C3H5 optimisation HF/3-21G FOpt UHF 3-21G Number of atoms I 8 Info1-9 I N= 9 30 29 0 0 0 110 2 1 2 Charge I 0 Multiplicity I 2 Number of electrons I 23 Number of alpha electrons I 12 Number of beta electrons I 11 Number of basis functions I 37 Number of independent functions I 37 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 8 6 1 1 6 1 6 1 1 Nuclear charges R N= 8 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 24 -2.32007333E+00 3.75314917E-01 2.43214606E-04 -2.43611609E+00 2.40147866E+00 -9.22905650E-04 -4.06186948E+00 -6.60009740E-01 1.34425181E-04 -1.64985738E-05 -8.50577072E-01 -4.65058067E-06 -3.50110444E-05 -2.88312368E+00 -4.57682449E-04 2.32008524E+00 3.75303601E-01 -3.62228498E-04 2.43618790E+00 2.40146503E+00 8.30321290E-04 4.06186019E+00 -6.60058938E-01 1.15782846E-03 Force Field I 0 Int Atom Types I N= 8 0 0 0 0 0 0 0 0 MM charges R N= 8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 8 12 1 1 12 1 12 1 1 Real atomic weights R N= 8 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 8 0 0 0 0 0 0 0 0 Atom residue num I N= 8 0 0 0 0 0 0 0 0 Nuclear spins I N= 8 0 1 1 0 1 0 1 1 Nuclear ZEff R N= 8 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 8 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 8 -1 -1 -1 -1 -1 -1 -1 -1 Number of contracted shells I 19 Number of primitive shells I 33 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 1 Largest degree of contraction I 3 Shell types I N= 19 0 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 Number of primitives per shell I N= 19 3 2 1 2 1 2 1 3 2 1 2 1 3 2 1 2 1 2 1 Shell to atom map I N= 19 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 Primitive exponents R N= 33 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 Contraction coefficients R N= 33 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 P(S=P) Contraction coefficients R N= 33 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-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 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Coordinates of each shell R N= 57 -2.32007333E+00 3.75314917E-01 2.43214606E-04 -2.32007333E+00 3.75314917E-01 2.43214606E-04 -2.32007333E+00 3.75314917E-01 2.43214606E-04 -2.43611609E+00 2.40147866E+00 -9.22905650E-04 -2.43611609E+00 2.40147866E+00 -9.22905650E-04 -4.06186948E+00 -6.60009740E-01 1.34425181E-04 -4.06186948E+00 -6.60009740E-01 1.34425181E-04 -1.64985738E-05 -8.50577072E-01 -4.65058067E-06 -1.64985738E-05 -8.50577072E-01 -4.65058067E-06 -1.64985738E-05 -8.50577072E-01 -4.65058067E-06 -3.50110444E-05 -2.88312368E+00 -4.57682449E-04 -3.50110444E-05 -2.88312368E+00 -4.57682449E-04 2.32008524E+00 3.75303601E-01 -3.62228498E-04 2.32008524E+00 3.75303601E-01 -3.62228498E-04 2.32008524E+00 3.75303601E-01 -3.62228498E-04 2.43618790E+00 2.40146503E+00 8.30321290E-04 2.43618790E+00 2.40146503E+00 8.30321290E-04 4.06186019E+00 -6.60058938E-01 1.15782846E-03 4.06186019E+00 -6.60058938E-01 1.15782846E-03 Constraint Structure R N= 24 2.37603267E+00 -4.75779518E-01 -3.08159419E-01 2.37767163E+00 -2.24184204E+00 6.76489044E-01 4.02705176E+00 5.77735120E-01 1.94588055E-01 -3.28411542E-05 1.03859800E+00 4.19927702E-01 1.77689475E-04 2.80621706E+00 -5.61925116E-01 -2.37626796E+00 -4.75373879E-01 -3.08449456E-01 -2.37612170E+00 -2.24329244E+00 6.72864007E-01 -4.02717060E+00 5.76514702E-01 1.98071046E-01 Num ILSW I 100 ILSW I N= 100 1 1 0 0 2 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 4 40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Num RLSW I 40 RLSW R N= 40 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 MxBond I 3 NBond I N= 8 3 1 1 3 1 3 1 1 IBond I N= 24 2 3 4 1 0 0 1 0 0 5 6 1 4 0 0 7 8 4 6 0 0 6 0 0 RBond R N= 24 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.002039839472963E+00 SCF Energy R -1.158230400372012E+02 Total Energy R -1.158230400372012E+02 S**2 R 