Excited-state workflow formaldehyde-ground-optfreq                      
Freq      RB3LYP                                                      6-31+G(d)           
Number of atoms                            I                4
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               16
Number of alpha electrons                  I                8
Number of beta electrons                   I                8
Number of basis functions                  I               42
Atomic numbers                             I   N=           4
           6           8           1           1
Nuclear charges                            R   N=           4
  6.00000000E+00  8.00000000E+00  1.00000000E+00  1.00000000E+00
Current cartesian coordinates              R   N=          12
 -1.34742856E-02 -1.14936735E-14 -1.14991843E-07  2.27165246E+00  1.27902652E-14
  3.75273334E-08 -1.11964046E+00  1.77898964E+00  3.87322547E-08 -1.11964046E+00
 -1.77898964E+00  3.87322547E-08
Real atomic weights                        R   N=           4
  1.20000000E+01  1.59949146E+01  1.00782504E+00  1.00782504E+00
SCF Energy                                 R     -1.145088415524558E+02
Total Energy                               R     -1.145088415524558E+02
Shell types                                I   N=          14
           0          -1          -1          -1           2           0
          -1          -1          -1           2           0           0
           0           0
Number of primitives per shell             I   N=          14
           6           3           1           1           1           6
           3           1           1           1           3           1
           3           1
Shell to atom map                          I   N=          14
           1           1           1           1           1           2
           2           2           2           2           3           3
           4           4
Primitive exponents                        R   N=          32
  3.04752488E+03  4.57369518E+02  1.03948685E+02  2.92101553E+01  9.28666296E+00
  3.16392696E+00  7.86827235E+00  1.88128854E+00  5.44249258E-01  1.68714478E-01
  4.38000000E-02  8.00000000E-01  5.48467166E+03  8.25234946E+02  1.88046958E+02
  5.29645000E+01  1.68975704E+01  5.79963534E+00  1.55396162E+01  3.59993359E+00
  1.01376175E+00  2.70005823E-01  8.45000000E-02  8.00000000E-01  1.87311370E+01
  2.82539436E+00  6.40121692E-01  1.61277759E-01  1.87311370E+01  2.82539436E+00
  6.40121692E-01  1.61277759E-01
Contraction coefficients                   R   N=          32
  1.83473713E-03  1.40373228E-02  6.88426223E-02  2.32184443E-01  4.67941348E-01
  3.62311985E-01 -1.19332420E-01 -1.60854152E-01  1.14345644E+00  1.00000000E+00
  1.00000000E+00  1.00000000E+00  1.83107443E-03  1.39501722E-02  6.84450781E-02
  2.32714336E-01  4.70192898E-01  3.58520853E-01 -1.10777550E-01 -1.48026263E-01
