Hex Anti Opt FOpt RHF 3-21G Number of atoms I 16 Info1-9 I N= 9 85 84 0 0 0 110 2 1 2 Full Title C N= 1 Hex Anti Opt Route C N= 3 # opt hf/3-21g geom=connectivity Charge I 0 Multiplicity I 1 Number of electrons I 46 Number of alpha electrons I 23 Number of beta electrons I 23 Number of basis functions I 74 Number of independent functions I 74 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 16 6 1 1 6 1 1 6 6 1 1 1 6 6 1 1 1 Nuclear charges R N= 16 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 48 1.05486027E+00 -5.83301411E-01 1.01946403E+00 8.04597766E-01 -2.22411764E+00 2.22925466E+00 8.53427692E-01 1.08697288E+00 2.18689985E+00 -1.05474497E+00 -5.83414233E-01 -1.01938138E+00 -8.04444860E-01 -2.22428742E+00 -2.22910897E+00 -8.53336525E-01 1.08676683E+00 -2.18689687E+00 3.64645530E+00 -6.55194159E-01 -1.67188639E-01 5.33150802E+00 1.16670752E+00 -4.09558927E-03 4.07541317E+00 -2.33298323E+00 -1.23658352E+00 7.14328704E+00 1.03329199E+00 -9.06401589E-01 4.97029515E+00 2.86818848E+00 1.04417317E+00 -3.64644827E+00 -6.55227122E-01 1.67230150E-01 -5.33158629E+00 1.16673790E+00 4.05406802E-03 -4.07561833E+00 -2.33300769E+00 1.23647503E+00 -7.14344884E+00 1.03344603E+00 9.06167976E-01 -4.97043670E+00 2.86787877E+00 -1.04447559E+00 Number of symbols in /Mol/ I 0 Redundant internal dimensions I N= 4 68 15 24 29 Redundant internal coordinate indices I N= 272 1 2 0 0 1 3 0 0 1 4 0 0 1 7 0 0 4 5 0 0 4 6 0 0 4 12 0 0 7 8 0 0 7 9 0 0 8 10 0 0 8 11 0 0 12 13 0 0 12 14 0 0 13 15 0 0 13 16 0 0 2 1 3 0 2 1 4 0 2 1 7 0 3 1 4 0 3 1 7 0 4 1 7 0 1 4 5 0 1 4 6 0 1 4 12 0 5 4 6 0 5 4 12 0 6 4 12 0 1 7 8 0 1 7 9 0 8 7 9 0 7 8 10 0 7 8 11 0 10 8 11 0 4 12 13 0 4 12 14 0 13 12 14 0 12 13 15 0 12 13 16 0 15 13 16 0 2 1 4 5 2 1 4 6 2 1 4 12 3 1 4 5 3 1 4 6 3 1 4 12 7 1 4 5 7 1 4 6 7 1 4 12 2 1 7 8 2 1 7 9 3 1 7 8 3 1 7 9 4 1 7 8 4 1 7 9 1 4 12 13 1 4 12 14 5 4 12 13 5 4 12 14 6 4 12 13 6 4 12 14 1 7 8 10 1 7 8 11 9 7 8 10 9 7 8 11 4 12 13 15 4 12 13 16 14 12 13 15 14 12 13 16 Redundant internal coordinates R N= 68 2.05389937E+00 2.04775430E+00 2.93382428E+00 2.85125900E+00 2.05391231E+00 2.04772131E+00 2.85133829E+00 2.48703192E+00 2.03533448E+00 2.02842279E+00 2.03085685E+00 2.48714155E+00 2.03529339E+00 2.02840384E+00 2.03069538E+00 1.87950055E+00 1.89831063E+00 1.91319743E+00 1.90232683E+00 1.92542828E+00 1.94373252E+00 1.89833695E+00 1.90230359E+00 1.94376381E+00 1.87948317E+00 1.91320828E+00 1.92539942E+00 2.17738625E+00 2.01641587E+00 2.08924510E+00 2.12682637E+00 2.12596997E+00 2.03038597E+00 2.17741406E+00 2.01645803E+00 2.08917709E+00 2.12691415E+00 2.12592056E+00 2.03034700E+00 -1.13315569E+00 3.10540314E+00 9.77180205E-01 3.10538414E+00 1.06075766E+00 -1.06746527E+00 9.77129617E-01 -1.06749686E+00 3.08746551E+00 -2.17201311E+00 9.87567633E-01 -1.05189207E-01 3.05439154E+00 2.00962786E+00 -1.11397670E+00 2.00956051E+00 -1.11417142E+00 -2.17202021E+00 9.87433164E-01 -1.05228441E-01 3.05422494E+00 -3.12657430E+00 1.77469131E-02 -3.66886364E-03 3.14065235E+00 -3.12663876E+00 1.79472431E-02 -3.59990929E-03 3.14098609E+00 ZRed-IntVec I N= 68 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ZRed-FPVec R N= 68 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 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 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 ZRed-Constraint1 R N= 68 2.11110029E+00 2.11108920E+00 2.91017824E+00 2.91017824E+00 2.11110029E+00 2.11108920E+00 2.91017824E+00 2.83506163E+00 2.11108920E+00 2.21097958E+00 2.29595192E+00 2.83506163E+00 2.11108920E+00 1.94660632E+00 1.94652675E+00 1.88832404E+00 1.88828836E+00 1.93251294E+00 1.88831008E+00 1.93257139E+00 1.93230346E+00 1.88828836E+00 1.88831008E+00 1.93230346E+00 1.88832404E+00 1.93251294E+00 1.93257139E+00 1.82264734E+00 1.88831008E+00 2.36020820E+00 2.09439510E+00 2.09439510E+00 1.46575537E+00 1.57079633E+00 1.88831008E+00 2.61664111E+00 2.03082331E+00 2.03089323E+00 2.14552990E+00 -1.09953022E+00 -3.14149427E+00 1.02103733E+00 -3.14149427E+00 1.09972699E+00 -1.02092672E+00 1.02103733E+00 -1.02092672E+00 -3.14158044E+00 -2.61372584E+00 1.07079835E+00 -5.19205699E-01 -3.11786682E+00 1.57515965E+00 -1.02350147E+00 1.69558737E+00 -1.02061780E+00 -2.49329812E+00 1.07368202E+00 -3.98777980E-01 -3.11498315E+00 3.04922358E+00 -1.46840025E+00 -8.63479310E-01 9.02082175E-01 -1.76879216E+00 1.76872959E+00 4.74514986E-01 -2.27114856E+00 ZRed-Constraint2 R N= 68 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 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 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 Force Field I 0 Atom Types C N= 16 Int Atom Types I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MM charges R N= 16 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 Integer atomic weights I N= 16 12 1 1 12 1 1 12 12 1 1 1 12 12 1 1 1 Real atomic weights R N= 16 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 16 0 1 1 0 1 1 0 0 1 1 1 0 0 1 1 1 Nuclear ZEff R N= 16 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 16 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 Nuclear GFac R N= 16 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 16 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Number of residues I 0 Number of secondary structures I 0 Number of contracted shells I 38 Number of primitive shells I 66 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 1 Largest degree of contraction I 3 Shell types I N= 38 0 -1 -1 0 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Number of primitives per shell I N= 38 3 2 1 2 1 2 1 3 2 1 2 1 2 1 3 2 1 3 2 1 2 