Commit: 04402490c92b18e075fda7e0ff40ec3dcecf6908 - MolDS (git)

Commit MetaInfo

• Revision: 04402490c92b18e075fda7e0ff40ec3dcecf6908 (tree)
• Zeit: 2014-01-31 09:21:03
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Summation of atomic charges of a part of molecule is implemented. #33050

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1661 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: doc/README.txt
• modified: src/base/InputParser.cpp
• modified: src/base/InputParser.h
• modified: src/base/Parameters.cpp
• modified: src/base/Parameters.h
• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h
• modified: src/zindo/ZindoS.cpp
• modified: test/Test_Of_MolDS.rb
• add: test/c2h6_pm3_directCIS_singlet_UEP_sumCharges.dat
• add: test/c2h6_pm3_directCIS_singlet_UEP_sumCharges.in

Diff

--- a/doc/README.txt
+++ b/doc/README.txt
@@ -228,7 +228,7 @@ HOW TO WRITE INPUT:
       -options
        Write below options in SCF-directive.
        "max_iter", "rms_density", "damping_thresh", "damping_weight", 
-       "diis_num_error_vect", "diis_start_error", "diis_end_error",
+       "diis_num_error_vect", "diis_start_error", "diis_end_error", "sum_charges"
        "vdW", "vdW_s6", and "vdW_d" are prepared as options.
        SCF module outputs also the dipole moment arrond the center of core's mass
        To calculate the dipole moment, STO-6G [DY_1977] is used.
@@ -253,6 +253,15 @@ HOW TO WRITE INPUT:
        The default value of the "vdW" with the theories except for PM3-D and AM1-D is "no". 
        For PM3-D and AM1-D, this "vdW" is always "yes" whethere user sets or not.
 
+       "sum_charges" is an option to calculate of summation of atomic charges in the ground state.
+       To use this option, write
+       "sum_charges first_atom_index last_atom_index"
+       in the SCF-directive.
+       The index starts from 0 for atoms written in geometry-directive.
+       The atoms indicated with first_atom_index and last_atom_index are also included in the atoms which charge is summed.
+       Multiple setting of this "sum_charges" option is approvable, of course.
+       If you want to calculate summation, same "sum_charges" option is available in CIS-directive.
+
        "vdW_s6" is a scaling factor in the Grimme's van der Waals correction([G_2004]).
        The default value of the "vdW_s6" is 1.4. 
        For PM3-D and AM1-D, this "vdW_s6" is forced to be set as 1.4.
@@ -264,12 +273,14 @@ HOW TO WRITE INPUT:
        E.g.
          SCF
             max_iter 200
-            rms_density 0.00000001
+            rms_density 1e-8
             damping_thresh 0.1
             damping_weight 0.7
             diis_num_error_vect 6
             diis_start_error 0.01
-            diis_end_error 0.00000001
+            diis_end_error 1e-8
+            sum_charges 0 4
+            sum_charges 3 7
             vdW yes
             vdW_s6 0.75
             vdW_d 30
@@ -417,7 +428,7 @@ HOW TO WRITE INPUT:
       -options
        "davidson", "active_occ", "active_vir", "max_iter", "max_dim", "norm_tol", 
        "nstates", "exciton_energies", "all_transition_dipole_moments", 
-       "mulliken", "unpaired_electron_population", and "num_print_coefficients" are prepared as options.
+       "mulliken", "unpaired_electron_population", "sum_charges", and "num_print_coefficients" are prepared as options.
 
        "davidson" should be set as "yes" or "no". 
        The default value of the "davidson" is "yes".
@@ -462,19 +473,23 @@ HOW TO WRITE INPUT:
        with GTO expansion of STO orbiltals(ST0-6G in [S_1970] is used).
        Besides, oscillator strength is also shown with each transition dipole moment.
 
-       "mulliken" is a option of mulliken popultaion analysis of the excited state.
+       "mulliken" is an option of mulliken popultaion analysis of the excited state.
        When "mulliken x" is included in CIS-directive, the mulliken popultaion of xth excited state is calculated.
        Multiple indication of these mulliken options is possible. 
        Note that "mulliken 0" is ignored because 0th excited state is the ground state.
        Default setting of this "mulliken" option is nothing.
 
-       "unpaired_electron_population" is a option of unpaired electron population(UEP) analysis of the excited state.
+       "unpaired_electron_population" is an option of unpaired electron population(UEP) analysis of the excited state.
        When "unpaired electron population yes" and "mulliken x" are included in CIS-directive, 
        the UEP of xth excited state is calculated.
        By multiple indication of these mulliken option, the UEP on multiple excited states are possible.
        Note that the UEP on ground state is ignored. 
        Default setting is "unpaired_electron_population" option is nothing.
 
+       "sum_charges" is an option to calculate of summation of the mulliken charges and unpaired electron population
+       in each excited state which indicated with "mulliken" option.
+       How to set this option is same way with the ground state.
+
        "num_print_coefficients" is a number of the coefficients of CIS-eigenvector shown in output.
        The default value of the "num_print_coefficients" is 1.
 
