[Molden Format] [Molpro variables] _NUMVAR= 783.0000000000000 _AVOGAD= 0.6022136736000000E+24 _BOLTZ= 0.1380658000000000E-22 _CLIGHT= 29979245800.00000 _EV2006= 0.3674930886769165E-01 _EV= 0.3674932534394180E-01 _ENULL= 0.8854187817000000E-11 _KJOULE= 0.3808798324128737E-03 _KJOULE/MOL= 0.3808798324128737E-03 _CM= 0.4556335267302901E-05 _CM-1= 0.4556335267302901E-05 _DEB2SI= 0.3335641000000000E-29 _AMU2AU= 1822.888390000000 _KCAL= 0.1593601117815568E-02 _KCAL/MOL= 0.1593601117815568E-02 _KELVIN2006= 0.3166828861084835E-05 _KELVIN= 0.3166814820820034E-05 _JOULE= 0.4359748200000000E-17 _HERTZ2006= 0.1519829850815779E-15 _HERTZ= 0.1519829846011223E-15 _HZ2006= 0.1519829850815779E-15 _HZ= 0.1519829846011223E-15 _JPCAL= 4.184000000000000 _PLANCK= 0.6626075540000000E-33 _TOA2006= 0.5291772490000000 _TOA= 0.5291772090000000 _TOANG2006= 0.5291772490000000 _TOANG= 0.5291772090000000 _TORAD= 0.1745329251994330E-01 _TOCM= 219474.6306700000 _TODEBYE= 2.541580000000000 _TOEV2006= 27.21139610000000 _TOE= 0.4803242000000000E-09 _TOEV= 27.21138390000000 _TOHERTZ2006= 6579683899900000. _TOHERTZ= 6579683920700000. _TOHZ2006= 6579683899900000. _TOHZ= 6579683920700000. _TOK2006= 315773.3000000000 _TOK= 315774.7000000000 _TOKCAL= 627.5096000000000 _TOKELVIN2006= 315773.3000000000 _TOKELVIN= 315774.7000000000 _TOKJ= 2625.500000000000 _TOKJOULE= 2625.500000000000 _TOKG= 0.1660565586000000E-26 _ANG2006= 1.889725988578923 _ANG= 1.889726131421507 _ANGSTROM2006= 1.889725988578923 _ANGSTROM= 1.889726131421507 _RPAREF= 0.000000000000000 _RPADISS= 0.000000000000000 _IGNORE_UNDEF= 2.000000000000000 _STRICTCHECK= 0.000000000000000 _SEW_ONEEL= 0.000000000000000 _CPPDONE=FALSE _DKROLL_DONE= 0.000000000000000 _FOCKDONE=TRUE _GRADONE=FALSE _HESSDONE=FALSE _INTDONE=TRUE _SCFDONE=TRUE _MODUL_BLOCK=FALSE _MODUL_CUDA=FALSE _MODUL_SLATER=FALSE _MODUL_MRCC=FALSE _MODUL_NBO6=FALSE _MODUL_NECI=TRUE _MODUL_AIMS=TRUE _MRCC_EXEC= _FITC_AO_SAVED=FALSE _FITC_MO_SAVED=FALSE _SHARED_FS=TRUE _LSTYP=SEWARD _INTYP=INTS _GEOMTYP=ZMAT _GRADTYP=ALASKA _DIRECT=FALSE _DKHO= -1.000000000000000 _SYNCM= 0.000000000000000 _BASIS=AVTZ _ZORIENT= 1.000000000000000 _NELEC= 14.00000000000000 !SPIN= 0.000000000000000 _QSDSTEP= 0.000000000000000 _QSDIRC= 0.000000000000000 _PROGRAM=RHF-SCF _CPUSTEP= 0.2000000000000002E-01 _SYSSTEP= 0.9999999999999995E-02 _WALLSTEP= 0.4000000000000000E-01 !DFSCF= 0.000000000000000 !SCSGRD= 0.000000000000000 _BASINP= 610.0000000000000 _CPUTOT= 0.3600000000000000 _CPUSORT= 0.1100000000000000 _SYSSORT= 0.3999999999999999E-01 _WALLSORT= 0.1600000001490116 _DFTEXFAC= 1.000000000000000 _DMX= 0.000000000000000 _DMY= 0.000000000000000 _DMZ= 0.000000000000000 _DMX_SCF= 0.000000000000000 _DMY_SCF= 0.000000000000000 _DMZ_SCF= 0.000000000000000 _EHOMO=-0.6161175740304179 _ELUMO= 0.8277822236284486E-01 _ENERGY= -108.9853765138381 _ENUC= 23.70172142687386 _GRADEXFAC= 9999.000000000000 _GRADMETHOD= 1.000000000000000 _NMRMETHOD= 0.000000000000000 !GRID_FREEZE= -1.000000000000000 _ITERATIONS= 8.000000000000000 _LASTNELEC= 14.00000000000000 _LASTSPIN= 0.000000000000000 _LASTSYM= 1.000000000000000 _MPP_PROG= 1.000000000000000 _NPROC_MPP= 10.00000000000000 _NPROC_MPPX= 10.00000000000000 _NPROC_SMP= 1.000000000000000 _NUMSTEP= 0.000000000000000 _ORBITAL= 2100.200000000000 _PI= 3.141592653589793 _SEIG_MIN= 0.6910872591921278E-04 _SEWPROP=TRUE _STATUS= 1.000000000000000 _SYSTOT= 0.1000000000000000 _VERSION= 2012001.000000000 _WALLTOT= 1.160000000000000 _DATE=05-Oct-17 _LASTORB=RHF _MACHINE=Linux-2.6.32-696.10.3.el6.x86_64/nxt2051(x86_64) 64 bit mpp version _OUTPUT=/scratch/user/r-lucchese/H2ONormMode31829/molpro.xml _PGROUP=D2h _TIME=17:52:15 _LIBMOL=/general/software/x86_64/lms/molpro-2012.1_patch_level-16/lib/ !VIBCNT= 0.000000000000000 !RGHFCNT= 0.000000000000000 !SURFREC= 0.000000000000000 !POLYREC= 0.000000000000000 !DIPREC= 0.000000000000000 !VSCFREC= 0.000000000000000 !VCIREC= 0.000000000000000 !PVCIREC= 0.000000000000000 !VMP2REC= 0.000000000000000 !VMCSCFREC= 0.000000000000000 !VMRCIREC= 0.000000000000000 !VIBINFO= 0.000000000000000 !GAREC= 0.000000000000000 !SCFORB= 21002.00000000000 !NEWMOL= -1.000000000000000 !NEWSYM= -1.000000000000000 _SLFILES=slscratch _NGSSTO= 9.000000000000000 _SIN=SIN _COS=COS _TAN=TAN _ACOS=ACOS _ASIN=ASIN _ATAN=ATAN _COSH=COSH _SINH=SINH _TANH=TANH _ABS=ABS _MOD=MOD _ERF=ERF _REFC=REFC _ERFC=ERFC _HYPOT=HYPOT _J0=J0 _J1=J1 _JN=JN _GAMMA=GAMMA _LGAMMA=LGAMMA _Y0=Y0 _Y1=Y1 _YN=YN _EXP=EXP _LOG=LOG _LOG10=LOG10 _SQRT=SQRT _INT=INT _NINT=NINT _MAX=MAX _MIN=MIN _COSMO= 0.000000000000000 _COSMOIT= 0.000000000000000 _COSMOES= 0.000000000000000 _COSMOEDS= 0.000000000000000 _COSMOEC= 0.000000000000000 _COSMOEDCORR= 0.000000000000000 _FEPSI= 1.000000000000000 _SL_IsMM= 0.000000000000000 _SL_NSYM= 8.000000000000000 _SL_System_BitSw= 0.000000000000000 _SL_Unique_atoms= 0.000000000000000 _SL_GRAD= 0.000000000000000 _SL_MAXUPD_Hess= 5.000000000000000 _SL_N_PRINT_COD= 5.000000000000000 _SL_PRINT_CODES= 0.000000000000000 _SL_BasType= 0.000000000000000 _SL_Energy_Pred= 0.000000000000000 _SL_New_Coords= 0.000000000000000 _SL_Total_Nuclea= 0.000000000000000 _SL_Highest_Mltp= 0.000000000000000 _SL_Ref_Geom= 0.000000000000000 _SL_Symmetry_ope= 1.000000000000000 _SL_agrad= 0.000000000000000 _SL_GrdMax= 0.000000000000000 _SL_GrdNorm= 0.000000000000000 _SL_GrdRMS= 0.000000000000000 _SL_Hss_Q= 0.000000000000000 _SL_Hss_X= 0.000000000000000 _SL_BMxOld= 0.000000000000000 _SL_KtB= 0.000000000000000 !LATTICE= -1.000000000000000 !NEWLATTICE= 0.000000000000000 !LATGRAD_VAR=FALSE !SEW_LATTICE= 1.000000000000000 !LOCAL= 0.000000000000000 !SAVEDOM= -1.000000000000000 !RESTDOM= -1.000000000000000 !SAVEDOM_HF= -1.000000000000000 !RESTDOM_HF= -1.000000000000000 !HESSREC= 0.000000000000000 !FREQREC= 0.000000000000000 !NMODREC= 0.000000000000000 !GTASKS= 0.000000000000000 !HTASKS= 0.000000000000000 !THRCHG= 0.1000000000000000 !DEBUG= -1.000000000000000 !CFIT_CPHF= 0.000000000000000 !RDOMAUX_CPHF= 3.000000000000000 !THRAO_CPHF= 0.1000000000000000E-09 !THRMO_CPHF= 0.1000000000000000E-08 !THROV_CPHF= 0.1000000000000000E-11 !THRSW_CPHF= 0.1000000000000000E-09 !THRPROD_CPHF= 0.1000000000000000E-08 !THRAOPR_CPHF= 0.1000000000000000E-11 !CFIT_SCFGRD= 0.000000000000000 !RDOMAUX_SCFGRD= 5.000000000000000 !THRAO_SCFGRD= 0.1000000000000000E-09 !THRMO_SCFGRD= 0.1000000000000000E-08 !THROV_SCFGRD= 0.1000000000000000E-11 !THRSW_SCFGRD= 0.1000000000000000E-09 !THRPROD_SCFGRD= 0.1000000000000000E-08 !THRAOPR_SCFGRD= 0.1000000000000000E-11 !LOCFIT_SCF= 0.000000000000000 !LOCFIT_MP2= -1.000000000000000 _RIDOM= 0.000000000000000 !CC2_METHOD= 0.000000000000000 _BASIS2006=FALSE _SVDDEL= -1.000000000000000 _SVDDELA= -1.000000000000000 _SVDDELP= -1.000000000000000 _SVDDELF= -1.000000000000000 _SVDDELS= -1.000000000000000 _SVDDEL_ABS= -1.000000000000000 _SVDDELA_ABS= -1.000000000000000 _SVDDELP_ABS= -1.000000000000000 _SVDDELF_ABS= -1.000000000000000 _SVDDELS_ABS= -1.000000000000000 _MAXBASIS= 0.000000000000000 !OPT_CONICAL= 0.000000000000000 !CLEARSP_JGRID= 0.000000000000000 _4EXT_NDISKS= 1.000000000000000 !ZMP= 0.000000000000000 _MAXIT_ZMP= 500.0000000000000 _MAXDIS_ZMP= 100.0000000000000 _ACCU_ZMP= 14.00000000000000 _SHIFTA_ZMP= -100.0000000000000 !EMBEDFLAG= 1.000000000000000 !EMBED=FALSE !EMBED_F12=FALSE !EMBEDNUC= 0.000000000000000 _EMBEDENERGY= 0.000000000000000 _KSPACETIME= 0.000000000000000 _RSPACETIME= 0.000000000000000 !EMBED_DFC=FALSE !NUM_VOIDS= 0.000000000000000 _IBODY= 0.000000000000000 _EMBE_TOTAL= 0.000000000000000 _EMBE_HF= 0.000000000000000 _EMBE_CORR= 0.000000000000000 !EDFT= 0.000000000000000 _IFASTLATGRAD= 0.000000000000000 _SINDEX= 0.000000000000000 RNN= 1.094000000000000 GX1= 0.000000000000000 GY1= 0.000000000000000 GZ1= -1.033680193887564 GX2= 0.000000000000000 GY2= 0.000000000000000 GZ2= 1.033680193887564 [Atoms] Angs N 1 7 0.0000000000 0.0000000000 -0.5470000000 N 2 7 0.0000000000 0.0000000000 0.5470000000 [GTO] 1 0 s 10 1.00 0.1142000000D+05 0.5229996559D-03 0.1712000000D+04 0.4044997339D-02 0.3893000000D+03 0.2077498633D-01 0.1100000000D+03 0.8072694689D-01 0.3557000000D+02 0.2330738467D+00 0.1254000000D+02 0.4335007148D+00 0.4644000000D+01 0.3474717714D+00 0.1293000000D+01 0.4126197285D-01 0.5118000000D+00 -0.8507994403D-02 0.1787000000D+00 0.2383998432D-02 