1 2 1 2 1 3 2 1 3 2 1 2 1 2 1 2 1 Shell to atom map I N= 38 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 Primitive exponents R N= 66 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 Contraction coefficients R N= 66 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 P(S=P) Contraction coefficients R N= 66 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+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 2.36459947E-01 8.60618806E-01 1.00000000E+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 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+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 2.36459947E-01 8.60618806E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 1.00000000E+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 Coordinates of each shell R N= 114 1.05486027E+00 -5.83301411E-01 1.01946403E+00 1.05486027E+00 -5.83301411E-01 1.01946403E+00 1.05486027E+00 -5.83301411E-01 1.01946403E+00 8.04597766E-01 -2.22411764E+00 2.22925466E+00 8.04597766E-01 -2.22411764E+00 2.22925466E+00 8.53427692E-01 1.08697288E+00 2.18689985E+00 8.53427692E-01 1.08697288E+00 2.18689985E+00 -1.05474497E+00 -5.83414233E-01 -1.01938138E+00 -1.05474497E+00 -5.83414233E-01 -1.01938138E+00 -1.05474497E+00 -5.83414233E-01 -1.01938138E+00 -8.04444860E-01 -2.22428742E+00 -2.22910897E+00 -8.04444860E-01 -2.22428742E+00 -2.22910897E+00 -8.53336525E-01 1.08676683E+00 -2.18689687E+00 -8.53336525E-01 1.08676683E+00 -2.18689687E+00 3.64645530E+00 -6.55194159E-01 -1.67188639E-01 3.64645530E+00 -6.55194159E-01 -1.67188639E-01 3.64645530E+00 -6.55194159E-01 -1.67188639E-01 5.33150802E+00 1.16670752E+00 -4.09558927E-03 5.33150802E+00 1.16670752E+00 -4.09558927E-03 5.33150802E+00 1.16670752E+00 -4.09558927E-03 4.07541317E+00 -2.33298323E+00 -1.23658352E+00 4.07541317E+00 -2.33298323E+00 -1.23658352E+00 7.14328704E+00 1.03329199E+00 -9.06401589E-01 7.14328704E+00 1.03329199E+00 -9.06401589E-01 4.97029515E+00 2.86818848E+00 1.04417317E+00 4.97029515E+00 2.86818848E+00 1.04417317E+00 -3.64644827E+00 -6.55227122E-01 1.67230150E-01 -3.64644827E+00 -6.55227122E-01 1.67230150E-01 -3.64644827E+00 -6.55227122E-01 1.67230150E-01 -5.33158629E+00 1.16673790E+00 4.05406802E-03 -5.33158629E+00 1.16673790E+00 4.05406802E-03 -5.33158629E+00 1.16673790E+00 4.05406802E-03 -4.07561833E+00 -2.33300769E+00 1.23647503E+00 -4.07561833E+00 -2.33300769E+00 1.23647503E+00 -7.14344884E+00 1.03344603E+00 9.06167976E-01 -7.14344884E+00 1.03344603E+00 9.06167976E-01 -4.97043670E+00 2.86787877E+00 -1.04447559E+00 -4.97043670E+00 2.86787877E+00 -1.04447559E+00 Constraint Structure R N= 48 -8.58006192E-01 -1.21192110E+00 -1.00182696E+00 -4.97162986E-01 -3.12006375E+00 -1.82979329E+00 -5.67964575E-01 2.29488493E-01 -2.51672361E+00 1.11101881E+00 -7.41580376E-01 