9.746951285545880E-01 S**2 after annihilation R 7.589762325962705E-01 RMS Force R 2.589096553587244E-05 RMS Density R 4.992958354530839E-09 External E-field R N= 35 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 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 IOpCl I 1 IROHF I 0 Alpha Orbital Energies R N= 37 -1.11729659E+01 -1.11726982E+01 -1.11651517E+01 -1.07191803E+00 -9.44875527E-01 -7.58747378E-01 -6.56811801E-01 -6.03206257E-01 -5.40002104E-01 -5.07612186E-01 -4.60745202E-01 -3.36654488E-01 2.31515847E-01 2.81730195E-01 3.08671231E-01 3.29547213E-01 3.77798203E-01 3.91160278E-01 5.30071372E-01 5.84311400E-01 8.79327802E-01 9.02974464E-01 9.42670976E-01 1.00441321E+00 1.02662461E+00 1.08342683E+00 1.12328913E+00 1.12847312E+00 1.30905190E+00 1.34490229E+00 1.38284935E+00 1.41028922E+00 1.56107718E+00 1.60756675E+00 1.73843959E+00 1.82608668E+00 2.07167170E+00 Beta Orbital Energies R N= 37 -1.11802623E+01 -1.11533578E+01 -1.11530988E+01 -1.05741718E+00 -8.69162343E-01 -7.48739694E-01 -6.47567770E-01 -5.92701592E-01 -5.28537593E-01 -5.04129748E-01 -4.07172917E-01 1.30055816E-01 2.70898522E-01 2.88220760E-01 3.18544490E-01 3.48963690E-01 3.87967834E-01 3.92263054E-01 5.31629242E-01 5.90581202E-01 8.85580458E-01 9.07763398E-01 1.00469007E+00 1.03557737E+00 1.09277057E+00 1.10779902E+00 1.11225927E+00 1.13332915E+00 1.31475050E+00 1.35479808E+00 1.38389944E+00 1.41726459E+00 1.56665941E+00 1.61111602E+00 1.74682223E+00 1.86431923E+00 2.06951540E+00 Alpha MO coefficients R N= 1369 -6.94838944E-01 -6.90275495E-02 -6.42181102E-04 -1.81148919E-06 1.05226962E-06 4.82147964E-02 5.51846147E-03 -3.24928867E-03 -5.28497613E-06 1.13603773E-03 -8.59324641E-03 1.07261502E-03 -8.05232552E-03 -1.18843841E-04 -2.87401603E-05 -2.50208922E-03 -5.78776030E-06 2.46148293E-07 1.19968758E-04 1.79466300E-02 3.41598715E-05 9.41670244E-07 -4.95158184E-06 5.93766056E-06 7.00376627E-01 6.95682648E-02 -6.37579016E-04 1.17269720E-06 2.18396328E-06 -4.85839488E-02 5.54392568E-03 3.26225110E-03 -9.59239735E-06 -1.14578728E-03 8.66499875E-03 -1.08276219E-03 8.13017933E-03 6.99967696E-01 6.83651112E-02 -5.68890912E-04 -7.98282478E-05 -9.26310539E-07 -4.68025568E-02 -3.30816757E-03 1.65105218E-03 4.23460673E-06 -1.21994367E-03 9.07600153E-03 -1.28489254E-03 9.81291822E-03 -3.03613790E-02 -7.32407631E-03 1.00444421E-05 -1.48096835E-03 2.02193426E-08 3.05003389E-02 -7.14841182E-05 8.71725391E-03 8.30883283E-07 -1.24810539E-03 1.50830509E-03 6.94426825E-01 6.78146363E-02 5.74031605E-04 -7.98342796E-05 2.05733084E-06 -4.64174552E-02 3.26391036E-03 1.62513506E-03 -9.28889617E-06 -1.21088606E-03 9.00735113E-03 -1.27632953E-03 9.74872614E-03 2.10796075E-02 -1.22515159E-03 -1.25556184E-03 4.06283474E-04 8.69081516E-08 2.39319070E-02 1.40816716E-02 -1.85376560E-03 -2.65586438E-06 -1.61715723E-03 -1.17203313E-03 -5.62582587E-04 2.57500478E-03 9.86802274E-01 9.75485696E-02 -2.37697238E-08 9.01232256E-04 -6.42848707E-07 -7.88332810E-02 3.37788841E-07 -1.33847671E-02 2.45241917E-06 -1.79198520E-03 9.23704925E-03 2.10771744E-02 -1.22516536E-03 1.25536133E-03 4.06186484E-04 5.11814678E-08 2.39308585E-02 -1.40810606E-02 -1.85351793E-03 1.39139396E-06 -1.61710432E-03 -1.17199732E-03 -5.62585257E-04 2.57482480E-03 -1.28585224E-01 1.40219552E-01 7.16502634E-02 -2.79461623E-02 -1.84116451E-05 3.12655230E-01 9.96974662E-03 -9.81257785E-03 -1.46507137E-05 5.94103864E-02 8.32616714E-04 5.39509601E-02 -8.44950966E-03 -1.52979312E-01 1.68619420E-01 -6.04068566E-06 6.02724952E-02 -8.73859964E-06 2.75026052E-01 -3.59286801E-07 1.24973297E-02 -1.14085401E-05 7.06488879E-02 6.62420191E-03 -1.28579425E-01 1.40212875E-01 -7.16460216E-02 -2.79429623E-02 3.02130237E-05 3.12642163E-01 -9.96864504E-03 -9.81190140E-03 3.80134476E-05 5.94077576E-02 8.32827618E-04 5.39486769E-02 -8.44957772E-03 1.56134816E-01 -1.61472694E-01 1.28189293E-04 1.99251338E-02 