Cu1CONBOp1 FOpt RB3LYP LANL2DZ Number of atoms I 3 Charge I 1 Multiplicity I 1 Number of electrons I 32 Number of alpha electrons I 16 Number of beta electrons I 16 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 2.285418747841844E+00 SCF Energy R -3.091707257955052E+02 Total Energy R -3.091707257955052E+02 RMS Force R 3.580777528418326E-05 RMS Density R 2.532315546435902E-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 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -2.64114545E+00 -2.18701485E-01 4.00940695E-01 -1.65415487E+00 -1.73900160E+00 1.59683579E+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 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -2.64114545E+00 -2.18701485E-01 4.00940695E-01 -2.64114545E+00 -2.18701485E-01 4.00940695E-01 -2.64114545E+00 -2.18701485E-01 4.00940695E-01 -2.64114545E+00 -2.18701485E-01 4.00940695E-01 -2.64114545E+00 -2.18701485E-01 4.00940695E-01 -1.65415487E+00 -1.73900160E+00 1.59683579E+00 -1.65415487E+00 -1.73900160E+00 1.59683579E+00 -1.65415487E+00 -1.73900160E+00 1.59683579E+00 -1.65415487E+00 -1.73900160E+00 1.59683579E+00 -1.65415487E+00 -1.73900160E+00 1.59683579E+00 Alpha Orbital Energies R N= 40 -1.92593609E+01 -1.04907206E+01 -4.57865022E+00 -3.09851218E+00 -3.09821758E+00 -3.09806682E+00 -1.49035027E+00 -1.00251193E+00 -7.84130282E-01 -7.11249671E-01 -7.11249448E-01 -5.76812393E-01 -5.71180454E-01 -5.71176774E-01 -5.70146720E-01 -5.70146007E-01 -2.66432037E-01 -2.66431850E-01 -1.00416911E-01 1.77362499E-01 3.81053626E-01 3.96893336E-01 1.29997884E+00 -1.09921952E-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 Alpha 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1.02811471E-02 -3.48607530E-02 4.47485801E-02 4.03247636E-02 1.48173936E-02 -3.08555386E-01 -3.23204632E-01 -9.80046708E-02 1.28137850E-04 2.28558723E-03 -1.02085204E-02 -4.64050807E-02 -4.12638862E-02 -1.53235055E-02 1.86050128E-01 1.67364781E-01 6.43116409E-02 -4.31500053E-03 -1.57039161E-02 6.94295325E-02 1.32870094E-02 -2.39310093E-02 -4.28772653E-02 -4.25770055E-02 8.17372353E-02 2.53292563E-01 5.42581462E-02 -7.34844458E-02 -2.50580280E-01 5.28990216E-01 -1.01701543E-02 1.51920771E-02 -1.26895015E-02 -6.15664939E-02 -9.87884611E-01 7.24903629E-03 -1.14424089E-02 7.87046363E-03 7.84638743E-02 6.16040069E-04 1.29550301E-02 -4.33103310E-02 1.67309187E-02 -2.92856757E-02 -4.95035565E-02 -1.04234234E-01 1.76623399E-01 3.89603147E-01 1.78503869E-04 3.82224255E-03 -1.61185434E-02 -1.70812387E-02 3.01540616E-02 5.13972743E-02 7.07199651E-02 -1.21530053E-01 -2.06053230E-01 -5.79210684E-03 -1.97969526E-02 8.27088996E-02 4.27998183E-02 1.20041629E-02 -2.17853438E-02 -1.89912934E-01 -1.10967192E-01 1.49218954E-01 1.95213259E-01 1.26101706E-01 -1.32675649E-01 1.04776937E-03 -2.51474666E-01 -3.84626927E-01 -1.93975486E-03 2.72662959E-01 -2.62325282E-02 4.67994596E-01 7.01416437E-01 3.69719304E-02 -5.19209177E-01 7.18566658E-04 1.52886370E-02 -5.14205789E-02 5.14251659E-02 1.31558528E-02 -2.43289542E-02 -3.53554656E-01 -1.41654686E-01 2.02370659E-01 2.02753884E-04 4.07230100E-03 -1.75089776E-02 -5.31390409E-02 -1.35437486E-02 2.52179660E-02 2.15173237E-01 5.55336093E-02 -9.91358238E-02 -2.61453702E-03 -9.51628699E-03 4.20648167E-02 2.70603628E-03 -1.87018270E-02 -2.69119514E-02 1.94981297E-03 7.14411984E-02 1.58447232E-01 -3.48503356E-05 -6.88272866E-02 -1.55539979E-01 1.29606640E-03 4.26353591E-01 -7.56889176E-03 -1.85960511E-02 3.54226587E-01 -3.39914707E-02 -7.66207358E-01 2.04699941E-02 1.69946917E-02 -6.43489793E-01 3.73681108E-04 7.84716280E-03 -2.62583855E-02 3.75396967E-03 -2.27647229E-02 -3.11063274E-02 -1.38416608E-02 1.44438729E-01 2.42914355E-01 1.08052132E-04 2.31104098E-03 -9.74983127E-03 -3.71284278E-03 2.34077088E-02 3.21950717E-02 1.54825940E-02 -9.45714750E-02 -1.28885534E-01 3.70473672E-01 5.49695667E-01 8.46209058E-02 2.15760050E-02 -3.32153567E-02 2.60618678E-02 1.62035371E-01 -2.49141731E-01 1.94420547E-01 -1.92703020E-02 2.96297273E-02 -2.31224825E-02 -1.54879335E-03 1.29162867E-02 -1.98505166E-02 -7.34906981E-03 -1.65855068E-02 -5.43913938E-04 4.53601403E-03 -6.97121578E-03 -2.58088756E-03 -5.82459131E-03 -9.86923295E-03 -3.99083503E-02 -2.65811098E-01 4.79531620E-02 -7.39038404E-02 5.82765625E-02 4.47069009E-01 -6.88602533E-01 5.41557607E-01 -7.50621826E-02 1.04943338E+00 -1.58114460E+00 3.20890546E-01 -4.94451456E-01 3.89556664E-01 -4.54951661E-01 7.01042314E-01 -5.52396405E-01 1.67130646E-01 1.77618946E-01 2.70983956E-02 8.90995024E-03 -1.37094204E-02 1.07322621E-02 -1.11576406E-02 1.71490724E-02 -1.33572130E-02 1.28356680E-03 -1.97275413E-03 1.53632930E-03 1.03345324E-03 -9.33171569E-03 1.43602263E-02 5.29589356E-03 1.19138486E-02 3.62933907E-04 -3.27716427E-03 5.04310484E-03 1.85984161E-03 4.18397218E-03 2.91944531E-02 5.61781778E-01 1.99799948E+00 2.92386287E-01 -4.50167644E-01 3.53391351E-01 5.04835756E-01 -7.77043645E-01 6.09235814E-01 -2.56741437E-02 1.64271208E+00 -3.80841623E+00 -7.48110466E-02 1.16070423E-01 -9.42132014E-02 7.69989686E-01 -1.18754952E+00 9.39384720E-01 1.34234483E+00 2.17941653E+00 3.36154593E-01 4.69296139E-02 -7.22333854E-02 5.66312457E-02 8.90234266E-01 -1.37016618E+00 1.07402522E+00 -1.05573688E-01 1.62489263E-01 -1.27369677E-01 -5.95656538E-03 5.44440324E-02 -8.37966082E-02 -3.08850055E-02 -6.94500128E-02 -2.09186005E-03 1.91199607E-02 -2.94281630E-02 -1.08463695E-02 -2.43898451E-02 -1.11908714E-02 1.32897565E+00 -3.38802948E+00 -2.61708428E-01 4.02941739E-01 -3.16311984E-01 1.23152802E+00 -1.89545043E+00 1.48563713E+00 2.10468267E-02 1.12305820E-01 -5.74697657E-01 -2.06933163E-02 3.18844962E-02 -2.51142336E-02 -2.26062160E-01 3.47725651E-01 -2.71812306E-01 Total SCF Density R N= 820 2.00784548E+00 1.02982314E-02 1.21333283E-01 -4.41401715E-03 6.19670440E-03 6.50838805E-03 -3.78648323E-03 -2.55754354E-02 4.97388769E-04 1.99364727E+00 5.82798114E-03 3.93621569E-02 -7.65301943E-04 -3.38365490E-03 1.99665622E+00 -4.56835680E-03 -3.08479805E-02 5.97996374E-04 2.65158905E-03 -4.08087432E-03 1.99464648E+00 -2.67559410E-03 1.82747278E-02 6.07522391E-04 2.82555083E-02 9.37877517E-03 -7.35168900E-03 3.44262507E-03 4.11796923E-03 -2.81234789E-02 -9.33689561E-04 9.37834276E-03 1.99147361E-02 1.13146894E-02 -4.22881699E-03 7.20247528E-03 -3.22727463E-03 2.20318461E-02 7.26955626E-04 -7.34958543E-03 1.13119735E-02 2.54826727E-02 3.31269557E-03 -5.09794969E-03 4.68827831E-03 1.08262523E-03 -5.35764698E-04 1.04444893E-03 -1.04692016E-02 -2.28487672E-03 1.79074863E-03 -2.97095256E-04 1.66531643E-04 -1.31351554E-04 3.33974640E-04 -1.66626483E-03 8.24453782E-04 -1.60774673E-03 -2.28486549E-03 -8.43723695E-03 -2.75606711E-03 1.66254680E-04 -4.45288120E-04 2.02100847E-04 -2.59993854E-04 5.65355091E-04 1.30592613E-03 -6.45399694E-04 1.26116711E-03 1.79064827E-03 -2.75592621E-03 -9.79414343E-03 -1.30093424E-04 2.00498594E-04 -3.47202227E-04 2.04029337E-04 -3.14093562E-04 4.11579082E-04 2.96967479E-04 8.37361311E-03 3.54967603E-03 1.22789092E-03 -1.89037164E-03 -4.66260738E-03 4.47426454E-04 -6.81272773E-04 2.69217751E-03 3.00907113E-03 -4.63233927E-03 -6.78687568E-03 1.50812484E+00 -2.62012334E-03 -7.54551769E-02 -3.22505741E-02 6.83147273E-04 -6.51208687E-03 2.16146345E-03 -8.16118525E-03 1.44853784E-02 -1.03261600E-02 -7.21088565E-03 1.83837215E-03 -6.42467242E-03 -9.05217610E-03 1.51953561E+00 4.03178356E-03 1.16117033E-01 4.96322588E-02 -6.51182482E-03 6.47261353E-03 -3.32451662E-03 1.44871210E-02 -2.10384267E-02 1.58872637E-02 1.83777428E-03 -8.84513209E-03 9.88997108E-03 1.39337789E-02 1.29402942E-02 1.50801584E+00 1.48814495E-03 4.28236241E-02 1.82980889E-02 -5.34054924E-03 -8.28446436E-04 -2.89490908E-03 6.35561149E-03 -6.65003995E-03 6.43395877E-03 -4.30390720E-03 -8.71237021E-03 8.18679883E-04 -9.51400132E-03 -1.71586167E-02 -1.94944628E-02 1.50557188E+00 3.35137359E-03 9.63461441E-02 4.11538946E-02 -8.79009150E-04 5.37520571E-03 -6.51202233E-03 1.04410581E-02 -1.74675680E-02 1.44697415E-02 9.19304911E-03 -7.32846200E-03 1.84287109E-03 -2.13946307E-02 1.78994709E-02 -7.13616738E-03 2.86770276E-03 1.51077273E+00 1.70461134E-04 2.77705228E-03 1.23559544E-03 -2.81116707E-04 4.31888733E-04 5.98342044E-04 1.39797316E-04 -2.12772434E-04 8.82719816E-04 1.01506188E-03 -1.56262321E-03 -2.24939261E-03 4.92519741E-01 -7.28822011E-04 1.12104151E-03 -7.80221394E-04 -1.75398639E-03 1.60901050E-01 -1.51997692E-03 -2.50041009E-02 -1.12310083E-02 7.19334472E-04 -2.74317167E-04 