  1.13076702E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00  3.34946043E-02
  2.34726953E-01  8.13757326E-01  1.00000000E+00  3.34946043E-02  2.34726953E-01
  8.13757326E-01  1.00000000E+00
P(S=P) Contraction coefficients            R   N=          32
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  6.89990666E-02  3.16423961E-01  7.44308291E-01  1.00000000E+00
  1.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  7.08742682E-02  3.39752839E-01
  7.27158577E-01  1.00000000E+00  1.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00
Alpha Orbital Energies                     R   N=          42
 -1.91858435E+01 -1.02996512E+01 -1.07380895E+00 -6.47542097E-01 -5.07095507E-01
 -4.62020798E-01 -4.11032130E-01 -2.81851887E-01 -6.29564983E-02  1.00076459E-02
  3.96740074E-02  4.48853553E-02  6.68300032E-02  1.59083078E-01  1.93862670E-01
  2.15619375E-01  2.24430267E-01  2.47449125E-01  2.68144236E-01  3.62421211E-01
  6.22530384E-01  6.76111708E-01  7.38070934E-01  8.90331931E-01  9.10624033E-01
  1.03454712E+00  1.18202184E+00  1.18240781E+00  1.21643852E+00  1.49479589E+00
  1.50048518E+00  1.50214942E+00  1.67586860E+00  1.85687454E+00  1.91865000E+00
  2.14610550E+00  2.33255646E+00  2.53791848E+00  2.65449742E+00  2.96774218E+00
  4.01874950E+00  4.18570425E+00
Total SCF Density                          R   N=         903
  2.05490261E+00 -7.21273180E-02  3.56119130E-01  9.92810392E-03 -5.18928116E-03
  4.38249559E-01 -2.21048116E-14 -3.86187464E-14  1.72248004E-13  4.45700536E-01
 -8.74669637E-10  9.67933893E-10  3.98808787E-09  8.44227183E-16  2.61109590E-01
 -1.73125640E-01  3.01781443E-01 -6.49359482E-02  1.68332959E-12 -3.00749964E-09
  2.87059628E-01  1.64215107E-02 -3.22586301E-02  1.23945232E-01  1.02785327E-12
  1.08447890E-09 -3.35592887E-02  4.51963472E-02  8.85790729E-14 -2.22989843E-13
 -2.87087544E-13  1.49477845E-01  8.90708544E-16  8.10738321E-13  4.74881746E-13
  5.23389282E-02  9.90867254E-10 -3.08410390E-09 -2.55252792E-11 -1.08148427E-15
  1.29010312E-01 -3.51037608E-09  7.82702038E-10  2.57239974E-17  6.37420505E-02
 -1.22396292E-02  1.57302597E-02 -4.29702705E-03  6.08887471E-13 -3.19819401E-10
  1.06924206E-02 -5.05036809E-03  3.06075976E-13 -4.63309122E-10  1.58199036E-03
 -1.90387177E-03  1.13165205E-03  1.52096891E-02  1.47673452E-13  3.13696826E-10
 -2.84129765E-03  2.98345472E-03  5.81557008E-14 -8.32509413E-12  3.14286995E-04
  7.29184247E-04  4.06546569E-14 -6.66206854E-14 -6.56433319E-14  2.34088726E-02
  4.16556952E-16 -1.13431706E-13 -3.61220147E-14  6.36803266E-03  6.78441430E-17
 -6.44868579E-14 -2.00404412E-14  2.22546565E-03 -3.31996546E-10  6.28960379E-11
  7.32857190E-12 -3.52606522E-16  1.82028365E-02 -3.59174446E-10 -1.32289434E-10
 -4.57039684E-17  8.99374712E-03  2.44499741E-11  3.38975465E-11 -1.28550646E-17
  1.26898157E-03 -1.97193974E-02  4.28433079E-03  2.51692065E-02  1.35624055E-13
