Cu1CONBOTm2 FOpt UB3LYP LANL2DZ Number of atoms I 3 Charge I -2 Multiplicity I 2 Number of electrons I 35 Number of alpha electrons I 18 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 19 19 0 0 0 110 2 18 -501 Num ILSW I 100 ILSW I N= 100 1 0 0 0 2 0 0 0 0 0 402 200000 4 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 2.288358206170058E+00 SCF Energy R -3.092979370358156E+02 Total Energy R -3.092979370358156E+02 S**2 R 7.529949427243849E-01 S**2 after annihilation R 7.500028665057673E-01 RMS Force R 3.609983181874115E-06 RMS Density R 8.826851230621966E-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 6.20366528E-02 4.74057792E-35 -6.42089554E-02 -1.61559077E-01 -1.09382167E-36 3.80351797E+00 1.53081495E+00 -4.63119579E-35 5.38292484E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 ONIOM Charges I N= 16 -2 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= 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 6.20366528E-02 4.74057792E-35 -6.42089554E-02 6.20366528E-02 4.74057792E-35 -6.42089554E-02 6.20366528E-02 4.74057792E-35 -6.42089554E-02 6.20366528E-02 4.74057792E-35 -6.42089554E-02 6.20366528E-02 4.74057792E-35 -6.42089554E-02 6.20366528E-02 4.74057792E-35 -6.42089554E-02 6.20366528E-02 4.74057792E-35 -6.42089554E-02 6.20366528E-02 4.74057792E-35 -6.42089554E-02 -1.61559077E-01 -1.09382167E-36 3.80351797E+00 -1.61559077E-01 -1.09382167E-36 3.80351797E+00 -1.61559077E-01 -1.09382167E-36 3.80351797E+00 -1.61559077E-01 -1.09382167E-36 3.80351797E+00 -1.61559077E-01 -1.09382167E-36 3.80351797E+00 1.53081495E+00 -4.63119579E-35 5.38292484E+00 1.53081495E+00 -4.63119579E-35 5.38292484E+00 1.53081495E+00 -4.63119579E-35 5.38292484E+00 1.53081495E+00 -4.63119579E-35 5.38292484E+00 1.53081495E+00 -4.63119579E-35 5.38292484E+00 Alpha Orbital Energies R N= 40 -1.86568889E+01 -9.87851158E+00 -3.92570834E+00 -2.46004504E+00 -2.45415140E+00 -2.45351520E+00 -7.77666677E-01 -4.24757472E-01 -1.35692965E-01 -1.54596531E-02 -8.07637002E-03 7.40728363E-02 7.41313266E-02 7.44977745E-02 7.88030086E-02 8.30662834E-02 8.64982714E-02 1.55859908E-01 2.16909561E-01 2.25496850E-01 2.84968585E-01 4.42750197E-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 1.00000000E+03 Beta Orbital Energies R N= 40 -1.86549502E+01 -9.87776703E+00 -3.92593131E+00 -2.46055048E+00 -2.45430571E+00 -2.45358079E+00 -7.76958140E-01 -4.18410444E-01 -1.30499809E-01 -9.58372032E-02 -8.23851699E-03 7.25322094E-02 7.37229891E-02 7.40915223E-02 7.41757521E-02 7.79105368E-02 8.35240418E-02 2.29926718E-01 2.53305477E-01 2.86449488E-01 2.97704636E-01 4.49856468E-01 8.22252511E-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 -1.13737142E-03 -9.09584582E-04 -3.17582289E-04 