Title Card Required ADMP RwB97XD 6-31G(d,p) Number of atoms I 8 Info1-9 I N= 9 21 21 0 0 8 110 2 18 -802 Full Title C N= 2 Title Card Required Route C N= 4 # admp(maxpoints=1000) wb97xd/6-31g(d,p) Charge I 0 Multiplicity I 1 Number of electrons I 18 Number of alpha electrons I 9 Number of beta electrons I 9 Number of basis functions I 60 Number of independent functions I 60 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 8 1 1 1 6 6 1 1 1 Nuclear charges R N= 8 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 24 -1.17158155E+01 7.39710869E+00 1.71939397E+00 -1.03890088E+01 6.91190539E+00 1.67945248E+00 -1.40394897E+00 1.11509817E-01 9.50753819E-01 -4.18210286E-01 -9.69739537E-01 -1.85591303E-01 1.90828373E+00 -2.82512012E-01 1.45202780E-02 3.22754156E+00 -6.68898902E-01 -1.22324068E+00 3.40152348E+00 1.32179717E+00 9.07784724E-01 -8.62340913E-01 -1.63077589E-01 -1.99723094E+00 Number of symbols in /Mol/ I 0 Force Field I 0 Atom Types C N= 8 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 1 1 1 12 12 1 1 1 Real atomic weights R N= 8 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 1.00782504E+00 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 1 1 1 0 0 1 1 1 Nuclear ZEff R N= 8 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear ZNuc R N= 8 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+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 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 8 -1 -1 -1 -1 -1 -1 -1 -1 Number of residues I 0 Number of secondary structures I 0 Number of contracted shells I 26 Number of primitive shells I 52 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 2 Largest degree of contraction I 6 Shell types I N= 26 0 0 1 0 0 1 0 0 1 0 -1 -1 2 0 -1 -1 2 0 0 1 0 0 1 0 0 1 Number of primitives per shell I N= 26 3 1 1 3 1 1 3 1 1 6 3 1 1 6 3 1 1 3 1 1 3 1 1 3 1 1 Shell to atom map I N= 26 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 Primitive exponents R N= 52 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 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 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 Contraction coefficients R N= 52 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 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 1.83473713E-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 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 P(S=P) Contraction coefficients R N= 52 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 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 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 Coordinates of each shell R N= 78 -1.17158155E+01 7.39710869E+00 1.71939397E+00 -1.17158155E+01 7.39710869E+00 1.71939397E+00 -1.17158155E+01 7.39710869E+00 1.71939397E+00 -1.03890088E+01 6.91190539E+00 1.67945248E+00 -1.03890088E+01 6.91190539E+00 1.67945248E+00 -1.03890088E+01 6.91190539E+00 1.67945248E+00 -1.40394897E+00 1.11509817E-01 9.50753819E-01 -1.40394897E+00 1.11509817E-01 9.50753819E-01 -1.40394897E+00 1.11509817E-01 