[Molden Format] [Molpro variables] _NUMVAR= 779.0000000000000 _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= 311.0000000000000 _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 _DKROLL= 1.000000000000000 _DKHO= 3.000000000000000 _DKHP= 1.000000000000000 _SYNCM= 0.000000000000000 _BASIS=USERDEF _ZORIENT= 1.000000000000000 _NELEC= 78.00000000000000 !SPIN= 0.000000000000000 _QSDSTEP= 0.000000000000000 _QSDIRC= 0.000000000000000 _PROGRAM=HF-SCF _CPUSTEP= 0.3000000000000025E-01 _SYSSTEP= 0.9999999999999981E-02 _WALLSTEP= 0.1300000000000000 !DFSCF= 0.000000000000000 !SCSGRD= 0.000000000000000 _BASINP= 610.0000000000000 _CARTESIAN=FALSE _CPUTOT= 5.150000000000000 _CPUSORT= 0.8999999999999986E-01 _SYSSORT= 0.3000000000000000E-01 _WALLSORT= 0.1300000008195639 _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=-0.3222119835615375 _ELUMO=-0.6010822871485325E-02 _ENERGY= -18414.48922206151 _ENUC= 0.000000000000000 _GRADEXFAC= 9999.000000000000 _GRADMETHOD= 1.000000000000000 _NMRMETHOD= 0.000000000000000 !GRID_FREEZE= -1.000000000000000 _ITERATIONS= 14.00000000000000 _LASTNELEC= 78.00000000000000 _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= 0.1735888716947953E-02 _SEWPROP=TRUE _STATUS= 1.000000000000000 _SYSTOT= 0.1800000000000000 _VERSION= 2012001.000000000 _WALLTOT= 6.160000000000000 _DATE=08-Oct-17 _LASTORB=RHF _MACHINE=Linux-2.6.32-696.10.3.el6.x86_64/nxt1570(x86_64) 64 bit mpp version _OUTPUT=/scratch/user/r-lucchese/H2ONormMode37548/molpro.xml _PGROUP=D2h _TIME=19:25:26 _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= 78.00000000000000 _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 GX1= 0.000000000000000 GY1= 0.000000000000000 GZ1= 0.000000000000000 [Atoms] Angs PT 1 78 0.0000000000 0.0000000000 0.0000000000 [GTO] 1 0 s 25 1.00 0.1205382000D+10 -0.8387060474D-05 0.1804682000D+09 0.1048019597D-03 0.2701945000D+08 0.9717876270D-03 0.6152960000D+07 0.2387217893D-02 0.1745261000D+07 0.5023514184D-02 0.5707934000D+06 0.9704511870D-02 0.2068351000D+06 0.1799604194D-01 0.8106362000D+05 0.3242267890D-01 0.3380885000D+05 0.5729540182D-01 0.1482336000D+05 0.9916292669D-01 0.6769830000D+04 0.1639681695D+00 0.3199226000D+04 0.2450514892D+00 0.1555871000D+04 0.2908535591D+00 0.7708248000D+03 0.2242806593D+00 0.3689449000D+03 0.7091918078D-01 0.1938957000D+03 -0.2439801092D-02 0.1012889000D+03 0.3653707489D-02 0.4915550000D+02 -0.2500822992D-02 0.2703121000D+02 0.1786573194D-02 0.1369175000D+02 -0.1118409196D-02 0.7257551000D+01 0.6808767479D-03 0.3777594000D+01 -0.3019301591D-03 0.1604346000D+01 0.9916115369D-04 0.6954906000D+00 -0.3024324091D-04 0.1186979000D+00 0.6002319081D-05 s 25 1.00 0.1205382000D+10 -0.3240604040D-05 0.1804682000D+09 0.4051842800D-04 0.2701945000D+08 0.3756439879D-03 0.6152960000D+07 0.9239152985D-03 0.1745261000D+07 0.1950397945D-02 0.5707934000D+06 0.3787898381D-02 0.2068351000D+06 0.7091729826D-02 0.8106362000D+05 0.1295792796D-01 0.3380885000D+05 0.2345853774D-01 0.1482336000D+05 0.4205552212D-01 0.6769830000D+04 0.7399489949D-01 0.3199226000D+04 0.1214241490D+00 0.1555871000D+04 0.1685729025D+00 0.7708248000D+03 0.1342933600D+00 0.3689449000D+03 -0.1253527193D+00 0.1938957000D+03 -0.4838919559D+00 0.1012889000D+03 -0.4517015335D+00 0.4915550000D+02 -0.1057534578D+00 0.2703121000D+02 0.9936895237D-02 0.1369175000D+02 -0.5723794324D-02 0.7257551000D+01 0.3219153539D-02 0.3777594000D+01 -0.1290109596D-02 0.1604346000D+01 0.4085196303D-03 0.6954906000D+00 -0.1275413195D-03 0.1186979000D+00 