1.20382097E-04 -3.81261567E-15 -3.56296729E-04 1.45128994E-03 1.55324427E-16 -7.01181614E-05 1.22223444E-03 4.93863192E-16 7.19204397E-04 1.13507617E-04 9.32078499E-04 -5.57897640E-16 -4.02219200E-05 -5.33366986E-17 4.04894875E-05 3.32483244E-04 3.65384101E-16 -1.43476268E-05 -2.19469893E-16 2.61393176E-03 -1.90254675E-03 -7.71054339E-03 -7.03779265E-03 4.25296020E-16 -6.55335477E-03 -7.76962458E-03 5.96992491E-20 -7.41767896E-03 1.01957931E+00 -5.24448726E-02 -5.06741425E-02 -1.51433795E-03 -8.43840173E-16 -1.33435955E-03 -3.33502762E-03 -1.06747654E-16 -2.85520555E-03 -2.48323130E-04 -5.21755321E-03 -4.44008144E-03 -1.23983780E-04 1.58147535E-15 1.41953942E-03 -3.82581210E-04 2.34252753E-16 -7.81663613E-03 -7.02846881E-04 -1.86135189E-16 -5.17610230E-03 -2.34172776E-03 -6.61649219E-05 -1.24230789E-16 5.44496949E-05 -3.06740194E-16 -8.35321535E-04 -2.36017974E-05 -2.44624926E-16 1.94228396E-05 -8.73292364E-18 1.01499935E+00 -3.30702393E-02 -3.01080319E-02 5.45606280E-03 -2.79648844E-16 4.61219971E-03 5.70805087E-03 -3.13739171E-16 -3.49934289E-04 4.26714886E-03 -6.95323861E-03 -1.21027973E-02 1.85838098E-02 -6.19535881E-19 1.71974582E-02 1.38474765E-02 -1.12795535E-16 1.39065270E-02 1.00731778E+00 -1.13479463E-02 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1.13339908E-16 6.60913072E-02 -5.10544511E-02 -5.46809071E-01 2.30374022E-16 -5.55763366E-04 1.26977191E-16 1.18278859E-01 1.04853634E+00 -3.83081469E-16 -7.55115412E-03 -2.16859282E-16 6.11952501E-03 2.04747593E-02 -4.44324390E-01 -4.72924864E-02 -2.73162718E-17 -4.96144788E-02 -5.62255455E-01 -9.46755798E-17 -4.33364686E-01 -3.59375051E-03 -2.40998014E-01 8.06822015E-01 -2.15016368E-02 8.03759446E-18 -5.36563450E-02 -1.08301378E-01 1.17142074E-16 -2.64405277E-02 5.59364660E-01 9.12924192E-01 6.15536820E-01 -2.96979846E-03 -9.23944139E-17 8.36613136E-02 -1.23859310E-01 6.84777991E-16 1.05393424E+00 -5.19560096E-02 1.58722241E-16 9.31992463E-02 1.05301591E-01 -2.23522049E-02 3.82549771E-16 -9.32426404E-04 2.72803671E-16 3.75623027E-02 -7.97329152E-03 -6.51266327E-16 -3.32607346E-04 -4.72580431E-16 -4.88073005E-02 1.62476705E+00 -3.15725585E+00 -3.85565029E-01 4.33698136E-16 -4.95726019E-01 1.44574148E-01 -2.85913275E-16 1.39258931E+00 -5.11978884E-03 3.58894833E-02 2.62424902E-01 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-6.87965759E-17 1.59659701E-01 8.05560702E-04 2.57476131E-03 3.39290626E-03 3.06783056E-04 4.39614465E-16 7.72998693E-04 -2.92946897E-04 -4.04711440E-17 -5.91094817E-04 8.15151263E-04 2.20790687E-17 -1.47562895E-03 -1.94500271E-04 1.60367955E-03 2.42408750E-16 5.02600599E-01 2.74162154E-18 -4.02572934E-04 1.25532768E-03 1.47847734E-16 1.64559194E-01 -2.85448844E-16 -6.84256058E-17 1.12905111E-17 3.16515250E-17 3.24755219E-04 -3.67802002E-16 5.56138282E-17 -8.51484284E-04 -2.45647827E-16 -1.25620754E-16 1.73446147E-03 2.45306439E-16 1.04559046E-16 -1.78403392E-16 2.17716786E-03 -7.18561992E-17 5.02652961E-01 3.91653938E-17 -6.10129790E-17 1.18484363E-03 -2.23295431E-17 1.64589680E-01 7.65724810E-03 -1.69481249E-02 3.63456449E-02 -3.23516005E-03 -9.81721166E-17 1.91923731E-02 1.11565928E-03 -1.52047175E-16 -1.96722605E-02 9.07498761E-03 2.69987210E-16 -3.62513916E-02 -5.47701868E-03 -6.50957460E-03 2.20117769E-16 9.68070456E-04 6.14527800E-17 -6.24752769E-03 -2.07492634E-03 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-3.06528503E-04 -8.70896982E-17 4.94227366E-04 -1.79036306E-03 6.44376991E-17 4.82441467E-03 1.20887493E-03 1.45438965E-03 -1.34806241E-16 1.89551010E-04 -1.45097745E-16 5.33965336E-04 4.31880974E-04 -3.00549632E-17 -1.14590214E-04 -7.18839245E-17 -8.33601004E-04 2.20578487E-03 1.14692326E-03 -4.95667570E-03 -8.86678526E-17 3.04706243E-03 -3.18418061E-03 3.73081035E-16 3.92433840E-16 4.40186672E-16 -3.50011410E-16 -3.63996320E-03 1.43474979E-16 1.03721413E-16 -2.78076480E-03 4.46972677E-17 -5.02587384E-16 9.70873777E-02 -2.93497624E-16 4.21039802E-16 1.01353451E-16 4.56400488E-04 -3.66485844E-17 2.26129512E-04 1.41522676E-16 5.06289134E-17 1.07669222E-03 -4.90273822E-18 -1.52681827E-04 -1.43989291E-16 -6.26350560E-17 -3.16947878E-16 4.04170885E-16 2.29590081E-02 -2.71541827E-16 1.61429744E-16 1.19269734E-02 -2.14982313E-06 1.16805739E-02 1.73600940E-02 -2.62937727E-04 5.58396476E-16 5.23875015E-04 1.19174787E-04 -1.56363562E-17 2.23143333E-03 1.60331733E-03 -3.26424324E-16 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2.57539723E-04 5.91763713E-05 3.60816836E-17 -2.38924567E-05 7.28382951E-17 2.01030100E-04 8.89368838E-05 -1.72846487E-16 2.06878003E-05 -1.21157473E-16 -3.96006729E-05 1.53647859E-05 -1.21049838E-03 -8.49296791E-04 -5.76128887E-17 5.38179861E-05 -1.02056206E-03 1.59647938E-16 1.29422807E-04 -6.01349073E-04 2.15609850E-03 1.76019975E-04 -1.51587752E-03 -1.52368428E-03 1.32309409E-05 2.80137236E-16 1.94301944E-04 2.81562867E-04 -2.83188402E-17 -3.04314569E-04 -4.41509373E-04 6.22170793E-16 7.96446418E-04 7.41039242E-04 3.26670455E-05 1.06722357E-17 2.07874993E-05 1.27867304E-16 3.07491529E-04 8.91493633E-05 -1.72265171E-16 6.73571935E-05 -8.83089958E-17 7.85377511E-04 -1.91962170E-03 -2.51933882E-03 -1.13662167E-03 9.95106992E-17 8.93643595E-04 -1.31029354E-03 1.90975629E-16 4.57623534E-05 -4.77220111E-04 1.33110993E-03 1.54961331E-03 3.77001870E-04 4.71505595E-03 -2.89540135E-03 -2.50940090E-04 -5.84134312E-16 -5.28001883E-04 6.28931821E-04 1.25838005E-16 -4.15246453E-04 2.02372202E-03 -2.17259307E-16 -4.24238255E-03 -1.76990573E-03 -1.02738795E-03 5.76271721E-17 -9.45865844E-05 -9.54765719E-17 -7.83984386E-04 -2.06392871E-04 -3.34700126E-17 8.78858962E-05 -8.00434663E-17 2.02901282E-04 -9.98588517E-04 8.39843328E-04 4.81552880E-03 -7.28085479E-17 -4.52988648E-03 3.01071705E-03 -3.60531098E-17 -5.51521567E-03 -1.88482402E-04 4.36796299E-04 1.40807709E-03 -2.66137527E-03 1.96084883E-16 -3.12916207E-16 -4.21534722E-16 -5.75007201E-16 7.46736680E-03 4.47351356E-16 1.01521430E-16 6.85899346E-03 6.02526768E-17 7.80539936E-16 -2.01674490E-01 6.62256264E-17 -9.66490514E-17 1.19246651E-16 9.93228259E-03 -2.70418388E-16 -1.54283889E-03 -7.96336000E-17 6.40238890E-17 1.50896916E-03 -1.46406046E-16 -1.93534342E-04 -5.86802039E-18 1.76494249E-16 5.50295601E-16 -1.06471661E-16 -4.90682423E-02 -4.07887437E-17 -7.06182501E-17 -2.66384378E-02 9.90613471E-17 9.86092200E-17 -1.37569907E-16 -2.23057463E-16 3.41204403E-16 6.39325113E-02 -5.59314345E-04 -6.07743899E-03 -4.75708094E-04 2.64065548E-04 -3.76850824E-16 1.18194670E-04 -4.50756812E-04 -1.68779800E-16 7.25359506E-04 -2.10619131E-03 9.34047181E-17 5.83172550E-03 1.46988206E-03 1.14408181E-03 2.75765364E-19 3.58928934E-04 4.53146884E-17 6.27119808E-04 3.16270263E-04 -6.17457296E-17 -1.44355910E-04 4.99081480E-17 -4.85699744E-04 1.41233862E-03 4.12961020E-06 -4.90976958E-03 4.45298913E-17 3.16537580E-03 -3.32754308E-03 -3.45135680E-18 3.31899617E-03 1.92224883E-04 -5.15641279E-04 -5.29207885E-04 3.79504597E-03 -2.22736332E-16 -2.19328055E-03 2.79364082E-04 3.82791200E-03 -6.96923436E-04 -1.86035998E-04 -2.55728203E-16 -2.33181480E-04 4.18526152E-04 7.79514014E-17 -3.40757683E-04 1.41377194E-03 -4.07885262E-16 -3.77567953E-03 -6.28225041E-04 -8.95165833E-04 1.75762871E-17 5.18098231E-05 2.24730664E-16 -2.95737593E-04 -2.06445126E-04 -3.16738278E-17 1.29731305E-04 4.58228079E-17 1.33005769E-04 -5.39539212E-04 6.86295409E-05 3.74269289E-03 -6.41782072E-17 -2.55529739E-03 2.16116427E-03 -7.28828716E-17 -3.30533463E-03 1.46160188E-04 -1.99318760E-04 -1.02919371E-05 -3.37402566E-03 3.10251212E-16 2.16094487E-03 -2.60088018E-03 -2.74257280E-16 -1.08485252E-16 -1.12427171E-16 8.65122843E-16 5.66216122E-03 -5.17618571E-16 2.28025346E-17 4.83308312E-03 1.44088592E-17 6.77965965E-16 -1.50643114E-01 -1.26140462E-16 1.52225057E-16 3.47780235E-17 7.79178418E-03 -1.86699567E-16 -1.04700206E-03 4.34570387E-17 1.67817332E-17 1.23490676E-03 -9.50710926E-17 -9.31315933E-05 -1.24836586E-16 1.15723159E-16 3.06240573E-16 -2.05778895E-16 -4.07048138E-02 1.45825105E-16 -4.23046935E-17 -2.01686304E-02 1.19927302E-16 -7.32514825E-17 -1.36125872E-16 -2.08169392E-16 -2.35876665E-16 3.68508492E-02 2.54177523E-16 -1.68701833E-17 2.45926522E-02 -3.92784999E-04 -6.26348041E-03 -3.36240534E-03 2.35222274E-04 2.86618166E-16 7.54267615E-06 -3.03580353E-04 -8.66172702E-17 3.92371433E-05 -1.79284019E-03 -8.77150116E-17 6.15075415E-03 1.48545011E-03 1.10099692E-03 8.89822289E-19 2.90660141E-04 2.19684689E-17 4.82345328E-04 3.02315954E-04 -3.27250532E-17 -7.63729318E-05 6.29873812E-18 -8.05917077E-04 1.98571682E-03 2.04027679E-03 -4.45370324E-03 -3.05919402E-17 2.88745512E-03 -3.02888998E-03 4.44303362E-17 2.21351312E-03 3.86242910E-04 -8.38728909E-04 -1.32235128E-03 3.22580437E-03 -8.07280932E-17 -3.39017714E-03 2.20381149E-03 1.37500082E-16 -3.09326038E-03 Cartesian Gradient R N= 9 -8.05873380E-06 -7.29374183E-17 1.06371159E-06 1.95491346E-06 1.19591298E-12 1.65550378E-06 6.10382036E-06 -1.78784462E-12 -2.71921533E-06 Dipole Moment R N= 3 -6.77568612E-01 -2.52154122E-16 -2.29437177E-01 Anisotropic Hyperfine tensors R N= 18 2.11415309E-02 -3.46120133E-17 1.25640361E-02 -7.04099872E-03 -1.82733729E-16 -3.37055670E-02 -6.05296287E-02 -7.10367334E-17 1.08577042E-01 2.12254802E-02 -2.27027204E-17 -4.80474134E-02 -2.03255879E-01 -6.19393111E-18 4.01013687E-01 3.67140235E-02 2.19478531E-17 -1.97757808E-01 Isotropic Hyperfine splittings R N= 3 -2.46017605E-06 6.60549597E-03 2.09740147E-02 QEq coupling tensors R N= 18 3.19248192E-01 -4.46136588E-17 1.98443846E-01 -5.22137328E-02 -3.37040559E-16 -5.17692038E-01 2.68490876E-01 -2.23968560E-17 -3.58276426E-01 2.75344056E-01 6.44485905E-18 8.97855496E-02 8.58635337E-02 2.27302693E-17 -6.18350786E-02 -3.91926656E-01 1.94941992E-18 -2.40284551E-02 Mulliken Charges R N= 3 -1.69525547E+00 -1.78655726E-02 -2.86878953E-01 NPA Charges R N= 3 -1.50535787E+00 1.10384695E-01 -6.05026823E-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= 24 6.01347002-154 6.01347002-154 -3.09296872E+02 0.00000000E+00 -3.09297643E+02 0.00000000E+00 -3.09297801E+02 0.00000000E+00 -3.09297914E+02 0.00000000E+00 -3.09297935E+02 0.00000000E+00 -3.09297937E+02 0.00000000E+00 -3.09297937E+02 0.00000000E+00 -3.09297937E+02 0.00000000E+00 -3.09297937E+02 0.00000000E+00 -3.09297937E+02 0.00000000E+00 -3.09297937E+02 0.00000000E+00 Opt point 1 Geometries R N= 108 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 6.69184439E-03 0.00000000E+00 -3.72442724E-02 -4.05197539E-02 0.00000000E+00 3.71629949E+00 1.46512043E+00 0.00000000E+00 5.44317864E+00 2.60968870E-02 0.00000000E+00 -6.49937558E-02 -9.58968067E-02 0.00000000E+00 3.75026262E+00 1.50109244E+00 0.00000000E+00 5.43696500E+00 4.06216738E-02 0.00000000E+00 -6.75017278E-02 -1.25840514E-01 0.00000000E+00 3.77098540E+00 1.51651136E+00 0.00000000E+00 5.41875019E+00 5.91475842E-02 -2.75148544E-40 -6.47299526E-02 -1.59208040E-01 1.09523386E-40 