9.50753819E-01 -4.18210286E-01 -9.69739537E-01 -1.85591303E-01 -4.18210286E-01 -9.69739537E-01 -1.85591303E-01 -4.18210286E-01 -9.69739537E-01 -1.85591303E-01 -4.18210286E-01 -9.69739537E-01 -1.85591303E-01 1.90828373E+00 -2.82512012E-01 1.45202780E-02 1.90828373E+00 -2.82512012E-01 1.45202780E-02 1.90828373E+00 -2.82512012E-01 1.45202780E-02 1.90828373E+00 -2.82512012E-01 1.45202780E-02 3.22754156E+00 -6.68898902E-01 -1.22324068E+00 3.22754156E+00 -6.68898902E-01 -1.22324068E+00 3.22754156E+00 -6.68898902E-01 -1.22324068E+00 3.40152348E+00 1.32179717E+00 9.07784724E-01 3.40152348E+00 1.32179717E+00 9.07784724E-01 3.40152348E+00 1.32179717E+00 9.07784724E-01 -8.62340913E-01 -1.63077589E-01 -1.99723094E+00 -8.62340913E-01 -1.63077589E-01 -1.99723094E+00 -8.62340913E-01 -1.63077589E-01 -1.99723094E+00 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 4639 -1 5 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -2000000000 1 0 0 0 0 0 121 52 0 0 0 0 58 0 0 0 0 0 0 0 0 1 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 52 RLSW R N= 52 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 2.00000000E-01 2.22036000E-01 0.00000000E+00 7.77964000E-01 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+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 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+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 0.00000000E+00 MxBond I 4 NBond I N= 8 1 2 1 3 4 1 1 1 IBond I N= 32 2 0 0 0 1 4 0 0 4 0 0 0 2 3 5 0 4 6 7 8 5 0 0 0 5 0 0 0 5 0 0 0 RBond R N= 32 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.003204228627671E+00 SCF Energy R -7.959769934698031E+01 Total Energy R -7.959769934698031E+01 RMS Force R 4.519931201975879E-02 RMS Density R 2.000000000000000E+00 Job Status I 1 Nuclear derivative order I 1 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 0 IROHF I 0 Alpha Orbital Energies R N= 60 -1.02971105E+01 -1.02933360E+01 -8.77840649E-01 -7.42691361E-01 -5.59387148E-01 -5.01049965E-01 -4.59841131E-01 -4.37965723E-01 -2.65779963E-01 1.13318265E-01 1.34557682E-01 2.17109379E-01 2.35820358E-01 2.56757118E-01 2.60313479E-01 3.34282659E-01 5.93885807E-01 6.48738649E-01 6.73888390E-01 6.77769284E-01 6.92616665E-01 7.77737259E-01 8.33760616E-01 9.40099158E-01 9.46484882E-01 9.69170040E-01 1.00535108E+00 1.02791045E+00 1.12231118E+00 1.38387793E+00 1.39158216E+00 1.50463897E+00 1.64002395E+00 1.79706298E+00 1.85800937E+00 1.91964120E+00 2.02861475E+00 2.12217705E+00 2.13912333E+00 2.15868095E+00 2.20240749E+00 2.28677195E+00 2.41238245E+00 2.43608418E+00 2.47844707E+00 2.55704705E+00 2.67743154E+00 2.70910147E+00 2.82062720E+00 2.92139606E+00 2.94847758E+00 2.95306486E+00 3.15128883E+00 3.27860348E+00 3.41446074E+00 3.54035664E+00 3.58407815E+00 3.85498272E+00 4.36279053E+00 4.63334500E+00 Alpha MO coefficients R N= 3600 -5.39466015E-05 5.55011788E-04 1.91138818E-04 -4.41066983E-05 5.68654883E-05 -1.25271856E-04 -3.20693084E-04 -4.76026733E-05 4.41436114E-05 -4.02810237E-05 -2.04119407E-04 2.34178623E-04 9.45822327E-05 