Ag1CORamp1 Freq 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 18 16 1002 0 0 100 6 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 2.552597185562558E+00 SCF Energy R -2.587931556312096E+02 Total Energy R -2.587931556312096E+02 RMS Force R 4.584592836325653E-05 RMS Density R 8.506632446771819E-10 Atomic numbers I N= 3 47 6 8 Nuclear charges R N= 3 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 9 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 6.20162078E-01 -2.76751793E-31 3.68512700E+00 1.09478403E+00 -1.18659500E-30 5.80558146E+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= 3 107 12 16 Real atomic weights R N= 3 1.06905090E+02 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 1 0 0 Nuclear ZEff R N= 3 -2.45340000E+02 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 -1.13570000E-01 0.00000000E+00 0.00000000E+00 MicOpt I N= 3 -1 -1 -1 Constraint Structure R N= 9 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 6.20162078E-01 -2.76751793E-31 3.68512700E+00 1.09478403E+00 -1.18659500E-30 5.80558146E+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 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 2.00000000E+00 0.00000000E+00 2.00000000E+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 2 1 3 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 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-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 -1.79105558E+00 2.02445653E+00 6.07283758E-01 1.01411151E+00 -1.24139640E+00 -4.90142462E-01 1.11283746E+00 1.00000000E+00 -1.07911702E-01 7.40364515E-01 3.72100807E-01 -4.18371335E-02 1.00875981E+00 1.00000000E+00 1.39693793E-01 4.74442076E-01 5.15631074E-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 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 6.20162078E-01 -2.76751793E-31 3.68512700E+00 6.20162078E-01 -2.76751793E-31 3.68512700E+00 6.20162078E-01 -2.76751793E-31 3.68512700E+00 6.20162078E-01 -2.76751793E-31 3.68512700E+00 6.20162078E-01 -2.76751793E-31 3.68512700E+00 1.09478403E+00 -1.18659500E-30 5.80558146E+00 1.09478403E+00 -1.18659500E-30 5.80558146E+00 1.09478403E+00 -1.18659500E-30 5.80558146E+00 1.09478403E+00 -1.18659500E-30 5.80558146E+00 1.09478403E+00 -1.18659500E-30 5.80558146E+00 Alpha Orbital Energies R N= 40 -1.94943962E+01 -1.05755864E+01 -3.88329319E+00 -2.52609350E+00 -2.52218858E+00 -2.52218804E+00 -1.41230159E+00 -7.86675777E-01 -6.94745897E-01 -6.94740336E-01 -6.92318002E-01 -6.11529631E-01 -6.11529140E-01 -6.08018626E-01 -6.08017495E-01 -5.71856322E-01 -3.25703444E-01 -2.83559862E-01 -2.83559627E-01 -1.72796392E-01 -1.72795369E-01 -1.24510084E-01 -6.34996870E-02 -4.89327000E-02 -4.89002041E-02 -4.16435236E-02 1.21276582E-01 1.21279498E-01 2.76833452E-01 3.28848516E-01 3.28867232E-01 3.70754086E-01 3.70762531E-01 4.38995008E-01 4.85726574E-01 5.77243390E-01 5.93658335E-01 5.93665243E-01 1.23256591E+00 2.15636962E+00 Alpha MO coefficients 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2.80442789E-02 3.33363495E-11 1.25743187E-01 -3.53217134E-01 -1.42185190E-01 -6.33461394E-12 -1.60925961E-02 -1.25314580E-12 8.09927008E-01 3.25942826E-01 1.37135106E-11 3.68873177E-02 2.78067504E-12 -3.71065938E-02 6.71541185E-01 -7.77642502E-01 2.39967588E-01 4.59069559E-12 1.07187541E+00 -1.26297664E-01 -2.03305281E-11 -5.29367061E-01 2.29612249E-02 -7.21487115E-05 -2.56397529E-01 1.32876684E-01 -6.50330316E-12 6.16527621E-01 3.97316249E-02 1.41176984E-11 1.32142524E-01 -3.34362670E-10 -4.16725938E-10 8.53573653E-10 2.35086879E-09 -1.14710986E-02 -5.91288086E-10 -8.12683118E-08 3.95505363E-01 1.88634812E-08 9.21668615E-10 -4.15313566E-03 -2.63484945E-10 -2.52565704E-08 6.05903843E-08 -3.10972210E-01 1.42263128E-08 -6.92903363E-02 5.72742897E-08 -1.37336292E-07 7.04922142E-01 -3.22553212E-08 1.57089192E-01 -4.75931798E-11 8.13320209E-10 -1.13162460E-09 -1.12485544E-08 5.63495472E-02 4.08454608E-09 2.38579453E-07 -1.16021274E+00 -5.38162640E-08 3.91530466E-11 -5.16926768E-11 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-7.52948860E-01 -2.98639578E-01 -9.89714445E-12 -3.33421888E-02 -2.39232661E-12 2.79862470E-02 -3.91218199E-01 3.28892073E+00 6.68423318E-02 -4.12000035E-12 2.98555082E-01 -2.02393477E-01 2.63344806E-11 -9.13704807E-01 -8.35182644E-02 1.51615421E+00 -2.44394060E+00 -2.67136308E-02 5.81523331E-12 -1.20922660E-01 2.51563720E-01 -1.73118938E-11 1.12955902E+00 1.66730580E+00 2.65782925E+00 -5.58812298E-01 3.71181747E-02 2.03201685E-12 1.66444987E-01 5.05238760E-01 -3.50660336E-11 2.26698607E+00 -1.75496184E-01 1.29968703E-10 -7.87093141E-01 -1.16168425E-01 -4.59250380E-02 -6.56817560E-12 -5.11076974E-03 -1.57323525E-12 7.07508303E-01 2.79932115E-01 2.13938936E-11 3.11793086E-02 4.99445721E-12 2.61050604E-02 8.84468586E-01 -1.06092107E+00 3.40752540E-02 1.72698145E-11 1.52025128E-01 7.82139111E-01 -6.38720319E-11 3.50514996E+00 -2.84463837E-02 1.43349943E+00 -3.49268296E+00 4.53708802E-02 -5.37668032E-12 2.04075397E-01 2.31637230E-02 2.20580275E-11 9.77766769E-02 Total SCF Density R N= 820 1.98073937E+00 -2.02001153E-02 9.97526000E-02 7.48517349E-03 3.70529171E-03 3.06842291E-03 7.16611418E-06 -8.84292693E-03 1.75247679E-04 1.99681945E+00 -1.91067821E-13 5.15509383E-14 3.96641272E-13 -2.20246760E-14 1.99609121E+00 -9.23447303E-05 -3.97142170E-02 9.07991609E-04 3.24511307E-03 -1.18037773E-13 2.01053722E+00 -2.90730368E-03 8.97151239E-03 4.07915062E-04 1.04485642E-02 -6.93349085E-15 -3.61359423E-03 9.33568286E-04 3.10280732E-13 -4.44816503E-12 -3.38995889E-13 3.12183982E-13 1.12543107E-02 1.65581977E-12 -4.01757841E-13 1.06705166E-04 -1.30361180E-02 3.90676366E-02 1.72590785E-03 -3.53155869E-03 2.28764838E-13 -4.53493708E-03 3.60797858E-03 -1.88195538E-12 1.58568421E-02 9.24093621E-04 -2.82898653E-04 2.64158399E-04 -2.37980243E-03 1.10221854E-13 3.47293000E-04 -1.23010481E-05 1.45521698E-14 -1.00212498E-04 6.79727880E-05 -4.07326763E-13 9.68809271E-12 7.88305142E-13 -6.18744397E-13 -2.45568139E-03 -3.62025013E-12 8.56106307E-13 9.34700846E-06 3.76379647E-12 -5.31312083E-14 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8.20577505E-03 -1.54805160E-12 9.17217376E-04 -2.73142946E-13 1.92242287E-02 -1.09227109E-01 -7.94219109E-02 -1.18630311E-02 3.68445849E-12 -5.12547946E-02 6.67020844E-03 -1.41107140E-12 3.04513802E-02 -2.40821645E-01 5.17855550E-01 5.24504256E-01 3.64150381E-03 2.38814756E-02 9.21290030E-03 -1.15140765E-02 -9.46759028E-14 -3.64585366E-03 8.04571299E-03 1.21054786E-12 1.05772752E-02 4.82153493E-03 -2.71356496E-12 1.92604780E-03 2.55917377E-02 -8.12737576E-02 -2.75345976E-14 -1.88335474E-02 -8.66838139E-15 5.57576979E-03 -2.88764843E-02 -1.12696461E-13 -6.50719645E-03 -2.01556368E-14 2.58684065E-02 -6.98479746E-02 1.98995247E-04 4.81843347E-01 -9.01587182E-14 -2.39254086E-01 7.58080310E-02 5.17046505E-13 -8.69465129E-04 -9.48909727E-03 1.74939845E-02 7.75180873E-02 8.20379079E-01 -2.00477641E-13 6.48476739E-13 -1.05860768E-11 -1.87311630E-13 -1.06923327E-02 -1.96706350E-14 -7.81209116E-13 5.64107333E-03 -1.59275671E-11 -2.04599085E-12 4.37907987E-03 2.09698294E-11 3.99279244E-13 1.25370990E-13 -8.69937853E-02 1.12269164E-14 -1.94758505E-02 -1.93638203E-12 -1.05577810E-12 -2.95926001E-02 -1.52547110E-13 -6.58821664E-03 -4.66776756E-14 -8.68850826E-13 1.84080352E-12 -2.21008178E-13 5.35426318E-01 4.94412406E-14 -1.42927763E-12 7.59969072E-02 -1.23493125E-11 -4.42141948E-14 -1.08017380E-12 5.87697642E-12 2.36841639E-14 8.17667861E-01 1.62441654E-02 1.07303508E-01 4.02988737E-02 -3.71110885E-03 4.04938377E-13 -2.71644984E-02 1.07676931E-02 -6.98880481E-12 5.29953405E-02 1.88781745E-03 1.77627630E-11 1.25877703E-02 -3.63220869E-02 6.09390637E-03 1.65711501E-14 2.86707818E-03 -6.30095309E-15 -2.61476017E-02 -3.34302445E-03 7.15275036E-13 3.68398005E-04 1.64003262E-13 1.15040241E-01 -3.09795566E-01 3.40201032E-04 -2.39650887E-01 6.17427470E-13 -5.34658486E-01 -1.32176379E-03 -3.51884695E-12 7.00236071E-02 -4.24384023E-02 7.83995160E-02 3.47475074E-01 1.21767396E-02 -1.50068592E-13 8.72354225E-01 1.12198616E-03 4.07366310E-03 1.72472154E-03 -4.24955462E-03 -1.97797434E-14 2.83742838E-05 2.29236074E-03 6.65497302E-13 1.74421233E-03 1.64263893E-03 -1.56585073E-12 2.41212560E-04 1.38206932E-02 -5.20642526E-02 5.18626533E-13 -1.19082391E-02 1.14442065E-13 4.41899309E-03 -1.60237598E-02 8.43597303E-14 -3.66176983E-03 1.97533312E-14 2.90350299E-03 -7.46155771E-03 4.86916752E-04 1.69608781E-01 -2.99840670E-13 -5.27559883E-02 2.45070212E-02 2.70752662E-13 -3.53016684E-03 -7.52652922E-03 1.82051804E-02 2.33974950E-02 2.73142890E-01 -4.29340722E-13 -3.19323707E-02 9.32671016E-02 -5.07548306E-14 3.73703651E-13 -3.77803364E-12 -6.62702573E-14 -4.25458895E-03 -8.18234205E-14 -2.71112475E-13 1.89348374E-03 -5.69359068E-12 -7.34174571E-13 1.58644613E-03 7.60392538E-12 -5.71893970E-13 1.22327172E-14 -5.47539796E-02 1.47592515E-14 -1.22108711E-02 -8.99425623E-13 -3.90459350E-13 -1.69156820E-02 -5.14366952E-14 -3.76173402E-03 7.36946903E-15 -4.25362869E-13 7.67786037E-13 -2.66876511E-13 1.81426340E-01 -2.90450066E-13 -5.26041392E-13 2.52975869E-02 -4.44335025E-12 -1.29986733E-13 -1.53367906E-13 2.47408981E-12 -6.64527482E-14 2.80293503E-01 5.44515819E-13 -2.00888751E-13 9.65179730E-02 5.00013133E-03 1.86269656E-02 7.36436982E-03 -2.39568677E-05 1.29190901E-13 -4.31574385E-03 1.82048068E-03 -1.50454512E-12 9.85172801E-03 2.12782128E-04 3.82716552E-12 2.49374168E-03 -3.29422343E-02 -1.72260123E-04 1.28240221E-12 1.34808331E-03 2.17116643E-13 -9.45017365E-03 2.43364251E-04 5.12976467E-13 4.48266596E-04 9.75724275E-14 1.24633920E-02 -3.17834032E-02 2.67116691E-03 -5.29526699E-02 -4.18912085E-13 -5.49923224E-02 -3.72596981E-03 -8.33188443E-13 8.66728186E-03 -3.32975999E-02 8.06450877E-02 1.04116183E-01 -3.20423337E-02 -1.03420378E-12 1.37179346E-01 -1.45510725E-02 -2.42520821E-13 3.13743842E-02 Cartesian Gradient R N= 9 1.76836122E-05 -3.75996831E-15 -2.16432108E-05 -5.57372491E-05 -6.17174804E-14 -7.08685687E-05 