3.79688630E+00 1.53135298E+00 1.65624633E-40 5.39007751E+00 6.31023417E-02 3.04102481E-35 -6.22169750E-02 -1.64095845E-01 2.20186204E-36 3.80285197E+00 1.53228602E+00 -3.26121105E-35 5.38159887E+00 6.27118888E-02 3.04162726E-35 -6.23337498E-02 -1.62559102E-01 2.17961228E-36 3.80313029E+00 1.53113973E+00 -3.25958853E-35 5.38143732E+00 6.22866913E-02 3.04278321E-35 -6.30808452E-02 -1.61814315E-01 2.17011707E-36 3.80310542E+00 1.53082014E+00 -3.25979496E-35 5.38220929E+00 6.20145179E-02 4.76103792E-35 -6.39624169E-02 -1.61447379E-01 -1.14052209E-36 3.80333700E+00 1.53072538E+00 -4.64698575E-35 5.38285928E+00 6.20149225E-02 4.76135000E-35 -6.41952326E-02 -1.61511637E-01 -1.14153195E-36 3.80348039E+00 1.53078924E+00 -4.64719684E-35 5.38294870E+00 6.20340033E-02 4.76134458E-35 -6.42114470E-02 -1.61554407E-01 -1.14140010E-36 3.80351597E+00 1.53081292E+00 -4.64720461E-35 5.38292934E+00 6.20366528E-02 4.74057792E-35 -6.42089554E-02 -1.61559077E-01 -1.09382167E-36 3.80351797E+00 1.53081495E+00 -4.63119579E-35 5.38292484E+00 Opt point 1 Gradient at each geome R N= 108 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 -2.21288067E-03 -8.48693483E-15 4.43271770E-03 1.62443129E-02 -4.23245715E-15 6.39512494E-03 -1.40314323E-02 -9.94516379E-13 -1.08278426E-02 -1.46461007E-03 1.03145442E-14 1.24103567E-03 -3.55611029E-04 6.74043076E-15 -6.47284910E-03 1.82022110E-03 -1.70549750E-14 5.23181343E-03 -8.85031473E-04 -1.34643019E-14 5.13837160E-04 -3.47506217E-03 -9.64765577E-15 -6.83802459E-03 4.36009364E-03 -1.17642507E-12 6.32418743E-03 -1.22468226E-04 -1.17494437E-14 7.85919747E-05 -3.64598103E-03 -1.00509501E-14 -3.86879195E-03 3.76844925E-03 -1.34378135E-12 3.79019998E-03 3.72371763E-05 6.42950763E-15 1.29112759E-04 -1.28006284E-03 1.02079552E-12 -1.15868863E-03 1.24282566E-03 -1.80543282E-12 1.02957587E-03 1.82516139E-05 3.43037250E-15 1.27171399E-04 -1.38567729E-04 2.85388847E-15 -1.54757776E-04 1.20316115E-04 -1.22443903E-12 2.75863774E-05 8.62196844E-07 1.61204830E-15 8.16432382E-05 4.33017977E-06 1.44192360E-15 -3.74571069E-05 -5.19237659E-06 -1.19560700E-12 -4.41861313E-05 -9.50292989E-06 -6.19009239E-16 2.10133303E-05 4.13483345E-05 -6.77249167E-16 1.65836384E-05 -3.18454046E-05 -1.63480045E-12 -3.75969687E-05 -9.04067514E-06 -3.95140793E-16 2.83092567E-06 9.84467788E-06 -3.06255712E-16 4.37115230E-06 -8.04002745E-07 -1.23091237E-12 -7.20207791E-06 -8.17575236E-06 -1.68408313E-17 9.57598772E-07 2.39847092E-06 1.25649197E-12 1.79158395E-06 5.77728146E-06 -1.80581959E-12 -2.74918273E-06 -8.05873380E-06 -7.29374183E-17 1.06371159E-06 1.95491346E-06 1.19591298E-12 1.65550378E-06 6.10382036E-06 -1.78784462E-12 -2.71921533E-06 Optimization Number of geometries I N= 1 12