Ethanol GIAO actual optimized geometry                                  
SP        RB3LYP                                                      6-31G(d)            
Number of atoms                            I                9
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               26
Number of alpha electrons                  I               13
Number of beta electrons                   I               13
Number of basis functions                  I               57
Atomic numbers                             I   N=           9
           6           6           8           1           1           1
           1           1           1
Nuclear charges                            R   N=           9
  6.00000000E+00  6.00000000E+00  8.00000000E+00  1.00000000E+00  1.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00
Current cartesian coordinates              R   N=          27
  2.21398832E+00 -7.61655418E-01 -1.13382637E-11 -1.27113042E-02  1.05242001E+00
 -1.13382637E-11 -2.26970610E+00 -4.19057327E-01 -1.88982163E-12 -3.69075247E+00
  7.35645066E-01  2.64561706E-11  7.49505567E-02  2.28517403E+00  1.67754059E+00
  7.49505567E-02  2.28517403E+00 -1.67754059E+00  4.00430479E+00  2.78816179E-01
  1.88982163E-12  2.15489261E+00 -1.97398922E+00  1.67610541E+00  2.15489261E+00
 -1.97398922E+00 -1.67610541E+00
SCF Energy                                 R     -1.550337987107332E+02
Total Energy                               R     -1.550337987107332E+02
Shell types                                I   N=          24
           0          -1          -1           2           0          -1
          -1           2           0          -1          -1           2
           0           0           0           0           0           0
           0           0           0           0           0           0
Number of primitives per shell             I   N=          24
           6           3           1           1           6           3
           1           1           6           3           1           1
           3           1           3           1           3           1
           3           1           3           1           3           1
Shell to atom map                          I   N=          24
           1           1           1           1           2           2
           2           2           3           3           3           3
           4           4           5           5           6           6
           7           7           8           8           9           9
Primitive exponents                        R   N=          57
  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
  8.00000000E-01  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  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  8.00000000E-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  1.87311370E+01  2.82539436E+00  6.40121692E-01  1.61277759E-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  1.87311370E+01  2.82539436E+00
  6.40121692E-01  1.61277759E-01
Contraction coefficients                   R   N=          57
  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  1.83473713E-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  1.83107443E-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  3.34946043E-02  2.34726953E-01
  8.13757326E-01  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
  3.34946043E-02  2.34726953E-01  8.13757326E-01  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=          57
  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