0.2473545583D-04 s 25 1.00 0.1205382000D+10 0.1549386292D-05 0.1804682000D+09 -0.1937482240D-04 0.2701945000D+08 -0.1796255813D-03 0.6152960000D+07 -0.4418770669D-03 0.1745261000D+07 -0.9333664683D-03 0.5707934000D+06 -0.1814071529D-02 0.2068351000D+06 -0.3402417556D-02 0.8106362000D+05 -0.6229075795D-02 0.3380885000D+05 -0.1132915218D-01 0.1482336000D+05 -0.2041283133D-01 0.6769830000D+04 -0.3635585865D-01 0.3199226000D+04 -0.6054220638D-01 0.1555871000D+04 -0.8692776207D-01 0.7708248000D+03 -0.6933923628D-01 0.3689449000D+03 0.9625396745D-01 0.1938957000D+03 0.4364217320D+00 0.1012889000D+03 0.5142438519D+00 0.4915550000D+02 -0.2847825358D+00 0.2703121000D+02 -0.8330757982D+00 0.1369175000D+02 -0.2665513194D+00 0.7257551000D+01 0.5839111844D-03 0.3777594000D+01 -0.5401196151D-02 0.1604346000D+01 0.1426964982D-02 0.6954906000D+00 -0.3356345814D-03 0.1186979000D+00 0.7507316443D-04 s 25 1.00 0.1205382000D+10 0.7713557072D-06 0.1804682000D+09 -0.9645970519D-05 0.2701945000D+08 -0.8942893634D-04 0.6152960000D+07 -0.2200039135D-03 0.1745261000D+07 -0.4647761282D-03 0.5707934000D+06 -0.9034941898D-03 0.2068351000D+06 -0.1695303917D-02 0.8106362000D+05 -0.3105177846D-02 0.3380885000D+05 -0.5654040355D-02 0.1482336000D+05 -0.1019917219D-01 0.6769830000D+04 -0.1822181588D-01 0.3199226000D+04 -0.3044540529D-01 0.1555871000D+04 -0.4410197056D-01 0.7708248000D+03 -0.3515810124D-01 0.3689449000D+03 0.5348917690D-01 0.1938957000D+03 0.2546575634D+00 0.1012889000D+03 0.3244427179D+00 0.4915550000D+02 -0.2662996724D+00 0.2703121000D+02 -0.1032823374D+01 0.1369175000D+02 -0.1300477061D+00 0.7257551000D+01 0.9868098619D+00 0.3777594000D+01 0.4722420242D+00 0.1604346000D+01 0.2509464652D-01 0.6954906000D+00 -0.9668688664D-03 0.1186979000D+00 0.2877105414D-03 s 25 1.00 0.1205382000D+10 0.3288437778D-06 0.1804682000D+09 -0.4112162259D-05 0.2701945000D+08 -0.3812278397D-04 0.6152960000D+07 -0.9379172617D-04 0.1745261000D+07 -0.1981295821D-03 0.5707934000D+06 -0.3852381389D-03 0.2068351000D+06 -0.7226995737D-03 0.8106362000D+05 -0.1324592802D-02 0.3380885000D+05 -0.2410341215D-02 0.1482336000D+05 -0.4355584415D-02 0.6769830000D+04 -0.7769387719D-02 0.3199226000D+04 -0.1303926457D-01 0.1555871000D+04 -0.1881314069D-01 0.7708248000D+03 -0.1522293577D-01 0.3689449000D+03 0.2385595051D-01 0.1938957000D+03 0.1117108364D+00 0.1012889000D+03 0.1490651311D+00 0.4915550000D+02 -0.1377143998D+00 0.2703121000D+02 -0.5396855221D+00 0.1369175000D+02 -0.6354594232D-01 0.7257551000D+01 0.8527619046D+00 0.3777594000D+01 0.5718848459D+00 0.1604346000D+01 -0.8707989969D+00 0.6954906000D+00 -0.6350738528D+00 0.1186979000D+00 -0.1969686183D-01 s 25 1.00 0.1205382000D+10 0.1450746208D-06 0.1804682000D+09 -0.1814277409D-05 0.2701945000D+08 -0.1682135150D-04 0.6152960000D+07 -0.4137972354D-04 0.1745261000D+07 -0.8743336058D-04 0.5707934000D+06 -0.1699315983D-03 0.2068351000D+06 -0.3190322871D-03 0.8106362000D+05 -0.5840039653D-03 0.3380885000D+05 -0.1064986720D-02 0.1482336000D+05 -0.1918070234D-02 0.6769830000D+04 -0.3439866187D-02 0.3199226000D+04 -0.5726906277D-02 0.1555871000D+04 -0.8377097760D-02 0.7708248000D+03 -0.6561714789D-02 0.3689449000D+03 0.1016248761D-01 0.1938957000D+03 0.5052848241D-01 0.1012889000D+03 0.6460581815D-01 0.4915550000D+02 -0.5809603546D-01 0.2703121000D+02 -0.2551323333D+00 0.1369175000D+02 -0.1310001040D-01 0.7257551000D+01 0.3980915584D+00 0.3777594000D+01 0.3475021092D+00 0.1604346000D+01 -0.6828551597D+00 0.6954906000D+00 -0.5329420786D+00 0.1186979000D+00 