3.80536369E-05 6.54774488E-14 9.25117796E-05 Cartesian Force Constants R N= 45 4.08920953E-03 2.79383994E-10 2.28544135E-03 9.35815576E-03 1.80895568E-09 4.67086257E-02 -8.30345894E-03 -4.54983674E-09 -9.66553086E-03 7.68718075E-02 7.98450605E-10 -6.43284085E-03 8.54825828E-09 -2.49175117E-08 1.84908930E-02 -9.64543391E-03 -1.62746263E-08 -5.21781195E-02 2.61862058E-01 -8.18297005E-08 1.19085769E+00 4.21424940E-03 4.27256455E-09 3.07374992E-04 -6.85683486E-02 2.41165225E-08 -2.52216624E-01 6.43540992E-02 -1.08256854E-09 4.14739951E-03 -1.03590105E-08 2.94693018E-08 -1.20580522E-02 9.80909437E-08 -2.83863064E-08 7.91065277E-03 2.87278176E-04 1.44647773E-08 5.46949388E-03 -2.52196527E-01 7.32819031E-08 -1.13867957E+00 2.51909249E-01 -8.77315009E-08 1.13321007E+00 Dipole Moment R N= 3 -1.25900946E-01 -5.45190064E-12 3.38541209E-01 Dipole Derivatives R N= 27 8.50288676E-01 5.97472441E-08 -1.69781823E-02 -7.07899149E-09 8.54114015E-01 -3.03160147E-08 -1.69835989E-02 6.69030033E-07 7.77910941E-01 1.27369387E-01 -1.94992308E-06 1.61084949E-01 -1.04443417E-07 9.13832749E-02 -1.36623836E-07 1.60809093E-01 -6.41312919E-06 8.11046114E-01 2.23419374E-02 1.88981540E-06 -1.44106762E-01 1.11634561E-07 5.45027109E-02 1.66849255E-07 -1.43825494E-01 5.74419100E-06 -5.88957058E-01 Polarizability R N= 6 1.59972589E+01 8.08231375E-06 1.53493659E+01 2.89660205E+00 1.04288398E-05 2.83144516E+01 Polarizability Derivatives R N= 54 -3.54723249E-01 9.12261290E-10 2.67639351E-01 -1.30176850E+00 -1.86355491E-09 1.10730984E+00 1.70096514E-10 -3.32167937E-01 4.05565442E-09 2.27145999E-09 -1.48907783E+00 2.33743846E-09 1.38958176E+00 -2.05307420E-09 1.20335030E+00 5.07290705E-01 6.77843460E-10 1.98237316E+00 -1.28083325E+00 5.56566213E-11 -3.26319616E-01 -2.48078493E+00 7.79764306E-09 -3.47135883E+00 1.15521693E-09 -3.98967638E-01 -4.95160761E-09 -5.01608683E-09 -1.77870253E+00 -2.07256632E-09 -2.16625983E+00 8.78355928E-09 -1.46726607E+00 -3.53638599E+00 1.61247672E-08 -1.90729705E+01 1.63555650E+00 -9.71505424E-10 5.86802658E-02 3.78255344E+00 -5.95134402E-09 2.36404899E+00 -1.09278312E-09 7.31135574E-01 8.81037059E-10 2.70354154E-09 3.26778036E+00 -1.97892655E-10 7.76678067E-01 -6.71965846E-09 2.63915767E-01 3.02909528E+00 -1.68361840E-08 1.70905974E+01 HyperPolarizability R N= 10 -2.94842956E+01 -8.61939976E-08 -1.02531996E+01 -1.89687788E-07 -4.03091028E+01 -9.90073330E-08 -4.59403318E+01 1.50424000E+01 -3.50685975E-07 -2.43516204E+01 QEq coupling tensors R N= 18 -4.72109383E-02 9.18494757E-14 -5.51051979E-02 3.53710733E-02 -1.02627117E-13 1.02316136E-01 -2.50366148E-01 -8.03952751E-13 -2.91990487E-01 1.86360565E-01 -1.14913041E-12 5.42356635E-01 -1.29402400E-01 1.69288952E-13 -1.50765717E-01 9.59536513E-02 -1.21771169E-12 2.80168117E-01 Mulliken Charges R N= 3 7.64124614E-01 1.56651026E-01 7.92243602E-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 -2.58793156E+02 0.00000000E+00 Opt point 1 Geometries R N= 9 -2.83653589E-01 1.46335056E-30 -3.68474601E-01 6.20162078E-01 -2.76751793E-31 3.68512700E+00 1.09478403E+00 -1.18659500E-30 5.80558146E+00 Opt point 1 Gradient at each geome R N= 9 1.76836122E-05 -3.75996831E-15 -2.16432108E-05 -5.57372491E-05 -6.17174804E-14 -7.08685687E-05 3.80536369E-05 6.54774488E-14 9.25117796E-05 Optimization Number of geometries I N= 1 1