@@ -490,6 +505,8 @@ HOW TO WRITE INPUT:
             mulliken 1 
             mulliken 2
 	         unpaired_electron_population yes
+            sum_charges 0 4
+            sum_charges 3 7
          CIS_END
 
    <Hole Plot>

--- a/src/base/InputParser.cpp
+++ b/src/base/InputParser.cpp
@@ -124,6 +124,9 @@ void InputParser::SetMessages(){
    this->messageScfDiisNumErrorVect = "\t\tDIIS number of error vectors: ";
    this->messageScfDiisStartError   = "\t\tDIIS starting error: ";
    this->messageScfDiisEndError     = "\t\tDIIS ending error: ";
+   this->messageScfSumCharges       = "\t\tSummation of atomic charges from ";
+   this->messageScfSumCharges2      = " to ";
+   this->messageScfSumCharges3      = " atoms.";
    this->messageScfVdW              = "\t\tvan der Waals (vdW) correction: ";
    this->messageScfVdWScalingFactor = "\t\tvdW corr. scaling factor (s6): ";
    this->messageScfVdWDampingFactor = "\t\tvdW corr. damping factor (d): ";
@@ -140,7 +143,10 @@ void InputParser::SetMessages(){
    this->messageCisExcitonEnergies            = "\t\tExciton energies: ";
    this->messageCisAllTransitionDipoleMoments = "\t\tAll transition dipole moments: ";
    this->messageCisNumPrintCoefficients       = "\t\tNumber of printed coefficients of CIS-eigenvector: ";
-   this->messageCisMulliken                   = "\t\tMulliken population of excited states: ";
+   this->messageCisMulliken                   = "\t\tMulliken population in excited state: ";
+   this->messageCisSumCharges                 = "\t\tSummation of atomic charges from ";
+   this->messageCisSumCharges2                = " to ";
+   this->messageCisSumCharges3                = " atoms.";
 
    // memory
    this->messageMemoryConditions = "\tMemory conditions:\n";
@@ -263,6 +269,7 @@ void InputParser::SetMessages(){
    this->stringScfDiisNumErrorVect = "diis_num_error_vect";
    this->stringScfDiisStartError   = "diis_start_error";
    this->stringScfDiisEndError     = "diis_end_error";
+   this->stringScfSumCharges       = "sum_charges";
    this->stringScfVdW              = "vdw";
    this->stringScfVdWScalingFactor = "vdw_s6";
    this->stringScfVdWDampingFactor = "vdw_d";
@@ -327,6 +334,7 @@ void InputParser::SetMessages(){
    this->stringCISNumPrintCoefficients       = "num_print_coefficients";
    this->stringCISMulliken                   = "mulliken";
    this->stringCISUnpairedPop                = "unpaired_electron_population";
+   this->stringCISSumCharges                 = "sum_charges";
 
    // Memory
    this->stringMemory          = "memory";
@@ -600,6 +608,13 @@ int InputParser::ParseConditionsSCF(vector<string>* inputTerms, int parseIndex)
          }
          parseIndex++;
       }
+      // Summation of atomic charges (sum_charges)
+      if((*inputTerms)[parseIndex].compare(this->stringScfSumCharges) == 0){
+         int firstAtom = atoi((*inputTerms)[parseIndex+1].c_str());
+         int lastAtom  = atoi((*inputTerms)[parseIndex+2].c_str());
+         Parameters::GetInstance()->AddSumChargesIndexPairsSCF(firstAtom, lastAtom);
+         parseIndex += 2;
+      }
       // van der Waals (scaling factor) 
       if((*inputTerms)[parseIndex].compare(this->stringScfVdWScalingFactor) == 0){
          Parameters::GetInstance()->SetVdWScalingFactorSCF(atof((*inputTerms)[parseIndex+1].c_str()));
@@ -910,6 +925,13 @@ int InputParser::ParseConditionsCIS(vector<string>* inputTerms, int parseIndex)
           }
           parseIndex++;   
       }
+      // Summation of atomic charges (sum_charges)
+      if((*inputTerms)[parseIndex].compare(this->stringCISSumCharges) == 0){
+         int firstAtom = atoi((*inputTerms)[parseIndex+1].c_str());
+         int lastAtom  = atoi((*inputTerms)[parseIndex+2].c_str());
+         Parameters::GetInstance()->AddSumChargesIndexPairsCIS(firstAtom, lastAtom);
+         parseIndex += 2;
+      }
       parseIndex++;   
    }
    return parseIndex;
@@ -1663,6 +1685,16 @@ void InputParser::OutputScfConditions() const{
                                            % Parameters::GetInstance()->GetDiisStartErrorSCF());
    this->OutputLog(boost::format("%s%e\n") % this->messageScfDiisEndError.c_str() 
                                            % Parameters::GetInstance()->GetDiisEndErrorSCF());
+   if(Parameters::GetInstance()->RequiresSumChargesSCF()){
+      const vector<AtomIndexPair>* atomPairs = Parameters::GetInstance()->GetSumChargesIndexPairsSCF();
+      for(int i=0; i<atomPairs->size(); i++){
+         this->OutputLog(boost::format("%s%d%s%d%s\n") % this->messageScfSumCharges.c_str() 
+                                                       % (*atomPairs)[i].firstAtomIndex
+                                                       % this->messageScfSumCharges2
+                                                       % (*atomPairs)[i].lastAtomIndex
+                                                       % this->messageScfSumCharges3);
+      }
+   }
    this->OutputLog(this->messageScfVdW);
    if(Parameters::GetInstance()->RequiresVdWSCF()){
       this->OutputLog(boost::format("%s\n") % this->stringYES.c_str());
@@ -1735,6 +1767,16 @@ void InputParser::OutputCisConditions() const{
          this->OutputLog(boost::format("%s%d\n") % this->messageCisMulliken.c_str()
                                                  % (*indeces)[i]);
       }
+   }
+   if(Parameters::GetInstance()->RequiresSumChargesCIS()){
+      const vector<AtomIndexPair>* atomPairs = Parameters::GetInstance()->GetSumChargesIndexPairsCIS();
+      for(int i=0; i<atomPairs->size(); i++){
+         this->OutputLog(boost::format("%s%d%s%d%s\n") % this->messageCisSumCharges.c_str() 
+                                                       % (*atomPairs)[i].firstAtomIndex
+                                                       % this->messageCisSumCharges2
+                                                       % (*atomPairs)[i].lastAtomIndex
+                                                       % this->messageCisSumCharges3);
+      }
       this->OutputLog("\n");
    }
    