0.1159228415D+01 s 1 1.00 0.4431765000D-01 0.1000000000D+01 s 1 1.00 0.1477255000D-01 0.1000000000D+01 p 20 1.00 0.3458384000D+07 0.8170402280D-04 0.8186839000D+06 0.1865436073D-03 0.1938025000D+06 0.7606129988D-03 0.4587777000D+05 0.2497149363D-02 0.1489352000D+05 0.6759654501D-02 0.5701807000D+04 0.1865658673D-01 0.2427804000D+04 0.4867427828D-01 0.1115536000D+04 0.1158335083D+00 0.5426889000D+03 0.2290767366D+00 0.2753364000D+03 0.3362067451D+00 0.1441628000D+03 0.3007788956D+00 0.7683168000D+02 0.1266676781D+00 0.4127808000D+02 0.1541589477D-01 0.2247729000D+02 0.7551130689D-03 0.1194776000D+02 -0.3594335547D-03 0.6278367000D+01 0.1086306584D-03 0.3271773000D+01 -0.8976753068D-04 0.1583984000D+01 0.4186160338D-04 0.7314014000D+00 -0.1326563980D-04 0.3046285000D+00 0.4071932040D-05 p 20 1.00 0.3458384000D+07 0.4191393013D-04 0.8186839000D+06 0.9582063401D-04 0.1938025000D+06 0.3919777119D-03 0.4587777000D+05 0.1292851273D-02 0.1489352000D+05 0.3526738827D-02 0.5701807000D+04 0.9833934496D-02 0.2427804000D+04 0.2614723446D-01 0.1115536000D+04 0.6405779867D-01 0.5426889000D+03 0.1324895872D+00 0.2753364000D+03 0.2030137758D+00 0.1441628000D+03 0.1497013969D+00 0.7683168000D+02 -0.1628893266D+00 0.4127808000D+02 -0.5114835794D+00 0.2247729000D+02 -0.3827383320D+00 0.1194776000D+02 -0.8672410720D-01 0.6278367000D+01 -0.2877064940D-02 0.3271773000D+01 -0.1044931278D-02 0.1583984000D+01 0.3664206824D-03 0.7314014000D+00 -0.9107783611D-04 0.3046285000D+00 0.3377252630D-04 p 20 1.00 0.3458384000D+07 -0.2071364001D-04 0.8186839000D+06 -0.4737310773D-04 0.1938025000D+06 -0.1939094307D-03 0.4587777000D+05 -0.6403843093D-03 0.1489352000D+05 -0.1749471916D-02 0.5701807000D+04 -0.4892439465D-02 0.2427804000D+04 -0.1305904637D-01 0.1115536000D+04 -0.3224564545D-01 0.5426889000D+03 -0.6737217577D-01 0.2753364000D+03 -0.1046828850D+00 0.1441628000D+03 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0.3046285000D+00 -0.1022981162D+00 p 4 1.00 0.6737396000D+01 -0.2093801313D-01 0.1452009000D+01 0.1995041251D+00 0.2509840000D+00 -0.7386614633D+00 0.9852200000D-01 -0.3743492348D+00 p 1 1.00 0.4638308000D-01 0.1000000000D+01 d 14 1.00 0.2421548000D+05 -0.5661368649D-04 0.7333874000D+04 -0.4347205477D-03 0.2221129000D+04 -0.2957928712D-02 0.8688958000D+03 -0.1375413366D-01 0.3876831000D+03 -0.5065407507D-01 0.1869532000D+03 -0.1416828762D+00 0.9483085000D+02 -0.2847878723D+00 0.4949895000D+02 -0.3749474535D+00 0.2632712000D+02 -0.2641591943D+00 0.1389218000D+02 -0.7911103830D-01 0.7173888000D+01 -0.6745921543D-02 0.3646952000D+01 -0.6860695132D-03 0.1724477000D+01 0.5813880634D-04 0.7784328000D+00 -0.3751518435D-04 d 14 1.00 0.2421548000D+05 -0.2898780251D-04 0.7333874000D+04 -0.2236903927D-03 0.2221129000D+04 -0.1525250725D-02 0.8688958000D+03 -0.7154349193D-02 0.3876831000D+03 -0.2661071617D-01 0.1869532000D+03 -0.7599517209D-01 0.9483085000D+02 -0.1525846065D+00 0.4949895000D+02 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0.0 7 0.0 8 0.0 9 0.0 10 0.0 11 1.00000000000511 12 0.0 13 0.0 14 0.000001494190544 15 0.0 16 0.0 17 -0.000000401366618 18 0.0 19 0.0 20 0.000000049051635 21 0.0 22 0.0 23 -0.000000202653078 24 0.0 25 0.0 26 -0.000000403276866 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 -0.000000000001497 72 0.0 73 0.0 74 0.000000000001004 75 0.0 76 0.0 77 0.000000000001004 78 0.0 79 0.0 80 0.0 81 -0.000000000000835 82 0.0 83 0.0 84 0.000000000000560 85 0.0 86 0.0 87 0.000000000000560 88 0.0 89 0.0 90 0.0 91 0.000000000000170 92 0.0 