[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= 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= 0.3699999999999997 _SYSSTEP= 0.4999999999999999E-01 _WALLSTEP= 0.6000000000000000 !DFSCF= 0.000000000000000 !SCSGRD= 0.000000000000000 _BASINP= 610.0000000000000 _CARTESIAN=TRUE _CPUTOT= 2.720000000000000 _CPUSORT= 0.6000000000000001 _SYSSORT= 0.1800000000000000 _WALLSORT= 1.419999998062849 _DFTEXFAC= 1.000000000000000 _DMX= 0.000000000000000 _DMY= 0.000000000000000 _DMZ= 0.1588294357730387 _DMX_SCF= 0.000000000000000 _DMY_SCF= 0.000000000000000 _DMZ_SCF= 0.1588294357730387 _EHOMO=-0.1926649334957448 _ELUMO= 0.2028850902742394 _ENERGY= -92.34295887716004 _ENUC= 18.96692505376344 _GRADEXFAC= 9999.000000000000 _GRADMETHOD= 1.000000000000000 _NMRMETHOD= 0.000000000000000 !GRID_FREEZE= -1.000000000000000 _ITERATIONS= 10.00000000000000 _LASTNELEC= 14.00000000000000 _LASTSPIN= 0.000000000000000 _LASTSYM= 1.000000000000000 _MPP_PROG= 1.000000000000000 _NPROC_MPP= 16.00000000000000 _NPROC_MPPX= 16.00000000000000 _NPROC_SMP= 1.000000000000000 _NUMSTEP= 0.000000000000000 _ORBITAL= 2100.200000000000 _PI= 3.141592653589793 _SEIG_MIN= 0.3794239283952608E-04 _SEWPROP=TRUE _STATUS= 1.000000000000000 _SYSTOT= 0.4000000000000000 _VERSION= 2012001.000000000 _WALLTOT= 6.750000000000000 _DATE=27-Apr-17 _LASTORB=RHF _MACHINE=Linux-2.6.32-642.6.2.el6.x86_64/compute0-2-10.local(x86_64) 64 bit mpp version _OUTPUT=/work/131670.vici.chem.tamu.edu/C2MinusHF12668/molpro.xml _PGROUP=C2v _TIME=14:56:52 _LIBMOL=/share/apps/molpro/molprop_2012_1_8_Linux_x86_64_i8/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= 4.000000000000000 _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 !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 RCN= 1.171800000000000 GX1= 0.000000000000000 GY1= 0.000000000000000 GZ1= -1.192118115146130 GX2= 0.000000000000000 GY2= 0.000000000000000 GZ2= 1.022262965653592 [Atoms] Angs C 1 6 0.0000000000 0.0000000000 -0.6308417370 N 2 7 0.0000000000 0.0000000000 0.5409582630 [GTO] 1 0 s 10 1.00 0.8236000000D+04 0.5309998617D-03 0.1235000000D+04 0.4107998930D-02 0.2808000000D+03 0.2108699451D-01 0.7927000000D+02 0.8185297868D-01 0.2559000000D+02 0.2348169388D+00 0.8997000000D+01 0.4344008869D+00 0.3319000000D+01 0.3461289099D+00 0.9059000000D+00 0.3937798974D-01 0.3643000000D+00 -0.8982997660D-02 0.1285000000D+00 0.2384999379D-02 s 10 1.00 0.8236000000D+04 -0.1129999414D-03 0.1235000000D+04 -0.8779995449D-03 0.2808000000D+03 -0.4539997647D-02 0.7927000000D+02 -0.1813299060D-01 0.2559000000D+02 -0.5575997110D-01 0.8997000000D+01 -0.1268949342D+00 0.3319000000D+01 -0.1703519117D+00 0.9059000000D+00 0.1403819272D+00 0.3643000000D+00 0.5986836897D+00 0.1285000000D+00 0.3953887950D+00 s 10 1.00 0.8236000000D+04 0.0000000000D+00 0.1235000000D+04 0.0000000000D+00 0.2808000000D+03 0.0000000000D+00 0.7927000000D+02 0.0000000000D+00 0.2559000000D+02 0.0000000000D+00 0.8997000000D+01 0.0000000000D+00 0.3319000000D+01 0.0000000000D+00 0.9059000000D+00 0.1000000000D+01 0.3643000000D+00 0.0000000000D+00 0.1285000000D+00 0.0000000000D+00 s 10 1.00 0.8236000000D+04 0.0000000000D+00 0.1235000000D+04 0.0000000000D+00 0.2808000000D+03 0.0000000000D+00 0.7927000000D+02 0.0000000000D+00 0.2559000000D+02 0.0000000000D+00 0.8997000000D+01 0.0000000000D+00 0.3319000000D+01 0.0000000000D+00 0.9059000000D+00 0.0000000000D+00 0.3643000000D+00 