1.62028610E-05 -8.28782702E-07 2.32088790E-02 9.74519123E-04 -9.04914100E-05 -6.02672241E-06 2.09335013E-05 3.66329832E-03 1.77544472E-03 2.96910773E-04 3.85586606E-04 -6.76053334E-04 -3.73526316E-04 -3.09178380E-04 -7.53445063E-05 -1.16158957E-04 -1.21402783E-05 9.93075353E-01 4.68745213E-02 -4.80532162E-06 -3.74856169E-05 -2.70013877E-05 -1.68247436E-02 7.61840404E-04 2.84233274E-04 3.30053864E-04 -7.92424459E-03 -7.69327398E-03 -7.69410027E-03 -1.74975576E-06 -7.43764407E-06 1.04897985E-05 -1.39681812E-04 2.77161473E-03 4.43318036E-05 1.33792799E-04 -1.87588112E-04 -1.87767202E-04 2.63745997E-03 7.68315033E-06 7.01682258E-05 2.40543477E-04 -1.24646718E-04 2.78344598E-03 8.00092679E-05 -2.26219660E-04 -5.18653493E-05 2.76209063E-04 1.26425159E-03 -8.53175013E-06 3.99904198E-04 1.22241518E-04 2.22556606E-04 1.23767744E-03 -1.91491181E-04 2.72498503E-04 2.76387444E-04 -2.57133678E-04 3.35091068E-03 -9.88507448E-05 -2.34802669E-04 5.69922114E-04 9.93315774E-01 4.49678584E-02 4.84274878E-04 1.31746060E-03 2.89522138E-03 -1.57384608E-02 -1.93490691E-03 -1.55452033E-03 -4.06546817E-03 -7.24807149E-03 -7.15163613E-03 -7.09146731E-03 1.13584611E-05 -2.43606654E-04 -1.70663094E-04 -2.34480100E-02 -1.18911714E-03 1.88623887E-04 5.80476474E-05 8.65484132E-06 5.52548489E-03 -2.46004225E-03 -2.24560809E-04 5.89819109E-04 -5.20072519E-04 -4.35968064E-05 2.26134976E-05 -1.25453292E-04 -1.73133373E-04 1.16535545E-05 -1.15670376E-04 2.15027365E-04 2.63535436E-06 -6.33760195E-05 1.69055566E-05 -2.93313259E-04 -4.11164120E-04 4.37858948E-05 7.72886576E-06 -4.12354199E-05 -1.50614097E-04 8.54338593E-05 -6.67852580E-05 3.71479908E-05 -5.05103113E-05 1.51597133E-01 5.00433325E-02 -1.06673935E-03 -1.27795019E-02 1.78189376E-03 1.43171900E-01 4.58421690E-02 1.15719720E-02 -4.03073851E-03 -3.53823984E-03 9.47583748E-02 1.49723667E-02 2.15881366E-03 6.73942898E-03 -6.23466373E-03 -1.40610349E-01 2.61665268E-01 4.05230202E-02 7.24875714E-02 8.74986314E-02 2.42344702E-01 1.37457061E-02 2.46275870E-02 4.25090795E-02 1.11704635E-03 6.53356777E-04 -6.68645094E-03 -5.79127195E-04 -6.07523363E-04 6.07842601E-03 -1.25037664E-01 2.33905771E-01 -6.38784004E-02 -2.96087960E-03 -4.09707469E-03 1.84053135E-01 -7.13816660E-03 8.72528325E-03 1.97306428E-03 5.86100495E-03 -4.60439520E-03 -6.67633670E-03 -3.31012088E-04 1.09471218E-03 1.50691975E-04 6.83329999E-02 1.23955965E-02 -3.31707141E-03 -4.16465063E-03 4.45619312E-03 6.85230959E-02 1.38413574E-02 -2.66283333E-03 -2.25318728E-03 -6.03905978E-03 6.90367486E-02 2.03249445E-02 -3.61688449E-03 5.74991755E-03 1.00520066E-03 -1.53227724E-01 -6.11596522E-02 7.60996263E-03 1.01383615E-02 -2.39937595E-03 -1.81549987E-01 -9.83180655E-02 -1.11781576E-02 3.42861872E-03 4.18080449E-03 -7.59015737E-02 -2.48494729E-02 1.76355275E-03 -5.81764412E-03 3.83442951E-03 6.73950198E-02 -1.28967818E-01 1.27197550E-01 -7.02307529E-02 -6.75159334E-02 -1.60057635E-01 1.30556672E-02 -2.44041512E-02 -3.29117940E-02 1.44730798E-02 -7.44787283E-03 -8.00930547E-04 8.22184196E-03 1.07241326E-02 -6.24405929E-03 -1.51041827E-01 2.88376609E-01 9.24942002E-02 -1.53850983E-02 -5.83726191E-03 3.19227863E-01 1.14393824E-02 -2.23055927E-03 6.27154609E-03 -1.07979494E-02 -1.39580238E-03 -2.41804868E-03 9.29863718E-04 6.57730935E-05 2.18606096E-04 1.21975608E-01 4.96280858E-02 -2.54382278E-03 -6.55482761E-03 7.10655332E-03 1.15907872E-01 4.06782943E-02 -1.18563690E-03 -3.07482270E-03 -8.97178836E-03 1.32479137E-01 5.23211681E-02 -3.27005947E-03 9.82646600E-03 1.57689049E-03 1.97511328E-01 1.81153475E-01 -5.48798796E-03 -5.90660391E-03 1.11884235E-03 1.47137389E-01 9.63555917E-02 8.10399468E-03 1.04842285E-02 -6.68529173E-03 -1.93297654E-01 -1.57576672E-01 -5.98101578E-03 -2.89198910E-03 7.68668407E-03 7.94551094E-02 -1.59524849E-01 -6.30718630E-02 2.38702879E-01 -1.19242911E-01 -1.91297782E-01 -1.33768003E-02 6.21530502E-02 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1.05824564E-01 9.54092555E-01 -4.18083166E-01 -9.70257203E-01 -1.85156220E-01 1.90487745E+00 -2.79710712E-01 1.48621151E-02 3.22521615E+00 -6.68449929E-01 -1.21868265E+00 3.41937383E+00 1.31633636E+00 9.11375409E-01 -8.67380129E-01 -1.67165786E-01 -2.01470774E+00 -1.17158155E+01 7.39710869E+00 1.71939397E+00 -1.03890088E+01 6.91190539E+00 1.67945248E+00 -1.40394897E+00 1.11509817E-01 9.50753819E-01 -4.18210286E-01 -9.69739537E-01 -1.85591303E-01 1.90828373E+00 -2.82512012E-01 1.45202780E-02 3.22754156E+00 -6.68898902E-01 -1.22324068E+00 3.40152348E+00 1.32179717E+00 9.07784724E-01 -8.62340913E-01 -1.63077589E-01 -1.99723094E+00 Traj num 1 Momentum at each geomet R N= 24024 8.78214264E-02 1.06577816E-01 1.17932796E-01 7.69016076E-02 1.67909006E-02 1.53686130E-02 1.32602555E-02 9.88255817E-02 6.75939557E-02 -1.25969183E-01 -7.93507899E-02 -5.42941810E-02 -1.73694544E-03 -7.41961371E-02 -4.69235608E-02 1.24713100E-01 5.06134479E-02 8.39692341E-02 -3.50723970E-02 1.57818308E-01 9.38816253E-02 1.73042259E-01 9.92071604E-02 -2.94815233E-02 8.71479833E-02 1.04803259E-01 1.16904032E-01 7.65531981E-02 1.81817185E-02 1.61486764E-02 1.27247757E-02 9.82135770E-02 6.69218608E-02 -1.25398421E-01 -7.90540480E-02 -5.39408305E-02 -1.69040326E-03 -7.39885825E-02 -4.68470840E-02 1.24488735E-01 5.05136939E-02 8.38921365E-02 -3.52274721E-02 1.57414334E-01 9.34002716E-02 1.72848943E-01 9.89664932E-02 -2.94854499E-02 8.53029876E-02 1.00031490E-01 1.14095795E-01 7.55775807E-02 2.19343579E-02 1.82611863E-02 1.12515046E-02 9.65317924E-02 6.50888695E-02 -1.23819250E-01 -7.82436054E-02 -5.29689114E-02 -1.55463224E-03 -7.33982733E-02 -4.66244055E-02 1.23846258E-01 5.02213095E-02 8.36719134E-02 -3.56569176E-02 1.56266770E-01 9.20349986E-02 1.72297124E-01 9.82738838E-02 -2.94933466E-02 8.27343156E-02 9.36786285E-02 1.10250807E-01 7.41910528E-02 2.69379081E-02 2.10839461E-02 9.20047820E-03 9.41991661E-02 6.25707227E-02 -1.21587619E-01 -7.71209336E-02 -5.16063112E-02 -1.34217372E-03 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-2.36528641E-02 -1.11418701E-02 1.97860228E-02 1.55376831E-02 -1.37120590E-01 8.31555648E-02 -5.27356011E-02 