2.12242864E-05 -4.68598246E-01 -8.52530046E-03 1.57034240E-02 2.79347250E-05 -8.67491656E-02 -1.29052817E-02 -9.85315722E-02 -1.95691348E-02 -2.88751207E-07 -8.68530895E-09 1.81596809E-01 -9.79209686E-07 -8.89678328E-06 2.47759762E-06 1.35162036E-02 8.70229446E-07 -7.82210434E-06 1.54408943E-07 3.64298002E-07 -1.56141101E-01 1.61479050E-01 1.30301530E-04 -1.99234237E-02 4.96778603E-05 4.68617311E-01 -8.52309460E-03 -1.57034021E-02 5.53415092E-05 8.67540045E-02 1.29066524E-02 9.85354997E-02 1.95688833E-02 7.21064708E-02 -6.93009885E-02 1.24626389E-01 -1.20774285E-01 1.93130836E-05 -2.80126222E-01 5.19544836E-02 -6.88297513E-02 1.98375228E-05 -1.19191081E-01 -6.13127039E-02 -7.75793485E-02 -3.90332138E-02 -1.31743841E-01 1.36346142E-01 -1.99502780E-07 -1.13664954E-01 -3.42392870E-05 4.20846838E-01 -1.55645012E-06 -5.40372348E-02 -2.18643204E-05 1.74103431E-01 9.74165008E-02 7.21032094E-02 -6.92981624E-02 -1.24624809E-01 -1.20770379E-01 -6.60966409E-05 -2.80112185E-01 -5.19562280E-02 -6.88289826E-02 -5.23927950E-05 -1.19187949E-01 -6.13111004E-02 -7.75750282E-02 -3.90304258E-02 1.60699004E-02 -9.66066376E-03 2.24957129E-01 1.15856747E-01 -2.51081048E-05 -8.70435350E-02 1.40758534E-01 9.58193336E-02 -1.58414749E-05 4.90934976E-02 3.07545732E-02 -1.59628665E-01 -1.11468791E-01 -2.59478862E-02 2.97012062E-02 1.56471834E-06 2.27878873E-01 6.94817565E-06 7.72680353E-02 1.13672774E-06 1.46564534E-01 1.00910484E-05 -1.19401631E-01 -9.54699731E-02 1.60695747E-02 -9.66056595E-03 -2.24948632E-01 1.15851924E-01 -4.47819425E-05 -8.70412941E-02 -1.40752821E-01 9.58137661E-02 -3.74515921E-05 4.90878001E-02 3.07521316E-02 -1.59622317E-01 -1.11465050E-01 5.37960566E-03 1.19984609E-03 1.13504459E-01 -2.66548629E-01 1.02772117E-04 -4.37546912E-02 6.83027298E-02 -2.02863236E-01 9.24534230E-05 -1.72097228E-01 -1.26357295E-01 2.10853654E-02 1.08440145E-02 1.85831566E-07 5.92006964E-07 -2.58959351E-01 3.92438648E-06 6.92062223E-05 -1.76049042E-06 -1.34782640E-01 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5.67253921E-07 4.66799178E-05 1.26696636E-01 3.76784107E-05 -3.72476448E-06 5.97566687E-05 1.27504191E-01 1.20340064E-05 2.04817485E-05 -6.16647451E-06 -1.13627867E-06 -6.37431545E-07 8.10407440E-06 5.35963667E-05 -4.79070389E-06 2.47690901E-01 2.05606630E-05 3.05736045E-05 -9.61511518E-06 2.81252732E-01 9.56469285E-03 -1.35304268E-02 -2.12209752E-02 2.26545008E-02 3.82180576E-09 -4.27506207E-02 -3.70616984E-03 4.48412212E-02 1.01262901E-05 2.06236416E-02 3.23318549E-02 -1.61035398E-02 -9.05146121E-03 -6.23643998E-02 5.87013055E-02 -3.40270673E-07 -2.06356739E-01 -2.19240076E-05 1.73455754E-01 -1.65326693E-06 -1.86746662E-01 -1.37477982E-05 1.85740827E-01 1.71957496E-02 -1.74789051E-02 -3.38094003E-02 3.70383153E-02 2.20522796E-05 -3.44535681E-02 -4.87464610E-03 4.65723630E-02 3.50610604E-05 2.57380139E-02 3.51580356E-02 -1.34724073E-02 -4.32085985E-03 6.35230544E-04 1.76599254E-02 1.46962636E-06 -1.60199747E-01 -6.74400310E-08 5.79199446E-02 -4.75215971E-07 -1.48105254E-01 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3.51561579E-02 6.54328719E-03 1.85400548E-02 1.81381243E-02 1.68646002E-01 5.61357402E-05 6.62661994E-02 -1.22336287E-02 1.38130119E-01 5.67419725E-05 1.33732917E-01 1.07858994E-01 -9.03106922E-03 9.18995191E-03 2.20242230E-02 -6.10594530E-03 -2.53920690E-05 2.96676202E-02 2.02112655E-02 -5.03028553E-04 -3.67332977E-05 2.94301405E-03 -2.28937611E-03 -7.20143112E-03 -1.37832284E-02 1.03443998E-02 -1.14775781E-02 -3.36437646E-02 -4.57408066E-03 1.26457012E-05 -5.81870128E-02 -4.68585045E-02 1.12729671E-02 -8.09847433E-06 -1.61030387E-02 -1.34721131E-02 -6.32251271E-02 6.07251062E-02 1.75363250E-01 -1.05036514E-01 1.12281568E-04 1.80133437E-01 1.30138422E-01 -1.04420367E-01 1.05090660E-04 -2.81770283E-02 -4.10042211E-02 1.86177640E-01 -5.99021021E-03 8.85137510E-03 2.73999665E-02 -7.19849105E-04 -4.51617968E-05 3.18377969E-02 2.83557509E-02 5.89969570E-03 -5.77653209E-05 7.41939764E-03 2.01911172E-03 -1.37833996E-02 -1.79730026E-02 2.36219398E-02 -2.00811562E-02 -5.76730101E-02 -1.83100835E-02 -1.42297263E-05 -6.24899211E-02 -4.94758381E-02 -2.08303644E-03 -3.36157896E-05 -9.05078851E-03 -4.32067284E-03 7.59035716E-03 1.84275468E-02 1.51569554E-01 -7.75726670E-02 7.65015302E-05 6.37223844E-02 1.07687796E-01 -7.98625166E-02 7.43166135E-05 -3.91688508E-02 -3.50806734E-02 1.32857899E-01 1.05890334E-01 Spin SCF Density R N= 703 5.18006140E-03 -3.64096127E-03 4.25549138E-03 -1.01056804E-03 2.58446157E-03 2.30534527E-02 5.91940676E-04 -1.35680542E-03 -2.33574152E-03 1.99589774E-02 -2.53313121E-05 2.74602336E-05 6.82037090E-06 5.79347218E-05 1.99686226E-01 -4.00777630E-02 4.00958583E-02 3.52600235E-03 -3.15100543E-03 1.12836985E-04 1.70617603E-01 -4.75466839E-03 6.74370231E-03 2.65387268E-02 -2.11566938E-04 6.76208314E-06 7.53455512E-03 2.24023535E-02 2.70137769E-03 -3.76183357E-03 4.67862864E-04 2.67491103E-02 5.82772008E-05 -6.87095920E-03 4.25512110E-03 2.97417281E-02 -2.56812898E-05 2.72878804E-05 8.61460657E-06 7.35930817E-05 2.51644308E-01 1.25475331E-04 9.70322903E-06 7.62221057E-05 3.17081615E-01 2.82938690E-03 -4.72907808E-03 -6.09632734E-04 4.66551612E-05 -1.06385046E-05 6.28193329E-03 1.85573198E-03 5.38535821E-03 -1.89172107E-05 -1.65825665E-02 8.16149561E-03 -9.22824772E-03 -1.17039127E-03 -1.23573976E-02 4.64559195E-06 -2.01350595E-02 -2.24228942E-03 -4.88429920E-03 2.91406230E-06 -2.38729928E-02 -2.49589128E-02 2.75697517E-03 -4.70150181E-03 6.33826320E-05 3.72504720E-04 -1.73775675E-05 7.91932769E-03 -2.90773348E-03 -5.30413340E-03 -2.65700540E-05 -2.13953997E-03 1.51767584E-03 -1.69785564E-02 8.16439277E-03 -9.26330862E-03 1.07435484E-02 7.76634412E-03 -3.03396512E-05 -1.94120275E-02 3.69934713E-03 4.14562966E-03 -3.89341980E-05 1.44356719E-03 6.65882512E-03 -2.46895334E-02 -2.59010457E-02 -1.58016855E-04 3.58853440E-04 -2.08135480E-03 9.50660600E-04 7.74793763E-06 -9.26190747E-03 -7.06639929E-03 2.48399145E-03 1.10698637E-05 4.71530795E-04 -3.70376094E-04 7.82752426E-04 -5.12418528E-04 -4.45264235E-03 -3.40914462E-04 1.52890388E-04 1.93071620E-03 -7.99549528E-04 -1.25918394E-05 1.21597955E-02 7.71538567E-03 -2.30511694E-03 -1.75964161E-05 3.35786070E-05 6.68374719E-04 -5.02852736E-04 6.33280638E-04 4.12483256E-03 -5.34228132E-03 -2.48125044E-03 3.47785793E-03 1.19351543E-03 -1.77222459E-04 -5.20500286E-07 -1.32393748E-02 -8.37190345E-03 7.62310962E-03 2.24005966E-06 2.92201295E-03 -2.58281820E-04 7.64128391E-04 -2.99418616E-03 2.49817452E-07 -1.63323154E-07 -3.09816604E-02 7.87105754E-04 -7.61529465E-04 8.80902549E-04 -3.45046957E-04 -1.66379123E-05 9.29229993E-03 7.46640687E-03 4.88912742E-04 -2.95264972E-05 -1.63444723E-05 1.16142105E-03 -1.98410208E-03 -1.30488660E-03 2.25524068E-03 -3.69361358E-03 -1.93361399E-07 -1.88450696E-02 6.08607592E-07 -1.65475154E-07 4.46128045E-07 -2.94451691E-06 3.27009823E-03 2.02205844E-05 4.65493325E-06 -1.16345569E-05 1.50173821E-02 -1.37920749E-05 -1.78653753E-05 -1.43303151E-06 -4.89898984E-06 5.50445450E-06 -6.23662717E-06 -1.13953995E-05 1.49077284E-05 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-5.15314237E-05 -8.55958168E-05 -1.83426380E-05 2.51652608E-01 -2.29701671E-04 -1.08052381E-04 -1.02952323E-05 3.17091981E-01 -2.90472865E-04 5.75969601E-04 5.29940256E-04 5.08803321E-04 -1.10595939E-05 -3.70670732E-04 -6.39142309E-04 1.68389297E-03 -1.73295189E-05 1.09014682E-03 2.05708595E-04 -1.41686244E-04 -5.88593336E-04 4.71585725E-04 3.35786406E-05 -2.92196568E-03 -1.64398245E-05 1.04815713E-05 -1.10940198E-03 -3.28635473E-03 -2.03643316E-03 1.35950517E-05 6.63202662E-05 -3.21634420E-04 2.82950329E-03 -4.72921767E-03 6.09627891E-04 4.66675445E-05 2.62797881E-05 6.28188901E-03 -1.85547905E-03 5.38561145E-03 4.26862170E-05 -1.65830957E-02 