--- a/src/base/InputParser.h
+++ b/src/base/InputParser.h
@@ -69,6 +69,9 @@ private:
    std::string messageScfDiisNumErrorVect;
    std::string messageScfDiisStartError;
    std::string messageScfDiisEndError;
+   std::string messageScfSumCharges;
+   std::string messageScfSumCharges2;
+   std::string messageScfSumCharges3;
    std::string messageScfVdW;
    std::string messageScfVdWScalingFactor;
    std::string messageScfVdWDampingFactor;
@@ -85,6 +88,9 @@ private:
    std::string messageCisAllTransitionDipoleMoments;
    std::string messageCisNumPrintCoefficients;
    std::string messageCisMulliken;
+   std::string messageCisSumCharges;
+   std::string messageCisSumCharges2;
+   std::string messageCisSumCharges3;
    // Memory
    std::string messageMemoryConditions;
    std::string messageMemoryLimitHeap;
@@ -190,6 +196,7 @@ private:
    std::string stringScfDiisNumErrorVect;
    std::string stringScfDiisStartError;
    std::string stringScfDiisEndError;
+   std::string stringScfSumCharges;
    std::string stringScfVdW;
    std::string stringScfVdWScalingFactor;
    std::string stringScfVdWDampingFactor;
@@ -247,6 +254,7 @@ private:
    std::string stringCISNumPrintCoefficients;
    std::string stringCISMulliken;
    std::string stringCISUnpairedPop;
+   std::string stringCISSumCharges;
    // Memory
    std::string stringMemory;
    std::string stringMemoryEnd;

--- a/src/base/Parameters.cpp
+++ b/src/base/Parameters.cpp
@@ -95,6 +95,14 @@ Parameters::~Parameters(){
       this->electronicStateIndecesMullikenCIS= NULL;
       //this->OutputLog("electronicStateIndecesMullikenCIS deleted\n");
    }
+   if(this->sumChargesIndexPairsSCF != NULL){
+      delete this->sumChargesIndexPairsSCF;
+      //this->OutputLog("sumChargesIndexPairsSCF deleted\n");
+   }
+   if(this->sumChargesIndexPairsCIS != NULL){
+      delete this->sumChargesIndexPairsCIS;
+      //this->OutputLog("sumChargesIndexPairsCIS deleted\n");
+   }
 }
 
 Parameters* Parameters::GetInstance(){
@@ -220,6 +228,10 @@ void Parameters::SetDefaultValues(){
 void Parameters::SetMessages(){
    this->errorMessageGetIndecesMOPlotNull
       = "Error in base::Parameters::GetIndecesMOPlot: indecesMOPlot is NULL.\n";
+   this->errorMessageGetSumChargesIndexPairsSCFNull
+      = "Error in base::Parameters::GetSumChargesIndexPairsSCF: sumChargesIndexPairsSCF is NULL.\n";
+   this->errorMessageGetSumChargesIndexPairsCISNull
+      = "Error in base::Parameters::GetSumChargesIndexPairsCIS: sumChargesIndexPairsCIS is NULL.\n";
    this->errorMessageGetIndecesHolePlotNull
       = "Error in base::Parameters::GetIndecesHolePlot: elecIndecesHolePlot is NULL.\n";
    this->errorMessageGetIndecesParticlePlotNull
@@ -263,6 +275,27 @@ void Parameters::SetRotatingEularAngles(double alpha, double beta, double gamma)
    this->rotatingEularAngles.SetGamma(gamma);
 }
 