6.63183248E-04 -2.62600117E-03 4.67995595E-03 -3.32653373E-03 -2.51119656E-03 7.76887466E-04 -2.27119260E-03 -7.30710815E-04 4.93345448E-01 1.22058355E-03 -1.33514327E-03 1.58577339E-03 4.56417875E-04 1.60508194E-01 2.33910255E-03 3.84779901E-02 1.72842152E-02 -2.74220671E-04 9.61437276E-04 -1.02008081E-03 4.68061346E-03 -6.78616457E-03 5.11790137E-03 7.76680647E-04 -3.20194693E-03 3.49620945E-03 1.12477078E-03 1.22005519E-03 4.92260951E-01 -1.67974252E-03 -7.85095762E-04 -7.02847323E-04 -1.02360885E-03 1.61420228E-01 8.62940170E-04 1.41905721E-02 6.37196744E-03 3.47850442E-04 8.47606691E-04 -1.21087839E-04 2.06241585E-03 -2.13464695E-03 2.07831297E-03 -1.37504806E-03 -2.99848433E-03 3.45910005E-04 -7.78164536E-04 -1.33309081E-03 -1.67967520E-03 4.92277327E-01 1.59848043E-04 5.22647945E-04 7.94043924E-04 1.23071731E-03 1.61103784E-01 1.94206679E-03 3.19270841E-02 1.43306812E-02 -9.20149452E-04 8.01971339E-04 -2.74301563E-04 3.35977984E-03 -5.63463990E-03 4.67419379E-03 3.20146042E-03 -2.65282030E-03 7.78442165E-04 -1.74887225E-03 1.58688318E-03 -7.89765674E-04 1.59465087E-04 4.92557944E-01 1.17575909E-03 -1.23725689E-03 8.09704492E-04 6.46079922E-06 1.61107730E-01 1.07581421E-02 -6.43484284E-02 1.41926476E-02 1.03003828E-02 -1.58528915E-02 1.24243920E-02 -9.56247528E-03 1.47198021E-02 -1.15450077E-02 3.03272252E-03 -4.66822677E-03 3.66097326E-03 3.69895527E-04 -3.32855382E-03 5.12234341E-03 1.88896449E-03 4.24994381E-03 4.77007522E-04 -4.35830354E-03 6.70818931E-03 2.47255017E-03 5.55978170E-03 2.09143830E+00 -2.19112719E-02 1.44508042E-01 -3.05415024E-02 -2.41490570E-02 3.71663717E-02 -2.91272178E-02 2.48289353E-02 -3.82208159E-02 2.99805662E-02 -7.90931490E-03 1.21750098E-02 -9.54911387E-03 -7.37918127E-04 6.41134601E-03 -9.86135397E-03 -3.64223095E-03 -8.20543882E-03 -1.17153320E-03 1.06228844E-02 -1.63485974E-02 -6.02788590E-03 -1.35581731E-02 -1.98525767E-01 5.18714969E-01 -1.55405006E-02 1.86585416E-01 -9.71857950E-03 -2.56562296E-02 3.94818641E-02 -3.09274912E-02 2.94315497E-02 -4.52973565E-02 3.55012355E-02 -4.41654174E-03 6.79836649E-03 -5.33133721E-03 5.15173989E-03 -4.62490203E-02 7.11610932E-02 2.62508977E-02 5.90678825E-02 1.43034701E-03 -1.27507908E-02 1.96167094E-02 7.23829089E-03 1.62913633E-02 -1.75033046E-01 3.62438614E-01 3.52941261E-01 4.15837469E-03 -9.63347803E-02 -5.51102706E-03 7.39758848E-03 -2.09709526E-02 1.64382476E-02 -9.63172841E-03 2.41538539E-02 -1.89126831E-02 7.86561808E-04 7.25929611E-04 -5.73370074E-04 -2.73656313E-02 2.87631347E-02 5.65506659E-02 7.51321244E-02 -3.67343227E-02 -8.73457453E-03 1.23732819E-02 1.16730498E-02 2.08370342E-02 -1.57949788E-02 2.09335981E-02 -2.60585133E-02 -1.30207859E-01 4.41784142E-01 -6.39346538E-03 1.48360640E-01 8.50168562E-03 -2.09800667E-02 2.60629962E-02 -2.53113182E-02 