1.68210292E-04 -2.41216027E-04 1.61708036E-03 1.03663061E-03 3.49566618E-06 -1.25262818E-03 1.36631564E-05 1.25634854E-03 1.96995931E-06 2.05856483E-04 -6.69055571E-04 -1.26133108E-03 -1.06491113E-03 -3.70384184E-04 6.68393317E-04 2.58313783E-04 1.16129440E-03 7.54244738E-06 7.64718765E-03 2.12673663E-03 3.70657256E-03 8.36040087E-06 -2.91425630E-04 3.58551893E-05 8.16179385E-03 -9.22855044E-03 1.17022874E-03 -1.23577462E-02 1.70613584E-05 -2.01356972E-02 2.24222593E-03 -4.88436125E-03 2.56257480E-05 -2.38737087E-02 -2.49596364E-02 -1.66982053E-04 3.20911438E-04 5.23101025E-04 2.82180599E-04 -1.21689559E-05 8.79252310E-04 1.43296326E-03 2.34600576E-03 -2.15804257E-05 -1.41662746E-04 -1.26133270E-03 -2.16167204E-04 4.27076167E-04 7.82711970E-04 -5.02789819E-04 -7.64209565E-04 -1.98402544E-03 1.91303057E-05 -3.97838728E-03 -3.59604308E-03 -2.65085113E-03 2.73802044E-05 4.52426855E-04 -5.15649114E-04 2.75710329E-03 -4.70166619E-03 -6.33154524E-05 3.72524096E-04 2.56914861E-05 7.91907339E-03 2.90798291E-03 -5.30439173E-03 4.34668182E-05 -2.13959042E-03 1.51785449E-03 -1.69790578E-02 5.06917638E-04 -5.60857552E-04 -9.64041485E-04 9.22453146E-04 -1.57790437E-05 -1.05763903E-03 2.52333265E-04 1.59266608E-03 -2.68185424E-05 -5.88612273E-04 -1.06491213E-03 4.27012309E-04 1.92003482E-03 -5.12460872E-04 6.33298601E-04 2.99418379E-03 -1.30486693E-03 3.35941513E-05 6.90599393E-03 4.42161230E-03 -1.10606692E-03 4.43564879E-05 1.75213986E-03 1.27223506E-03 8.16479028E-03 -9.26373814E-03 -1.07435225E-02 7.76681979E-03 3.31045366E-05 -1.94131973E-02 -3.69912198E-03 4.14568654E-03 4.74006051E-05 1.44361799E-03 6.65929621E-03 -2.46903204E-02 -2.59019534E-02 Anisotropic Hyperfine tensors R N= 48 -3.67590634E-01 1.49072537E-02 -3.65508340E-01 3.81415036E-05 3.46638111E-04 7.33098974E-01 -5.54779038E-02 -3.68626118E-03 6.70681944E-02 2.90306893E-06 -5.39408291E-05 -1.15902906E-02 3.21789457E-02 6.30897026E-02 -2.26318662E-02 2.20460328E-06 1.51649574E-05 -9.54707951E-03 2.60083373E-01 -1.51080297E-06 2.18588573E-01 -8.87374983E-05 9.12381686E-05 -4.78671946E-01 4.20946982E-02 -6.16634904E-07 -3.79202287E-02 -9.60450177E-06 -1.46042241E-05 -4.17446943E-03 -3.67602341E-01 -1.49065223E-02 -3.65521296E-01 -4.18147095E-04 -8.27690579E-05 7.33123637E-01 -5.54802881E-02 3.69055257E-03 6.70710169E-02 -1.53400321E-05 6.17422039E-05 -1.15907288E-02 3.21776741E-02 -6.30929378E-02 -2.26301505E-02 6.00320815E-05 -4.98585807E-05 -9.54752362E-03 Isotropic Hyperfine splittings R N= 8 1.84685049E-01 -2.14632734E-02 -2.19329401E-02 -1.62790999E-01 1.48244486E-02 1.84693048E-01 -2.14639634E-02 -2.19335811E-02 QEq coupling tensors R N= 48 1.02938418E-01 -1.52373404E-02 6.16929907E-02 -3.34561627E-05 -4.29807768E-05 -1.64631409E-01 1.64165594E-01 3.04908774E-02 -3.55233029E-01 -1.80663228E-05 2.94807154E-04 1.91067435E-01 -2.22923076E-01 -2.31391026E-01 3.09779014E-02 -1.79496912E-05 -6.22841685E-06 1.91945175E-01 1.51506099E-01 -9.69016687E-06 9.68707376E-02 1.21388066E-04 3.36841547E-05 -2.48376837E-01 1.61401399E-01 -3.83458930E-06 -3.51628686E-01 6.81870029E-06 -1.05151124E-04 1.90227287E-01 1.02930223E-01 1.52284568E-02 6.16916367E-02 5.87157530E-05 2.74481671E-05 -1.64621860E-01 1.64163942E-01 -3.05047158E-02 -3.55230631E-01 -2.22561254E-05 -2.93471718E-04 1.91066689E-01 -2.22911939E-01 2.31395555E-01 3.09676044E-02 -3.28511872E-04 1.90594775E-04 1.91944334E-01 Mulliken Charges R N= 8 -3.90926910E-01 2.08348377E-01 2.12078746E-01 -2.87251281E-01 2.28250171E-01 -3.90925191E-01 2.08348774E-01 2.12077314E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 24 Opt point 1 Results for each geome R N= 28 -1.15734795E+02 0.00000000E+00 -1.15772906E+02 0.00000000E+00 -1.15810041E+02 0.00000000E+00 -1.15821199E+02 0.00000000E+00 -1.15821436E+02 0.00000000E+00 -1.15819571E+02 0.00000000E+00 -1.15819295E+02 0.00000000E+00 -1.15815947E+02 0.00000000E+00 -1.15821879E+02 0.00000000E+00 -1.15823026E+02 0.00000000E+00 -1.15823033E+02 0.00000000E+00 -1.15822963E+02 0.00000000E+00 -1.15823038E+02 0.00000000E+00 -1.15823040E+02 0.00000000E+00 Opt point 1 Geometries R N= 336 2.37603267E+00 -4.75779518E-01 -3.08159419E-01 2.37767163E+00 -2.24184204E+00 6.76489044E-01 4.02705176E+00 5.77735120E-01 1.94588055E-01 -3.28411542E-05 1.03859800E+00 4.19927702E-01 1.77689475E-04 2.80621706E+00 -5.61925116E-01 -2.37626796E+00 -4.75373879E-01 -3.08449456E-01 -2.37612170E+00 -2.24329244E+00 6.72864007E-01 -4.02717060E+00 5.76514702E-01 1.98071046E-01 2.39272819E+00 -4.30118276E-01 -2.39239506E-01 2.46196097E+00 -2.33868418E+00 4.70073419E-01 4.11712646E+00 5.79925509E-01 1.60769480E-01 -2.06376101E-05 9.69665948E-01 3.38469740E-01 1.96944169E-04 2.86098845E+00 -4.19821500E-01 -2.39289996E+00 -4.29809045E-01 -2.39472348E-01 -2.46082309E+00 -2.33959925E+00 4.66653168E-01 -4.11730689E+00 5.78937713E-01 1.63778118E-01 -2.36260016E+00 3.67826316E-01 -1.07205836E-01 -2.57085029E+00 2.40663537E+00 1.68278787E-01 -4.17994337E+00 -6.08056769E-01 6.79383289E-02 6.05714127E-06 -8.54273934E-01 1.72858041E-01 -2.52662829E-04 -2.88530123E+00 -2.21724560E-01 2.36269584E+00 3.67663836E-01 -1.07350900E-01 2.57019583E+00 2.40687751E+00 1.65602497E-01 4.18024005E+00 -6.07452188E-01 7.00971203E-02 -2.26917598E+00 3.70662088E-01 -2.22016545E-02 -2.39866569E+00 2.39764867E+00 5.63462415E-02 -4.02001258E+00 -6.41577479E-01 9.72526538E-02 5.11259439E-06 -8.46567789E-01 -1.34510474E-02 -8.15504879E-05 -2.88067627E+00 4.00112806E-02 2.26919845E+00 3.70638504E-01 -2.22640718E-02 2.39848320E+00 2.39764135E+00 5.65404601E-02 4.02011109E+00 -6.41433084E-01 9.73500057E-02 -2.34264668E+00 -3.87355433E-01 -3.01177479E-02 -2.42564747E+00 -2.40089950E+00 7.23809221E-02 -4.06309121E+00 6.45856756E-01 1.26850935E-01 1.49261554E-06 8.76895760E-01 -1.21666393E-02 2.84713296E-06 2.89693729E+00 3.64212691E-02 2.34265255E+00 -3.87341927E-01 -3.01993538E-02 2.42565987E+00 -2.40092841E+00 7.17190108E-02 4.06303180E+00 6.45843455E-01 1.27530310E-01 -2.37031140E+00 3.77849715E-01 -2.54075946E-02 -2.48095839E+00 2.40484378E+00 8.61343201E-02 -4.10475037E+00 -6.51078394E-01 2.36988304E-01 -8.97587294E-06 -8.59678591E-01 -7.97902580E-02 -3.07075171E-05 -2.88344502E+00 1.38036076E-01 2.37032562E+00 3.77803448E-01 -2.54502189E-02 2.48103969E+00 2.40486366E+00 8.47587206E-02 4.10466832E+00 -6.51031459E-01 2.37971008E-01 -2.26519851E+00 3.57114148E-01 -2.13621569E-02 -2.41716929E+00 2.39461841E+00 2.59515113E-02 -4.02857192E+00 -6.75429808E-01 -1.06233207E-02 -1.64860898E-06 -8.11657183E-01 4.89607106E-02 -2.92088106E-05 -2.85381156E+00 -6.77010536E-02 2.26520844E+00 3.57101782E-01 -2.14163644E-02 2.41707408E+00 2.39461592E+00 2.53713120E-02 4.02864666E+00 -6.75345439E-01 -1.00915848E-02 2.24195175E+00 3.63544672E-01 -1.55707125E-02 2.35291034E+00 2.39185736E+00 7.87282036E-02 3.97323095E+00 -6.60792383E-01 2.54198119E-01 3.24635048E-06 -8.30022803E-01 -1.10191653E-01 2.93341305E-05 -2.84442680E+00 1.82542285E-01 -2.24196510E+00 3.63512352E-01 -1.56015278E-02 -2.35288744E+00 2.39186253E+00 7.79484008E-02 -3.97322256E+00 -6.60706027E-01 2.54766348E-01 -2.32075435E+00 -3.81864309E-01 -2.66425280E-02 -2.41053925E+00 -2.39883369E+00 7.27333093E-02 -4.04395338E+00 6.49816276E-01 1.56423150E-01 3.88156941E-07 8.65576556E-01 -3.46445266E-02 -3.88753231E-06 2.88689495E+00 6.97190736E-02 2.32076225E+00 -3.81846618E-01 -2.67125490E-02 2.41054227E+00 -2.39885696E+00 7.20457372E-02 4.04390446E+00 6.49785646E-01 1.57076351E-01 2.32142696E+00 3.74932288E-01 -1.15054995E-03 2.43896264E+00 2.40158406E+00 5.02349733E-03 4.06432602E+00 -6.60226709E-01 1.81350229E-02 1.14892133E-06 -8.49887159E-01 -7.10146997E-03 3.41600002E-06 -2.88256973E+00 1.02939016E-02 -2.32142829E+00 3.74929377E-01 -1.13735595E-03 -2.43895955E+00 2.40158386E+00 