s 10 1.00 0.1142000000D+05 -0.1149999544D-03 0.1712000000D+04 -0.8949996452D-03 0.3893000000D+03 -0.4623998167D-02 0.1100000000D+03 -0.1852799265D-01 0.3557000000D+02 -0.5733897727D-01 0.1254000000D+02 -0.1320759476D+00 0.4644000000D+01 -0.1725099316D+00 0.1293000000D+01 0.1518139398D+00 0.5118000000D+00 0.5999437621D+00 0.1787000000D+00 0.3874618464D+00 s 10 1.00 0.1142000000D+05 0.0000000000D+00 0.1712000000D+04 0.0000000000D+00 0.3893000000D+03 0.0000000000D+00 0.1100000000D+03 0.0000000000D+00 0.3557000000D+02 0.0000000000D+00 0.1254000000D+02 0.0000000000D+00 0.4644000000D+01 0.0000000000D+00 0.1293000000D+01 0.1000000000D+01 0.5118000000D+00 0.0000000000D+00 0.1787000000D+00 0.0000000000D+00 s 10 1.00 0.1142000000D+05 0.0000000000D+00 0.1712000000D+04 0.0000000000D+00 0.3893000000D+03 0.0000000000D+00 0.1100000000D+03 0.0000000000D+00 0.3557000000D+02 0.0000000000D+00 0.1254000000D+02 0.0000000000D+00 0.4644000000D+01 0.0000000000D+00 0.1293000000D+01 0.0000000000D+00 0.5118000000D+00 0.0000000000D+00 0.1787000000D+00 0.1000000000D+01 s 1 1.00 0.5760000000D-01 0.1000000000D+01 p 5 1.00 0.2663000000D+02 0.1467000345D-01 0.5948000000D+01 0.9176402155D-01 0.1742000000D+01 0.2986830701D+00 0.5550000000D+00 0.4984871171D+00 0.1725000000D+00 0.3370230791D+00 p 5 1.00 0.2663000000D+02 0.0000000000D+00 0.5948000000D+01 0.0000000000D+00 0.1742000000D+01 0.0000000000D+00 0.5550000000D+00 0.1000000000D+01 0.1725000000D+00 0.0000000000D+00 p 5 1.00 0.2663000000D+02 0.0000000000D+00 0.5948000000D+01 0.0000000000D+00 0.1742000000D+01 0.0000000000D+00 0.5550000000D+00 0.0000000000D+00 0.1725000000D+00 0.1000000000D+01 p 1 1.00 0.4910000000D-01 0.1000000000D+01 d 1 1.00 0.1654000000D+01 0.1000000000D+01 d 1 1.00 0.4690000000D+00 0.1000000000D+01 d 1 1.00 0.1510000000D+00 0.1000000000D+01 f 1 1.00 0.1093000000D+01 0.1000000000D+01 f 1 1.00 0.3640000000D+00 0.1000000000D+01 2 0 s 10 1.00 0.1142000000D+05 0.5229996559D-03 0.1712000000D+04 0.4044997339D-02 0.3893000000D+03 0.2077498633D-01 0.1100000000D+03 0.8072694689D-01 0.3557000000D+02 0.2330738467D+00 0.1254000000D+02 0.4335007148D+00 0.4644000000D+01 0.3474717714D+00 0.1293000000D+01 0.4126197285D-01 0.5118000000D+00 -0.8507994403D-02 0.1787000000D+00 0.2383998432D-02 s 10 1.00 0.1142000000D+05 -0.1149999544D-03 0.1712000000D+04 -0.8949996452D-03 0.3893000000D+03 -0.4623998167D-02 0.1100000000D+03 -0.1852799265D-01 0.3557000000D+02 -0.5733897727D-01 0.1254000000D+02 -0.1320759476D+00 0.4644000000D+01 -0.1725099316D+00 0.1293000000D+01 0.1518139398D+00 0.5118000000D+00 0.5999437621D+00 0.1787000000D+00 0.3874618464D+00 s 10 1.00 0.1142000000D+05 0.0000000000D+00 0.1712000000D+04 0.0000000000D+00 0.3893000000D+03 0.0000000000D+00 0.1100000000D+03 0.0000000000D+00 