0.0000000000D+00 0.1285000000D+00 0.1000000000D+01 s 1 1.00 0.4402000000D-01 0.1000000000D+01 p 5 1.00 0.1871000000D+02 0.1403099838D-01 0.4133000000D+01 0.8686598995D-01 0.1200000000D+01 0.2902159664D+00 0.3827000000D+00 0.5010079421D+00 0.1209000000D+00 0.3434059603D+00 p 5 1.00 0.1871000000D+02 0.0000000000D+00 0.4133000000D+01 0.0000000000D+00 0.1200000000D+01 0.0000000000D+00 0.3827000000D+00 0.1000000000D+01 0.1209000000D+00 0.0000000000D+00 p 5 1.00 0.1871000000D+02 0.0000000000D+00 0.4133000000D+01 0.0000000000D+00 0.1200000000D+01 0.0000000000D+00 0.3827000000D+00 0.0000000000D+00 0.1209000000D+00 0.1000000000D+01 p 1 1.00 0.3569000000D-01 0.1000000000D+01 d 1 1.00 0.1097000000D+01 0.1000000000D+01 d 1 1.00 0.3180000000D+00 0.1000000000D+01 d 1 1.00 0.1000000000D+00 0.1000000000D+01 f 1 1.00 0.7610000000D+00 0.1000000000D+01 f 1 1.00 0.2680000000D+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= -15.2856 Spin= Alpha Occup= 2.000000 1 -0.000150684274064 2 -0.000769775560637 3 0.000240124039961 4 0.011447203463857 5 0.005890002346108 6 0.0 7 0.0 8 0.001659562698060 9 0.0 10 0.0 11 -0.003085015031515 12 0.0 13 0.0 14 0.004231830825300 15 0.0 16 0.0 17 0.001154195669946 18 -0.000022769314306 19 -0.000022769314305 20 0.000094562331920 21 0.0 22 0.0 23 0.0 24 0.000284519056634 25 0.000284519056627 26 -0.002095014069065 27 0.0 28 0.0 29 0.0 30 -0.000137994252324 31 -0.000137994252325 32 0.000659380289629 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 -0.000092300328706 39 0.0 40 0.0 41 0.000232694913550 42 0.0 43 0.0 44 0.000232694913550 45 0.0 46 0.0 47 0.0 48 -0.001046454053880 49 0.0 50 0.0 51 0.000018904819800 52 0.0 53 0.0 54 0.000018904819797 55 0.0 56 0.99686670859358 57 -0.010315454378363 58 0.009526725882234 59 -0.024365276865819 60 -0.011710436815533 61 0.0 62 0.0 63 -0.004743056305723 64 0.0 65 0.0 66 0.002923516595387 67 0.0 68 0.0 69 0.011352020696521 70 0.0 71 0.0 72 0.001626053783486 73 0.002234623245341 74 0.002234623245341 75 0.003016380850869 76 0.0 77 0.0 78 0.0 79 0.009275540136261 80 0.009275540136262 81 0.009441058711600 82 0.0 83 0.0 84 0.0 85 0.003101059404914 86 0.003101059404917 87 0.000825451437417 88 0.0 89 0.0 90 0.0 91 0.0 92 0.0 93 -0.001524714960706 94 0.0 95 0.0 96 -0.000510775056228 97 0.0 98 0.0 99 -0.000510775056227 100 0.0 101 0.0 102 0.0 103 -0.002746105104389 104 0.0 105 0.0 106 -0.001593128640771 107 0.0 108 0.0 109 -0.001593128640773 110 0.0 Sym= 2.1 Ene= -10.9681 Spin= Alpha Occup= 2.000000 1 0.99885086965170 2 -0.001444823024280 3 0.008967546864433 4 -0.014321563373504 5 -0.000053629465471 6 0.0 7 0.0 8 0.004649917730256 9 0.0 10 0.0 11 0.001240474226123 12 0.0 13 0.0 14 -0.007151213596840 15 0.0 16 0.0 17 0.000159208537767 18 0.001356277404039 19 0.001356277404040 20 0.002870130120446 21 0.0 22 0.0 23 0.0 24 0.008001336181591 25 0.008001336181587 26 0.010694472169337 27 0.0 28 0.0 29 0.0 30 0.001717016882433 31 0.001717016882432 32 -0.000008538984703 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 0.001602460987235 39 0.0 40 0.0 41 0.000132294792331 42 0.0 43 0.0 44 0.000132294792331 45 0.0 46 0.0 47 0.0 48 0.003374879117413 49 0.0 50 0.0 51 0.001739732376355 52 0.0 53 0.0 54 0.001739732376354 55 0.0 56 -0.001269111526535 57 -0.001403133235493 58 0.000607848119419 59 -0.008309925524467 60 -0.003568163474706 61 0.0 62 0.0 63 -0.001547176631557 64 0.0 65 0.0 