Cu1CONBOm1 FOpt RB3LYP LANL2DZ Number of atoms I 3 Charge I -1 Multiplicity I 1 Number of electrons I 34 Number of alpha electrons I 17 Number of beta electrons I 17 Number of basis functions I 40 Number of independant functions I 40 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Number of symbols in /Mol/ I 0 Info1-9 I N= 9 25 25 0 0 0 110 2 18 -501 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 402 200000 0 0 -1 0 0 0 0 800000 0 0 1 0 1 1 0 0 1000000 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 720000 810000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of contracted shells I 18 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 48 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.289328093233889E+00 SCF Energy R -3.094547487937671E+02 Total Energy R -3.094547487937671E+02 RMS Force R 1.047649879163393E-04 RMS Density R 3.463016092387922E-09 Atomic numbers I N= 3 29 6 8 Nuclear charges R N= 3 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 9 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -2.95825501E+00 -1.93477526E-02 1.24746470E+00 -1.51042086E+00 -1.78571223E+00 1.02731745E+00 Atom Types C N= 3 Int Atom Types I N= 3 0 0 0 Force Field I 0 MM charges R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 3 63 12 16 Real atomic weights R N= 3 6.29295992E+01 1.20000000E+01 1.59949146E+01 Atom residue info I N= 3 0 0 0 Atom fragment info I N= 3 0 0 0 Atom residue num I N= 3 0 0 0 Nuclear spins I N= 3 3 0 0 Nuclear ZEff R N= 3 -1.76900000E+01 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 3 -2.20000000E+01 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 2.22330000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 3 -1 -1 -1 Constraint Structure R N= 9 -4.15618996E+00 2.18640369E+00 -1.73883339E+00 -2.88831789E+00 -3.45366348E-02 9.38256584E-01 -1.53788558E+00 -1.79495448E+00 1.21348386E+00 ONIOM Charges I N= 16 -1 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= 3 1 1 1 Atom Modifiers I N= 3 0 0 0 Atom Modified Types C N= 3 Int Atom Modified Types I N= 3 0 0 0 Link Atoms I N= 3 0 0 0 Atom Modified MM Charges R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 12 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 MxBond I 2 NBond I N= 3 1 2 1 IBond I N= 6 2 0 1 3 2 0 RBond R N= 6 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 Shell types I N= 18 0 0 0 1 1 1 -2 -2 0 0 0 1 1 0 0 0 1 1 Number of primitives per shell I N= 18 3 4 1 3 1 1 4 1 7 2 1 4 1 7 2 1 4 1 Shell to atom map I N= 18 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 Primitive exponents R N= 48 8.17600000E+00 2.56800000E+00 9.58700000E-01 8.17600000E+00 2.56800000E+00 9.58700000E-01 1.15300000E-01 3.96000000E-02 2.56300000E+01 3.16600000E+00 1.02300000E+00 8.60000000E-02 2.40000000E-02 4.13400000E+01 1.14200000E+01 3.83900000E+00 1.23000000E+00 3.10200000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 7.81700000E+03 1.17600000E+03 