  0.00000000E+00  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  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  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  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
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00
Total SCF Density                          R   N=        1653
  2.05070012E+00 -5.36801674E-02  3.01757338E-01 -4.79283658E-04 -3.68908554E-03
  3.93791156E-01  2.36071949E-03 -2.68206330E-03  1.02150872E-02  3.93498148E-01
  2.84391944E-13 -1.11265040E-12 -4.23721287E-13  8.02072830E-13  4.06377494E-01
 -1.78723417E-01  2.79694272E-01 -1.57115091E-02 -4.96028530E-04  2.89005141E-12
  2.91462498E-01 -3.11253654E-03  7.22010336E-03  1.66681294E-01  3.89448383E-03
  1.08725364E-12  2.69685130E-03  7.19413066E-02 -1.04813585E-03  8.72404780E-04
 -2.92996760E-04  1.81983174E-01  1.95122953E-13  1.12362085E-02  2.31483301E-04
  8.79722727E-02 -2.16414226E-13  6.38758934E-14 -3.98080490E-13 -5.96825222E-13
  1.99399538E-01  2.79004034E-12  1.92565759E-13 -8.68803471E-14  1.04853592E-01
 -1.73169648E-02 -2.76676357E-03  7.81904571E-03  1.72246587E-02  1.16425099E-14
 -1.52724883E-03  3.49554781E-03  7.97144298E-03  2.09689676E-15  1.24295261E-03
 -1.77443322E-02 -1.95277191E-03 -6.44307530E-04 -1.72675692E-03 -3.93148164E-14
 -1.31801587E-03 -3.59260180E-04 -1.15770079E-03 -4.24157805E-14  9.11273666E-06
  3.02824259E-04 -1.89729437E-02  6.28598435E-04 -2.25211440E-03 -1.98672847E-02
  2.05839179E-14  1.82849111E-03 -9.81483137E-04 -9.12334365E-03  6.35114351E-14
 -7.82898018E-04  2.66473244E-04  1.19505937E-03 -1.52252897E-03  3.14070409E-03
  1.96673987E-02  1.25527734E-04  1.26830773E-14  2.49538334E-03  8.23312492E-03
 -2.50619320E-05 -1.08759197E-14  3.44147027E-04 -1.31525187E-04 -7.24058974E-05
  1.13818996E-03 -2.90908863E-14  6.27187502E-14 -2.15219799E-14  9.01505377E-15
 -5.77750603E-04  5.69564296E-14 -3.26317252E-14 -1.71643663E-14 -3.09125640E-04
 -9.16567524E-16  2.63568642E-16  1.60132092E-15 -6.43594797E-16  1.42158935E-04
 -9.36289589E-15  7.54427313E-14 -2.45287079E-14 -1.49124752E-13 -2.38164583E-02
 -1.51483691E-13 -8.59920266E-14 -2.96308262E-14 -1.11631822E-02 -6.63626452E-15
  2.96860097E-15  2.69708821E-15 -3.01513363E-15 -1.48695308E-04  1.66583740E-03
  1.13754758E-02 -2.13855436E-02  5.45253762E-02 -4.02455622E-02 -6.73438022E-14
 -3.48748193E-03  1.32251416E-02 -1.16845148E-02 -2.19622299E-14 -2.43949596E-03
 -1.75032758E-03  1.87491543E-03  5.37234393E-03 -1.54920558E-17  1.26242810E-14
  2.04946483E+00 -2.18559598E-02  3.69911516E-02 -1.18869862E-01  8.92466970E-02
  1.61325633E-13  2.47648233E-02 -3.83928945E-02  3.47099122E-02  6.30239827E-13
  4.00816970E-03  2.55526877E-03 -4.65894245E-03 -1.07295988E-02 -1.85134799E-15
 -2.31886855E-14 -5.83545589E-02  3.20651953E-01 -4.82219752E-02  9.75410504E-02
 -1.76056130E-01  1.66197006E-01  6.86722385E-14  7.32480608E-02 -8.14498480E-02
  6.80554209E-02 -1.38335629E-12 -1.27542505E-03  1.57479699E-03 -6.13202083E-03
 -7.19795126E-03  1.04179307E-13 -3.31421814E-14 -1.25707707E-02  2.79501631E-02
  3.36958544E-01  4.65647608E-02 -9.56335734E-02  1.75917721E-01 -1.24240718E-01
 -8.71435989E-14 -1.22160791E-01  6.95775133E-02 -7.51924024E-02 -8.60961566E-13
 -5.72222095E-03  5.93474636E-03  5.80311540E-03  4.29175121E-03  3.20908119E-14
 -5.03357760E-15 -1.03087867E-02  1.03252854E-02 -4.63460777E-02  3.90234092E-01
 -9.62752177E-14  1.46668142E-13  1.21758884E-14  4.49685727E-14  7.74593291E-03
  1.63768082E-13  7.06178365E-13  1.17921997E-12  1.25736342E-02 -5.76080800E-14