93 0.0 94 -0.000000000000114 95 0.0 96 0.0 97 -0.000000000000114 98 0.0 Sym= 1.2 Ene= -447.2585 Spin= Alpha Occup= 2.000000 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 1.00000000000511 10 0.0 11 0.0 12 0.000001494194058 13 0.0 14 0.0 15 -0.000000401364748 16 0.0 17 0.0 18 0.000000049048911 19 0.0 20 0.0 21 -0.000000202651378 22 0.0 23 0.0 24 -0.000000403276821 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 0.000000000000798 70 0.0 71 0.0 72 0.000000000000621 73 0.0 74 0.0 75 -0.000000000001692 76 0.0 77 0.0 78 0.0 79 0.000000000000460 80 0.0 81 0.0 82 0.000000000001054 83 0.0 84 0.0 85 -0.000000000001671 86 0.0 87 0.0 88 0.0 89 -0.000000000000371 90 0.0 91 0.0 92 -0.000000000000476 93 0.0 94 0.0 95 0.000000000000974 96 0.0 97 0.0 98 0.0 Sym= 1.3 Ene= -447.2585 Spin= Alpha Occup= 2.000000 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 1.00000000000511 11 0.0 12 0.0 13 0.000001494194088 14 0.0 15 0.0 16 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0.0 7 0.0 8 0.0 9 0.0 10 0.0 11 -0.000001528190320 12 0.0 13 0.0 14 0.99999999317709 15 0.0 16 0.0 17 0.000002146948885 18 0.0 19 0.0 20 -0.000001934382398 21 0.0 22 0.0 23 -0.000002115200759 24 0.0 25 0.0 26 -0.000002905775837 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 0.000000000060981 72 0.0 73 0.0 74 -0.000000000040908 75 0.0 76 0.0 77 -0.000000000040906 78 0.0 79 0.0 80 0.0 81 0.000000000027450 82 0.0 83 0.0 84 -0.000000000018415 85 0.0 86 0.0 87 -0.000000000018414 88 0.0 89 0.0 90 0.0 91 -0.000000000011322 92 0.0 93 0.0 94 0.000000000007595 95 0.0 96 0.0 97 0.000000000007595 98 0.0 Sym= 2.2 Ene= -103.2581 Spin= Alpha Occup= 2.000000 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 -0.000001528193828 10 0.0 11 0.0 12 0.99999999317710 13 0.0 14 0.0 15 0.000002146925561 16 0.0 17 0.0 18 -0.000001934401670 19 0.0 20 0.0 21 -0.000002115187214 22 0.0 23 0.0 24 -0.000002905773760 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 -0.000000000031416 70 0.0 71 0.0 72 -0.000000000015785 73 0.0 74 0.0 75 0.000000000057935 76 0.0 77 0.0 78 0.0 79 -0.000000000016336 80 0.0 81 0.0 82 0.000000000001333 83 0.0 84 0.0 85 0.000000000020584 86 0.0 87 0.0 88 0.0 89 0.000000000005835 90 0.0 91 0.0 92 -0.000000000000856 93 0.0 94 0.0 95 -0.000000000006973 96 0.0 97 0.0 98 0.0 Sym= 2.3 Ene= -103.2581 Spin= Alpha Occup= 2.000000 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 -0.000001528193858 11 0.0 12 0.0 13 0.99999999317710 14 0.0 15 0.0 16 0.000002146925476 17 0.0 18 0.0 19 -0.000001934401697 20 0.0 21 0.0 22 -0.000002115187209 23 0.0 24 0.0 25 -0.000002905773763 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 -0.000000000031412 71 0.0 72 0.0 73 -0.000000000015790 74 0.0 75 0.0 76 0.000000000057933 77 0.0 78 0.0 79 0.0 80 -0.000000000016334 81 0.0 82 0.0 83 0.000000000001331 84 0.0 85 0.0 86 0.000000000020583 87 0.0 88 0.0 89 0.0 90 0.000000000005835 91 0.0 92 0.0 93 -0.000000000000855 94 0.0 95 0.0 96 -0.000000000006973 97 0.0 98 0.0 Sym= 4.1 Ene= -80.7532 Spin= Alpha Occup= 2.000000 1 -0.000000000000053 2 -0.000000000010751 3 -0.000000000185796 4 -0.000000000074809 5 -0.000000000006774 6 -0.000000000015920 7 0.000000000015923 8 -0.000000000005766 9 0.0 10 0.0 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0.0 96 0.0 97 0.0 98 -0.000922101341349 Sym= 5.2 Ene= -3.2372 Spin= Alpha Occup= 2.000000 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 0.000000000000155 10 0.0 11 0.0 12 -0.000000000003256 13 0.0 14 0.0 15 -0.000000000026685 16 0.0 17 