+// methods for SCF
+bool Parameters::RequiresSumChargesSCF() const{
+   return (this->sumChargesIndexPairsSCF!=NULL && 
+           0<this->sumChargesIndexPairsSCF->size());
+}
+
+const vector<AtomIndexPair>* Parameters::GetSumChargesIndexPairsSCF() const{
+#ifdef MOLDS_DBG
+   if(this->sumChargesIndexPairsSCF==NULL) throw MolDSException(this->errorMessageGetSumChargesIndexPairsSCFNull);
+#endif
+   return this->sumChargesIndexPairsSCF;
+}
+
+void Parameters::AddSumChargesIndexPairsSCF(int firstAtomIndex, int lastAtomIndex){
+   if(this->sumChargesIndexPairsSCF==NULL){
+      this->sumChargesIndexPairsSCF = new vector<AtomIndexPair>;
+   }
+   AtomIndexPair atomIndexPair = {firstAtomIndex, lastAtomIndex};
+   this->sumChargesIndexPairsSCF->push_back(atomIndexPair);
+}
+
 // methods for MOPlot
 vector<int>* Parameters::GetIndecesMOPlot() const{
 #ifdef MOLDS_DBG
@@ -364,6 +397,26 @@ bool Parameters::RequiresMullikenCIS() const{
            0<this->electronicStateIndecesMullikenCIS->size());
 }
 
+bool Parameters::RequiresSumChargesCIS() const{
+   return (this->sumChargesIndexPairsCIS!=NULL && 
+           0<this->sumChargesIndexPairsCIS->size());
+}
+
+const vector<AtomIndexPair>* Parameters::GetSumChargesIndexPairsCIS() const{
+#ifdef MOLDS_DBG
+   if(this->sumChargesIndexPairsCIS==NULL) throw MolDSException(this->errorMessageGetSumChargesIndexPairsCISNull);
+#endif
+   return this->sumChargesIndexPairsCIS;
+}
+
+void Parameters::AddSumChargesIndexPairsCIS(int firstAtomIndex, int lastAtomIndex){
+   if(this->sumChargesIndexPairsCIS==NULL){
+      this->sumChargesIndexPairsCIS = new vector<AtomIndexPair>;
+   }
+   AtomIndexPair atomIndexPair = {firstAtomIndex, lastAtomIndex};
+   this->sumChargesIndexPairsCIS->push_back(atomIndexPair);
+}
+
 }
 
 

--- a/src/base/Parameters.h
+++ b/src/base/Parameters.h
@@ -22,6 +22,7 @@
 #define INCLUDED_PARAMETERS
 
 namespace MolDS_base{
+struct AtomIndexPair{int firstAtomIndex; int lastAtomIndex;};
 
 // Parameters is singleton
 class Parameters: public PrintController, private Uncopyable{
@@ -61,6 +62,9 @@ public:
    inline void   SetDiisStartErrorSCF(double sError)   {this->diisStartErrorSCF = sError;}
    inline double GetDiisEndErrorSCF() const            {return this->diisEndErrorSCF;}
    inline void   SetDiisEndErrorSCF(double eError)     {this->diisEndErrorSCF = eError;}
+   bool          RequiresSumChargesSCF() const;
+   const std::vector<AtomIndexPair>* GetSumChargesIndexPairsSCF() const;
+   void          AddSumChargesIndexPairsSCF(int fistAtomIndex, int lastAtomIndex);
    inline bool   RequiresVdWSCF() const                {return this->requiresVdWSCF;}
    inline void   SetRequiresVdWSCF(bool requires)      {this->requiresVdWSCF = requires;}
    inline double GetVdWScalingFactorSCF() const        {return this->vdWScalingFactorSCF;}
@@ -143,6 +147,9 @@ public:
    void              AddElectronicStateIndexMullikenCIS(int electronicStateIndex);
    bool              RequiresMullikenCIS() const;
    inline bool       RequiresUnpairedPopCIS() const                         {return this->requiresUnpairedPopCIS;}
+   bool              RequiresSumChargesCIS() const;
+   const std::vector<AtomIndexPair>* GetSumChargesIndexPairsCIS() const;
+   void              AddSumChargesIndexPairsCIS(int fistAtomIndex, int lastAtomIndex);
    inline void       SetRequiresUnpairedPopCIS(bool requires)               {this->requiresUnpairedPopCIS = requires;}
    // Memory
    double GetLimitHeapMemory() const          {return this->limitHeapMemory;}
@@ -219,6 +226,8 @@ private:
    Parameters();
    ~Parameters();
    std::string errorMessageGetIndecesMOPlotNull;
+   std::string errorMessageGetSumChargesIndexPairsSCFNull;
+   std::string errorMessageGetSumChargesIndexPairsCISNull;
    std::string errorMessageGetIndecesHolePlotNull;
    std::string errorMessageGetIndecesParticlePlotNull;
    std::string errorMessageGetElectronicStateIndecesMullikenCISNull;
@@ -247,6 +256,7 @@ private:
    double diisStartErrorSCF;
    double diisEndErrorSCF;
    bool   requiresVdWSCF;
+   std::vector<AtomIndexPair>* sumChargesIndexPairsSCF;
    double vdWScalingFactorSCF;
    double vdWDampingFactorSCF;
    static const double vdWScalingFactorSCFPM3DAM1D;
@@ -290,6 +300,7 @@ private:
    bool              requiresAllTransitionDipoleMomentsCIS;
    std::vector<int>* electronicStateIndecesMullikenCIS;
    bool              requiresUnpairedPopCIS;
+   std::vector<AtomIndexPair>* sumChargesIndexPairsCIS;
    // Memory
    double limitHeapMemory; // in [MB]
    // MD