5.85368709E-02 7.23510383E-02 1.84319126E-01 -1.12316735E-01 1.16122943E-01 -2.83529102E-02 -1.24161326E-01 8.38095089E-03 6.16863982E-02 -1.53587987E-02 4.16882213E-02 -7.35193611E-02 2.26378587E-03 1.51496194E-02 -7.38545197E-03 9.75452625E-02 -1.10832437E-01 -2.20876172E-02 -6.92390653E-03 1.68142495E-02 7.52018004E-03 -1.43152335E-01 7.95624634E-02 -5.05592869E-02 5.75092759E-02 6.75969130E-02 1.84925557E-01 -1.12682095E-01 1.16201134E-01 -2.83361273E-02 -1.23752789E-01 8.40049086E-03 6.15672867E-02 -2.05734185E-02 4.35801318E-02 -6.77574564E-02 1.29276685E-03 1.58432797E-02 -8.94071789E-03 1.00756578E-01 -1.08793191E-01 -2.04747767E-02 -2.48500325E-03 1.37418458E-02 -6.09056842E-04 -1.49090870E-01 7.58285147E-02 -4.84173025E-02 5.64499237E-02 6.29833826E-02 1.85054565E-01 -1.13112540E-01 1.16291501E-01 -2.83342291E-02 -1.23291482E-01 8.39471639E-03 6.14363762E-02 -2.56389009E-02 4.55081159E-02 -6.17214901E-02 2.39870574E-04 1.64304803E-02 -1.04026480E-02 1.03926815E-01 -1.06648436E-01 -1.88487581E-02 2.12262445E-03 1.05819415E-02 -8.79157599E-03 -1.54923644E-01 7.19827916E-02 -4.62968266E-02 5.54035365E-02 5.85494720E-02 1.84643446E-01 -1.13450466E-01 1.16357271E-01 -2.83558837E-02 -1.22944414E-01 8.37923557E-03 6.13230802E-02 -3.07149077E-02 4.76024067E-02 -5.54511861E-02 -8.77641659E-04 1.69051761E-02 -1.17438843E-02 1.07094967E-01 -1.04450589E-01 -1.72392077E-02 6.83168458E-03 7.34337405E-03 -1.69853530E-02 -1.60624321E-01 6.80847609E-02 -4.41652054E-02 5.43860246E-02 5.43195431E-02 1.83644396E-01 -1.13540022E-01 1.16355477E-01 -2.84018821E-02 -1.22871303E-01 8.38382788E-03 6.12533160E-02 -3.59672347E-02 4.99648685E-02 -4.90606470E-02 -2.00386478E-03 1.72752161E-02 -1.29314627E-02 1.10269916E-01 -1.02256343E-01 -1.56629722E-02 1.15762704E-02 4.03196278E-03 -2.51754333E-02 -1.66162432E-01 6.42023485E-02 -4.19791802E-02 5.33789311E-02 5.02997113E-02 1.82032564E-01 -1.13292770E-01 1.16257196E-01 -2.84662532E-02 -1.23159388E-01 8.43400873E-03 6.12410516E-02 -4.14873856E-02 5.26319680E-02 -4.27058960E-02 -3.06248494E-03 1.75649972E-02 -1.39338547E-02 1.13422333E-01 -1.00113231E-01 -1.41206229E-02 1.63081379E-02 6.54112850E-04 -3.33758247E-02 -1.71514241E-01 6.03880384E-02 -3.96966404E-02 5.23349426E-02 4.64778623E-02 1.79809109E-01 -1.12726478E-01 1.16063733E-01 -2.85432264E-02 -1.23786715E-01 8.53352350E-03 6.12875002E-02 -4.72364844E-02 5.55578656E-02 -3.65379894E-02 -3.98421546E-03 1.78132088E-02 -1.47284303E-02 1.16491968E-01 -9.80496562E-02 -1.25992724E-02 2.10056658E-02 -2.77885036E-03 -4.16201795E-02 -1.76670953E-01 5.66620748E-02 -3.72867418E-02 5.11926452E-02 4.28277279E-02 1.76998353E-01 -1.11960515E-01 1.15808305E-01 -2.86319505E-02 -1.24629081E-01 8.65960784E-03 6.13826950E-02 -5.30399914E-02 5.86254988E-02 -3.06570874E-02 -4.73198259E-03 1.80647977E-02 -1.53072619E-02 1.19407968E-01 -9.60710220E-02 -1.10805879E-02 2.56715772E-02 -6.24753650E-03 -4.99427331E-02 -1.81641559E-01 5.30083970E-02 -3.47357637E-02 4.98954851E-02 3.93161338E-02 1.73639474E-01 Trajectory