Cu1CONBOT Freq UB3LYP LANL2DZ Number of atoms I 3 Charge I 0 Multiplicity I 2 Number of electrons I 33 Number of alpha electrons I 17 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 19 16 1002 0 0 100 6 18 -501 Num ILSW I 100 ILSW I N= 100 1 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 2.287938408718954E+00 SCF Energy R -3.094198629072665E+02 Total Energy R -3.094198629072665E+02 S**2 R 7.546188520365735E-01 S**2 after annihilation R 7.500056855767849E-01 RMS Force R 5.060573800932189E-05 RMS Density R 6.164126979938225E-10 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 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 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 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= 3 0 0 0 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 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 3.70235144E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 0.00000000E+00 0.00000000E+00 3.70235144E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 1.43129252E+00 0.00000000E+00 5.41988242E+00 Alpha Orbital Energies R N= 40 -1.92506630E+01 -1.03338992E+01 -4.32174259E+00 -2.83413325E+00 -2.82700624E+00 -2.82538958E+00 -1.16245041E+00 -5.73055738E-01 -4.77499294E-01 -4.61962518E-01 -4.40558596E-01 -3.05273238E-01 -3.05092639E-01 -2.98923522E-01 -2.98855896E-01 -2.90205964E-01 -1.75397808E-01 -7.81996100E-02 -7.71296833E-02 -1.04372683E-02 2.84317204E-03 2.56116911E-02 7.98400693E-02 8.97729435E-02 1.04428446E-01 1.83587457E-01 2.98643767E-01 3.21269543E-01 4.85450157E-01 6.29426809E-01 6.55904257E-01 6.89199185E-01 7.12673189E-01 7.80608216E-01 7.82132256E-01 8.76785679E-01 8.88382938E-01 1.02274555E+00 1.65113326E+00 2.53359808E+00 Beta Orbital Energies R N= 40 -1.92477967E+01 -1.03299585E+01 -4.32079026E+00 -2.83434829E+00 -2.82624395E+00 -2.82451781E+00 -1.15647414E+00 -5.64954002E-01 -4.64850107E-01 -4.58784162E-01 -4.24409665E-01 -3.02818039E-01 -3.01900365E-01 -2.96551760E-01 -2.96493027E-01 -2.85640841E-01 -1.03140428E-01 -7.12094168E-02 -5.29538894E-02 1.89358249E-03 9.97360427E-03 3.03217049E-02 8.79421032E-02 1.01226235E-01 1.17593686E-01 1.91561619E-01 3.08322820E-01 3.24168740E-01 4.95806346E-01 6.33341849E-01 6.59752110E-01 6.92169471E-01 7.22147741E-01 7.94462086E-01 7.95978360E-01 8.88515497E-01 9.01586735E-01 1.03632680E+00 1.65557606E+00 2.54337216E+00 Alpha MO coefficients R N= 1600 1.91726830E-04 2.56508301E-04 -1.05043695E-04 -6.86592744E-06 4.21594728E-19 -1.27482772E-05 -2.25844587E-04 -1.23012643E-18 3.89132975E-05 -5.56647614E-05 -6.30038205E-19 -1.73622372E-04 1.69842925E-05 1.36561684E-05 7.65832633E-18 -4.00855053E-06 -6.83296637E-19 -1.45306087E-04 -1.07910546E-04 -1.35471084E-17 1.61555192E-05 1.03270165E-18 8.83745615E-05 -5.90967836E-05 2.35866826E-03 -4.99113396E-05 3.67358642E-18 -1.10078752E-04 