2.73200000E+02 8.11700000E+01 2.71800000E+01 9.53200000E+00 3.41400000E+00 9.53200000E+00 9.39800000E-01 2.84600000E-01 3.51800000E+01 7.90400000E+00 2.30500000E+00 7.17100000E-01 2.13700000E-01 Contraction coefficients R N= 48 -4.21025989E-01 7.38592381E-01 5.52569186E-01 1.78766454E-01 -3.59227208E-01 -4.70482380E-01 1.08074072E+00 1.00000000E+00 -4.89173002E-02 6.27285402E-01 4.71618802E-01 1.00000000E+00 1.00000000E+00 4.65424016E-02 2.22782408E-01 4.53905916E-01 5.31476918E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.17600033E-03 8.96800252E-03 4.28680121E-02 1.43930040E-01 3.55630100E-01 4.61248130E-01 1.40206039E-01 -1.54153074E-01 1.05691451E+00 1.00000000E+00 1.95800005E-02 1.24200003E-01 3.94714010E-01 6.27376016E-01 1.00000000E+00 Coordinates of each shell R N= 54 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -2.95825501E+00 -1.93477526E-02 1.24746470E+00 -2.95825501E+00 -1.93477526E-02 1.24746470E+00 -2.95825501E+00 -1.93477526E-02 1.24746470E+00 -2.95825501E+00 -1.93477526E-02 1.24746470E+00 -2.95825501E+00 -1.93477526E-02 1.24746470E+00 -1.51042086E+00 -1.78571223E+00 1.02731745E+00 -1.51042086E+00 -1.78571223E+00 1.02731745E+00 -1.51042086E+00 -1.78571223E+00 1.02731745E+00 -1.51042086E+00 -1.78571223E+00 1.02731745E+00 -1.51042086E+00 -1.78571223E+00 1.02731745E+00 Alpha Orbital Energies R N= 40 -1.87951476E+01 -1.00102467E+01 -4.05331482E+00 -2.58439067E+00 -2.58435039E+00 -2.58297251E+00 -9.25205435E-01 -5.59416192E-01 -2.67846436E-01 -2.42876352E-01 -1.47013503E-01 -6.58893755E-02 -5.65678736E-02 -5.64314683E-02 -5.45872310E-02 -5.45390228E-02 -5.02576122E-02 1.09803682E-01 1.59970641E-01 2.52237873E-01 4.36725521E-01 7.07697089E-01 7.44973100E-01 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 Alpha MO coefficients R N= 1600 -5.87958835E-04 -1.96706642E-04 -7.43824995E-05 -1.38434136E-05 6.31391209E-05 -1.94788591E-04 9.84944742E-04 -1.01870580E-03 -9.28529856E-04 3.60336642E-04 -3.73290395E-04 -3.37132818E-04 -7.23835440E-04 3.08161726E-04 -2.16494281E-04 -1.73205150E-04 -5.17909144E-04 -2.58989515E-04 1.10260774E-04 -7.74620109E-05 -6.19730886E-05 -1.85308747E-04 2.69818196E-03 -1.92122694E-03 -8.33054985E-03 -6.38770143E-03 7.79519307E-03 9.62041973E-04 -6.29872868E-03 7.63575533E-03 1.16516190E-03 1.01968534E+00 -5.31213564E-02 -5.03373362E-02 -1.33490114E-03 1.62758537E-03 2.07230197E-04 -2.85709859E-03 3.46594706E-03 5.18406633E-04 -1.56183103E-04 -4.50576083E-03 -3.67945563E-03 4.21041639E-04 -8.04159715E-04 1.17262545E-03 -3.03881062E-03 5.23119400E-03 -6.02511484E-03 -1.11640086E-03 1.92281977E-03 -2.21768056E-03 -4.90269679E-04 -7.72149034E-04 1.32382582E-03 3.56540075E-04 5.60933543E-04 -1.75419300E-04 -2.76276199E-04 4.73667062E-04 1.27570627E-04 2.00702947E-04 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3.44022738E-01 1.22754872E-01 -6.45565140E-02 1.15466744E-01 -1.66848052E-01 1.01597967E-02 -1.02802751E-02 -5.23365738E-01 