66 0.003445187728052 67 0.0 68 0.0 69 0.004045881640594 70 0.0 71 0.0 72 0.000971558719242 73 0.000171627697695 74 0.000171627697695 75 0.000253634032080 76 0.0 77 0.0 78 0.0 79 0.000705601993682 80 0.000705601993683 81 -0.001157930402895 82 0.0 83 0.0 84 0.0 85 0.002750033714745 86 0.002750033714749 87 -0.000473944805322 88 0.0 89 0.0 90 0.0 91 0.0 92 0.0 93 -0.000089770715499 94 0.0 95 0.0 96 -0.000116943860771 97 0.0 98 0.0 99 -0.000116943860771 100 0.0 101 0.0 102 0.0 103 0.002267355850849 104 0.0 105 0.0 106 0.000635022381086 107 0.0 108 0.0 109 0.000635022381084 110 0.0 Sym= 3.1 Ene= -0.9274 Spin= Alpha Occup= 2.000000 1 -0.021291126275709 2 0.51393132941631 3 0.008188875959893 4 -0.22774413685756 5 0.054880214711995 6 0.0 7 0.0 8 0.36905155804979 9 0.0 10 0.0 11 -0.053511032788286 12 0.0 13 0.0 14 -0.21971588896603 15 0.0 16 0.0 17 0.004750809127678 18 -0.007425061112976 19 -0.007425061112974 20 0.029081753883338 21 0.0 22 0.0 23 0.0 24 0.006352331819919 25 0.006352331819903 26 0.037219862120849 27 0.0 28 0.0 29 0.0 30 0.000142294418259 31 0.000142294418258 32 -0.038609158032090 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 0.020140714555377 39 0.0 40 0.0 41 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3 -0.003064050483663 4 -0.069550742397436 5 -0.087977717265772 6 0.0 7 0.0 8 -0.002816498592621 9 0.0 10 0.0 11 -0.001171614190781 12 0.0 13 0.0 14 0.018097335058603 15 0.0 16 0.0 17 -0.008753077093244 18 0.001095582085787 19 0.001095582085787 20 -0.011950659544596 21 0.0 22 0.0 23 0.0 24 -0.005906846261880 25 -0.005906846261874 26 -0.016392037729749 27 0.0 28 0.0 29 0.0 30 -0.005056277199961 31 -0.005056277199959 32 -0.002821911646914 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 -0.004636395946273 39 0.0 40 0.0 41 0.003876155008888 42 0.0 43 0.0 44 0.003876155008889 45 0.0 46 0.0 47 0.0 48 -0.000374811719844 49 0.0 50 0.0 51 -0.003084295736986 52 0.0 53 0.0 54 -0.003084295736984 55 0.0 56 0.002251460063256 57 0.52717642863602 58 -0.005715498744383 59 0.21688150243671 60 0.18571005581988 61 0.0 62 0.0 63 0.59496923529739 64 0.0 65 0.0 66 -0.059695861039861 67 0.0 68 0.0 69 -0.11433325010990 70 0.0 71 0.0 72 0.000070389682606 73 0.003689190540124 74 0.003689190540124 75 -0.008696064762996 76 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0.0 103 2.76811573013082 104 0.0 105 0.0 106 1.28952762871952 107 0.0 108 0.0 109 1.28952762871949 110 0.0 Sym= 46.1 Ene= 13.2415 Spin= Alpha Occup= 0.000000 1 -0.38498379675816 2 -1.23566794566542 3 0.35650451547537 4 26.6838086610668 5 -0.93919278810547 6 0.0 7 0.0 8 0.34642027255750 9 0.0 10 0.0 11 -1.07786444376788 12 0.0 13 0.0 14 12.6465910475443 15 0.0 16 0.0 17 -0.10246366097129 18 0.093875015567762 19 0.093875015567742 20 -0.69258534243128 21 0.0 22 0.0 23 0.0 24 -0.79243308264467 25 -0.79243308264460 26 -1.32764332627904 27 0.0 28 0.0 29 0.0 30 0.013112777002480 31 0.013112777002465 32 2.78629511046643 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 -0.85446268028473 39 0.0 40 0.0 41 0.40012774119117 42 0.0 43 0.0 44 0.40012774119117 45 0.0 46 0.0 47 0.0 48 -1.23246983150774 49 0.0 50 0.0 51 -0.76412122845491 52 0.0 53 0.0 54 -0.76412122845485 55 0.0 56 2.01168654219900 57 7.82091796889746 58 -3.50073815432122 59 -10.8387544913510 60 1.73886668007791 61 0.0 62 0.0 63 -10.6439761631896 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