  6.20744655E-15 -6.66371408E-14  3.21580845E-14 -7.71454331E-03  1.00116424E-02
  2.44755202E-13 -1.25521888E-12 -4.78184462E-13 -1.40604627E-12  4.27786531E-01
  1.37754630E-03  1.07927692E-02 -1.09245029E-01  6.03124793E-02 -4.12190572E-15
 -3.46817263E-03 -3.61165827E-02  2.04312908E-02 -1.73364807E-12  1.85655994E-03
  2.64727939E-03 -3.19306371E-03 -9.79659311E-03 -1.28180875E-13  1.33972128E-14
 -1.60553253E-01  2.57125953E-01  3.67492178E-02  4.01339389E-02  3.95251392E-12
  2.26245978E-01 -8.87857767E-03  2.59785699E-02 -6.91456846E-02  8.46386055E-02
 -5.03811067E-13  7.83869905E-03 -3.36215516E-02  3.22110772E-02 -4.30899999E-13
  6.32342360E-04  5.51092777E-04 -3.54709744E-03 -2.80748663E-03  8.53851821E-14
  2.46107503E-15 -8.13868849E-03  1.29831056E-02  1.41398738E-01 -2.44825686E-02
 -2.04528300E-12  1.27732087E-02  6.69865153E-02  1.24496133E-02 -3.20458087E-02
  7.36160591E-02 -4.99224311E-02 -7.96062882E-13 -3.83787967E-02  3.07961191E-02
 -2.85274822E-02  1.85885956E-13 -1.65879181E-03  2.32185281E-03  2.25166100E-03
  1.52971761E-03  1.23469415E-14  8.43672120E-14 -1.35983117E-02  2.68881443E-02
 -3.99763951E-02  1.50089414E-01 -1.87830463E-13  3.00453697E-02 -1.94127938E-02
  6.23960024E-02  4.39982397E-13 -7.79229661E-13 -5.86907365E-13 -1.48130621E-12
 -6.88114035E-03 -2.23599752E-12  1.08943046E-13 -7.94422294E-13 -7.77835182E-03
 -2.46052915E-13  1.07612739E-13  6.84570547E-14 -1.35646835E-14 -2.93620582E-03
  3.86337242E-03  5.62430315E-13 -2.39220497E-12  3.79455747E-12  4.10198357E-12
  1.55243582E-01  3.05148006E-12  2.80550611E-13  3.70107531E-13  6.49984925E-02
 -3.65381933E-03  5.90748506E-03  5.72600282E-03  8.79285181E-03 -5.33804064E-15
  1.06981050E-02  2.75372619E-03  6.30182875E-03  4.25630506E-14  7.44880933E-04
 -4.49165548E-04 -4.58343302E-04  5.46020005E-04 -1.05416553E-14  3.03745690E-15
 -1.42554056E-02 -7.15865656E-03 -8.47341863E-03 -1.98841406E-02  3.89961036E-13
 -9.22820330E-03 -3.78197433E-03 -6.32466568E-03 -2.60177872E-13  2.61364986E-03
 -9.16761200E-04  6.78024812E-04 -1.80853489E-03 -9.39436525E-03  2.60195550E-14
 -2.44342811E-03 -9.49226651E-04 -5.47318022E-03 -4.43002754E-14 -4.27753166E-04
  7.84814390E-05  4.77315403E-04 -2.70662821E-05 -1.51376320E-15  3.22429034E-15
 -1.66878118E-02 -3.16133390E-03  2.56147244E-04  2.87702769E-03  1.01926792E-13
 -9.39468270E-04  9.96614865E-04  3.75242329E-04  2.24738986E-13 -6.00520672E-04
  8.20013450E-04  2.29687738E-03 -5.01662793E-03  4.06123929E-03 -6.13342105E-03
 -3.74569295E-14 -6.89503002E-03  1.34435972E-03 -3.97384898E-03 -1.34395585E-14
 -4.77785218E-04  3.66569000E-04  3.32288004E-04 -1.48413053E-05  4.14401982E-15
  6.25728562E-15 -1.78712690E-02 -5.88249842E-04  3.46978208E-03  2.04446931E-02
 -3.28210581E-14  3.10381162E-03  1.02708508E-03  7.22208108E-03  2.59577133E-13
 -1.25170308E-03  3.93247249E-04  1.38460130E-03  5.80433252E-03 -1.09864043E-02
  1.23810319E-02 -3.59168637E-03  3.15157240E-14 -1.15392895E-02  5.38405898E-03
 -1.96649098E-03 -4.90479176E-14  5.93701933E-04 -1.61453053E-04 -3.41298879E-05
  4.96059720E-04 -1.64488690E-14  2.25126186E-15  3.41031551E-05  2.36699383E-04
 -2.19162520E-02 -6.15156714E-04  3.45074053E-13 -1.88733059E-03 -6.88470388E-03
  1.10253440E-03 -4.38780539E-14  5.83744114E-04  1.57206238E-04 -4.84155523E-04
  2.16382200E-03  1.34414263E-15 -2.23571894E-14 -3.56158071E-14  1.30188932E-14
  8.73560861E-03  2.04424490E-13 -1.22276542E-13  3.77425878E-14  6.85957033E-03
  1.09008103E-14 -5.23710194E-15  1.79590709E-15 -4.35025815E-15 -3.72973409E-06