1.08883264E+00 8.21066910E-01 -2.18313698E+00 2.60362203E+00 7.50091042E-01 1.16646580E+00 1.91695615E+00 -3.55803145E+00 -1.04893221E+00 7.16885816E-02 -4.27486313E+00 1.67737327E+00 -2.29949020E-01 -3.74524162E+00 -2.48694419E+00 1.60588919E+00 -6.32265656E+00 2.34392791E+00 2.70728201E-01 -3.64697255E+00 3.21194852E+00 1.35820320E+00 3.81104339E+00 -9.04536700E-01 1.53104198E-02 3.88418070E+00 1.91900187E+00 -2.29343029E-01 4.06735008E+00 -2.81923340E+00 -8.36124276E-01 3.58824645E+00 2.63986865E+00 -2.01317323E+00 4.86119108E+00 2.88125037E+00 1.15213984E+00 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 4 40 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 Num RLSW I 40 RLSW R N= 40 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 MxBond I 4 NBond I N= 16 4 1 1 4 1 1 3 3 1 1 1 3 3 1 1 1 IBond I N= 64 2 3 4 7 1 0 0 0 1 0 0 0 5 6 12 1 4 0 0 0 4 0 0 0 8 9 1 0 10 11 7 0 7 0 0 0 8 0 0 0 8 0 0 0 13 14 4 0 15 16 12 0 12 0 0 0 13 0 0 0 13 0 0 0 RBond R N= 64 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.001772756118306E+00 SCF Energy R -2.316926023536260E+02 Total Energy R -2.316926023536260E+02 RMS Force R 2.106221075095711E-05 RMS Density R 2.297244049675381E-09 External E-field R N= 35 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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-3.24601244E-04 6.56069721E-04 -2.29789720E-04 -3.40725984E-04 -1.22658543E-03 -5.61719070E-04 -1.86717122E-03 1.34236862E-03 3.69164657E-05 1.35688194E-02 -6.94555876E-03 2.76850095E-02 -1.32285585E-03 -3.40490247E-03 -1.05328165E-03 -9.22600232E-04 1.17104546E-03 -1.77064081E-03 9.76393307E-03 -7.12715634E-03 -2.62823735E-03 -2.81726441E-03 -3.23583389E-03 -1.52549909E-03 -3.42727370E-03 4.84828820E-03 2.51493084E-03 -8.82192467E-04 8.64634465E-04 -6.11626332E-04 1.73104091E-03 -8.25136862E-04 1.02182883E-03 -1.43154202E-03 -7.40969726E-04 5.62898067E-05 -1.90356732E-03 2.05196552E-03 3.32861426E-03 1.90545751E-03 -1.17869400E-03 4.75097630E-04 -3.13927690E-03 -4.00218487E-03 2.37613130E-03 7.94282004E-03 -3.92458332E-03 -4.31598657E-03 2.06100862E-03 -2.88536116E-03 1.18554717E-03 4.55351177E-05 -4.94664418E-05 4.45078650E-04 -4.85020037E-05 -1.43503563E-04 3.51041528E-04 -2.49363122E-04 -3.44364682E-04 1.50180409E-04 8.70238253E-04 -1.16476957E-03 8.81874657E-04 -1.15313317E-03 1.23257193E-03 -8.02435899E-04 2.09646460E-03 -2.02038585E-03 1.89607620E-03 -2.22077425E-03 2.04089990E-03 -2.07595055E-03 -2.88262720E-04 -1.26800275E-03 5.62854911E-04 -4.16885119E-04 -9.18298793E-03 1.44354895E-02 -4.55772856E-04 3.07891088E-02 QEq coupling tensors R N= 96 -4.72671498E-02 1.11960878E-02 6.21977512E-02 -1.36292571E-02 2.69492640E-03 -1.49306013E-02 1.52708805E-01 -4.96959215E-02 -1.50857822E-01 3.65990412E-02 2.37009922E-01 -1.85098332E-03 1.56837103E-01 3.90041087E-02 -1.66743175E-01 2.81321401E-02 -2.36882164E-01 9.90607259E-03 -4.72986914E-02 -1.11944467E-02 6.22189393E-02 -1.35993947E-02 -2.71967869E-03 -1.49202478E-02 1.52700205E-01 4.97025302E-02 -1.50873164E-01 3.65995652E-02 -2.36994188E-01 -1.82704062E-03 1.56853500E-01 -3.90022650E-02 -1.66732014E-01 2.81332742E-02 2.36915195E-01 9.87851332E-03 7.90440691E-02 1.29101544E-01 9.15729188E-02 -9.66513034E-02 1.35188884E-01 -1.70616988E-01 7.72667450E-02 1.03688199E-01 6.06338112E-02 -8.85437770E-02 1.06261565E-01 -1.37900556E-01 1.43915118E-01 8.41752387E-02 -1.82453279E-01 6.29125949E-02 -2.30856815E-01 3.85381613E-02 -2.48717456E-01 2.64795853E-02 1.69343674E-01 2.15907904E-01 -2.31735530E-02 7.93737823E-02 1.52914115E-01 7.33586985E-02 -1.96183958E-01 5.50155317E-02 -2.33821119E-01 4.32698422E-02 7.90372068E-02 -1.29074678E-01 9.15792518E-02 -9.66293749E-02 -1.35237286E-01 -1.70616459E-01 7.72396843E-02 -1.03658840E-01 6.06528815E-02 -8.85609561E-02 -1.06325010E-01 -1.37892566E-01 1.43914318E-01 -8.42292122E-02 -1.82486199E-01 6.29408191E-02 2.30861839E-01 3.85718813E-02 -2.48772960E-01 -2.64611609E-02 1.69359069E-01 2.15889583E-01 2.31607359E-02 7.94138914E-02 1.52986408E-01 -7.33794474E-02 -1.96185975E-01 5.50483233E-02 2.33971070E-01 4.31995671E-02 Mulliken Charges R N= 16 -4.52666654E-01 2.18345173E-01 2.25727519E-01 -4.52660858E-01 2.18339273E-01 2.25732914E-01 -2.07057874E-01 -4.19503360E-01 2.19627253E-01 2.09975540E-01 2.05556468E-01 -2.07073032E-01 -4.19512015E-01 2.19625103E-01 2.09980789E-01 2.05563762E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 48 Opt point 1 Results for each geome R N= 30 -2.31278841E+02 0.00000000E+00 -2.31383187E+02 0.00000000E+00 -2.31504214E+02 0.00000000E+00 -2.31609147E+02 0.00000000E+00 -2.31665758E+02 0.00000000E+00 -2.31690390E+02 0.00000000E+00 -2.31689842E+02 0.00000000E+00 -2.31691109E+02 0.00000000E+00 -2.31692449E+02 0.00000000E+00 -2.31692075E+02 0.00000000E+00 -2.31692574E+02 0.00000000E+00 -2.31692451E+02 0.00000000E+00 -2.31692600E+02 0.00000000E+00 -2.31692595E+02 0.00000000E+00 -2.31692602E+02 0.00000000E+00 Opt point 1 Geometries R N= 720 -8.58006192E-01 -1.21192110E+00 -1.00182696E+00 -4.97162986E-01 -3.12006375E+00 -1.82979329E+00 -5.67964575E-01 2.29488493E-01 -2.51672361E+00 1.11101881E+00 -7.41580376E-01 1.08883264E+00 8.21066910E-01 -2.18313698E+00 2.60362203E+00 7.50091042E-01 1.16646580E+00 1.91695615E+00 -3.55803145E+00 -1.04893221E+00 7.16885816E-02 -4.27486313E+00 1.67737327E+00 -2.29949020E-01 -3.74524162E+00 -2.48694419E+00 1.60588919E+00 -6.32265656E+00 2.34392791E+00 2.70728201E-01 -3.64697255E+00 3.21194852E+00 1.35820320E+00 3.81104339E+00 -9.04536700E-01 1.53104198E-02 3.88418070E+00 1.91900187E+00 -2.29343029E-01 4.06735008E+00 -2.81923340E+00 -8.36124276E-01 3.58824645E+00 2.63986865E+00 -2.01317323E+00 4.86119108E+00 2.88125037E+00 1.15213984E+00 -9.16751760E-01 -1.08706388E+00 -1.03143627E+00 -5.75554585E-01 -2.94327960E+00 -1.93326327E+00 -5.76964144E-01 3.94635638E-01 -2.45692924E+00 1.00521454E+00 -7.62059328E-01 1.14135398E+00 6.36151231E-01 -2.25694953E+00 2.57216684E+00 6.50799178E-01 1.09092358E+00 2.04122238E+00 -3.64105305E+00 -9.26433112E-01 -2.12254617E-02 -4.43554176E+00 1.67995206E+00 -1.82906122E-01 -3.88225584E+00 -2.43109058E+00 1.40085094E+00 -6.51117286E+00 2.10096959E+00 3.05954867E-01 -3.82134171E+00 3.18929710E+00 1.33589114E+00 3.75302985E+00 -9.32074883E-01 7.54387275E-02 4.31776407E+00 1.77210978E+00 -2.48603266E-01 3.97718665E+00 -2.78580132E+00 -8.49843300E-01 4.45680325E+00 2.47645628E+00 -2.09711387E+00 5.15037749E+00 2.69825501E+00 1.28533401E+00 -9.97141651E-01 -8.64071594E-01 -1.05671404E+00 -6.46134354E-01 -2.62659690E+00 -2.05668228E+00 -6.25752535E-01 6.64672806E-01 -2.34734487E+00 8.45182113E-01 -7.20456112E-01 1.22349719E+00 3.92334364E-01 -2.28577952E+00 2.52478683E+00 4.58234845E-01 1.03374752E+00 2.21611890E+00 -3.75641157E+00 -7.56559596E-01 -1.39532881E-01 -4.73537050E+00 1.58572906E+00 -1.31851027E-01 -4.03340348E+00 -2.34870781E+00 1.09874163E+00 -6.79789714E+00 1.53443893E+00 2.90288234E-01 -4.21286036E+00 3.10747496E+00 1.22363357E+00 3.67372687E+00 -8.43483986E-01 1.48876966E-01 4.99077163E+00 1.45765238E+00 -2.71168448E-01 3.94138042E+00 -2.60647063E+00 -8.31092887E-01 5.76654746E+00 1.89450661E+00 -2.11659982E+00 5.63300936E+00 2.47985313E+00 1.35950415E+00 -9.30485800E-01 -7.29134579E-01 -1.03652560E+00 -5.63225543E-01 -2.42628687E+00 -2.11832526E+00 -5.97246814E-01 8.62795475E-01 -2.24968975E+00 9.10777108E-01 -6.53359654E-01 1.25790734E+00 5.41104160E-01 -2.26076416E+00 2.47760792E+00 5.51651076E-01 1.03683702E+00 2.33804488E+00 -3.70651261E+00 -7.42490623E-01 -1.48038337E-01 -5.00028974E+00 1.39849444E+00 -8.28456736E-02 -4.03548919E+00 -2.42146950E+00 9.37350052E-01 -6.98370710E+00 1.06617851E+00 3.74189862E-01 -4.60458756E+00 3.22558723E+00 6.39333140E-01 3.63082742E+00 -6.55084672E-01 1.40641155E-01 5.08957545E+00 1.25691659E+00 -2.57229168E-01 4.07139609E+00 -2.34937159E+00 -8.80993568E-01 6.30309704E+00 1.29817031E+00 -1.91045902E+00 5.35365689E+00 2.71627462E+00 1.14948344E+00 -9.51012568E-01 -6.71625016E-01 -1.04742032E+00 -6.41025031E-01 -2.31046229E+00 -2.24648815E+00 -6.26406123E-01 1.00496656E+00 -2.17506675E+00 9.66183180E-01 -7.50380176E-01 1.17605082E+00 6.28449994E-01 -2.43019552E+00 2.30472262E+00 6.75494610E-01 8.91527474E-01 2.36879338E+00 -3.68928340E+00 -7.22667509E-01 -9.97464484E-02 -5.08940167E+00 1.36462844E+00 4.58207366E-03 -4.16804964E+00 -2.47408261E+00 8.23943698E-01 -7.04111972E+00 