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -227,8 +227,12 @@ void Cndo2::SetMessages(){
    this->messageMullikenAtomsSCF   = "\tMulliken charge(SCF):";
    this->messageMullikenAtoms      = "\tMulliken charge:";
    this->messageMullikenAtomsTitle = "\t\t\t\t| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| \n";
-   this->messageUnpairedAtoms      = "\tUnpaired electron population:";
-   this->messageUnpairedAtomsTitle = "\t\t\t\t| k-th eigenstate | i-th atom | atom type | Unpaired electron population[a.u.]| \n";
+   this->messageUnpairedAtoms      = "\tUnpaired electron population(UEP):";
+   this->messageUnpairedAtomsTitle = "\t\t\t\t| k-th eigenstate | i-th atom | atom type | Unpaired electron population[a.u.] | \n";
+   this->messageSumChargesSCF      = "\tSummation of Mulliken(SCF):";
+   this->messageSumCharges         = "\tSummation of Mulliken:";
+   this->messageSumChargesUEP      = "\tSummation of UEP:";
+   this->messageSumChargesTitle    = "\t\t\t\t| k-th eigenstate | first atom | last atom | sum[a.u.] | \n";
    this->messageElecEnergy = "\tElectronic energy(SCF):";
    this->messageNoteElecEnergy       = "\tNote that this electronic energy includes core-repulsions.\n\n";
    this->messageNoteElecEnergyVdW    = "\tNote that this electronic energy includes core-repulsions and vdW correction.\n\n";
@@ -1110,6 +1114,7 @@ void Cndo2::OutputSCFDipole() const{
 
 void Cndo2::OutputSCFMulliken() const{
    int groundState = 0;
+   // Mulliken charge
    this->OutputLog(this->messageMullikenAtomsTitle);
    for(int a=0; a<this->molecule->GetAtomVect().size(); a++){
       Atom* atom = this->molecule->GetAtomVect()[a];
@@ -1121,6 +1126,26 @@ void Cndo2::OutputSCFMulliken() const{
                                                                 % (atom->GetCoreCharge()-atomicElectronPopulation[a]));
    }
    this->OutputLog("\n");
+   // Sum of Mulliken charges
+   if(Parameters::GetInstance()->RequiresSumChargesSCF()){
+      this->OutputLog(this->messageSumChargesTitle);
+      const vector<AtomIndexPair>* atomPairs = Parameters::GetInstance()->GetSumChargesIndexPairsSCF();
+      for(int i=0; i<atomPairs->size(); i++){
+         int firstAtomIndex = (*atomPairs)[i].firstAtomIndex;
+         int lastAtomIndex  = (*atomPairs)[i].lastAtomIndex;
+         double sum=0.0;
+         for(int a=firstAtomIndex; a<=lastAtomIndex; a++){
+            Atom* atom = this->molecule->GetAtomVect()[a];
+            sum += atom->GetCoreCharge()-this->atomicElectronPopulation[a];
+         }
+         this->OutputLog(boost::format("%s\t%d\t%d\t%d\t%e\n") % this->messageSumChargesSCF
+                                                               % groundState
+                                                               % firstAtomIndex
+                                                               % lastAtomIndex
+                                                               % sum);
+      }
+      this->OutputLog("\n");
+   }
 }
 
 void Cndo2::OutputNormalModes(double const* const* normalModes, 

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -89,6 +89,9 @@ protected:
    std::string messageMullikenAtomsTitle;
    std::string messageUnpairedAtoms;
    std::string messageUnpairedAtomsTitle;
+   std::string messageSumCharges;
+   std::string messageSumChargesUEP;
+   std::string messageSumChargesTitle;
    std::string messageUnitSec; 
    std::vector<MolDS_base::AtomType> enableAtomTypes;
    MolDS_base::Molecule* molecule;
@@ -328,6 +331,7 @@ private:
    std::string messageTotalDipoleMomentTitle;
    std::string messageTotalDipoleMoment;
    std::string messageMullikenAtomsSCF;
+   std::string messageSumChargesSCF;
    std::string messageNormalModesTitle;
    std::string messageNormalModesUnitsMassWeighted;
    std::string messageNormalModesUnitsNonMassWeighted;

--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -1971,6 +1971,7 @@ void ZindoS::OutputCISMulliken() const{
    if(!Parameters::GetInstance()->RequiresMullikenCIS()){
       return;
    }
+   // Mulliken charge
    int totalNumberAtoms = this->molecule->GetAtomVect().size();
    this->OutputLog(this->messageMullikenAtomsTitle);
    vector<int>* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS();
@@ -1986,6 +1987,28 @@ void ZindoS::OutputCISMulliken() const{
       }
       this->OutputLog("\n");
    }
+   // Sum of Mulliken charges
+   if(Parameters::GetInstance()->RequiresSumChargesCIS()){
+      this->OutputLog(this->messageSumChargesTitle);
+      const vector<AtomIndexPair>* atomPairs = Parameters::GetInstance()->GetSumChargesIndexPairsCIS();
+      for(int k=0; k<elecStates->size(); k++){
+         for(int i=0; i<atomPairs->size(); i++){
+            int firstAtomIndex = (*atomPairs)[i].firstAtomIndex;
+            int lastAtomIndex  = (*atomPairs)[i].lastAtomIndex;
+            double sum=0.0;
+            for(int a=firstAtomIndex; a<=lastAtomIndex; a++){
+               Atom* atom = this->molecule->GetAtomVect()[a];
+               sum += atom->GetCoreCharge()-this->atomicElectronPopulationCIS[k][a];
+            }
+            this->OutputLog(boost::format("%s\t%d\t%d\t%d\t%e\n") % this->messageSumCharges
+                                                                  % (*elecStates)[k]
+                                                                  % firstAtomIndex
+                                                                  % lastAtomIndex
+                                                                  % sum);
+         }
+         this->OutputLog("\n");
+      }
+   }
 }
 