5.52019148E-03 1.53570103E-02 -3.47347450E-02 -1.65698164E-02 1.01041324E+00 2.85641087E-02 9.67986620E-03 -1.61213399E-02 -1.64687048E-01 8.89495316E-01 1.93004823E-02 3.64640350E-03 -1.94922358E-01 -8.23262760E-02 -1.32543921E-01 -3.11240705E-01 4.76987445E-03 9.74329987E-02 -4.13168299E-01 -1.50915850E-02 -1.39803816E-02 2.38132155E-03 1.80335100E-01 -8.37372741E-02 8.35559705E-02 -3.50169866E-02 -7.18169749E-02 3.48203898E-01 -1.75010180E-02 2.47710224E-02 1.12013257E-02 2.98952733E-01 -3.87180995E-01 7.72684804E-02 -1.40991332E-01 1.40340223E-01 9.53313012E-02 -3.55323059E-02 4.44805391E-03 1.93855831E-02 2.57813512E-03 5.52593069E-01 7.18289798E-02 5.41869766E-02 -1.10938999E-01 -2.37919610E-02 -1.01658461E+00 1.70562835E-02 1.46149202E-01 -7.44430421E-01 -1.32008896E-03 -2.40967665E-03 8.62921005E-02 -2.25813615E-01 8.25594862E-02 2.01514982E-01 -2.64733371E-03 -9.39818867E-02 4.00227811E-01 -2.66263189E-02 2.85965972E-02 -3.34304267E-02 1.02779032E-02 4.40635311E-02 6.48981522E-02 -3.34919751E-01 -6.98544719E-01 5.51559490E-01 5.77037491E-03 -2.31066822E-04 -3.86282632E-02 -4.10950333E-02 4.02802183E-03 1.06584421E-01 4.52773394E-05 -2.47248271E-02 -1.24270196E-01 5.17862690E-01 4.31471847E-04 9.84497004E-02 9.62195040E-03 1.19077063E-02 -9.62014087E-01 5.52778527E-03 -1.84745786E-01 -3.37981402E-02 -4.42188881E-02 1.83228970E-03 -1.39202442E-02 -1.66445632E-01 -2.04587981E-02 3.57043206E-02 -7.99786648E-02 -2.35405035E-01 4.75944363E-01 3.22499132E-02 -1.57575708E-03 -1.50307259E-01 4.99540631E-01 -1.35596025E-02 4.11992705E-02 -2.35213173E-02 -6.35114469E-02 -3.80342143E-02 1.01188814E-01 -1.03746604E-01 -2.34624277E-01 5.21626322E-02 4.16418035E-03 4.01633781E-03 -1.95193962E-02 -1.62279550E-01 5.24653901E-02 2.70011694E-02 -1.09112389E-01 9.00304758E-02 -6.05106510E-02 -3.13651462E-02 5.64320734E-01 2.59751173E-02 -2.46064547E-04 -1.03876737E-02 5.43416604E-02 -1.04945975E+00 -1.17658300E-02 -3.56169689E-03 6.29091496E-02 -9.73649757E-03 -9.03465679E-02 5.98880476E-01 1.86797127E-02 -1.62080619E-02 -9.54499120E-02 3.92420282E-01 2.48324027E-02 -1.35379099E-01 3.73416655E-03 1.19874401E-01 -4.49170162E-01 2.88451548E-02 7.86385559E-03 1.33104930E-02 -3.63714793E-02 -1.95720617E-01 -7.56435408E-03 3.86264734E-02 4.91620069E-02 3.23791365E-02 -6.45801470E-03 8.98651188E-03 -3.73385774E-03 -9.96620149E-02 9.49451691E-02 1.28574521E-01 -3.63638249E-02 3.46078090E-02 4.70620610E-02 3.96591697E-02 -2.47607834E-02 2.13898756E-02 1.09146966E-02 2.64999848E-02 1.41901164E-02 -8.85944918E-03 7.65333278E-03 3.90529646E-03 9.48173831E-03 -2.84596188E-03 1.49639183E-01 1.60344729E+00 3.17486841E-01 -3.90416074E-01 -3.51564001E-02 7.27848797E-01 -8.79555436E-01 -1.46516594E-01 -8.14377095E-02 1.89880539E+00 -3.56346552E+00 1.86497369E-01 -2.25346964E-01 -3.76190851E-02 3.91510343E-01 -4.79266026E-01 -5.26642185E-02 Total SCF Density R N= 820 2.00932039E+00 1.72203872E-02 4.38458233E-01 -1.13512281E-03 4.63531570E-01 5.30080136E-01 -1.47525906E-03 -6.19653306E-03 3.27273663E-04 1.99143589E+00 2.27842299E-03 8.61774992E-03 -3.21471855E-03 -4.73413879E-04 1.99232667E+00 -1.81441235E-03 -3.56334051E-03 1.19373831E-02 9.38897583E-04 -2.11903322E-03 1.99523636E+00 -1.20216342E-03 4.61534773E-03 1.17275158E-03 3.33542351E-02 2.68224876E-03 -3.68014819E-03 2.07409353E-03 2.19203069E-03 -6.80628273E-03 -6.39229496E-04 2.75182650E-03 2.95830487E-02 7.50946716E-03 -2.41800244E-03 5.99816346E-03 -2.90512825E-03 4.30274821E-03 -3.54734165E-03 -3.97566512E-03 7.88011871E-03 2.25067369E-02 3.37355967E-03 -9.28915535E-03 2.22893924E-02 -2.65558183E-04 -5.02988064E-02 -5.44785323E-02 -1.21316367E-02 3.11125607E-04 -1.89514003E-03 3.28800767E-04 -2.14888536E-03 5.99034662E-03 8.66521532E-03 4.91716046E-04 1.00544178E-01 1.09740174E-01 -2.81915484E-04 -1.27726136E-02 3.78044380E-03 -1.19958598E-03 4.07217801E-03 -1.20373957E-02 -1.54761858E-02 3.18249361E-02 -6.73678156E-04 -1.59156589E-01 -1.75966138E-01 6.29298772E-04 6.10625000E-04 -1.82015493E-02 1.94918440E-03 -6.96293176E-03 1.89582958E-02 2.44714044E-02 -4.88441188E-02 7.80395117E-02 -2.71536712E-03 -2.30558108E-02 -5.86038369E-02 -3.03206349E-04 -3.14100243E-03 5.84455980E-03 -3.67855660E-03 2.19741694E-02 -5.70847171E-02 -7.17413459E-03 1.51439858E-02 -6.08827946E-02 1.51563824E+00 3.90682366E-04 -3.64434843E-02 -9.44048410E-02 -5.37338372E-03 2.52874365E-04 -2.06279874E-03 -2.41079010E-03 2.04655891E-02 -1.94701774E-02 -2.06251984E-02 1.38580064E-03 -1.09081932E-02 -1.82662032E-02 1.47964917E+00 -6.98691602E-05 6.15490206E-02 1.59150990E-01 3.64713675E-04 -4.82914515E-03 -7.41509932E-04 1.88786549E-02 -2.77548120E-02 5.20973687E-02 5.38282656E-03 -3.13489104E-02 3.39858632E-02 1.52519399E-02 2.60454043E-02 1.45123212E+00 -6.99427141E-04 1.58955850E-02 4.12306759E-02 -1.67902729E-03 -2.90066947E-03 -1.47848509E-05 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1.26185789E-03 1.22916307E-02 4.48167795E-02 8.67099096E-04 -2.58918190E-03 1.23933954E-03 6.17479951E-03 -8.85965123E-03 1.62753988E-02 2.55681781E-03 -1.19139993E-02 1.34263440E-02 6.53794055E-03 9.16430281E-03 4.80022992E-01 -9.36459791E-03 -7.32889572E-03 2.40516934E-03 2.83228298E-03 1.59189129E-01 6.37531360E-05 3.29440718E-03 1.18032845E-02 -2.04363861E-04 -1.01159080E-03 3.93861232E-04 3.00910413E-03 -1.06118328E-03 3.18444461E-03 -2.26341842E-03 -5.67112255E-03 1.40309769E-03 -5.52248893E-04 -1.63168501E-03 -1.03272115E-02 5.01474148E-01 -8.30333260E-04 -1.16168474E-04 -8.04010959E-05 -2.98521023E-03 1.66693779E-01 -6.42772324E-04 5.47009270E-03 1.80021468E-02 6.90533015E-04 -5.04041736E-04 1.03389734E-03 1.54014640E-03 -3.86667458E-03 1.52401450E-03 4.83613987E-03 -2.70813156E-03 5.45750500E-04 1.10014874E-03 9.96474244E-03 -8.67199854E-03 -1.29238603E-03 5.01101783E-01 -4.38061754E-06 2.97865288E-03 -2.57468948E-03 -5.22868254E-04 1.66122991E-01 