1.12902740E+00 6.34535002E-01 -4.59848991E+00 3.34838228E+00 1.09383426E-01 3.60788316E+00 -7.24492622E-01 5.54865073E-02 5.15799333E+00 1.32932085E+00 -1.50466967E-01 4.07125819E+00 -2.41947372E+00 -9.96694189E-01 6.72686489E+00 1.30854363E+00 -1.43862120E+00 4.95885056E+00 3.00306298E+00 9.84578168E-01 -9.86435682E-01 -5.83468995E-01 -1.05262254E+00 -7.19129761E-01 -2.18586848E+00 -2.30943059E+00 -7.09063342E-01 1.12735246E+00 -2.14473325E+00 1.04143743E+00 -7.02925392E-01 1.06738103E+00 7.55237586E-01 -2.41260297E+00 2.16112678E+00 7.80526616E-01 9.07982315E-01 2.31120851E+00 -3.64748498E+00 -6.70574107E-01 -4.41988278E-03 -5.18096415E+00 1.22456319E+00 8.95930423E-02 -4.26074987E+00 -2.42277160E+00 8.18556320E-01 -7.02341679E+00 1.07555933E+00 9.31440183E-01 -4.69943376E+00 3.06361721E+00 -6.30343485E-01 3.63385283E+00 -6.87248765E-01 -3.28033706E-02 5.14881724E+00 1.25866060E+00 -6.25801065E-02 4.17311859E+00 -2.37750560E+00 -1.04104366E+00 6.95624112E+00 1.17615975E+00 -9.65512671E-01 4.69133349E+00 3.01403836E+00 8.41442814E-01 1.03364511E+00 -6.35023648E-01 1.03243686E+00 7.72771709E-01 -2.27619538E+00 2.24226596E+00 8.19130857E-01 1.03685956E+00 2.19568911E+00 -1.06037714E+00 -6.34210820E-01 -1.02442735E+00 -8.01941366E-01 -2.29079980E+00 -2.21312248E+00 -8.16826589E-01 1.02033669E+00 -2.20880430E+00 3.63158824E+00 -6.92917979E-01 -1.37836959E-01 5.28679104E+00 1.24198240E+00 -5.18056989E-02 4.16769692E+00 -2.45825874E+00 -1.00471830E+00 7.15932363E+00 1.12724173E+00 -8.32338482E-01 4.86386785E+00 2.95603199E+00 9.59679372E-01 -3.66468883E+00 -6.65632180E-01 1.49845328E-01 -5.23950349E+00 1.25122159E+00 3.01878634E-02 -4.25204549E+00 -2.43790899E+00 9.60342202E-01 -7.08603927E+00 1.17241219E+00 8.57745507E-01 -4.75066779E+00 2.95776461E+00 -9.47138812E-01 1.02995567E+00 -6.05711991E-01 1.05343536E+00 7.42195056E-01 -2.21616582E+00 2.29160583E+00 7.94602828E-01 1.08743278E+00 2.17406247E+00 -1.02152651E+00 -6.49156890E-01 -1.04917181E+00 -7.30868905E-01 -2.31832195E+00 -2.20984353E+00 -7.70761177E-01 9.83967278E-01 -2.25313184E+00 3.64671117E+00 -6.92354620E-01 -6.59952425E-02 5.27072511E+00 1.22686078E+00 -3.91718312E-02 4.11709011E+00 -2.41916896E+00 -1.03458697E+00 7.03764460E+00 1.14557780E+00 -1.02349577E+00 4.82002137E+00 2.98525818E+00 8.53297644E-01 -3.66514154E+00 -6.84043575E-01 7.41478061E-02 -5.26711289E+00 1.22629166E+00 1.56935724E-02 -4.14185158E+00 -2.33768538E+00 1.15046924E+00 -7.05735810E+00 1.16424178E+00 9.77462805E-01 -4.77238026E+00 2.99355216E+00 -8.59466982E-01 -1.04096429E+00 -6.12269986E-01 -1.03746499E+00 -7.71820980E-01 -2.25334591E+00 -2.24150931E+00 -8.13593499E-01 1.05731687E+00 -2.20023534E+00 1.03414118E+00 -6.13875874E-01 1.04081841E+00 7.64610203E-01 -2.25712522E+00 2.24120934E+00 8.09506696E-01 