 void ZindoS::OutputCISUnpairedPop() const{
@@ -2009,6 +2032,28 @@ void ZindoS::OutputCISUnpairedPop() const{
       }
       this->OutputLog("\n");
    }
+   // Sum of Mulliken Unpaired electron population
+   if(Parameters::GetInstance()->RequiresSumChargesCIS()){
+      this->OutputLog(this->messageSumChargesTitle);
+      const vector<AtomIndexPair>* atomPairs = Parameters::GetInstance()->GetSumChargesIndexPairsCIS();
+      for(int k=0; k<elecStates->size(); k++){
+         for(int i=0; i<atomPairs->size(); i++){
+            int firstAtomIndex = (*atomPairs)[i].firstAtomIndex;
+            int lastAtomIndex  = (*atomPairs)[i].lastAtomIndex;
+            double sum=0.0;
+            for(int a=firstAtomIndex; a<=lastAtomIndex; a++){
+               Atom* atom = this->molecule->GetAtomVect()[a];
+               sum += this->atomicUnpairedPopulationCIS[k][a];
+            }
+            this->OutputLog(boost::format("%s\t%d\t%d\t%d\t%e\n") % this->messageSumChargesUEP
+                                                                  % (*elecStates)[k]
+                                                                  % firstAtomIndex
+                                                                  % lastAtomIndex
+                                                                  % sum);
+         }
+         this->OutputLog("\n");
+      }
+   }
 }
 
 void ZindoS::SortCISEigenVectorCoefficients(vector<CISEigenVectorCoefficient>* cisEigenVectorCoefficients,

--- a/test/Test_Of_MolDS.rb
+++ b/test/Test_Of_MolDS.rb
@@ -773,6 +773,20 @@ mklNumThreads = "4"
 ompNumThreads = "2"
 tester.doesTestMpi(mklNumThreads,ompNumThreads)
 
+prefix = "c2h6_pm3_directCIS_singlet_UEP_sumCharges"
+tester = Tester.new(prefix, <<"TITLE")
+\t\t\t>>> C2H6 <<<
+TITLE
+mklNumThreads = "1"
+ompNumThreads = "1"
+tester.doesTestOmp(mklNumThreads,ompNumThreads)
+mklNumThreads = "2"
+ompNumThreads = "2"
+tester.doesTestOmp(mklNumThreads,ompNumThreads)
+mklNumThreads = "4"
+ompNumThreads = "2"
+tester.doesTestMpi(mklNumThreads,ompNumThreads)
+
 prefix = "ch4_pm3_davidsonCIS_singlet"
 tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
 ---------------------------------------------------