0.0 18 -0.000000001312303 19 0.0 20 0.0 21 -0.000000000384518 22 0.0 23 0.0 24 -0.000000000395450 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 0.77778993010027 70 0.0 71 0.0 72 -1.06605453783244 73 0.0 74 0.0 75 0.022539844281029 76 0.0 77 0.0 78 0.0 79 -0.000620104502245 80 0.0 81 0.0 82 0.000849927968947 83 0.0 84 0.0 85 -0.000017970476843 86 0.0 87 0.0 88 0.0 89 -0.000717211411633 90 0.0 91 0.0 92 0.000983024285527 93 0.0 94 0.0 95 -0.000020784203137 96 0.0 97 0.0 98 0.0 Sym= 5.3 Ene= 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5 0.0 6 0.0 7 0.0 8 0.0 9 0.0 10 0.000002848129556 11 0.0 12 0.0 13 0.000006910902200 14 0.0 15 0.0 16 0.000029635321880 17 0.0 18 0.0 19 0.99672811672617 20 0.0 21 0.0 22 0.007857537937814 23 0.0 24 0.0 25 0.000758280115060 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 -0.000000000065801 71 0.0 72 0.0 73 -0.000000001935341 74 0.0 75 0.0 76 0.000000002023622 77 0.0 78 0.0 79 0.0 80 0.000000001703509 81 0.0 82 0.0 83 -0.000000005654080 84 0.0 85 0.0 86 0.000000003368582 87 0.0 88 0.0 89 0.0 90 -0.000000000590012 91 0.0 92 0.0 93 0.000000003473630 94 0.0 95 0.0 96 -0.000000002682046 97 0.0 98 0.0 Sym= 6.2 Ene= -2.4666 Spin= Alpha Occup= 2.000000 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 0.000002848129562 10 0.0 11 0.0 12 0.000006910902176 13 0.0 14 0.0 15 0.000029635321675 16 0.0 17 0.0 18 0.99672811672557 19 0.0 20 0.0 21 0.007857537939314 22 0.0 23 0.0 24 0.000758280115385 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 -0.000000000066106 70 0.0 71 0.0 72 -0.000000001935217 73 0.0 74 0.0 75 0.000000002023907 76 0.0 77 0.0 78 0.0 79 0.000000001703514 80 0.0 81 0.0 82 -0.000000005654086 83 0.0 84 0.0 85 0.000000003368582 86 0.0 87 0.0 88 0.0 89 -0.000000000590017 90 0.0 91 0.0 92 0.000000003473638 93 0.0 94 0.0 95 -0.000000002682048 96 0.0 97 0.0 98 0.0 Sym= 6.5 Ene= -2.4666 Spin= Alpha Occup= 2.000000 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 0.000002848134066 12 0.0 13 0.0 14 0.000006910879179 15 0.0 16 0.0 17 0.000029635347148 18 0.0 19 0.0 20 0.99672810999981 21 0.0 22 0.0 23 0.007857551084964 24 0.0 25 0.0 26 0.000758273272590 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 0.000000000700569 72 0.0 73 0.0 74 -0.000000000469964 75 0.0 76 0.0 77 -0.000000000469947 78 0.0 79 0.0 80 0.0 81 -0.000000000962920 82 0.0 83 0.0 84 0.000000000645955 85 0.0 86 0.0 87 0.000000000645937 88 0.0 89 0.0 90 0.0 91 0.000000000171151 92 0.0 93 0.0 94 -0.000000000114817 95 0.0 96 0.0 97 -0.000000000114806 98 0.0 Sym= 3.4 Ene= -0.3222 Spin= Alpha Occup= 2.000000 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 -0.000177941878492 31 0.0 32 0.0 33 0.0 34 0.0 35 0.0 36 0.001724702849330 37 0.0 38 0.0 39 0.0 40 0.0 41 0.0 42 0.64108033642794 43 0.0 44 0.0 45 0.0 46 0.0 47 0.0 48 -0.36589865487641 49 0.0 50 0.0 51 0.0 52 0.0 53 0.0 54 -0.18553789624931 55 0.0 56 0.0 57 0.0 58 0.0 59 0.0 60 0.008629977072951 61 0.0 62 0.0 63 0.0 64 0.0 65 0.0 66 -0.021359985638881 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 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 10.1 Ene= -0.3222 Spin= Alpha Occup= 2.000000 1 0.000000000000000 2 -0.000000000000003 3 -0.000000000000011 4 0.000000000000035 5 -0.000000000000090 6 -0.000000000001812 7 -0.000000000001418 8 -0.000000000000585 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 -0.000154102333989 28 0.000154102188599 29 0.000000000145389 30 0.0 31 0.0 32 0.0 33 0.001493640514425 34 -0.001493639105288 35 -0.000000001409136 