0.3557000000D+02 0.0000000000D+00 0.1254000000D+02 0.0000000000D+00 0.4644000000D+01 0.0000000000D+00 0.1293000000D+01 0.1000000000D+01 0.5118000000D+00 0.0000000000D+00 0.1787000000D+00 0.0000000000D+00 s 10 1.00 0.1142000000D+05 0.0000000000D+00 0.1712000000D+04 0.0000000000D+00 0.3893000000D+03 0.0000000000D+00 0.1100000000D+03 0.0000000000D+00 0.3557000000D+02 0.0000000000D+00 0.1254000000D+02 0.0000000000D+00 0.4644000000D+01 0.0000000000D+00 0.1293000000D+01 0.0000000000D+00 0.5118000000D+00 0.0000000000D+00 0.1787000000D+00 0.1000000000D+01 s 1 1.00 0.5760000000D-01 0.1000000000D+01 p 5 1.00 0.2663000000D+02 0.1467000345D-01 0.5948000000D+01 0.9176402155D-01 0.1742000000D+01 0.2986830701D+00 0.5550000000D+00 0.4984871171D+00 0.1725000000D+00 0.3370230791D+00 p 5 1.00 0.2663000000D+02 0.0000000000D+00 0.5948000000D+01 0.0000000000D+00 0.1742000000D+01 0.0000000000D+00 0.5550000000D+00 0.1000000000D+01 0.1725000000D+00 0.0000000000D+00 p 5 1.00 0.2663000000D+02 0.0000000000D+00 0.5948000000D+01 0.0000000000D+00 0.1742000000D+01 0.0000000000D+00 0.5550000000D+00 0.0000000000D+00 0.1725000000D+00 0.1000000000D+01 p 1 1.00 0.4910000000D-01 0.1000000000D+01 d 1 1.00 0.1654000000D+01 0.1000000000D+01 d 1 1.00 0.4690000000D+00 0.1000000000D+01 d 1 1.00 0.1510000000D+00 0.1000000000D+01 f 1 1.00 0.1093000000D+01 0.1000000000D+01 f 1 1.00 0.3640000000D+00 0.1000000000D+01 [MO] Sym= 1.1 Ene= -15.6842 Spin= Alpha Occup= 2.000000 1 0.70684909337513 2 0.000983882606402 3 0.000871508136922 4 -0.000578310193087 5 -0.000268996519158 6 0.0 7 0.0 8 0.005108802310298 9 0.0 10 0.0 11 -0.002877932139763 12 0.0 13 0.0 14 -0.001695384333434 15 0.0 16 0.0 17 0.000132485334788 18 -0.000265748125837 19 -0.000265748125837 20 0.000531496251674 21 0.0 22 0.0 23 0.0 24 0.000314000081339 25 0.000314000081339 26 -0.000628000162679 27 0.0 28 0.0 29 0.0 30 -0.000127761004316 31 -0.000127761004316 32 0.000255522008631 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 -0.000141290124579 39 0.0 40 0.0 41 0.000094780296933 42 0.0 43 0.0 44 0.000094780296933 45 0.0 46 0.0 47 0.0 48 -0.000264731667043 49 0.0 50 0.0 51 0.000177587400992 52 0.0 53 0.0 54 0.000177587400992 55 0.0 56 0.70684909337513 57 0.000983882606402 58 0.000871508136922 59 -0.000578310193087 60 -0.000268996519158 61 0.0 62 0.0 63 -0.005108802310298 64 0.0 65 0.0 66 0.002877932139763 67 0.0 68 0.0 69 0.001695384333434 70 0.0 71 0.0 72 -0.000132485334788 73 -0.000265748125837 74 -0.000265748125837 75 0.000531496251674 76 0.0 77 0.0 78 0.0 79 0.000314000081339 80 0.000314000081339 81 -0.000628000162679 82 0.0 83 0.0 84 0.0 85 -0.000127761004316 86 -0.000127761004316 87 0.000255522008631 88 0.0 89 0.0 90 0.0 91 0.0 92 0.0 93 0.000141290124579 94 0.0 95 0.0 96 -0.000094780296933 97 0.0 98 0.0 99 -0.000094780296933 100 0.0 101 0.0 102 0.0 103 0.000264731667043 104 0.0 105 0.0 106 -0.000177587400992 107 0.0 108 0.0 109 -0.000177587400992 110 0.0 Sym= 1.5 Ene= -15.6806 Spin= Alpha Occup= 2.000000 1 0.70670836079848 2 -0.001029075197327 3 0.000548418616436 4 0.020434556244694 5 0.004126508430072 6 0.0 7 0.0 8 0.003114698285382 9 0.0 10 0.0 11 -0.000600983224198 12 0.0 13 0.0 14 0.007893909783540 15 0.0 16 0.0 17 0.000724016697449 18 -0.000347382467543 19 -0.000347382467543 20 0.000694764935085 21 0.0 22 0.0 23 0.0 24 -0.000448764992337 25 -0.000448764992337 26 0.000897529984674 27 0.0 28 0.0 29 0.0 30 -0.000703358654525 31 -0.000703358654526 32 0.001406717309051 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 0.000501894405049 39 0.0 40 0.0 41 -0.000336681002165 42 0.0 43 0.0 44 -0.000336681002165 45 0.0 46 0.0 47 0.0 48 0.000012381225966 49 0.0 50 0.0 51 -0.000008305578872 52 0.0 53 0.0 54 -0.000008305578872 55 0.0 56 -0.70670836079848 57 0.001029075197327 58 -0.000548418616436 59 -0.020434556244694 60 -0.004126508430072 61 0.0 62 0.0 63 0.003114698285382 64 0.0 65 0.0 66 -0.000600983224198 67 0.0 68 0.0 69 0.007893909783540 70 0.0 71 0.0 72 0.000724016697449 73 0.000347382467543 74 0.000347382467543 75 -0.000694764935085 76 0.0 77 0.0 78 0.0 79 0.000448764992337 80 0.000448764992337 81 -0.000897529984674 82 0.0 83 0.0 84 0.0 85 0.000703358654525 86 0.000703358654526 87 -0.001406717309051 88 0.0 89 0.0 90 0.0 91 0.0 92 0.0 93 0.000501894405049 94 0.0 95 0.0 96 -0.000336681002165 97 0.0 98 0.0 99 -0.000336681002165 100 0.0 101 0.0 102 0.0 103 0.000012381225966 104 0.0 105 0.0 106 -0.000008305578872 107 0.0 108 0.0 109 -0.000008305578872 110 0.0 Sym= 2.1 Ene= -1.4752 Spin= Alpha Occup= 2.000000 1 -0.018071346014698 2 0.63248451320891 3 -0.003412539298438 4 -0.13780345767581 5 -0.006723529206620 6 0.0 7 0.0 8 0.34534854037134 9 0.0 10 0.0 11 -0.039455269964992 12 0.0 13 0.0 14 -0.12513779608396 15 0.0 16 0.0 17 -0.010946452268478 18 -0.010263416798554 19 -0.010263416798554 20 0.020526833597109 21 0.0 22 0.0 23 0.0 24 -0.007570658823402 25 -0.007570658823402 26 0.015141317646804 27 0.0 28 0.0 29 0.0 30 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12.5 Ene= 2.3203 Spin= Alpha Occup= 0.000000 1 0.000000000000001 2 0.000000000000002 3 -0.000000000000000 4 -0.000000000000001 5 0.000000000000004 6 0.0 7 0.0 8 -0.000000000000001 9 0.0 10 0.0 11 0.000000000000001 12 0.0 13 0.0 14 0.000000000000000 15 0.0 16 0.0 17 0.000000000000001 18 -0.014329551621766 19 0.014329551621765 20 0.000000000000000 21 0.0 22 0.0 23 0.0 24 1.39227401132679 25 -1.39227401132679 26 0.000000000000000 27 0.0 28 0.0 29 0.0 30 0.53167590399400 31 -0.53167590399400 32 0.000000000000000 