 -9.89436314E-10 -1.93785941E-03  4.57426057E-03  2.25480714E-14 -7.95692248E-10
  7.19453115E-04  1.24148281E-03 -1.67284156E-14 -4.56628161E-11  2.26861425E-03
 -1.87090359E-02 -5.61708744E-04 -2.97156462E-02 -5.02531852E-14 -5.44875342E-10
  5.74025298E-03 -7.64810743E-03  6.36773340E-15 -8.16060296E-11  8.69972129E-05
 -1.13652723E-03  8.97664441E-15 -3.03071745E-11 -1.75242421E-03  2.25404411E-03
 -9.30084569E-03 -2.06378869E-02 -7.98814229E-03 -5.19421542E-14  1.70800765E-09
 -1.46627701E-02  1.20938317E-04 -7.96692522E-16  1.12674771E-09 -9.85000546E-04
 -4.42932860E-04  9.00674362E-15  1.15014213E-10 -7.76268105E-04  7.77097004E-04
  1.49387463E-03  2.91785840E-15 -3.65732694E-14 -2.19931753E-14 -2.32404455E-02
 -1.53189098E-16  3.15833093E-13  1.69989319E-13 -4.48326953E-03  1.34792189E-16
  1.58307837E-13  3.82367862E-14 -3.44469516E-03  5.60695419E-17  1.69973451E-14
 -5.52210393E-15 -4.99237441E-15  6.17822099E-03  5.43114692E-10 -1.05655055E-09
  4.58104823E-09 -1.48828882E-16  2.05800168E-02 -2.06504640E-09  1.21134614E-09
  1.95723137E-17  1.01682761E-02 -5.85638663E-11  1.96630074E-10  7.00853499E-18
  1.43470288E-03  1.99314366E-10 -3.49611297E-10  1.02979276E-10  3.15589983E-17
  1.62206640E-03 -3.55380383E-19 -3.64277766E-17 -1.74462726E-17  3.87277571E-09
 -6.43776935E-15 -2.76214937E-17 -1.58372664E-18  1.38436088E-09 -3.18080480E-15
 -1.34117123E-18 -6.93053292E-19  1.45959406E-10 -4.48798774E-16 -1.50665068E-18
  1.35548309E-18  2.50998262E-18 -7.36658865E-11 -5.07409177E-16  3.69644342E-17
  1.18602356E-02 -1.38589668E-02 -5.13016050E-02 -7.35925219E-15 -3.23727199E-09
  3.52077523E-02  1.26889908E-02  2.74397787E-13  5.15519878E-10 -5.03513386E-03
 -3.94435826E-03  9.88964371E-14 -5.19002766E-10 -1.19630397E-02  5.82569402E-03
  3.76856903E-03  1.39193422E-14 -1.41377233E-09  7.05327076E-17  2.07754343E+00
 -2.38511685E-02  2.80649225E-02  1.22579922E-01  2.06171793E-13  8.53429778E-09
 -8.27110424E-02 -2.80775977E-02 -5.26588120E-13 -6.68237782E-10  1.99968456E-02
  1.40833956E-02 -2.21725101E-13  1.58094505E-09  2.43457629E-02 -1.41998332E-02
 -8.94696550E-03 -1.73975383E-14  3.18721564E-09 -8.10508381E-18 -1.85647281E-01
  5.22653739E-01  1.02849892E-01 -2.33022039E-01 -4.03034484E-01 -2.59406109E-14
 -4.60546326E-08 -1.85031361E-01 -1.19880013E-01  2.49494915E-13 -2.02866015E-08
  1.94888149E-03 -1.06441914E-02  1.39449107E-14 -2.49598694E-09 -1.93679309E-02
  2.47072425E-02  1.85005306E-02  5.37950415E-14 -6.19283528E-09  3.93614225E-17
 -4.23007157E-02  8.20694180E-02  6.27062156E-01 -7.44092892E-14 -2.90110523E-13
  3.72520677E-13  8.24290980E-02 -3.78337934E-15  5.64893182E-12  3.20405217E-12
  7.06531778E-02 -4.27489975E-16  2.59135821E-12  6.44969648E-13 -2.45599149E-02
  2.48487968E-16  3.74563449E-13 -1.51139981E-13 -1.32860138E-13  6.02118338E-02