6.66553595E-03 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1.99557011E-02 -2.37313490E-02 -8.05027700E-03 -1.48174010E-02 -2.28933627E-01 4.66162531E-01 6.26151458E-01 2.75293206E-03 -1.27793870E-02 1.76556742E-02 9.29822150E-04 -1.31038976E-02 2.18786758E-02 -2.28982593E-03 2.35006549E-02 -5.89802571E-02 -1.20662699E-02 3.59432951E-02 -4.63087423E-02 2.19178229E-02 7.17855377E-02 3.65369367E-02 4.81429145E-02 -2.34891039E-02 2.92924221E-03 2.33227265E-02 1.38715715E-02 1.71185268E-02 -9.14419702E-03 3.30887788E-02 -4.82283292E-02 -2.35205585E-01 4.13654557E-01 -5.10505322E-03 6.97057482E-02 2.43540601E-02 -9.17369805E-03 1.26095015E-02 -2.76837152E-02 1.09759229E-02 -2.44295958E-02 6.82821982E-02 1.69213219E-02 -2.13704019E-02 3.41249561E-02 3.06958061E-02 6.97095370E-02 4.01526125E-03 3.08607418E-02 -3.33190720E-02 1.35797172E-02 2.36811031E-02 -8.86678748E-04 1.10610804E-02 -1.02897205E-02 -3.71578217E-02 5.23080790E-02 2.65260234E-01 -1.53811346E-01 4.69667656E-01 7.01430569E-03 -2.28440242E-01 -1.98059679E-01 5.14698354E-03 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-4.76140927E-03 3.06653193E-02 -2.19371813E-02 6.35997182E-03 -7.64372929E-02 -4.14935630E-03 -3.43937061E-02 4.76020681E-02 -4.16491657E-03 -2.49459157E-02 -7.30372895E-04 -1.06260217E-02 1.28701830E-02 -7.46946877E-02 1.93226811E-01 -4.67877655E-02 4.91519339E-01 -1.54172724E-01 -6.28852041E-02 2.60046299E-03 9.09993415E-02 -2.12123799E-02 2.45108674E-02 -4.22372187E-02 -1.80939761E-01 -1.86099690E-02 8.15847878E-01 1.48250351E-02 1.65296872E-01 2.33719826E-01 1.06587412E-02 -2.07582640E-02 2.31947386E-02 -1.99118518E-02 3.15310919E-02 -2.14746942E-02 -3.15344316E-02 6.56561717E-02 -9.14012533E-02 1.55707004E-02 5.77751401E-02 -1.21056933E-01 -4.60403184E-02 -6.18377324E-02 1.65316245E-02 2.59231344E-02 -5.35766961E-02 -1.70719915E-02 -2.01750494E-02 2.44018945E-03 3.31627955E-03 -9.78509530E-02 8.21032641E-02 -6.97911765E-02 3.06449084E-01 3.37626367E-02 -2.67951319E-02 2.28431789E-02 2.58540644E-03 -2.96966682E-03 -2.48275062E-02 -1.80027857E-02 -8.19864606E-03 9.21727131E-01 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-3.57739881E-03 -1.17483161E-02 5.97041716E-03 2.83654539E-02 -3.71476934E-03 3.07694784E-02 -7.12192842E-02 -9.53795741E-02 6.52812129E-02 2.72664726E-01 -1.62801079E-02 4.31864921E-02 1.05592267E-01 8.80299890E-03 1.27195331E-01 1.58981658E-01 8.14284609E-03 -1.48906453E-02 1.66495648E-02 -9.34582729E-03 1.54705914E-02 -1.35229163E-02 -2.14763259E-02 4.44414392E-02 -6.49794240E-02 2.21924640E-02 4.11923149E-02 -9.06182085E-02 -2.87421060E-02 -2.59040834E-02 1.20803228E-02 1.72257367E-02 -3.66473111E-02 -1.05145780E-02 -8.64374258E-03 6.44286614E-03 -1.24300231E-02 -6.97607776E-02 3.73408769E-02 -2.35068664E-02 9.27020364E-02 2.17269297E-02 -1.68448922E-02 -9.46206284E-03 2.42657100E-03 -4.73783947E-03 -1.08038503E-02 -3.62182984E-03 -1.39094154E-02 4.29406982E-01 -1.16570176E-03 -1.06470773E-02 2.08889150E-01 Cartesian Gradient R N= 9 5.80855796E-05 6.86648892E-06 6.87404944E-06 9.14735832E-05 -1.80899845E-04 -3.12006683E-05 -1.49559163E-04 1.74033356E-04 2.43266189E-05 Dipole Moment R N= 3 3.69655738E+00 -1.59723191E+00 1.68779000E+00 QEq coupling tensors R N= 18 1.31369225E-01 5.48370359E-02 -1.53367355E-02 -2.23515267E-01 3.39312157E-01 -1.16032489E-01 -7.85760232E-02 -4.68605395E-01 8.91941333E-02 -1.52275711E-01 8.09184281E-02 -1.06181100E-02 -3.69779270E-01 -1.24934793E-01 -3.22351274E-01 -1.56916192E-01 -8.25996293E-02 6.92130544E-01 Mulliken Charges R N= 3 -7.13252165E-01 -4.81155510E-02 -2.38632284E-01 NPA Charges R N= 3 -5.71960959E-01 1.51756470E-01 -5.79795512E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 9 Opt point 1 Results for each geome R N= 14 6.01347002-154 6.01347002-154 -3.09452015E+02 0.00000000E+00 -3.09454500E+02 0.00000000E+00 -3.09454657E+02 0.00000000E+00 -3.09454741E+02 0.00000000E+00 -3.09454746E+02 0.00000000E+00 -3.09454749E+02 0.00000000E+00 Opt point 1 Geometries R N= 63 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 -4.14979044E+00 2.18719250E+00 -1.77640203E+00 -2.91505447E+00 -2.00632821E-02 1.01956960E+00 -1.51754853E+00 -1.81021665E+00 1.16973948E+00 -4.11309041E+00 2.15522827E+00 -1.83651630E+00 -2.96300304E+00 -3.20763716E-03 1.20413579E+00 -1.50629999E+00 -1.79510805E+00 1.04528757E+00 -4.10835925E+00 2.15106635E+00 -1.84409020E+00 -2.96435525E+00 -6.92607029E-03 1.22719436E+00 -1.50967893E+00 -1.78722770E+00 1.02980288E+00 -4.10770776E+00 2.15263692E+00 -1.85425912E+00 -2.96163017E+00 -1.48304049E-02 1.24627655E+00 -1.51305552E+00 -1.78089394E+00 1.02088962E+00 -4.11005554E+00 2.15626131E+00 -1.85713793E+00 -2.96014922E+00 -1.67525774E-02 1.24654267E+00 -1.51218868E+00 -1.78259616E+00 1.02350231E+00 -4.11371757E+00 2.16197255E+00 -1.86187510E+00 -2.95825501E+00 -1.93477526E-02 1.24746470E+00 -1.51042086E+00 -1.78571223E+00 1.02731745E+00 Opt point 1 Gradient at each geome R N= 63 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 -2.57243759E-04 -1.55434686E-03 7.99988355E-03 8.90134039E-03 -7.74405585E-03 -1.46273579E-02 -8.64409663E-03 9.29840270E-03 6.62747438E-03 2.02230698E-04 -6.28085640E-04 1.90039240E-03 -8.88235268E-03 1.15784215E-02 -2.12399041E-03 8.68012198E-03 -1.09503359E-02 2.23598006E-04 3.67407625E-04 -6.72760874E-04 1.23262425E-03 -5.76012039E-03 7.34929733E-03 -8.06628354E-04 5.39271277E-03 -6.67653646E-03 -4.25995892E-04 3.73099200E-04 -5.02762475E-04 4.93044465E-04 -2.52856911E-04 2.98106735E-04 -2.25938702E-04 -1.20242289E-04 2.04655740E-04 -2.67105763E-04 2.52553317E-04 -3.08419847E-04 3.11082283E-04 1.12696353E-04 -1.68665112E-04 -1.95714298E-04 -3.65249670E-04 4.77084959E-04 -1.15367985E-04 5.80855796E-05 6.86648892E-06 6.87404944E-06 9.14735832E-05 -1.80899845E-04 -3.12006683E-05 -1.49559163E-04 1.74033356E-04 2.43266189E-05 Optimization Number of geometries I N= 1 7