36 0.0 37 0.0 38 0.0 39 0.55519205420893 40 -0.55519153042537 41 -0.000000523783553 42 0.0 43 0.0 44 0.0 45 -0.31687765823028 46 0.31687735927922 47 0.000000298951066 48 0.0 49 0.0 50 0.0 51 -0.16068071082121 52 0.16068055923056 53 0.000000151590650 54 0.0 55 0.0 56 0.0 57 0.007473768379941 58 -0.007473761328961 59 -0.000000007050980 60 0.0 61 0.0 62 0.0 63 -0.018498325235260 64 0.018498307783352 65 0.000000017451908 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 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 11.1 Ene= -0.3222 Spin= Alpha Occup= 2.000000 1 0.000000000040650 2 -0.000000000282206 3 -0.000000000950626 4 0.000000003039479 5 -0.000000005953282 6 -0.000000375980812 7 -0.000000288607562 8 -0.000000033627849 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.000088970803835 28 0.000088971055660 29 -0.000177941859495 30 0.0 31 0.0 32 0.0 33 -0.000862351572381 34 -0.000862354013212 35 0.001724705585593 36 0.0 37 0.0 38 0.0 39 -0.32053966471040 40 -0.32054057192985 41 0.64108023664025 42 0.0 43 0.0 44 0.0 45 0.18294903713754 46 0.18294955493734 47 -0.36589859207488 48 0.0 49 0.0 50 0.0 51 0.092768887549503 52 0.092769150112574 53 -0.18553803766208 54 0.0 55 0.0 56 0.0 57 -0.004314968854051 58 -0.004314981068105 59 0.008629949922156 60 0.0 61 0.0 62 0.0 63 0.010680067646668 64 0.010680097874174 65 -0.021360165520843 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 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 3.7 Ene= -0.3222 Spin= Alpha Occup= 2.000000 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 -0.000177941885277 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 0.001724706762540 39 0.0 40 0.0 41 0.0 42 0.0 43 0.0 44 0.64108021865475 45 0.0 46 0.0 47 0.0 48 0.0 49 0.0 50 -0.36589858931178 51 0.0 52 0.0 53 0.0 54 0.0 55 0.0 56 -0.18553806648341 57 0.0 58 0.0 59 0.0 60 0.0 61 0.0 62 0.008629944253332 63 0.0 64 0.0 65 0.0 66 0.0 67 0.0 68 -0.021360154561491 69 0.0 70 0.0 71 0.0 72 0.0 73 0.0 74 0.0 75 0.0 76 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 3.6 Ene= -0.3222 Spin= Alpha Occup= 2.000000 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 -0.000177941885312 32 0.0 33 0.0 34 0.0 35 0.0 36 0.0 37 0.001724706762682 38 0.0 39 0.0 40 0.0 41 0.0 42 0.0 43 0.64108021865452 44 0.0 45 0.0 46 0.0 47 0.0 48 0.0 49 -0.36589858931605 50 0.0 51 0.0 52 0.0 53 0.0 54 0.0 55 -0.18553806648548 56 0.0 57 0.0 58 0.0 59 0.0 60 0.0 61 0.008629944259217 62 0.0 63 0.0 64 0.0 65 0.0 66 0.0 67 -0.021360154561633 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 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 12.1 Ene= -0.0060 Spin= Alpha Occup= 0.000000 1 -0.000396375111962 2 0.002527234227309 3 0.008892679757988 4 -0.027591922941243 5 0.10226933705817 6 0.23212487291981 7 0.18242101507785 8 0.70902690071414 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.000000000108201 28 0.000000000108177 29 -0.000000000216378 30 0.0 31 0.0 32 0.0 33 -0.000000001604293 34 -0.000000001604407 35 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64 -0.12363414518644 65 0.24726894304299 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 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 11.2 Ene= 1.8813 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 -0.000000000001318 10 0.0 11 0.0 12 -0.000000000005008 13 0.0 14 0.0 15 0.000000000016240 16 0.0 17 0.0 18 0.000000005073881 19 0.0 20 0.0 21 -0.000000001661711 22 0.0 23 0.0 24 0.000000000430605 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 