1.01438006E-03 -5.82784318E-18 1.22481598E-03 9.98807964E-01 6.74012144E-03 -4.93387655E-03 -1.15097991E-03 -8.96780801E-17 -1.37071455E-03 1.08369426E-03 3.49951282E-17 1.25578259E-03 1.01963042E-03 1.60751649E-03 9.03437788E-04 2.42977132E-07 3.68603237E-19 1.42272301E-04 1.04049603E-04 -1.08494293E-17 2.16909742E-03 1.21328955E-05 9.40196232E-19 -2.37366141E-04 1.74920572E-05 3.00057407E-05 2.03220384E-17 -2.79566995E-06 -7.91817712E-18 3.03972669E-04 -1.06699020E-04 -4.24744522E-17 1.04182026E-05 1.36175867E-17 9.97668697E-01 1.41737946E-02 -5.83435097E-03 2.36598945E-03 1.69395771E-17 2.40160058E-03 -6.12381300E-04 1.80597785E-17 1.55593867E-03 -2.06224242E-04 4.28098634E-04 -2.30166632E-03 2.31376247E-04 1.13699762E-17 3.91763087E-04 1.52009572E-03 -2.63100738E-17 1.19662633E-03 1.00181196E+00 8.39956013E-03 -2.74636638E-03 -1.22139943E-03 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1.44450097E-03 -7.94007350E-16 -7.52089971E-03 1.86830353E-05 8.46302155E-04 -6.21306896E-04 -1.10252445E-04 8.38526346E-18 -9.29198173E-04 -1.64927526E-03 -9.11330920E-17 5.29080606E-03 -3.52591795E-16 2.91163886E-15 -2.83873475E-17 -2.70403231E-12 9.97763313E-01 -1.93043471E-13 -4.71868175E-14 1.76691555E-02 -8.23316923E-16 1.64431840E-14 -6.10549483E-03 6.76166716E-16 5.85345386E-16 1.61936211E-15 -7.76775568E-04 2.26632488E-15 -5.55804864E-04 -3.52539193E-16 -5.78531628E-16 4.65811302E-04 1.28966896E-16 -6.22314417E-05 3.37539594E-16 -8.72536289E-16 -7.05767301E-15 -2.67575536E-15 6.38779542E-04 -1.14220591E-16 1.57061903E-15 -1.48997010E-03 2.55843902E-15 -2.32025641E-17 -1.62507924E-15 4.87841678E-15 -1.84185422E-16 -5.70489526E-05 1.44627126E-16 -9.18032035E-16 8.89309122E-05 -5.17051759E-15 1.41652887E-03 7.53513663E-04 -1.67807269E-04 9.79126049E-01 2.61633427E-12 -1.91865919E-01 1.72918927E-02 4.64115979E-14 -2.66870061E-03 -6.03833370E-03 -1.60428322E-14 6.95169973E-04 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-1.41042036E+00 1.76177357E+00 -2.14696839E-01 -4.87007735E-13 -2.97149801E-01 -9.50124214E-02 1.62863130E-12 2.79328044E-01 -2.03654215E-02 6.16986374E-02 -1.45473592E-01 -6.62991079E-01 1.35163921E-12 -1.72256995E-02 6.23952863E-01 -2.20692387E-12 -4.81972934E-01 1.00610037E-13 4.32377945E-13 -1.25485142E-12 -1.01193098E-14 -1.33941862E-03 3.96791501E-14 1.11057769E-13 5.34130265E-03 -1.39905534E-12 -2.21594604E-13 1.03073296E-02 1.89486688E-12 -8.03687646E-14 -2.59580558E-13 -9.83902738E-02 -1.54387783E-13 -5.59941945E-01 9.90477567E-14 4.60417092E-13 1.74259805E-01 2.72998221E-13 9.90116860E-01 -8.74613953E-15 -2.05935242E-13 7.75911307E-14 -2.04644742E-13 -1.42616806E-02 1.42268449E-13 3.78909172E-14 8.52377739E-03 -1.14079753E-12 -3.66343852E-14 1.38569965E-13 3.53679714E-13 2.57130654E-13 8.52861175E-02 9.51214923E-14 -6.10525843E-13 -1.17665777E-01 -3.02101863E-13 