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 0.000000000000000 39 0.0 40 0.0 41 -0.055732422543022 42 0.0 43 0.0 44 0.055732422543021 45 0.0 46 0.0 47 0.0 48 0.000000000000001 49 0.0 50 0.0 51 1.42157598257029 52 0.0 53 0.0 54 -1.42157598257029 55 0.0 56 -0.000000000000001 57 -0.000000000000002 58 0.000000000000000 59 0.000000000000001 60 -0.000000000000004 61 0.0 62 0.0 63 -0.000000000000001 64 0.0 65 0.0 66 0.000000000000001 67 0.0 68 0.0 69 0.000000000000000 70 0.0 71 0.0 72 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Spin= Alpha Occup= 0.000000 1 0.0 2 0.0 3 0.0 4 0.0 5 0.0 6 0.000000000072635 7 0.0 8 0.0 9 -0.000000000084289 10 0.0 11 0.0 12 -0.000000000007706 13 0.0 14 0.0 15 -0.000000000003052 16 0.0 17 0.0 18 0.0 19 0.0 20 0.0 21 0.0 22 -0.000000000031253 23 0.0 24 0.0 25 0.0 26 0.0 27 0.0 28 0.000000000028740 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 34 0.000000000003888 35 0.0 36 0.63254054430785 37 0.0 38 0.0 39 -0.84864219334267 40 0.0 41 0.0 42 -0.000000000015576 43 0.0 44 0.0 45 0.0 46 -0.25504683391863 47 0.0 48 0.0 49 0.34218123482007 50 0.0 51 0.0 52 0.000000000032822 53 0.0 54 0.0 55 0.0 56 0.0 57 0.0 58 0.0 59 0.0 60 0.0 61 0.000000000072635 62 0.0 63 0.0 64 -0.000000000084289 65 0.0 66 0.0 67 -0.000000000007706 68 0.0 69 0.0 70 -0.000000000003052 71 0.0 72 0.0 73 0.0 74 0.0 75 0.0 76 0.0 77 0.000000000031253 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 -0.000000000028740 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 89 -0.000000000003888 90 0.0 91 0.63254054430785 92 0.0 93 0.0 94 -0.84864219334267 95 0.0 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0.16522202251852 110 0.0 Sym= 4.8 Ene= 5.1573 Spin= Alpha Occup= 0.000000 1 0.0 2 0.0 3 0.0 4 0.0 5 0.0 6 0.0 7 0.0 8 0.0 9 0.0 10 0.0 11 0.0 12 0.0 13 0.0 14 0.0 15 0.0 16 0.0 17 0.0 18 0.0 19 0.0 20 0.0 21 0.77428639449299 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 -0.90344764406134 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.26507398269647 34 0.0 35 0.0 36 0.0 37 0.0 38 0.0 39 0.0 40 0.0 41 0.0 42 0.0 43 0.0 44 0.0 45 -0.45580722534986 46 0.0 47 0.0 48 0.0 49 0.0 50 0.0 51 0.0 52 0.0 53 0.0 54 0.0 55 -0.14126075713930 56 0.0 57 0.0 58 0.0 59 0.0 60 0.0 61 0.0 62 0.0 63 0.0 64 0.0 65 0.0 66 0.0 67 0.0 68 0.0 69 0.0 70 0.0 71 0.0 72 0.0 73 0.0 74 0.0 75 0.0 76 -0.77428639449299 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.90344764406134 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 -0.26507398269647 89 0.0 90 0.0 91 0.0 92 0.0 93 0.0 94 0.0 95 0.0 96 0.0 97 0.0 98 0.0 99 0.0 100 -0.45580722534986 101 0.0 102 0.0 103 0.0 104 0.0 105 0.0 106 0.0 107 0.0 108 0.0 109 0.0 110 -0.14126075713930 Sym= 15.5 Ene= 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