000000E+00 -1.6773952738E+00 3 26 7.0000000000E-01 1.8500000000E+00 -1.6776724746E+00 3 27 7.0000000000E-01 1.9000000000E+00 -1.6779140961E+00 3 28 7.0000000000E-01 1.9500000000E+00 -1.6781235266E+00 3 29 7.0000000000E-01 2.0000000000E+00 -1.6783039973E+00 4 1 7.5000000000E-01 6.0000000000E-01 -1.6011011927E+00 4 2 7.5000000000E-01 6.5000000000E-01 -1.6216171937E+00 4 3 7.5000000000E-01 7.0000000000E-01 -1.6363003270E+00 4 4 7.5000000000E-01 7.5000000000E-01 -1.6468343904E+00 4 5 7.5000000000E-01 8.0000000000E-01 -1.6544107473E+00 4 6 7.5000000000E-01 8.5000000000E-01 -1.6598804443E+00 4 7 7.5000000000E-01 9.0000000000E-01 -1.6638544217E+00 4 8 7.5000000000E-01 9.5000000000E-01 -1.6667713531E+00 4 9 7.5000000000E-01 1.0000000000E+00 -1.6689452123E+00 4 10 7.5000000000E-01 1.0500000000E+00 -1.6705994539E+00 4 11 7.5000000000E-01 1.1000000000E+00 -1.6718918944E+00 4 12 7.5000000000E-01 1.1500000000E+00 -1.6729329073E+00 4 13 7.5000000000E-01 1.2000000000E+00 -1.6737986799E+00 4 14 7.5000000000E-01 1.2500000000E+00 -1.6745409198E+00 4 15 7.5000000000E-01 1.3000000000E+00 -1.6751939310E+00 4 16 7.5000000000E-01 1.3500000000E+00 -1.6757798349E+00 4 17 7.5000000000E-01 1.4000000000E+00 -1.6763123918E+00 4 18 7.5000000000E-01 1.4500000000E+00 -1.6767998451E+00 4 19 7.5000000000E-01 1.5000000000E+00 -1.6772469612E+00 4 20 7.5000000000E-01 1.5500000000E+00 -1.6776565158E+00 4 21 7.5000000000E-01 1.6000000000E+00 -1.6780302721E+00 4 22 7.5000000000E-01 1.6500000000E+00 -1.6783696020E+00 4 23 7.5000000000E-01 1.7000000000E+00 -1.6786758528E+00 4 24 7.5000000000E-01 1.7500000000E+00 -1.6789504736E+00 4 25 7.5000000000E-01 1.8000000000E+00 -1.6791950847E+00 4 26 7.5000000000E-01 1.8500000000E+00 -1.6794114737E+00 4 27 7.5000000000E-01 1.9000000000E+00 -1.6796015130E+00 4 28 7.5000000000E-01 1.9500000000E+00 -1.6797671726E+00 4 29 7.5000000000E-01 2.0000000000E+00 -1.6799104824E+00 5 1 8.0000000000E-01 6.0000000000E-01 -1.6114475028E+00 5 2 8.0000000000E-01 6.5000000000E-01 -1.6310428602E+00 5 3 8.0000000000E-01 7.0000000000E-01 -1.6447988370E+00 5 4 8.0000000000E-01 7.5000000000E-01 -1.6544107473E+00 5 5 8.0000000000E-01 8.0000000000E-01 -1.6610821718E+00 5 6 8.0000000000E-01 8.5000000000E-01 -1.6656761938E+00 5 7 8.0000000000E-01 9.0000000000E-01 -1.6688145297E+00 5 8 8.0000000000E-01 9.5000000000E-01 -1.6709448062E+00 5 9 8.0000000000E-01 1.0000000000E+00 -1.6723877305E+00 5 10 8.0000000000E-01 1.0500000000E+00 -1.6733711486E+00 5 11 8.0000000000E-01 1.1000000000E+00 -1.6740550126E+00 5 12 8.0000000000E-01 1.1500000000E+00 -1.6745498143E+00 5 13 8.0000000000E-01 1.2000000000E+00 -1.6749301663E+00 5 14 8.0000000000E-01 1.2500000000E+00 -1.6752448721E+00 5 15 8.0000000000E-01 1.3000000000E+00 -1.6755243633E+00 5 16 8.0000000000E-01 1.3500000000E+00 -1.6757862591E+00 5 17 8.0000000000E-01 1.4000000000E+00 -1.6760394851E+00 5 18 8.0000000000E-01 1.4500000000E+00 -1.6762873716E+00 5 19 8.0000000000E-01 1.5000000000E+00 -1.6765298916E+00 5 20 8.0000000000E-01 1.5500000000E+00 -1.6767652938E+00 5 21 8.0000000000E-01 1.6000000000E+00 -1.6769911777E+00 5 22 8.0000000000E-01 1.6500000000E+00 -1.6772051663E+00 5 23 8.0000000000E-01 1.7000000000E+00 -1.6774052884E+00 5 24 8.0000000000E-01 1.7500000000E+00 -1.6775901002E+00 5 25 8.0000000000E-01 1.8000000000E+00 -1.6777587234E+00 5 26 8.0000000000E-01 1.8500000000E+00 -1.6779108072E+00 5 27 8.0000000000E-01 1.9000000000E+00 -1.6780464078E+00 5 28 8.0000000000E-01 1.9500000000E+00 -1.6781659541E+00 5 29 8.0000000000E-01 2.0000000000E+00 -1.6782701750E+00 6 1 8.5000000000E-01 6.0000000000E-01 -1.6195401812E+00 6 2 8.5000000000E-01 6.5000000000E-01 -1.6382723090E+00 6 3 8.5000000000E-01 7.0000000000E-01 -1.6511506987E+00 6 4 8.5000000000E-01 7.5000000000E-01 -1.6598804443E+00 6 5 8.5000000000E-01 8.0000000000E-01 -1.6656761938E+00 6 6 8.5000000000E-01 8.5000000000E-01 -1.6694125603E+00 6 7 8.5000000000E-01 9.0000000000E-01 -1.6717224256E+00 6 8 8.5000000000E-01 9.5000000000E-01 -1.6730633708E+00 6 9 8.5000000000E-01 1.0000000000E+00 -1.6737643603E+00 6 10 8.5000000000E-01 1.0500000000E+00 -1.6740594597E+00 6 11 8.5000000000E-01 1.1000000000E+00 -1.6741126841E+00 6 12 8.5000000000E-01 1.1500000000E+00 -1.6740364916E+00 6 13 8.5000000000E-01 1.2000000000E+00 -1.6739055593E+00 6 14 8.5000000000E-01 1.2500000000E+00 -1.6737671314E+00 6 15 8.5000000000E-01 1.3000000000E+00 -1.6736487811E+00 6 16 8.5000000000E-01 1.3500000000E+00 -1.6735643108E+00 6 17 8.5000000000E-01 1.4000000000E+00 -1.6735182025E+00 6 18 8.5000000000E-01 1.4500000000E+00 -1.6735090207E+00 6 19 8.5000000000E-01 1.5000000000E+00 -1.6735319105E+00 6 20 8.5000000000E-01 1.5500000000E+00 -1.6735804365E+00 6 21 8.5000000000E-01 1.6000000000E+00 -1.6736478055E+00 6 22 8.5000000000E-01 1.6500000000E+00 -1.6737276307E+00 6 23 8.5000000000E-01 1.7000000000E+00 -1.6738143593E+00 6 24 8.5000000000E-01 1.7500000000E+00 -1.6739034054E+00 6 25 8.5000000000E-01 1.8000000000E+00 -1.6739911684E+00 6 26 8.5000000000E-01 1.8500000000E+00 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1.3000000000E+00 -1.6702487023E+00 7 16 9.0000000000E-01 1.3500000000E+00 -1.6697946505E+00 7 17 9.0000000000E-01 1.4000000000E+00 -1.6694278987E+00 7 18 9.0000000000E-01 1.4500000000E+00 -1.6691426120E+00 7 19 9.0000000000E-01 1.5000000000E+00 -1.6689292392E+00 7 20 9.0000000000E-01 1.5500000000E+00 -1.6687766185E+00 7 21 9.0000000000E-01 1.6000000000E+00 -1.6686734057E+00 7 22 9.0000000000E-01 1.6500000000E+00 -1.6686089801E+00 7 23 9.0000000000E-01 1.7000000000E+00 -1.6685739557E+00 7 24 