 -3.43222394E-04  1.65211390E-14  1.35436600E-13 -1.20515326E-13 -1.21278784E-13
  2.40253754E-03 -7.02593236E-13  1.87683188E-13  2.13621220E-13 -2.14257521E-03
 -1.19226624E-14 -8.56471917E-15  1.65489274E-14 -2.32758227E-14  1.13425851E-03
 -2.43993350E-14  4.86381985E-14 -6.96251599E-14  4.16768820E-14 -9.58333970E-03
  5.41568711E-14 -1.38798972E-13  1.16394568E-13 -2.00034113E-03  3.63014409E-15
 -1.28044971E-15 -5.46674121E-15 -4.26925616E-15 -4.41011678E-04  1.33196075E-03
  2.69281760E-14 -5.49616913E-15  3.04248462E-14 -1.64778336E-13  2.73537665E-02
 -3.71461801E-13  1.27310440E-13  1.93438746E-13  7.79353223E-03  6.83720316E-15
 -8.35909217E-16  1.81454963E-14 -1.11367587E-14  7.28407253E-04  2.66748891E-03
 -4.50540409E-03  9.66909978E-03 -1.84138547E-02 -4.13275803E-04  6.77777218E-15
  2.04663970E-02 -2.38248004E-03  4.71213473E-03  3.51433697E-13 -1.98486522E-03
  2.07411349E-04  3.66001927E-04 -9.94650474E-04 -9.66460968E-15 -1.94320636E-14
  3.84178590E-03 -3.24357888E-03  3.01583802E-02  1.76415861E-02  6.61795019E-14
  2.32758055E-02 -7.20390265E-03  1.80576662E-03  3.40269233E-15 -3.90972855E-03
 -1.45713369E-03  2.77771519E-03 -7.45597595E-03 -8.63697964E-14 -7.05629720E-14
  2.07511735E+00  9.33281025E-03 -2.01267124E-02  3.84037555E-02 -1.16507913E-03
  1.14569722E-13 -3.80104000E-02  6.25152434E-03 -8.18044194E-03 -6.54602861E-13
  4.08984731E-03 -6.36260507E-04 -6.63459926E-04  2.14302990E-03 -4.54817362E-14
  2.14133406E-14 -8.53743451E-03  6.31968135E-03 -7.63160940E-02 -4.98967473E-02
  5.83591442E-14 -6.17677021E-02  1.27916276E-02 -3.52123703E-03 -9.19092732E-13
  1.08377960E-02  3.26004881E-03 -6.67428274E-03  1.73024318E-02  8.42552148E-14
  9.27432107E-15 -1.76126355E-01  5.02609597E-01  1.32867909E-02 -2.80040893E-02
  5.30761623E-02 -1.22567577E-02 -2.58500349E-13 -5.03234869E-02  3.88896676E-02
 -1.00021991E-02  6.77507543E-13  8.98013912E-03 -3.69088951E-03 -2.02451247E-03
  1.98519767E-03 -1.24464583E-13  1.87204458E-14 -5.63788212E-02  1.14447189E-01
 -2.42937256E-01 -1.52276677E-01  1.02875282E-12  8.91427789E-02 -8.51326684E-02
 -4.29416344E-02 -4.88564712E-12  4.66750141E-03  3.43589851E-03 -1.21929834E-02
  2.33943430E-02  4.93023863E-14 -2.94181129E-14  1.07630332E-03  4.82844417E-04
  5.27653936E-01 -1.12758395E-02  1.90449611E-02 -1.85499821E-02  1.71510379E-02
  1.06242200E-13  1.33623303E-01  6.25426429E-03  5.21786712E-02  3.18553585E-12
  2.87179303E-03 -2.37137776E-03 -8.18589292E-04 -2.83878816E-03 -5.99787388E-14
  2.06050805E-15 -3.81909111E-02  8.46336066E-02 -1.77439633E-01 -1.15925902E-01
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  5.06029021E-02 -3.33810931E-02  7.53264251E-14  8.60815018E-02  3.45985110E-02
 -1.83988939E-02  4.52968507E-13 -4.38832408E-03 -3.33901226E-03 -1.13369060E-03
  3.84440412E-03  4.57571604E-16  1.80794704E-14 -3.41006702E-02 -3.66973103E-02
 -3.93306289E-03  2.69529548E-03 -3.93306289E-03  2.69529548E-03  1.67335597E-01
  1.48814543E-01 -5.36845486E-02  1.03291537E-01 -1.19646108E-02 -1.51950793E-01
  2.16278159E-01  9.71464008E-02 -2.03355847E-03 -6.96882883E-02  1.04923969E-01
 -7.52656742E-03  4.71208151E-04  8.22044508E-03  5.99047251E-04  1.04881148E-04
 -1.32865183E-02  5.87597413E-03 -1.74342070E-02 -2.32386194E-02  1.87167145E-02
 -1.95358361E-02 -1.53671118E-02 -2.11423075E-02  9.53428046E-03 -1.14659805E-02
 -1.84522339E-03  3.83815152E-03  1.00301367E-03 -3.03018888E-03  4.26171713E-03
 -6.84677619E-03  4.71840075E-03 -9.29532782E-03 -1.38817842E-02 -5.94954331E-04