2.36074031E-02 5.07167124E-02 3.46972587E-02 -1.82459905E-03 2.30606212E-14 1.36209735E-05 6.95233517E-04 -2.16052850E-13 8.69421320E-02 2.17120313E-03 2.12393398E-13 -3.78437622E-03 2.04838160E-02 -2.98103804E-02 -6.66015913E-14 -5.61136431E-01 1.83151092E-13 -2.35727663E-02 5.06168538E-02 1.13872056E-13 9.93345187E-01 -3.23432953E-13 -8.09555817E-03 1.69654152E-01 -2.46335895E-01 -1.25911049E-03 -2.81743468E-15 -1.50741490E-02 4.62007059E-02 3.01322111E-14 2.12008526E-03 4.47122798E-03 -3.58748098E-02 5.86102693E-02 1.00328883E-01 3.66425902E-14 -8.00706214E-02 -1.43735029E-01 -6.37734552E-14 1.44002620E-01 1.29400986E-12 3.86934777E-12 -5.55167628E-12 -2.96953087E-13 -8.70240817E-03 2.91776313E-13 4.95729081E-12 2.96561257E-01 -5.50560612E-12 -2.19743723E-12 1.41673038E-02 1.11093008E-11 -2.17666419E-12 -7.98756590E-12 -5.22157470E-01 4.10107344E-13 7.13921124E-02 4.28653149E-12 1.56317251E-11 1.04051643E+00 -7.63082406E-13 -1.33708023E-01 3.61459750E-13 2.23567470E-12 -5.63955172E-12 -2.93568560E-12 -3.85075628E-02 6.57131048E-13 -6.87247504E-12 -7.55584756E-01 -5.47752277E-12 -5.74007929E-13 3.92357036E-12 2.27081620E-12 -1.62818968E-12 -2.96388771E-01 -2.21380781E-12 2.53098948E-12 7.14931438E-01 7.08535647E-13 -1.73102267E-03 9.14387107E-03 2.71698081E-02 -1.23379615E-02 -9.20435488E-14 -7.94930326E-03 2.62425778E-01 -2.07349661E-12 9.11544309E-02 4.82462427E-04 -5.64780868E-12 -4.00249389E-02 -5.87889282E-02 -5.25874135E-01 7.70165055E-12 2.41016760E-02 -8.94584268E-13 1.14657490E-01 1.04213457E+00 -1.55615797E-11 -4.48562297E-02 1.69064330E-12 3.10899890E-02 1.08520716E-01 -1.36043890E-01 -1.38983297E-01 -3.91788870E-13 -5.83480816E-02 -5.11155330E-01 1.28254224E-11 -3.79466958E-02 -2.93697402E-02 2.28534360E-01 3.67620227E-02 -2.01794061E-01 4.03850156E-12 -2.37289459E-01 3.69513824E-01 -1.01692230E-11 2.26552940E-01 -7.81717872E-02 -2.74718160E-02 2.58087937E-01 -2.92957272E-04 -8.19775464E-14 -3.71232605E-02 -4.46430969E-02 4.85364421E-13 4.75639349E-01 7.04876823E-03 -4.29369497E-12 -4.64878229E-02 -5.13997487E-01 3.53020660E-02 9.87120066E-13 -1.33543410E-02 -6.29383217E-14 1.14900734E+00 -8.41570234E-02 -2.25717457E-12 2.75795145E-02 1.28744361E-13 4.27979215E-02 -2.89767358E-01 -2.36027923E-01 9.19887441E-02 -7.71491460E-13 6.42575497E-01 1.44151953E-01 3.52338108E-12 -2.92779862E-01 1.75477927E-03 4.04833171E-02 -1.58102682E-01 2.24944910E-01 5.52874808E-13 -3.59070020E-02 -2.06404585E-01 -1.66357642E-12 2.58268099E-01 3.27941138E-01 6.54237032E-01 -3.73412620E-02 3.41165997E-03 1.83215206E-13 2.49263936E-02 2.56778458E-01 -1.90252606E-12 6.67555346E-01 1.25683623E-02 2.78943161E-12 -1.07832838E-01 -7.46368387E-02 -6.65689955E-02 -6.09695390E-15 1.55199366E-02 -3.07848887E-15 3.16467945E-01 2.33020877E-01 1.54077524E-14 -3.84281073E-02 7.22672209E-15 -1.59840752E-02 9.84265094E-02 -2.78627504E+00 -3.00170209E-01 2.50899168E-13 -3.21328014E-01 -9.09847710E-01 -1.25370074E-13 -1.32255721E-01 8.40612176E-02 -1.94261540E+00 3.68758873E+00 -6.47872511E-02 1.35032294E-13 -7.29178271E-03 -4.64969757E-01 -3.39966600E-13 -9.35597633E-01 1.72199703E+00 3.03879041E+00 -5.31994943E-01 6.72005562E-03 3.11688629E-13 8.77140594E-02 -1.06441794E-01 -3.09759930E-12 2.24625510E+00 8.69549511E-03 7.93079330E-14 -7.47054625E-01 -1.03728094E-01 2.69094812E-02 2.28483641E-13 4.22382031E-03 -1.02252242E-14 5.44877747E-01 -9.13404406E-02 -8.25457600E-13 -1.24255597E-02 2.80091014E-14 2.70290263E-02 9.59284154E-01 -2.41962757E+00 1.19733717E-02 -4.09274171E-13 -4.88532113E-02 1.35805165E-01 2.81919232E-12 3.08023998E+00 -1.21660744E-02 6.55448971E-01 -1.51864912E+00 -9.45941667E-02 3.92387266E-13 1.82475682E-01 5.88598774E-01 -1.46257058E-12 -5.88321344E-01 Total SCF Density R N= 820 2.00865085E+00 2.31767904E-02 3.37127319E-01 4.70411334E-03 2.02623371E-01 1.51459580E-01 -1.19550160E-03 -8.67141559E-03 -6.17266927E-03 1.99184051E+00 1.93894465E-14 4.14076083E-14 -6.32147644E-14 2.28568642E-15 1.99138867E+00 -4.70615320E-03 -2.48700950E-02 9.35240373E-03 -1.43895742E-03 3.87118652E-15 2.00108593E+00 1.73871267E-03 2.97557014E-02 2.29772335E-02 3.23797094E-02 -9.25090728E-15 4.27412003E-03 8.76367016E-03 -2.16164999E-15 8.75909843E-15 -6.72672009E-14 -9.40618154E-15 3.45639656E-02 -3.66669829E-14 -8.75895845E-15 8.19647978E-04 -1.13490544E-02 -7.21207916E-02 -7.24781321E-02 5.22797775E-03 -3.69598380E-14 -2.04190050E-04 -2.27582187E-02 2.33013089E-14 7.82063495E-02 3.61442460E-05 1.66146079E-03 1.74196950E-03 -1.21847900E-02 1.30753613E-15 -2.74073319E-04 -1.01274999E-04 2.53994410E-15 -3.79412764E-04 3.90974332E-04 -7.95350363E-15 -2.22473521E-14 1.24486573E-13 -1.53113036E-15 -1.20719407E-02 8.39343092E-14 1.86438574E-14 -1.68655312E-04 -4.96130017E-15 -1.54862645E-15 3.82128733E-04 9.74918524E-04 -1.73038844E-02 -9.79776616E-03 1.05674241E-03 6.45649213E-14 -8.49506977E-03 -4.66169250E-03 -9.78036608E-16 1.19297653E-02 2.07965423E-04 -2.46500886E-14 3.53540681E-03 -4.43842926E-03 -1.28350473E-01 -1.36006764E-01 -5.66074034E-03 -5.31386117E-14 8.22162723E-03 2.00320128E-02 6.90274803E-13 -8.34376912E-02 -1.96590235E-03 -1.63604512E-12 -3.23069240E-02 1.45290021E+00 2.32120132E-03 6.37407954E-03 -1.47361518E-02 -1.88656495E-03 1.98574555E-14 -9.32926578E-03 -1.80861823E-02 -1.94485658E-13 3.20277262E-02 -1.61315732E-02 3.03667945E-13 4.23671312E-03 -2.52233416E-02 1.49715243E+00 4.64115548E-14 7.28297005E-14 -1.53411786E-12 5.38062600E-15 -6.58066298E-03 -9.85199656E-15 2.06964529E-14 4.76755076E-03 -1.32886520E-12 -2.95259895E-13 -1.81183248E-02 2.26861166E-12 -7.46215113E-14 2.56600589E-14 1.47349220E+00 6.24029839E-04 9.97506202E-04 3.20568798E-03 4.31800718E-04 -2.44662811E-15 