9.0000000000E-01 1.7500000000E+00 -1.6685603510E+00 7 25 9.0000000000E-01 1.8000000000E+00 -1.6685616062E+00 7 26 9.0000000000E-01 1.8500000000E+00 -1.6685724926E+00 7 27 9.0000000000E-01 1.9000000000E+00 -1.6685889204E+00 7 28 9.0000000000E-01 1.9500000000E+00 -1.6686078067E+00 7 29 9.0000000000E-01 2.0000000000E+00 -1.6686269241E+00 8 1 9.5000000000E-01 6.0000000000E-01 -1.6311398738E+00 8 2 9.5000000000E-01 6.5000000000E-01 -1.6483444419E+00 8 3 9.5000000000E-01 7.0000000000E-01 -1.6596485882E+00 8 4 9.5000000000E-01 7.5000000000E-01 -1.6667713531E+00 8 5 9.5000000000E-01 8.0000000000E-01 -1.6709448062E+00 8 6 9.5000000000E-01 8.5000000000E-01 -1.6730633708E+00 8 7 9.5000000000E-01 9.0000000000E-01 -1.6737808124E+00 8 8 9.5000000000E-01 9.5000000000E-01 -1.6735753592E+00 8 9 9.5000000000E-01 1.0000000000E+00 -1.6727950906E+00 8 10 9.5000000000E-01 1.0500000000E+00 -1.6716906153E+00 8 11 9.5000000000E-01 1.1000000000E+00 -1.6704391637E+00 8 12 9.5000000000E-01 1.1500000000E+00 -1.6691626411E+00 8 13 9.5000000000E-01 1.2000000000E+00 -1.6679412776E+00 8 14 9.5000000000E-01 1.2500000000E+00 -1.6668241257E+00 8 15 9.5000000000E-01 1.3000000000E+00 -1.6658371881E+00 8 16 9.5000000000E-01 1.3500000000E+00 -1.6649898488E+00 8 17 9.5000000000E-01 1.4000000000E+00 -1.6642799584E+00 8 18 9.5000000000E-01 1.4500000000E+00 -1.6636979190E+00 8 19 9.5000000000E-01 1.5000000000E+00 -1.6632298399E+00 8 20 9.5000000000E-01 1.5500000000E+00 -1.6628599615E+00 8 21 9.5000000000E-01 1.6000000000E+00 -1.6625723481E+00 8 22 9.5000000000E-01 1.6500000000E+00 -1.6623519903E+00 8 23 9.5000000000E-01 1.7000000000E+00 -1.6621854511E+00 8 24 9.5000000000E-01 1.7500000000E+00 -1.6620611083E+00 8 25 9.5000000000E-01 1.8000000000E+00 -1.6619691969E+00 8 26 9.5000000000E-01 1.8500000000E+00 -1.6619017132E+00 8 27 9.5000000000E-01 1.9000000000E+00 -1.6618521965E+00 8 28 9.5000000000E-01 1.9500000000E+00 -1.6618155523E+00 8 29 9.5000000000E-01 2.0000000000E+00 -1.6617878600E+00 9 1 1.0000000000E+00 6.0000000000E-01 -1.6353726857E+00 9 2 1.0000000000E+00 6.5000000000E-01 -1.6519184193E+00 9 3 1.0000000000E+00 7.0000000000E-01 -1.6625348176E+00 9 4 1.0000000000E+00 7.5000000000E-01 -1.6689452123E+00 9 5 1.0000000000E+00 8.0000000000E-01 -1.6723877305E+00 9 6 1.0000000000E+00 8.5000000000E-01 -1.6737643603E+00 9 7 1.0000000000E+00 9.0000000000E-01 -1.6737375894E+00 9 8 1.0000000000E+00 9.5000000000E-01 -1.6727950906E+00 9 9 1.0000000000E+00 1.0000000000E+00 -1.6712945924E+00 9 10 1.0000000000E+00 1.0500000000E+00 -1.6694959938E+00 9 11 1.0000000000E+00 1.1000000000E+00 -1.6675849118E+00 9 12 1.0000000000E+00 1.1500000000E+00 -1.6656902862E+00 9 13 1.0000000000E+00 1.2000000000E+00 -1.6638977096E+00 9 14 1.0000000000E+00 1.2500000000E+00 -1.6622597554E+00 9 15 1.0000000000E+00 