--- /dev/null
+++ b/test/c2h6_pm3_directCIS_singlet_UEP_sumCharges.dat
@@ -0,0 +1,423 @@
+
+
+     >>>>>  Welcome to the MolDS world at 2014/1/31(Fri.) 9:12:55  <<<<<
+
+
+**********  START: Parse input  **********
+	Total number of atoms: 8
+	Total number of valence AOs: 14
+	Total number of valence electrons: 14
+
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	0.000000e+00	3.779452e-02	0.000000e+00		0.000000e+00	2.000000e-02	0.000000e+00
+	Atom coordinates:	1	C	2.822873e+00	-2.834589e-02	3.779452e-03		1.493800e+00	-1.500000e-02	2.000000e-03
+	Atom coordinates:	2	H	-6.614042e-01	1.967394e+00	1.889726e-03		-3.500000e-01	1.041100e+00	1.000000e-03
+	Atom coordinates:	3	H	-6.956082e-01	-9.836025e-01	-1.738548e+00		-3.681000e-01	-5.205000e-01	-9.200000e-01
+	Atom coordinates:	4	H	-6.991987e-01	-9.841694e-01	1.703777e+00		-3.700000e-01	-5.208000e-01	9.016000e-01
+	Atom coordinates:	5	H	3.499584e+00	9.826576e-01	-1.702076e+00		1.851900e+00	5.200000e-01	-9.007000e-01
+	Atom coordinates:	6	H	3.458199e+00	9.902165e-01	1.719651e+00		1.830000e+00	5.240000e-01	9.100000e-01
+	Atom coordinates:	7	H	3.514891e+00	-1.965504e+00	0.000000e+00		1.860000e+00	-1.040100e+00	0.000000e+00
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	1.409688e+00	4.008514e-03	9.965583e-04		7.459748e-01	2.121214e-03	5.273559e-04
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	1.409689e+00	4.008721e-03	9.968163e-04		7.459751e-01	2.121324e-03	5.274925e-04
+
+	SCF conditions:
+		Max iterations: 50
+		RMS density: 1.000000e-06
+		Damping threshold: 1.000000e+00
+		Damping weight: 0.000000e+00
+		DIIS number of error vectors: 5
+		DIIS starting error: 1.000000e-01
+		DIIS ending error: 2.000000e-08
+		Summation of atomic charges from 0 to 3 atoms.
+		Summation of atomic charges from 4 to 7 atoms.
+		van der Waals (vdW) correction: no
+
+	Memory conditions:
+		Heap limit: 2.560000e+02[MB]
+
+	CIS conditions:
+		Number of active Occ.: 7
+		Number of active Vir.: 7
+		Number of excited states: 49
+		Number of printed coefficients of CIS-eigenvector: 1
+		CIS-Davidson: no
+		Exciton energies: no
+		All transition dipole moments: no
+		Mulliken population in excited state: 3
+		Mulliken population in excited state: 20
+		Summation of atomic charges from 0 to 3 atoms.
+		Summation of atomic charges from 4 to 7 atoms.
+
+
+Input terms:
+theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 | 
+damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | sum_charges | 0 | 
+3 | sum_charges | 4 | 7 | scf_end | cis | davidson | no | active_occ | 7 | 
+active_vir | 7 | nstates | 49 | mulliken | 3 | mulliken | 100 | mulliken | 20 | 
+unpaired_electron_population | yes | sum_charges | 0 | 3 | sum_charges | 4 | 7 | cis_end | geometry | 
+c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 
+1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | 
+h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | 
+-1.0401 | 0.0000 | geometry_end | 
+
+**********  DONE: Parse input  ***********
+
+
+**********  START: PM3-SCF  **********
+			|  RMS density  | DIIS error | DIIS on/off | damping on/off |
+	SCF iter 0	3.779645e-01	0.000000e+00			
+	SCF iter 1	1.364612e-01	0.000000e+00			
+	SCF iter 2	7.458595e-02	3.872759e-01			
+	SCF iter 3	4.066251e-02	2.820935e-01			
+	SCF iter 4	2.204582e-02	1.728758e-01			
+	SCF iter 5	1.191522e-02	9.584873e-02			
+	SCF iter 6	4.695088e-05	5.177961e-02	on		
+	SCF iter 7	1.605686e-05	2.374135e-04	on		
+	SCF iter 8	5.968927e-06	9.666685e-05	on		
+	SCF iter 9	1.927624e-06	3.256104e-05	on		
+	SCF iter 10	3.527340e-07	8.689524e-06	on		
+
+
+
+		PM3-SCF met convergence criterion(^^b
+
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.267346e+00	-3.448652e+01
+	Energy of MO:	1	occ	-8.274441e-01	-2.251608e+01
+	Energy of MO:	2	occ	-5.676823e-01	-1.544755e+01
+	Energy of MO:	3	occ	-5.623206e-01	-1.530165e+01
+	Energy of MO:	4	occ	-4.990213e-01	-1.357917e+01
+	Energy of MO:	5	occ	-4.428108e-01	-1.204959e+01
+	Energy of MO:	6	occ	-4.364713e-01	-1.187708e+01
+	Energy of MO:	7	unocc	1.458240e-01	3.968104e+00
+	Energy of MO:	8	unocc	1.466731e-01	3.991211e+00
+	Energy of MO:	9	unocc	1.509548e-01	4.107723e+00
+	Energy of MO:	10	unocc	1.540652e-01	4.192360e+00
+	Energy of MO:	11	unocc	1.736394e-01	4.725006e+00
+	Energy of MO:	12	unocc	1.783150e-01	4.852237e+00
+	Energy of MO:	13	unocc	1.840269e-01	5.007667e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-1.212596e+01	-3.299667e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	2.185489e+01	5.947066e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	-1.756247e-02	-3.270272e-02	-1.363573e-02	3.954543e-02		-4.463936e-02	-8.312204e-02	-3.465858e-02	1.005145e-01