6.97518672E-04 -6.78036649E-05 8.22524052E-15 8.16312516E-05 5.53835112E-04 1.96790473E-14 -2.61413760E-04 1.40606599E-03 1.08929068E-03 -3.79212469E-15 1.53744348E+00 -5.22933360E-15 -2.87691041E-15 1.79590560E-14 -1.82306704E-15 4.18413794E-04 1.98184004E-15 1.46969559E-14 -5.08800589E-04 -1.74295164E-14 -1.66789209E-14 3.33142371E-04 1.06521245E-14 3.66119581E-15 -2.72156724E-16 1.06335218E-03 -9.08221190E-16 1.53750289E+00 -3.11987174E-03 -4.11477777E-02 -4.55136945E-02 -1.78826359E-03 -2.10129608E-14 -7.91698647E-04 6.39212583E-03 2.27615520E-13 -2.65751563E-02 -8.05777931E-04 -5.35625329E-13 -1.09574641E-02 4.79122430E-01 -5.94869026E-03 -1.38171249E-13 7.41243102E-04 -4.79540919E-16 1.59047255E-01 8.14667811E-04 6.57201663E-03 -2.12566718E-03 3.38020969E-04 3.13467764E-15 -2.60420974E-03 -4.98060073E-03 -6.35858296E-14 8.02680020E-03 -5.33809674E-03 1.00325124E-13 7.23762170E-04 -3.64036502E-03 4.92207976E-01 2.38359837E-15 2.01914889E-03 3.72274594E-17 -5.12552807E-04 1.62007321E-01 1.21522219E-14 2.53706211E-14 -5.04153523E-13 3.58158159E-16 -6.33255268E-04 2.76431089E-16 7.79944141E-15 1.54774007E-03 -4.38893186E-13 -9.74365243E-14 -6.04917100E-03 7.46437963E-13 -3.56455295E-14 6.99089319E-15 4.89981535E-01 3.81067385E-16 1.79112280E-03 -4.91157034E-14 4.50842558E-16 1.62967816E-01 3.67890187E-04 -6.11669448E-04 5.15274600E-04 2.71310950E-04 -1.01752901E-15 3.22320605E-04 -4.02525871E-05 1.87656265E-15 1.97587505E-04 1.79186778E-04 8.09904482E-15 -2.89781971E-05 1.95606403E-04 9.25724592E-04 -5.48595040E-16 5.01530807E-01 -3.60574119E-16 1.12187376E-04 8.31741149E-04 3.53338444E-16 1.63633394E-01 -2.05085781E-15 -1.67652415E-15 5.48125460E-15 1.61382045E-16 2.13846982E-04 5.71598171E-16 4.55282611E-15 -1.17134114E-04 -4.99240748E-15 -5.25613665E-15 1.17924285E-04 3.20252140E-15 1.53385133E-16 -2.03205148E-16 9.57658722E-04 -4.25199987E-16 5.01552481E-01 -4.65324091E-16 -4.15642138E-17 7.76960575E-04 -1.56913952E-16 1.63638017E-01 1.02225242E-02 -3.55566375E-02 2.27979971E-02 -2.18442265E-03 7.21044080E-15 2.25872810E-02 3.85169178E-03 -7.18489301E-14 -3.46373688E-02 1.13652620E-03 9.11074609E-14 3.16160570E-03 -5.03080867E-03 -3.66224835E-03 -2.41357198E-14 -8.94206783E-05 1.61426519E-16 -7.98121977E-03 -1.23591106E-03 -8.94781816E-15 2.15896389E-04 1.26947074E-15 2.09298779E+00 -2.11708920E-02 7.03988421E-02 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3.66661661E-13 -2.62123022E-05 1.40584038E-15 -8.23514049E-03 2.06427994E-02 3.45144270E-02 -4.29543152E-02 -2.25658618E-13 7.34868540E-03 -1.82197708E-02 5.05076833E-17 2.00836447E-02 -2.25631470E-04 -4.34181390E-03 -3.07323193E-03 1.47001198E-04 -1.04833213E-15 -2.67349567E-04 -4.80844203E-04 2.13899023E-14 1.80530170E-03 -1.42088586E-05 -9.42383551E-14 4.21717969E-04 -5.04017382E-04 9.48201268E-04 -4.25838470E-15 -3.56588670E-05 -4.53423885E-17 -3.08274886E-04 2.97408189E-04 -4.82841146E-15 1.86181097E-05 -2.88148883E-17 -5.52975564E-04 1.55898606E-03 2.57989119E-03 -3.36143402E-03 -4.45732221E-15 1.31948869E-03 -9.61936043E-04 2.37378000E-14 1.51319953E-03 2.49195248E-04 5.46697378E-04 1.01096889E-02 7.17865932E-03 -3.11639320E-04 4.55646871E-15 6.06859760E-04 9.46726161E-04 -4.03269284E-14 -3.92563724E-03 3.68034509E-05 1.92983526E-13 -9.88399849E-04 1.10005940E-03 -1.88330953E-03 7.06123835E-14 9.03089845E-05 4.33862767E-16 7.96284758E-04 -6.15520801E-04 3.00896121E-14 -5.72999597E-05 2.64182839E-16 1.11323246E-03 -3.31611218E-03 -5.74000964E-03 7.88228721E-03 -4.50482097E-15 -2.67894520E-03 2.29959608E-03 -4.99008612E-14 -3.43738416E-03 -8.95331652E-04 3.16418344E-03 1.56767422E-03 2.99087496E-02 2.15841212E-02 -1.16614597E-03 -5.29184855E-15 2.18989188E-03 4.43774171E-03 -9.25825095E-14 -1.46388254E-02 1.60147339E-04 3.59867855E-13 -2.50129990E-03 3.80106983E-03 -7.06343921E-03 -2.63713201E-13 2.75995618E-04 -1.60788802E-15 1.50834943E-03 -2.15323848E-03 -7.63651407E-14 9.00991280E-06 -3.52510680E-16 3.66923654E-03 -9.84194725E-03 -1.49076059E-02 1.86980670E-02 7.70024980E-14 -6.93715937E-03 6.98925082E-03 -8.51830216E-14 -9.18699586E-03 -8.26829336E-04 2.20194184E-03 4.68482708E-03 -5.57678113E-03 -1.08280295E-01 -8.46662977E-02 5.20029100E-03 2.55078910E-15 -1.05415346E-02 -1.85800433E-02 -4.61673861E-14 6.01553657E-02 -1.18225991E-03 1.52592213E-13 1.15136818E-02 -2.35314587E-02 1.93495050E-02 -4.03543175E-14 -1.01258268E-03 5.98635559E-16 -8.19803808E-03 3.50793143E-03 -9.07203405E-15 3.12138845E-05 2.20505909E-16 -1.57549303E-02 3.69632502E-02 6.55556248E-02 -7.86512706E-02 1.37648788E-14 1.15069818E-02 -3.61967782E-02 -3.79821721E-14 3.46364192E-02 2.87294764E-03 -8.19089828E-03 -1.37816278E-02 7.28540961E-02 5.50611473E-15 6.07737081E-14 -7.48747888E-13 -3.47563730E-15 -2.17470920E-04 7.83745292E-15 5.48280598E-14 1.20177988E-03 -8.19632771E-13 -2.00168053E-13 -3.04391951E-04 1.23803074E-12 -2.00846065E-14 4.13256669E-16 -7.59763224E-04 1.57279443E-15 -3.54323055E-04 -7.59596501E-14 -2.68317979E-15 -1.11864795E-03 7.54542133E-16 4.64471775E-05 -1.03065421E-14 -5.19818228E-14 2.60482431E-13 -2.10026897E-14 3.28633184E-03 7.28583466E-15 3.12861373E-14 8.82979791E-06 -6.31998891E-13 2.63333195E-15 -4.24426152E-14 1.58458423E-13 1.52230859E-14 -2.79843685E-03 2.64889550E-03 4.61672011E-02 3.68315547E-02 -2.30145483E-03 1.48040001E-14 5.95357405E-03 9.22127049E-03 -2.26466820E-13 -3.20764836E-02 7.08942648E-04 7.54424878E-13 -5.31486836E-03 1.40669895E-02 -5.36365352E-03 1.80066581E-14 4.21757715E-04 1.10709978E-16 4.25986844E-03 1.25493229E-04 2.38894114E-14 -8.29199390E-05 3.06696171E-16 7.55067727E-03 -1.68035164E-02 -3.17504652E-02 2.73195878E-02 2.54923567E-14 8.04943975E-04 1.41541560E-02 -1.54562882E-13 -1.50670512E-02 -1.59817854E-03 4.66382102E-03 8.27313992E-03 -2.94810742E-02 -1.73965919E-14 8.84640674E-03 -3.82002016E-03 -7.22802749E-02 -5.58032849E-02 3.49342119E-03 7.94286635E-15 -7.00432779E-03 -1.25531010E-02 1.52345805E-14 4.03426836E-02 -6.98064040E-04 -3.48066539E-14 7.28302484E-03 -1.54411063E-02 1.31048548E-02 2.03235584E-13 -5.37381018E-04 5.73820043E-16 -5.00868738E-03 2.39238896E-03 6.66170038E-14 6.22067898E-05 2.00234288E-16 -1.09781226E-02 2.63398587E-02 4.33599878E-02 -5.33059550E-02 -4.47523799E-14 9.60447937E-03 -2.31306961E-02 4.07341831E-15 2.29086859E-02 1.86170952E-03 -4.85347000E-03 -1.04005448E-02 3.84170269E-02 -1.21871822E-13 -1.47348080E-02 2.33523762E-02 4.93841144E-15 2.35128725E-14 -3.42160701E-13 2.48101888E-15 -8.94156540E-05 3.66139192E-16 2.15479302E-14 7.56595718E-04 -3.66344884E-13 -8.80162157E-14 -1.66769940E-04 5.60893312E-13 -1.33311466E-14 1.05190992E-14 -6.04493566E-04 -1.35121576E-15 -9.31369288E-05 -3.54573882E-14 1.92533359E-15 -7.45814100E-04 -2.99647181E-16 8.17381437E-05 3.23791347E-15 -4.02402095E-14 1.06492966E-13 -1.69207995E-14 1.52564684E-04 5.78586283E-15 1.56152243E-14 -2.79143158E-04 -2.81148373E-13 -3.16086239E-15 -9.56977130E-15 8.48350032E-14 1.14178465E-14 -2.72627619E-03 1.41088540E-14 -5.47066378E-14 -1.67377070E-03 2.25638441E-03 4.15333313E-02 3.23227620E-02 -2.10899600E-03 1.19045498E-14 4.75026373E-03 7.70362686E-03 -7.25091113E-14 -2.52178398E-02 4.25182425E-04 2.30757544E-13 -4.44820415E-03 1.04988499E-02 -6.34141379E-03 8.88474070E-15 4.19365771E-04 1.06081407E-15 3.23744615E-03 -7.16840105E-04 8.38115555E-15 -3.74318283E-05 3.85882171E-16 6.62392720E-03 -1.55032571E-02 -2.67758057E-02 3.06599189E-02 3.44594831E-15 -3.27470274E-03 1.31316978E-02 -4.62508094E-14 -1.35150959E-02 -8.34483547E-04 2.55974606E-03 5.40153468E-03 -2.25338505E-02 -1.21375255E-14 5.54290498E-03 -1.31487211E-02 9.91973046E-16 5.92834703E-03 Cartesian Gradient R N= 9 -1.38716866E-05 4.69245646E-13 -4.33559783E-05 6.81872611E-05 -5.67817455E-13 1.00534654E-04 -5.43155745E-05 7.40773043E-14 -5.71786760E-05 Cartesian Force Constants R N= 45 4.15615824E-03 -1.00653430E-07 -2.52978299E-04 4.06497093E-03 -2.32500588E-07 7.61962586E-02 -3.81383656E-03 -6.88595631E-07 4.59061413E-03 3.72463086E-01 -1.11751530E-07 2.59775204E-04 -2.64641869E-07 3.16210131E-07 -3.29654320E-04 7.85212590E-03 1.84199025E-07 -5.52481812E-02 4.27176070E-01 1.42113416E-06 5.97366971E-01 -3.42321716E-04 7.89237481E-07 -8.65558507E-03 -3.68649249E-01 -2.04442144E-07 -4.35028196E-01 3.68991571E-01 2.12400525E-07 -6.79690633E-06 4.97139370E-07 3.72406854E-07 6.98791140E-05 -1.60531891E-06 -5.84812256E-07 -6.30822052E-05 -1.19170968E-02 4.83016967E-08 -2.09480773E-02 -4.31766684E-01 -1.15649179E-06 -5.42118790E-01 4.43683781E-01 1.10817891E-06 5.63066868E-01 Dipole Moment R N= 3 -3.19881970E-01 -4.32634699E-13 -3.08108250E-01 Dipole Derivatives R N= 27 1.22339813E-01 -2.60253078E-05 -2.51817672E-01 -8.57530807E-05 -2.02444051E-02 -5.75701153E-05 -1.28283395E-01 -6.05122306E-05 -2.45141863E-01 1.20393091E-01 -1.16258577E-04 2.34780114E+00 -4.79813539E-05 2.43529354E-01 2.34069968E-06 5.24594704E-01 1.17274260E-04 2.33400614E+00 -2.42732915E-01 1.42282458E-04 -2.09598348E+00 1.33734823E-04 -2.23284948E-01 5.52282238E-05 -3.96311308E-01 -5.67623751E-05 -2.08886427E+00 Polarizability R N= 6 4.47251640E+01 1.94773003E-02 4.47271461E+01 9.26801904E+00 1.10992790E-02 1.08149162E+02 Polarizability Derivatives R N= 54 -6.13094912E+00 5.97121459E-09 -3.87820313E+00 -1.94794877E+01 1.79178118E-09 -5.48854619E+00 -4.06452550E-09 -2.54123235E+00 -2.46408072E-08 7.17767922E-09 -1.41361607E+01 7.69904574E-09 -8.31356636E+00 5.44817801E-10 -5.95938728E+00 -2.18743793E+00 1.99332756E-08 -9.60954051E+00 2.12998426E+01 -4.56786536E-08 2.53070165E+01 2.04782332E+01 -1.83425083E-08 -1.36912084E+01 8.89919534E-09 2.69340794E+00 3.96756448E-08 -1.02975846E-08 7.74374333E+00 -1.55016439E-08 2.34309589E+01 -2.26416194E-08 2.16261254E+01 -2.62120490E+00 -8.99874550E-08 -4.03457223E+01 -1.51688935E+01 3.96566259E-08 -2.14288134E+01 -9.98745483E-01 1.65349004E-08 1.91797546E+01 -4.80440653E-09 -1.52175594E-01 -1.50540037E-08 3.17532603E-09 6.39241737E+00 7.82328985E-09 -1.51173926E+01 2.21334140E-08 -1.56667381E+01 4.80864284E+00 6.99920537E-08 4.99552628E+01 HyperPolarizability R N= 10 -2.95092789E+02 -1.43240921E-06 -1.15568420E+02 -3.04714452E-06 -7.39799068E+02 2.94764743E-06 -6.82374804E+02 -3.23821291E+02 2.12273346E-06 -1.31630026E+01 Anisotropic Hyperfine tensors R N= 18 7.98951579E-02 -2.07505269E-13 5.22809335E-02 1.05946702E-01 4.35846551E-13 -1.32176091E-01 2.48239042E-01 -5.11825435E-14 -1.02811532E-01 -4.64113730E-02 1.70397484E-15 -1.45427510E-01 4.18844696E-01 1.02879135E-13 -2.70866993E-01 -2.56759892E-01 -1.64728614E-13 -1.47977702E-01 Isotropic Hyperfine splittings R N= 3 5.89746334E-05 1.74427192E-01 3.17768719E-02 QEq coupling tensors R N= 18 1.90606999E-01 1.86901676E-13 3.06774414E-02 -1.33725553E-01 -3.96927269E-13 -2.21284440E-01 1.71113783E-01 4.03565234E-14 -4.02567374E-01 3.25272080E-01 2.11971527E-14 2.31453591E-01 1.73175190E-01 -1.16565431E-13 -3.12182636E-01 -1.33407253E-01 1.56525073E-13 1.39007446E-01 Mulliken Charges R N= 3 7.76395176E-02 8.75281213E-03 -8.63923297E-02 Optimization MaxStp I 2 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= 2 -3.09419863E+02 0.00000000E+00 Opt point 1 Geometries 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 Opt point 1 Gradient at each geome R N= 9 -1.38716866E-05 4.69245646E-13 -4.33559783E-05 6.81872611E-05 -5.67817455E-13 1.00534654E-04 -5.43155745E-05 7.40773043E-14 -5.71786760E-05 Optimization Number of geometries I N= 1 1