0.003564218426828 70 0.0 71 0.0 72 -0.004891871231419 73 0.0 74 0.0 75 0.000109970417992 76 0.0 77 0.0 78 0.0 79 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84 0.0 85 0.0 86 0.025901701460726 87 0.0 88 0.0 89 0.0 90 -0.31884010280037 91 0.0 92 0.0 93 0.43764443063178 94 0.0 95 0.0 96 -0.009875544342990 97 0.0 98 0.0 Sym= 3.8 Ene= 1.8813 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 0.0 77 0.0 78 0.004587280806862 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 -1.07636672464472 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 0.41038646930245 Sym= 11.5 Ene= 1.8813 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 -0.000000000000000 12 0.0 13 0.0 14 0.000000000000006 15 0.0 16 0.0 17 0.000000000000061 18 0.0 19 0.0 20 0.000000000000110 21 0.0 22 0.0 23 -0.000000000000157 24 0.0 25 0.0 26 0.000000000001139 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 0.000000711557650 72 0.0 73 0.0 74 0.003972224980229 75 0.0 76 0.0 77 -0.003973179634995 78 0.0 79 0.0 80 0.0 81 -0.000166960417350 82 0.0 83 0.0 84 -0.93204891565177 85 0.0 86 0.0 87 0.93227291655742 88 0.0 89 0.0 90 0.0 91 0.000063657018307 92 0.0 93 0.0 94 0.35536240203467 95 0.0 96 0.0 97 -0.35544780688678 98 0.0 Sym= 12.2 Ene= 1.8813 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 -0.000000000003461 10 0.0 11 0.0 12 0.000000000029827 13 0.0 14 0.0 15 0.000000000320412 16 0.0 17 0.0 18 0.000000004554621 19 0.0 20 0.0 21 -0.000000001937500 22 0.0 23 0.0 24 0.000000006235809 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 -0.002887817126200 70 0.0 71 0.0 72 -0.001149499170185 73 0.0 74 0.0 75 0.005023912410648 76 0.0 77 0.0 78 0.0 79 0.67760167148045 80 0.0 81 0.0 82 0.26972025032129 83 0.0 84 0.0 85 -1.17881828977995 86 0.0 87 0.0 88 0.0 89 -0.25834927058098 90 0.0 91 0.0 92 -0.10283627163796 93 0.0 94 0.0 95 0.44944819021189 96 0.0 97 0.0 98 0.0 Sym= 12.3 Ene= 1.8813 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 -0.000000000003461 11 0.0 12 0.0 13 0.000000000029827 14 0.0 15 0.0 16 0.000000000320408 17 0.0 18 0.0 19 0.000000004554237 20 0.0 21 0.0 22 -0.000000001937453 23 0.0 24 0.0 25 0.000000006235762 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 -0.002888113428540 71 0.0 72 0.0 73 -0.001149092464121 74 0.0 75 0.0 76 0.005023903235889 77 0.0 78 0.0 79 0.0 80 0.67767119862866 81 0.0 82 0.0 83 0.26962482052155 84 0.0 85 0.0 86 -1.17881614043802 87 0.0 88 0.0 89 0.0 90 -0.25837577920440 91 0.0 92 0.0 93 -0.10279988710692 94 0.0 95 0.0 96 0.44944737073122 97 0.0 98 0.0 Sym= 12.5 Ene= 1.8813 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 -0.000000000002561 12 0.0 13 0.0 14 0.000000000040402 15 0.0 16 0.0 17 0.000000000386618 18 0.0 19 0.0 20 0.000000000494232 21 0.0 22 0.0 23 -0.000000000682151 24 0.0 25 0.0 26 0.000000007278628 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 0.0 33 0.0 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 0.0 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 0.0 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 0.004587282367715 72 0.0 73 0.0 74 -0.003077858785863 75 0.0 76 0.0 77 -0.003076626337855 78 0.0 79 0.0 80 0.0 81 -1.07636671169563 82 0.0 83 0.0 84 0.72219333278366 85 0.0 86 0.0 87 0.72190414885796 88 0.0 89 0.0 90 0.0 91 0.41038646446887 92 0.0 93 0.0 94 -0.27535073807455 95 0.0 96 0.0 97 -0.27524048088437 98 0.0 Sym= 7.4 Ene= 4.8096 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 -0.12084987805524 31 0.0 32 0.0 33 0.0 34 0.0 35 0.0 36 1.14243440258347 