1.3000000000E+00 -1.6608040850E+00 9 16 1.0000000000E+00 1.3500000000E+00 -1.6595399935E+00 9 17 1.0000000000E+00 1.4000000000E+00 -1.6584637195E+00 9 18 1.0000000000E+00 1.4500000000E+00 -1.6575628345E+00 9 19 1.0000000000E+00 1.5000000000E+00 -1.6568197420E+00 9 20 1.0000000000E+00 1.5500000000E+00 -1.6562144464E+00 9 21 1.0000000000E+00 1.6000000000E+00 -1.6557265567E+00 9 22 1.0000000000E+00 1.6500000000E+00 -1.6553366430E+00 9 23 1.0000000000E+00 1.7000000000E+00 -1.6550270709E+00 9 24 1.0000000000E+00 1.7500000000E+00 -1.6547823653E+00 9 25 1.0000000000E+00 1.8000000000E+00 -1.6545893162E+00 9 26 1.0000000000E+00 1.8500000000E+00 -1.6544369030E+00 9 27 1.0000000000E+00 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1.9000000000E+00 -1.5416266201E+00 28 28 1.9500000000E+00 1.9500000000E+00 -1.5393682670E+00 28 29 1.9500000000E+00 2.0000000000E+00 -1.5373935845E+00 29 1 2.0000000000E+00 6.0000000000E-01 -1.6599207013E+00 29 2 2.0000000000E+00 6.5000000000E-01 -1.6722138518E+00 29 3 2.0000000000E+00 7.0000000000E-01 -1.6783039973E+00 29 4 2.0000000000E+00 7.5000000000E-01 -1.6799104824E+00 29 5 2.0000000000E+00 8.0000000000E-01 -1.6782701750E+00 29 6 2.0000000000E+00 8.5000000000E-01 -1.6742865708E+00 29 7 2.0000000000E+00 9.0000000000E-01 -1.6686269241E+00 29 8 2.0000000000E+00 9.5000000000E-01 -1.6617878600E+00 29 9 2.0000000000E+00 1.0000000000E+00 -1.6541414097E+00 29 10 2.0000000000E+00 1.0500000000E+00 -1.6459683213E+00 29 11 2.0000000000E+00 1.1000000000E+00 -1.6374826779E+00 29 12 2.0000000000E+00 1.1500000000E+00 -1.6288504068E+00 29 13 2.0000000000E+00 1.2000000000E+00 -1.6202034639E+00 29 14 2.0000000000E+00 1.2500000000E+00 -1.6116513070E+00 29 15 2.0000000000E+00 1.3000000000E+00 -1.6032908845E+00 29 16 2.0000000000E+00 1.3500000000E+00 -1.5952155872E+00 29 17 2.0000000000E+00 1.4000000000E+00 -1.5875203998E+00 29 18 2.0000000000E+00 1.4500000000E+00 -1.5802968880E+00 29 19 2.0000000000E+00 1.5000000000E+00 -1.5736171925E+00 29 20 2.0000000000E+00 1.5500000000E+00 -1.5675208370E+00 29 21 2.0000000000E+00 1.6000000000E+00 -1.5620148670E+00 29 22 2.0000000000E+00 1.6500000000E+00 -1.5570823853E+00 29 23 2.0000000000E+00 1.7000000000E+00 -1.5526916561E+00 29 24 2.0000000000E+00 1.7500000000E+00 -1.5488027984E+00 29 25 2.0000000000E+00 1.8000000000E+00 -1.5453722662E+00 29 26 2.0000000000E+00 1.8500000000E+00 -1.5423557376E+00 29 27 2.0000000000E+00 1.9000000000E+00 -1.5397098932E+00 29 28 2.0000000000E+00 1.9500000000E+00 -1.5373935845E+00 29 29 2.0000000000E+00 2.0000000000E+00 -1.5353685439E+00 # # Table Format X/Y 6.0000000000E-01 6.5000000000E-01 7.0000000000E-01 7.5000000000E-01 8.0000000000E-01 8.5000000000E-01 9.0000000000E-01 9.5000000000E-01 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