  8.28689550E-17  2.38244556E-09  6.92743065E-14  2.33247999E-13  1.08978706E-13
  8.53186710E-01  1.33775535E-08 -3.03987644E-08 -3.39870048E-08  9.57932331E-17
  3.71058583E-01 -2.80917235E-08 -8.14323920E-09  1.27159418E-15  1.83334452E-01
 -1.10220861E-09 -8.51025012E-10  2.81418145E-16  2.58677544E-02 -3.82385514E-09
  1.78823343E-09  4.85880490E-09  4.03870926E-16  2.92459266E-02 -9.14860912E-15
 -3.45101113E-09  8.67354816E-09 -2.54158829E-09  1.74529797E-15  5.27305307E-01
  1.52398384E-02 -6.82031362E-02 -2.41111575E-02 -9.54628648E-13 -2.64517175E-09
 -1.64097978E-01 -7.36255915E-02 -9.80829131E-13 -5.37258692E-09  2.11191111E-02
  1.06123608E-02 -1.89363838E-13  1.11168750E-09  1.79809584E-02 -5.45949872E-03
 -1.78801514E-03 -1.50113468E-13  1.47737661E-09  6.60446478E-18 -2.31756275E-01
  5.74590933E-01  3.28399630E-01 -2.69966212E-12  1.72233417E-08  7.24496711E-01
  3.83495079E-02 -8.52264115E-02 -1.48276246E-01  7.63454943E-13 -2.06763290E-08
 -7.23101219E-02 -4.72151084E-02  4.26613142E-13 -9.51799544E-09  1.74613515E-03
 -3.42040182E-03 -3.23301556E-14 -1.12454554E-09 -6.26969676E-03  8.77686474E-03
  6.51125519E-03  1.30070364E-13 -2.50174363E-09  1.43910975E-17 -2.52540451E-02
  5.50131580E-02  2.41370593E-01  2.14547190E-12 -5.75118400E-09  1.50692418E-01
  9.39934188E-02 -6.99936170E-14 -1.25549124E-13  3.46424086E-13  1.52664378E-02
 -2.49896478E-15  3.44947668E-12  1.96257338E-12  3.23253939E-02 -1.98676744E-16
  1.59327846E-12  4.01864011E-13 -1.74723656E-02  1.83853885E-16  2.36445594E-13
 -1.00880125E-13 -8.60100499E-14  4.00104323E-02  6.19046311E-17  1.18662783E-09
 -8.64185648E-15  2.47535908E-13 -4.76491631E-14  5.32872592E-01  1.04504850E-15
 -1.55292421E-12  1.25431655E-12  3.35811174E-01  6.99513731E-09 -1.54705133E-08
 -1.27064608E-08  4.60892707E-16  2.17733098E-01 -1.51775333E-08 -2.76229916E-09
  8.37867859E-16  1.07578641E-01 -6.67254566E-10 -2.67936654E-10  2.15945349E-16
  1.51789139E-02 -1.84292664E-09  5.75264239E-10  2.59539371E-09  1.49879746E-16
  1.71611882E-02 -5.36830327E-15 -2.14262234E-09  5.84686037E-09 -1.04584926E-08
  2.41604389E-16  3.09416958E-01  7.44778395E-09 -6.74587166E-09  8.47542184E-17
  1.81562470E-01  3.62508856E-02 -4.91607255E-02 -7.29321937E-02 -1.53219165E-12
 -5.75960023E-09 -3.88970755E-02 -2.01104481E-02 -7.30857815E-13 -2.26122793E-09
 -3.47473671E-04 -2.12615015E-03  1.12141223E-13 -2.91017807E-10 -3.99714827E-03
  4.43659789E-03  3.72832777E-03 -3.23427748E-13 -9.15275613E-10  7.43739074E-18
 -1.44317614E-02  6.48848810E-03  1.15393455E-01 -5.63171313E-12  3.74605655E-09
  5.17348800E-02  4.39960005E-02 -3.45952125E-12  5.44747394E-10  2.16628152E-02
 -8.25211874E-03  2.81268784E-03 -2.31131015E-02  4.75938579E-13 -2.89332076E-09
  3.66238055E-03 -8.30821565E-03  2.50012832E-13 -1.45454493E-09  8.70920028E-04
 -5.40700101E-04 -3.47398579E-14 -1.59717625E-10 -8.00878090E-04  1.47301677E-03