37 0.0 38 0.0 39 0.0 40 0.0 41 0.0 42 -1.14520694106637 43 0.0 44 0.0 45 0.0 46 0.0 47 0.0 48 -13.3833155764992 49 0.0 50 0.0 51 0.0 52 0.0 53 0.0 54 -6.10974956987884 55 0.0 56 0.0 57 0.0 58 0.0 59 0.0 60 17.5182283717905 61 0.0 62 0.0 63 0.0 64 0.0 65 0.0 66 0.17052370556930 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 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 21.1 Ene= 4.8096 Spin= Alpha Occup= 0.000000 1 -0.000000000000000 2 0.000000000000001 3 0.000000000000004 4 -0.000000000000008 5 0.000000000000040 6 -0.000000000000053 7 0.000000000000089 8 0.000000000000023 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 -0.10465869614697 28 0.10465943261183 29 -0.000000736464854 30 0.0 31 0.0 32 0.0 33 0.98937373374366 34 -0.98938069579259 35 0.000006962048933 36 0.0 37 0.0 38 0.0 39 -0.99177480937690 40 0.99178178832190 41 -0.000006978945004 42 0.0 43 0.0 44 0.0 45 -11.5902504920847 46 11.5903320506393 47 -0.000081558554632 48 0.0 49 0.0 50 0.0 51 -5.29117972074916 52 5.29121695385042 53 -0.000037233101254 54 0.0 55 0.0 56 0.0 57 15.1711774151815 58 -15.1712841720892 59 0.000106756907664 60 0.0 61 0.0 62 0.0 63 0.14767734141341 64 -0.14767838059289 65 0.000001039179485 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 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 7.6 Ene= 4.8096 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 -0.12084987817105 32 0.0 33 0.0 34 0.0 35 0.0 36 0.0 37 1.14243440534319 38 0.0 39 0.0 40 0.0 41 0.0 42 0.0 43 -1.14520694343909 44 0.0 45 0.0 46 0.0 47 0.0 48 0.0 49 -13.3833155979695 50 0.0 51 0.0 52 0.0 53 0.0 54 0.0 55 -6.10974957412259 56 0.0 57 0.0 58 0.0 59 0.0 60 0.0 61 17.5182283888511 62 0.0 63 0.0 64 0.0 65 0.0 66 0.0 67 0.17052370510289 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 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 7.7 Ene= 4.8096 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 -0.12084987817112 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 1.14243440534401 39 0.0 40 0.0 41 0.0 42 0.0 43 0.0 44 -1.14520694344230 45 0.0 46 0.0 47 0.0 48 0.0 49 0.0 50 -13.3833155979834 51 0.0 52 0.0 53 0.0 54 0.0 55 0.0 56 -6.10974957412292 57 0.0 58 0.0 59 0.0 60 0.0 61 0.0 62 17.5182283888627 63 0.0 64 0.0 65 0.0 66 0.0 67 0.0 68 0.17052370510171 69 0.0 70 0.0 71 0.0 72 0.0 73 0.0 74 0.0 75 0.0 76 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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 Sym= 22.1 Ene= 4.8096 Spin= Alpha Occup= 0.000000 1 -0.000000000012323 2 0.000000000077485 3 0.000000000309791 4 -0.000000000906416 5 0.000000002196251 6 -0.000000005063976 7 0.000000008712577 8 -0.000000003901621 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 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 0.0 27 0.060425576925227 28 0.060424301330702 29 -0.12084987825593 30 0.0 31 0.0 32 0.0 33 -0.57122323206738 34 -0.57121117344478 35 1.14243440551216 36 0.0 37 0.0 38 0.0 39 0.57260951681228 40 0.57259742892495 41 -1.14520694573723 42 0.0 43 0.0 44 0.0 45 6.69172843105736 46 6.69158716749675 47 -13.3833155985541 48 0.0 49 0.0 50 0.0 51 3.05490703284837 52 3.05484254322533 53 -6.10974957607370 54 0.0 55 0.0 56 0.0 57 -8.75920664927579 58 -8.75902174088755 59 17.5182283901633 60 0.0 61 0.0 62 0.0 63 -0.085262752959432 64 -0.085260953047804 65 0.17052370600724 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 0.0 77 0.0 78 0.0 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 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