Number of geometries I N= 1 1001 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 1 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 Atom Modified Types C N= 8 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 -9.28788316E-03 2.15510295E-03 1.06442247E-03 9.28331190E-03 -2.15122076E-03 -1.06428020E-03 6.16262253E-02 -3.35360534E-02 -6.18259731E-02 2.44083786E-02 -9.56775163E-03 1.66044223E-02 -1.04175932E-01 -7.14506405E-02 -5.61029584E-02 -4.94137004E-02 3.79919527E-02 8.99106296E-02 5.20989711E-02 3.85721704E-02 -2.68194345E-02 1.54606288E-02 3.79864403E-02 3.82331717E-02 Nonadiabatic coupling R N= 24 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 Dipole Moment R N= 3 2.95522883E-01 4.25488315E-01 -1.75108703E-01 Quadrupole Moment R N= 6 1.32347356E+00 -1.14952789E+00 -1.73945675E-01 -2.95158461E-01 -3.67463698E-01 -2.16315896E-01 QEq coupling tensors R N= 48 -2.81654674E-01 1.65301675E-01 1.10934079E-01 1.54811783E-02 -5.65703081E-03 1.70720595E-01 -2.71823387E-01 1.60917685E-01 1.06492050E-01 1.19184395E-02 -4.37721330E-03 1.65331337E-01 3.81608692E-02 2.70044109E-01 2.25237789E-02 2.85619270E-01 -2.97539917E-01 -6.06846481E-02 1.25096700E-01 6.72512175E-02 -1.67067162E-01 -6.97215862E-02 2.32078875E-01 4.19704621E-02 3.04378800E-01 2.37307106E-02 -3.11611461E-01 -1.98249095E-01 2.39414487E-01 7.23266117E-03 -1.24274345E-01 1.24764709E-01 2.39632606E-01 3.99551512E-01 -1.25516478E-01 -1.15358261E-01 2.32082260E-03 -6.23088840E-02 -1.73065983E-02 -5.12227440E-02 -6.00132472E-02 1.49857757E-02 1.37530781E-01 5.44853253E-02 1.29154952E-01 -1.00261515E-01 1.56421012E-01 -2.66685733E-01 ClPar MaxAn I 200 ClPar NIntPar I 4 ClPar NRealPar I 16 ClPar NBits I 30 ClPar LenBitVec I 1 ClPar Read BitMap I N= 200 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 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 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 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 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 ClPar Default BitMap I N= 200 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 ClPar Int Params I N= 800 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 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 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 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1.13000000E-01 1.14000000E-01 1.15000000E-01 1.16000000E-01 1.17000000E-01 1.17000000E-01 1.26000000E-01 1.36000000E-01 1.46000000E-01 1.55000000E-01 1.65000000E-01 1.73000000E-01 1.82000000E-01 1.90000000E-01 1.62000000E-01 1.78000000E-01 1.10000000E-01 1.35000000E-01 1.59000000E-01 1.83000000E-01 2.07000000E-01 2.31000000E-01 6.90000000E-02 9.40000000E-02 1.02000000E-01 1.03000000E-01 1.05000000E-01 1.07000000E-01 1.09000000E-01 1.11000000E-01 1.13000000E-01 1.15000000E-01 1.17000000E-01 1.19000000E-01 1.20000000E-01 1.22000000E-01 1.24000000E-01 1.26000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 1.28000000E-01 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