2.41754261E-02 -3.11346240E-02 2.91277295E-02 7.26747117E-04 1.36945155E-04 8.84997283E-04 4.21192976E-02 5.65121908E-02 -2.14962549E-02 5.15200438E-02 -1.77433006E-02 1.34442007E-02 1.16608074E-02 2.00104143E-03 1.88439734E-02 1.68351309E-03 -3.22355316E-02 4.01277727E-02 2.00523689E-01 -1.05777810E-01 5.36006131E-01 4.98814285E-03 -1.16606713E-01 -6.73255725E-03 1.64770024E-02 -2.53599704E-02 1.36508884E-02 -1.90052801E-02 2.92442218E-02 -1.68328464E-02 -5.76946785E-04 8.89515872E-04 5.54847327E-04 8.04186089E-02 1.01021758E-02 -1.55370307E-02 2.50652612E-02 5.63374208E-02 2.40175784E-02 7.42773311E-03 -1.14288612E-02 5.16571449E-03 1.16048667E-02 2.53241674E-02 -3.15249932E-02 -1.57594015E-01 8.31436765E-02 -1.28047332E-01 4.73746679E-01 -1.97862522E-03 -1.41259651E-02 1.17143335E-03 -5.48028935E-03 1.91454328E-03 -1.50110459E-03 -1.58343980E-03 3.83552881E-03 -3.00878289E-03 3.24797520E-04 -8.33887926E-04 6.53890929E-04 -1.87840801E-02 3.47846141E-02 8.88505953E-03 3.69068915E-02 -4.43890774E-02 -6.02060528E-03 1.06521599E-02 3.84067356E-03 1.23172137E-02 -1.35922535E-02 1.94005000E-02 -4.09918242E-02 -3.03436445E-02 4.74088892E-02 1.69647179E-02 -1.33341163E-02 1.27054654E-02 3.04625258E-03 2.17454324E-02 -1.80402327E-03 1.91398319E-03 -7.18232250E-03 2.30961512E-03 3.83606981E-03 -4.99704928E-03 4.63235755E-03 -8.34200490E-04 1.06710092E-03 -1.00690474E-03 2.89058301E-02 8.88134372E-03 2.68889053E-02 4.67204209E-02 2.22997848E-02 9.26467181E-03 3.84105670E-03 7.23576445E-03 1.45984793E-02 6.00084739E-03 -2.98759121E-02 6.31323386E-02 4.67217533E-02 1.69734154E-02 3.22845093E-02 2.05457338E-02 -2.23214066E-03 1.46944738E-02 -2.39110349E-03 -1.70598638E-02 1.41750856E-03 -1.49849004E-03 2.30626669E-03 -6.04451390E-03 -3.01148242E-03 4.63585969E-03 -2.72840709E-03 6.55272645E-04 -1.00865428E-03 5.73986583E-04 4.75914471E-02 2.66888178E-02 -4.10790078E-02 3.93976823E-03 8.85724658E-03 1.55101716E-02 7.89110741E-03 -1.21461758E-02 1.70819694E-03 3.84016123E-03 2.34758591E-02 -4.96315009E-02 -3.66925854E-02 -1.33701798E-02 2.05907455E-02 4.22402178E-02 1.75573073E-03 -2.70439772E-03 1.33834601E-02 -1.63503490E-03 7.88614700E-03 -5.77630107E-03 -2.57625391E-03 3.96501013E-03 -3.10753328E-03 -9.79135059E-04 1.50577317E-03 -1.17617018E-03 -1.63613220E-03 2.52044347E-03 -1.98335410E-03 3.02896322E-04 -2.66514720E-03 4.09934156E-03 1.51370889E-03 3.40877165E-03 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-5.35422454E-03 -4.90189049E-02 -3.99360140E-02 -1.07488053E-02 -6.95406956E-02 -9.08094330E-03 -1.87698734E-02 -6.42443439E-03 -1.64522055E-02 -2.99887935E-02 -1.37003187E-02 -8.44223018E-02 2.27050717E-01 7.02274221E-03 3.55783118E-01 -1.64743615E-02 4.31034937E-01 3.85651364E-03 6.58188109E-02 4.65606634E-03 3.11460137E-02 -5.80682296E-02 -2.55659127E-01 -1.54454703E-02 8.43787441E-01 3.55332368E-03 5.59936205E-02 2.40188432E-02 -5.11682928E-03 7.86916636E-03 -1.81672633E-02 5.86457749E-03 -9.01160518E-03 1.55171520E-02 3.48654499E-03 -5.36749212E-03 8.39032466E-03 -8.67055222E-02 -2.86892481E-02 4.41289763E-02 -1.76732723E-02 -3.96749258E-02 -3.09227413E-02 -1.68991606E-02 2.59993070E-02 -2.79907997E-03 -6.27067192E-03 6.64557327E-02 -1.78740071E-01 -5.53841636E-03 -2.79805610E-01 4.30985533E-01 1.92552872E-01 -3.02773699E-03 4.66029695E-03 6.81006889E-02 -2.45058241E-02 4.57092007E-02 2.01060437E-01 1.21140181E-02 -1.86461058E-02 8.34635852E-01 8.04965039E-04 8.38656356E-03 3.95733461E-03 -2.66146765E-03 -1.38977853E-03 1.09847947E-03 3.66894995E-03 -1.31326804E-03 1.02128048E-03 2.10927592E-03 -5.55228124E-04 4.35638091E-04 2.22310770E-02 -3.53755909E-02 -2.18336674E-02 -4.91178890E-02 4.51943755E-02 7.74534336E-03 -1.25278151E-02 -7.20483245E-03 -1.69179342E-02 1.60045500E-02 6.19530413E-03 -1.58503326E-02 2.51521683E-05 1.26411377E-01 7.66706850E-02 -6.03028254E-02 1.85817220E-02 5.27556109E-03 -4.14686786E-03 -1.58748465E-02 3.83803406E-02 4.97929446E-02 2.50033850E-01 4.84856719E-02 -3.81327527E-02 8.36540401E-02 -1.23326570E-03 -1.29142444E-02 -6.09277984E-03 -1.38146430E-03 -1.43247597E-03 -1.68371331E-03 -1.31523665E-03 4.83486500E-03 -1.57161042E-03 -5.55915660E-04 2.60442553E-03 -6.71388098E-04 -3.42140759E-02 -2.18023792E-02 -1.59724693E-02 -5.08784833E-02 -1.33495567E-02 -1.19202697E-02 -7.19137878E-03 -6.12984213E-03 -1.78826513E-02 -5.11836015E-03 -9.55438592E-03 2.44407579E-02 -2.17162771E-05 7.66592834E-02 5.81101717E-02 9.28700375E-02 5.27552165E-03 1.38825019E-02 6.38631756E-03 2.44541420E-02 -5.91247179E-02 -7.66945485E-02 4.84948353E-02 2.06817073E-01 5.87463643E-02 2.21447254E-02 6.39204854E-02 9.46964752E-04 1.01445735E-02 4.78284849E-03 1.06307401E-03 -1.63925112E-03 -2.26695262E-03 1.02988261E-03 -1.58247524E-03 4.04490469E-03 4.38432869E-04 -6.74860008E-04 2.27804747E-03 -5.90040457E-02 -2.40558230E-02 3.70063592E-02 -9.64957414E-03 -2.16624972E-02 -2.04552813E-02 -8.66127982E-03 1.33244483E-02 -3.17661951E-03 -7.13092077E-03 7.55526348E-03 -1.93143490E-02 -4.11250446E-05 -6.02544405E-02 9.28093232E-02 1.03192131E-01 -4.14648081E-03 6.38576937E-03 1.69880623E-02 -1.92412118E-02 4.65290920E-02 6.03170724E-02 -3.81715637E-02 5.87950435E-02 2.35271110E-01 -1.74189295E-02 2.68310103E-02 7.69251593E-02 Cartesian Gradient R N= 9 1.54180296E-05 -6.93138622E-05 -5.23802300E-06 1.96313015E-06 6.19716348E-05 -3.09677275E-05 -1.73811597E-05 7.34222733E-06 3.62057505E-05 Dipole Moment R N= 3 -4.02965884E+00 1.91833389E+00 -1.27401719E+00 QEq coupling tensors R N= 18 -1.18475260E-02 -3.10663080E-02 1.55548610E-02 2.40195632E-02 -3.68876517E-02 -3.70733498E-03 -1.09520234E-01 -2.75402730E-01 1.35800645E-01 2.16480741E-01 -3.33398774E-01 -2.62804110E-02 -4.86638441E-02 -1.23102801E-01 6.08373636E-02 9.65196182E-02 -1.48552788E-01 -1.21735195E-02 Mulliken Charges R N= 3 7.82889774E-01 1.38344548E-01 7.87656784E-02 NPA Charges R N= 3 9.12715816E-01 3.66315731E-01 -2.79031547E-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= 16 6.01347002-154 6.01347002-154 -3.09162165E+02 0.00000000E+00 -3.09167598E+02 0.00000000E+00 -3.09169939E+02 0.00000000E+00 -3.09170660E+02 0.00000000E+00 -3.09170705E+02 0.00000000E+00 -3.09170725E+02 0.00000000E+00 -3.09170726E+02 0.00000000E+00 Opt point 1 Geometries R N= 72 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 -4.18555290E+00 2.21853448E+00 -1.71865068E+00 -2.83905457E+00 -7.45330229E-02 8.45175578E-01 -1.55778596E+00 -1.78708888E+00 1.28638215E+00 -4.23893392E+00 2.27263764E+00 -1.66361195E+00 -2.74459007E+00 -1.45134441E-01 6.40748516E-01 -1.59886945E+00 -1.77059062E+00 1.43577048E+00 -4.26915385E+00 2.29830217E+00 -1.61132016E+00 -2.67655260E+00 -1.94357762E-01 4.86585181E-01 -1.63668700E+00 -1.74703183E+00 1.53764203E+00 -4.28414615E+00 2.31036849E+00 -1.58254248E+00 -2.64112954E+00 -2.19500725E-01 4.04258137E-01 -1.65711775E+00 -1.73395519E+00 1.59119139E+00 -4.28583417E+00 2.31260396E+00 -1.58303541E+00 -2.64022988E+00 -2.19915603E-01 4.01214926E-01 -1.65632939E+00 -1.73577578E+00 1.59472753E+00 -4.28651955E+00 2.31379675E+00 -1.58444943E+00 -2.64146386E+00 -2.18382163E-01 4.01283466E-01 -1.65441003E+00 -1.73850201E+00 1.59607301E+00 -4.28709312E+00 2.31461566E+00 -1.58486943E+00 -2.64114545E+00 -2.18701485E-01 4.00940695E-01 -1.65415487E+00 -1.73900160E+00 1.59683579E+00 Opt point 1 Gradient at each geome R N= 72 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 2.98044355E-03 -2.10960711E-03 -7.22590574E-03 -1.09852200E-02 9.66329091E-03 1.78859795E-02 8.00477647E-03 -7.55368380E-03 -1.06600738E-02 9.08703047E-04 -2.41946047E-05 -5.10388376E-03 1.76326014E-02 -2.83317458E-02 2.67032519E-02 -1.85413044E-02 2.83559404E-02 -2.15993681E-02 2.77627459E-04 3.03747968E-05 -1.82659417E-03 1.55319998E-02 -2.44402013E-02 2.12481804E-02 -1.58096273E-02 2.44098265E-02 -1.94215863E-02 1.83897579E-04 -3.14733330E-04 1.45014057E-04 5.56603592E-03 -8.53746872E-03 6.82701930E-03 -5.74993350E-03 8.85220205E-03 -6.97203336E-03 8.48049088E-05 -1.78958914E-04 9.25409130E-05 3.14054448E-03 -4.76520393E-03 3.73832022E-03 -3.22534939E-03 4.94416284E-03 -3.83086113E-03 7.86903745E-05 -1.63475835E-04 5.95228402E-05 3.16296192E-04 -4.30195774E-04 3.81828339E-04 -3.94986566E-04 5.93671610E-04 -4.41351180E-04 1.54180296E-05 -6.93138622E-05 -5.23802300E-06 1.96313015E-06 6.19716348E-05 -3.09677275E-05 -1.73811597E-05 7.34222733E-06 3.62057505E-05 Optimization Number of geometries I N= 1 8