1.05127452E+00 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-3.63767816E+00 -6.55909258E-01 1.76799563E-01 -5.34053613E+00 1.15045952E+00 -7.61044383E-03 -4.09300539E+00 -2.38646741E+00 1.14991715E+00 -7.12460969E+00 1.03411569E+00 9.47700953E-01 -4.96030264E+00 2.88806910E+00 -9.86747787E-01 -1.05218080E+00 -5.78343488E-01 -1.02135839E+00 -7.96140833E-01 -2.21468035E+00 -2.23508782E+00 -8.51014178E-01 1.09584695E+00 -2.18263682E+00 1.05602746E+00 -5.82097559E-01 1.02077479E+00 8.01322090E-01 -2.22279755E+00 2.22951379E+00 8.52969366E-01 1.08950404E+00 2.18598377E+00 -3.64622078E+00 -6.58737545E-01 1.61673132E-01 -5.33499972E+00 1.16274516E+00 4.77056684E-03 -4.07612333E+00 -2.33953951E+00 1.22449584E+00 -7.13574918E+00 1.03761063E+00 9.31559831E-01 -4.97606093E+00 2.86775062E+00 -1.04042912E+00 3.64683752E+00 -6.54852294E-01 -1.65064035E-01 5.32829413E+00 1.16627398E+00 -6.76210501E-03 4.08079154E+00 -2.33945018E+00 -1.22175838E+00 7.14513873E+00 1.02849665E+00 -8.98215809E-01 4.96831984E+00 2.86732917E+00 1.04237098E+00 1.05893421E+00 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6.51298850E-05 2.81391025E-05 9.80539525E-06 -2.79757877E-05 2.28466598E-05 -2.28151585E-05 2.30453534E-05 2.21872558E-06 3.31793034E-06 -2.46844360E-06 -4.41455093E-06 -2.41648371E-06 6.89492822E-07 -1.09561418E-06 8.04684479E-07 4.12801728E-06 -6.04877703E-06 Optimization Number of geometries I N= 1 15 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 Atom Modified Types C N= 16 Int Atom Modified Types I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 16 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 Link Distances R N= 64 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 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 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 Cartesian Gradient R N= 48 4.07061492E-05 7.51643103E-06 2.66428069E-05 -3.40782492E-06 -1.44157135E-06 -7.50728040E-06 -8.52532204E-06 6.83055301E-06 1.50414277E-06 -1.33184090E-05 5.96354223E-06 -3.53049657E-05 4.97745886E-06 -3.12176007E-06 3.46027033E-07 8.09718553E-06 -4.13933723E-06 6.46258010E-06 3.72702901E-05 2.47476249E-05 -8.46267482E-06 -2.89241338E-05 -7.46552112E-05 -4.87037054E-06 -1.12982735E-05 -1.34561987E-05 -1.19052748E-05 3.39809799E-06 -1.07925899E-05 -8.55053621E-06 -1.76715862E-05 6.51298850E-05 2.81391025E-05 9.80539525E-06 -2.79757877E-05 2.28466598E-05 -2.28151585E-05 2.30453534E-05 2.21872558E-06 3.31793034E-06 -2.46844360E-06 -4.41455093E-06 -2.41648371E-06 6.89492822E-07 -1.09561418E-06 8.04684479E-07 4.12801728E-06 -6.04877703E-06 Dipole Moment R N= 3 -2.54180049E-05 -7.95274496E-02 -9.76503427E-05 Quadrupole Moment R N= 6 -1.37241961E-01 1.39718399E+00 -1.25994203E+00 6.52870420E-06 -1.39050980E+00 -4.05878942E-05