4.44974669E-03 -4.06433141E+00 -6.60218510E-01 1.84340867E-02 -2.31902631E+00 3.75385207E-01 1.55291768E-03 -2.43469846E+00 2.40153389E+00 -4.64098027E-03 -4.06090455E+00 -6.59519199E-01 1.39708962E-02 -4.38305990E-07 -8.50872667E-01 -4.79051107E-03 -9.63305123E-07 -2.88338360E+00 -7.56027540E-03 2.31902391E+00 3.75384044E-01 1.96934169E-03 2.43472683E+00 2.40150664E+00 -9.79346619E-03 4.06089416E+00 -6.59517242E-01 1.56333359E-02 -2.31770783E+00 3.75370396E-01 -3.35612038E-03 -2.43285152E+00 2.40142143E+00 1.50293036E-02 -4.05915721E+00 -6.59673982E-01 -1.91696193E-02 4.09504573E-06 -8.50789763E-01 8.63763401E-04 6.09817258E-05 -2.88318035E+00 4.33067378E-02 2.31767987E+00 3.75430918E-01 -6.80833685E-03 2.43300274E+00 2.40107244E+00 3.73774458E-02 4.05908821E+00 -6.59708837E-01 -2.07397049E-02 -2.31992462E+00 3.75302608E-01 -2.27228094E-03 -2.43598453E+00 2.40147081E+00 7.39687581E-03 -4.06177181E+00 -6.59968519E-01 2.64391040E-03 -1.64982772E-05 -8.50560458E-01 7.10313241E-05 -3.76144653E-05 -2.88313908E+00 1.37729763E-03 2.31993694E+00 3.75288885E-01 1.81763107E-03 2.43605399E+00 2.40146505E+00 -5.44770748E-03 4.06176505E+00 -6.60014463E-01 -3.66866507E-03 -2.32007333E+00 3.75314917E-01 2.43214606E-04 -2.43611609E+00 2.40147866E+00 -9.22905650E-04 -4.06186948E+00 -6.60009740E-01 1.34425181E-04 -1.64985738E-05 -8.50577072E-01 -4.65058067E-06 -3.50110444E-05 -2.88312368E+00 -4.57682449E-04 2.32008524E+00 3.75303601E-01 -3.62228498E-04 2.43618790E+00 2.40146503E+00 8.30321290E-04 4.06186019E+00 -6.60058938E-01 1.15782846E-03 Opt point 1 Gradient at each geome R N= 336 3.63110304E-02 -4.23081894E-02 -7.80726438E-02 -2.06763851E-03 1.89204782E-02 1.43620746E-02 -1.64081326E-02 -2.14706360E-03 1.80688295E-02 4.42507882E-06 7.23997823E-02 1.09656462E-01 5.39084047E-06 -2.13685159E-02 -1.83433811E-02 -3.63628683E-02 -4.21960500E-02 -7.81205046E-02 2.08027492E-03 1.88786185E-02 1.43726781E-02 1.64375183E-02 -2.17906023E-03 1.80764849E-02 3.03075489E-02 -2.56982309E-02 -5.96379728E-02 1.29647218E-03 5.89710107E-03 1.26463246E-02 -2.48051012E-03 -1.79683343E-03 1.32786072E-02 -1.33008084E-06 5.17593737E-02 8.57701242E-02 8.65696108E-06 -8.58897338E-03 -1.83206188E-02 -3.03446598E-02 -2.56139823E-02 -5.96679579E-02 -1.28021623E-03 5.86674930E-03 1.26293997E-02 2.49403819E-03 -1.82520409E-03 1.33020939E-02 6.54776227E-03 -8.65098369E-03 -2.81247373E-02 -8.20423005E-03 1.06604145E-02 6.66130388E-03 -1.72497126E-02 1.45390573E-03 6.55944273E-03 5.70694272E-06 2.41662690E-03 4.47413492E-02 -1.45774006E-05 -9.32895219E-03 -1.49187252E-02 -6.52553606E-03 -8.69788530E-03 -2.81318401E-02 8.18434572E-03 1.06686455E-02 6.62118562E-03 1.72562412E-02 1.47822848E-03 6.59202121E-03 2.63551359E-02 -1.07099637E-02 -5.26172315E-03 -1.54618125E-03 7.07014235E-04 2.42291639E-03 5.69164182E-04 8.39394710E-04 2.05588953E-03 1.41695355E-06 1.89108277E-02 -6.14781309E-05 -4.55392570E-06 -5.76717674E-04 1.63007058E-03 -2.63459673E-02 -1.07270178E-02 -5.27435998E-03 1.53864048E-03 7.09959005E-04 2.42867752E-03 -5.67655039E-04 8.46503450E-04 2.06000724E-03 -1.97104421E-02 -1.16699416E-02 -6.11299220E-03 8.19341337E-04 4.39986869E-03 2.51602772E-03 5.54295815E-03 -1.82468370E-03 2.16538637E-03 2.49345819E-06 2.21400528E-02 1.64942118E-03 2.96483777E-07 -3.95112019E-03 1.22186965E-03 1.97133495E-02 -1.16608316E-02 -6.12392049E-03 -8.18874830E-04 4.39353082E-03 2.51072296E-03 -5.54912202E-03 -1.82687518E-03 2.17348481E-03 -1.81042058E-02 5.78199733E-03 -4.94328412E-03 -5.11746787E-04 1.00846265E-03 3.89828029E-03 -3.25483317E-03 4.44973901E-04 3.75418888E-03 -4.58876544E-06 -1.39159495E-02 -1.21332563E-02 -2.47168870E-07 -5.56980564E-04 6.72157811E-03 1.81086910E-02 5.77957721E-03 -4.94317728E-03 5.13032233E-04 1.01065333E-03 3.88002507E-03 3.25389844E-03 4.47265630E-04 3.76564533E-03 4.25832802E-02 -2.18589428E-02 -5.35469946E-03 -7.73587632E-04 4.51857092E-03 9.38004667E-04 -6.09873538E-03 -2.27008984E-03 1.04163117E-03 -3.54637503E-06 4.22476482E-02 1.15230930E-02 -1.32616879E-06 -3.02362621E-03 -4.76811644E-03 -4.25809316E-02 -2.18600821E-02 -5.36101398E-03 7.69919114E-04 4.51432283E-03 9.29839877E-04 6.10492784E-03 -2.26780104E-03 1.05126112E-03 -4.37662559E-02 -1.95630884E-02 -4.02004716E-03 -8.96214874E-04 8.06698033E-04 3.92610859E-03 -4.07662591E-04 -1.26254170E-03 3.47214695E-03 4.31407290E-06 3.82763938E-02 -1.69997415E-02 3.48993261E-07 1.76396022E-03 1.02474895E-02 4.37605744E-02 -1.95706651E-02 -4.02031173E-03 8.98837819E-04 8.07995011E-04 3.91447455E-03 4.06058043E-04 -1.25875180E-03 3.47988077E-03 -7.51269834E-03 -5.52239923E-03 -5.34967114E-03 8.23644806E-04 3.17680647E-03 2.84905502E-03 4.32429052E-03 -1.11254337E-03 2.42112247E-03 1.05910376E-06 1.00392140E-02 -2.85534318E-03 1.96354646E-07 -3.12411957E-03 3.02159632E-03 7.51612529E-03 -5.51360800E-03 -5.35846620E-03 -8.23858056E-04 3.17165505E-03 2.84245765E-03 -4.32875968E-03 -1.11500535E-03 2.42924905E-03 4.66714166E-05 -1.57625361E-04 -2.17190324E-04 8.96972086E-05 2.02268626E-04 2.42887923E-04 4.17425488E-04 -4.59407473E-05 2.49121676E-04 9.86726195E-07 6.29780661E-05 -1.09969734E-03 1.87112354E-08 -6.02441506E-05 5.51192181E-04 -4.72915204E-05 -1.58428025E-04 -2.11430317E-04 -8.95344070E-05 2.02550252E-04 2.33822052E-04 -4.17973623E-04 -4.55586609E-05 2.51294147E-04 3.20223582E-04 -6.99464538E-05 2.41102788E-04 -1.57224052E-05 -9.88226614E-06 -1.48268003E-04 5.95730521E-05 1.60801033E-05 1.86542857E-04 2.91355830E-06 1.25339821E-04 -3.35435857E-04 1.68325991E-07 3.65208329E-06 -2.31891564E-04 -3.23472359E-04 -7.08137680E-05 3.46994956E-04 1.61386650E-05 -1.08299051E-05 -2.40080954E-04 -5.98224195E-05 1.64003851E-05 1.81035777E-04 7.60672379E-04 -2.37173217E-04 -3.24473246E-04 2.94880032E-05 -3.45718847E-05 6.27795648E-04 2.03992381E-04 4.95605455E-06 -3.95556923E-04 3.87133918E-05 6.24563868E-04 -1.50665818E-03 3.10930916E-06 -7.00161188E-05 1.83308517E-03 -8.01817437E-04 -2.37059558E-04 -1.08384885E-03 -2.77740096E-05 -5.52533414E-05 1.08505798E-03 -2.06384018E-04 4.55419757E-06 -2.35401609E-04 4.83060911E-05 -3.30375809E-05 -4.48879758E-04 -1.56764537E-05 7.76089787E-06 2.01818777E-04 -7.75629640E-06 1.17532852E-05 1.27109146E-04 -8.73865103E-06 3.44022932E-05 -3.32192821E-05 -1.44297783E-06 -1.57679840E-05 5.64101656E-05 -4.11695854E-05 -2.60077274E-05 3.73329020E-04 1.81584225E-05 9.03233276E-06 -1.37382453E-04 8.31945081E-06 1.18644833E-05 -1.39185616E-04 -3.02869598E-05 -7.96606471E-07 4.08782634E-05 -1.26582826E-05 -7.48506980E-07 -2.40683758E-05 -1.27732978E-06 1.45282436E-05 -6.72408808E-06 -8.16343253E-06 -2.98198750E-05 3.37510750E-05 -1.31205443E-06 -4.22319037E-06 -2.13140854E-05 3.68193227E-05 6.60988402E-06 -7.99588277E-05 1.51456844E-05 -9.84621167E-08 2.39159293E-05 1.73305206E-06 1.45485133E-05 3.35201094E-05 Optimization Number of geometries I N= 1 14 ONIOM Charges I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 8 1 1 1 1 1 1 1 1 Atom Modifiers I N= 8 0 0 0 0 0 0 0 0 Force Field I 0 Int Atom Modified Types I N= 8 0 0 0 0 0 0 0 0 Link Atoms I N= 8 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 32 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Cartesian Gradient R N= 24 -3.02869598E-05 -7.96606471E-07 4.08782634E-05 -1.26582826E-05 -7.48506980E-07 -2.40683758E-05 -1.27732978E-06 1.45282436E-05 -6.72408808E-06 -8.16343253E-06 -2.98198750E-05 3.37510750E-05 -1.31205443E-06 -4.22319037E-06 -2.13140854E-05 3.68193227E-05 6.60988402E-06 -7.99588277E-05 1.51456844E-05 -9.84621167E-08 2.39159293E-05 1.73305206E-06 1.45485133E-05 3.35201094E-05 Dipole Moment R N= 3 6.25802151E-07 -1.14575102E-02 1.58937092E-04 Quadrupole Moment R N= 6 1.11438244E+00 1.19144445E+00 -2.30582689E+00 3.36375122E-05 2.14004040E-03 6.61855810E-05