  1.90452575E-04  1.04850249E-13 -4.25903874E-10  6.50620488E-19 -2.79904493E-03
  6.12461083E-03  2.47981820E-02  1.75027459E-12 -2.01788620E-09  1.56661022E-02
  9.75311660E-03  1.06360436E-12 -1.58394492E-09  4.19231142E-03  1.57493397E-03
 -6.31322475E-14  5.87817035E-14  1.01260939E-13 -2.68072309E-02 -1.01766613E-15
  8.16616006E-13  4.14192234E-13 -1.96870224E-03 -1.32028931E-16  3.79715527E-13
  9.79845168E-14 -6.12460829E-03  4.98591289E-17  6.01367966E-14 -2.61780842E-14
 -2.57661875E-14  1.19301690E-02  1.46290394E-18  3.91027615E-11 -8.27213091E-14
  2.28242724E-13 -1.95766492E-14  1.31850358E-01 -1.83716062E-16 -1.54554704E-13
  2.76248159E-13  8.56212423E-02 -2.72120146E-16 -7.93328330E-13  2.45343656E-13
  2.39485937E-02  5.22795102E-10 -1.91837707E-09 -1.63815102E-10  4.62568184E-17
  2.46762339E-02 -1.91824889E-09  1.25881056E-10  1.35895795E-16  1.21921552E-02
 -1.15010067E-10  3.06539512E-12 -4.68574271E-18  1.72026409E-03 -1.52841309E-10
 -1.14139685E-11  2.87404859E-10  8.17101826E-17  1.94492018E-03 -6.08403170E-16
 -1.46816318E-10  4.76566576E-10 -2.50631312E-09  8.62950074E-16  3.50669940E-02
  1.56208844E-10 -1.27811435E-09  5.38647927E-16  2.05769266E-02 -1.68873759E-10
 -2.60282127E-10  1.06120498E-16  2.33203431E-03 -7.89985458E-03  1.69322670E-02
  1.69975700E-02 -1.11983779E-13  3.88794347E-09  1.45115547E-02  4.82982330E-03
 -6.01272031E-14  1.77105778E-09  7.93138112E-05  3.96169740E-04  4.51130829E-16
  2.32954311E-10  8.30707452E-04 -1.00022366E-03 -1.14501750E-03 -1.27487393E-14
  3.84086839E-10 -2.93212085E-18 -1.37847057E-02 -6.37372996E-03 -3.26196895E-02
 -2.34604332E-13  2.15378945E-09 -1.92146750E-02 -1.26131462E-02 -1.33476098E-13
  1.69960193E-09 -6.00455486E-03 -1.06822979E-03 -2.55929248E-14  2.49113123E-10
  1.94101641E-03  2.87417634E-03 -4.55688440E-03 -5.80282818E-03  9.37267822E-14
  3.15473505E-12 -1.94128724E-03 -4.15995112E-04  5.52643668E-14  1.30038125E-10
 -4.55079738E-04 -3.69203318E-04  2.85523129E-15 -1.18505868E-11 -6.27647698E-04
  4.69898063E-04  4.32596541E-04  1.07609425E-14 -6.03443715E-11  1.62815111E-19
 -1.29721258E-02 -8.95178267E-03  5.61869990E-03  2.09117901E-13  8.19043377E-10
 -6.89956893E-03  1.71597669E-03  1.21094332E-13  3.70871661E-10  1.31202641E-03
  9.88666175E-05  2.10869192E-14  3.39216832E-11 -1.47682505E-04  3.69395399E-04
  2.61984834E-03 -3.88317576E-03 -4.28187510E-03  8.22135807E-14 -2.81828466E-09
 -2.64706558E-03 -7.57906434E-04  4.31823931E-14 -1.32555229E-09 -2.05602867E-04
 -1.99578493E-04  3.12575810E-17 -1.96977286E-10 -3.31418762E-04  2.95389820E-04
  3.04901819E-04  9.88433965E-15 -2.53270100E-10  6.19066891E-21 -1.58555575E-02
 -2.73050590E-03  6.30272571E-03  1.91424989E-13 -3.26812205E-09 -1.72070971E-04
  2.26163554E-03  1.12314877E-13 -2.01504575E-09  1.33430884E-03  1.69814953E-04
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