 -2.57235413E-03 -2.39827369E-02 -1.05976086E-02 -4.51348103E-03 -6.33645564E-04
 -1.47620860E-04  1.29623752E-03  7.98055993E-04 -1.16416893E-03  1.79899474E-04
 -1.25828443E-03  4.83556077E-03  5.32646925E-03 -1.75439625E-02 -2.09361718E-02
  2.80268341E-02  4.67241891E-02 -2.20210825E-02 -4.26342316E-02  2.10749066E-01
 -7.77870051E-03  2.52603692E-02 -6.06579859E-03 -1.28975554E-01  1.80432839E-01
  1.84457968E-02 -2.26654444E-03 -6.15182898E-02  8.13854911E-02 -6.15009975E-03
  8.21606249E-04  6.62808578E-03 -9.26960238E-05  6.15489205E-04 -1.21894880E-02
  8.07258749E-03 -1.93879026E-02 -3.41845543E-02  4.83611761E-02 -5.14458397E-02
 -1.19111577E-02 -1.93427680E-02  1.89545762E-02 -1.63075905E-02 -3.99875289E-03
  3.60880650E-03  2.64438251E-03 -2.94586928E-04  1.36410795E-03 -9.67274173E-03
 -1.26686756E-03  2.32182668E-03 -1.02033833E-02 -2.58231768E-02  5.78453585E-02
  3.11698365E-03 -7.83206194E-03 -2.19343882E-02  4.70496384E-02 -9.24595679E-04
 -6.13934976E-04  5.78005416E-04 -3.56498476E-04 -6.98582816E-04  1.11360261E-03
 -4.63713223E-03 -3.50471672E-03 -2.73888809E-02 -3.50827463E-02  5.83508251E-02
  7.91487416E-02 -3.85881425E-02 -3.81627633E-02  1.58286554E-01  1.38349534E-01
 -5.36845486E-02  1.03291537E-01 -1.19646108E-02 -1.51950793E-01 -2.16278159E-01
  9.71464008E-02 -2.03355847E-03 -6.96882883E-02 -1.04923969E-01 -7.52656742E-03
  4.71208151E-04  8.22044508E-03  5.99047251E-04 -1.04881148E-04  1.32865183E-02
  5.87597413E-03 -1.74342070E-02 -2.32386194E-02  1.87167145E-02  1.95358361E-02
 -1.53671118E-02 -2.11423075E-02  9.53428046E-03  1.14659805E-02 -1.84522339E-03
  3.83815152E-03  1.00301367E-03 -3.03018888E-03 -4.26171713E-03  6.84677619E-03
  4.71840075E-03 -9.29532782E-03 -1.38817842E-02 -5.94954330E-04  2.57235413E-03
 -2.39827369E-02 -1.05976086E-02 -4.51348103E-03  6.33645564E-04 -1.47620860E-04
  1.29623752E-03  7.98055993E-04 -1.16416893E-03 -1.79899474E-04  1.25828443E-03
  4.83556077E-03  5.32646925E-03  2.80268341E-02  4.67241891E-02 -1.75439625E-02
 -2.09361718E-02 -2.20210825E-02 -4.26342316E-02 -2.22282671E-02 -4.10996257E-02
  2.10749066E-01 -7.77870051E-03  2.52603692E-02 -6.06579859E-03 -1.28975554E-01
 -1.80432839E-01  1.84457968E-02 -2.26654444E-03 -6.15182898E-02 -8.13854911E-02
 -6.15009975E-03  8.21606249E-04  6.62808578E-03 -9.26960238E-05 -6.15489205E-04
  1.21894880E-02  8.07258749E-03 -1.93879026E-02 -3.41845543E-02  4.83611761E-02
  5.14458397E-02 -1.19111577E-02 -1.93427680E-02  1.89545763E-02  1.63075905E-02
 -3.99875289E-03  3.60880650E-03  2.64438251E-03 -2.94586928E-04 -1.36410795E-03
  9.67274173E-03 -1.26686756E-03  2.32182668E-03 -1.02033833E-02 -2.58231768E-02
 -5.78453585E-02  3.11698365E-03 -7.83206194E-03 -2.19343882E-02 -4.70496384E-02
 -9.24595679E-04 -6.13934976E-04  5.78005415E-04 -3.56498476E-04  6.98582816E-04
 -1.11360261E-03 -4.63713223E-03 -3.50471672E-03  5.83508251E-02  7.91487416E-02
 -2.73888809E-02 -3.50827463E-02 -3.85881425E-02 -3.81627633E-02 -4.10996257E-02
 -4.65805886E-02  1.58286554E-01  1.38349534E-01
Nuclear spins                              I   N=           9
           0           0           0           1           1           1
           1           1           1
Nuclear GFac                               R   N=           9
  0.00000000E+00  0.00000000E+00  0.00000000E+00  2.79284600E+00  2.79284600E+00
  2.79284600E+00  2.79284600E+00  2.79284600E+00  2.79284600E+00
Integer atomic weights                     I   N=           9
          12          12          16           1           1           1
           1           1           1