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	1.012444e-02	-2.136713e-02	5.086683e-04	2.364989e-02		2.573377e-02	-5.430985e-02	1.292906e-03	6.011205e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		-2.768691e-02	-1.133558e-02	-1.414440e-02	3.309267e-02		-7.037313e-02	-2.881219e-02	-3.595149e-02	8.411319e-02
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge(SCF):	0	0	C	4.000000e+00	-1.174044e-01
+	Mulliken charge(SCF):	0	1	C	4.000000e+00	-1.159704e-01
+	Mulliken charge(SCF):	0	2	H	1.000000e+00	4.160154e-02
+	Mulliken charge(SCF):	0	3	H	1.000000e+00	3.677095e-02
+	Mulliken charge(SCF):	0	4	H	1.000000e+00	3.744781e-02
+	Mulliken charge(SCF):	0	5	H	1.000000e+00	3.752872e-02
+	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744436e-02
+	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.258139e-02
+
+				| k-th eigenstate | first atom | last atom | sum[a.u.] | 
+	Summation of Mulliken(SCF):	0	0	3	-1.550023e-01
+	Summation of Mulliken(SCF):	0	4	7	1.550023e-01
+
+	Elapsed time(omp) for the SCF = 0.011343[s].
+**********  DONE: PM3-SCF  **********
+
+
+**********  START: PM3-CIS  **********
+----------- START: Calculation of the CIS matrix -----------
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027611[s].
+----------- DONE: Calculation of the CIS matrix -----------
+
+	======  START: Direct-CIS  =====
+
+	======  DONE: Direct-CIS  =====
+
+
+				|   i-th   |   e[a.u.]   |   e[eV]   |   e[nm]   | dominant eigenvector coefficients (occ. -> vir.) |
+	Excitation energies:	1	2.692493e-01	7.326706e+00	1.692237e+02	-6.090879e-01 (6 -> 8)	
+	Excitation energies:	2	2.853618e-01	7.765152e+00	1.596687e+02	8.573696e-01 (6 -> 7)	
+	Excitation energies:	3	2.895809e-01	7.879962e+00	1.573424e+02	-7.894735e-01 (5 -> 7)	
+	Excitation energies:	4	2.934327e-01	7.984775e+00	1.552770e+02	7.664218e-01 (6 -> 10)	
+	Excitation energies:	5	2.951240e-01	8.030797e+00	1.543872e+02	5.755698e-01 (6 -> 12)	
+	Excitation energies:	6	3.012362e-01	8.197119e+00	1.512546e+02	5.901889e-01 (5 -> 13)	
+	Excitation energies:	7	3.232280e-01	8.795551e+00	1.409636e+02	7.109278e-01 (6 -> 9)	
+	Excitation energies:	8	3.247585e-01	8.837200e+00	1.402992e+02	8.508117e-01 (4 -> 7)	
+	Excitation energies:	9	3.350517e-01	9.117294e+00	1.359890e+02	8.497680e-01 (6 -> 11)	
+	Excitation energies:	10	3.402924e-01	9.259902e+00	1.338947e+02	8.920155e-01 (5 -> 11)	
+	Excitation energies:	11	3.425944e-01	9.322544e+00	1.329950e+02	5.908558e-01 (5 -> 9)	
+	Excitation energies:	12	3.464747e-01	9.428131e+00	1.315056e+02	5.803904e-01 (5 -> 8)	
+	Excitation energies:	13	3.490881e-01	9.499246e+00	1.305211e+02	6.903454e-01 (5 -> 12)	
+	Excitation energies:	14	3.606868e-01	9.814866e+00	1.263239e+02	5.942548e-01 (6 -> 12)	
+	Excitation energies:	15	3.618430e-01	9.846328e+00	1.259203e+02	6.409886e-01 (6 -> 13)	
+	Excitation energies:	16	3.879885e-01	1.055779e+01	1.174348e+02	8.831510e-01 (4 -> 8)	
+	Excitation energies:	17	3.940770e-01	1.072347e+01	1.156205e+02	8.997927e-01 (4 -> 9)	
+	Excitation energies:	18	4.002150e-01	1.089049e+01	1.138472e+02	8.967807e-01 (4 -> 10)	
+	Excitation energies:	19	4.018487e-01	1.093495e+01	1.133844e+02	9.719655e-01 (4 -> 12)	
+	Excitation energies:	20	4.052586e-01	1.102774e+01	1.124303e+02	9.665813e-01 (4 -> 13)	
+	Excitation energies:	21	4.123003e-01	1.121935e+01	1.105101e+02	8.585628e-01 (4 -> 11)	
+	Excitation energies:	22	4.336865e-01	1.180131e+01	1.050606e+02	-7.758796e-01 (3 -> 7)	
+	Excitation energies:	23	4.391969e-01	1.195125e+01	1.037424e+02	7.673005e-01 (2 -> 7)	
+	Excitation energies:	24	4.635314e-01	1.261343e+01	9.829616e+01	8.269670e-01 (3 -> 8)	
+	Excitation energies:	25	4.691340e-01	1.276589e+01	9.712227e+01	7.569170e-01 (3 -> 9)	
+	Excitation energies:	26	4.719833e-01	1.284342e+01	9.653595e+01	7.527175e-01 (2 -> 8)	
+	Excitation energies:	27	4.755831e-01	1.294138e+01	9.580526e+01	8.423186e-01 (2 -> 9)	
+	Excitation energies:	28	4.765290e-01	1.296712e+01	9.561509e+01	8.264832e-01 (3 -> 10)	
+	Excitation energies:	29	4.811608e-01	1.309316e+01	9.469466e+01	6.626313e-01 (2 -> 10)	
+	Excitation energies:	30	4.873764e-01	1.326229e+01	9.348700e+01	5.356953e-01 (3 -> 12)	
+	Excitation energies:	31	4.887782e-01	1.330044e+01	9.321889e+01	7.903449e-01 (3 -> 11)	
+	Excitation energies:	32	4.931974e-01	1.342069e+01	9.238361e+01	8.266399e-01 (2 -> 11)	
+	Excitation energies:	33	4.949827e-01	1.346927e+01	9.205041e+01	-7.421999e-01 (2 -> 12)	
+	Excitation energies:	34	5.032875e-01	1.369526e+01	9.053147e+01	7.210432e-01 (2 -> 13)	
+	Excitation energies:	35	5.036422e-01	1.370491e+01	9.046772e+01	6.324255e-01 (3 -> 13)	
+	Excitation energies:	36	7.092532e-01	1.929992e+01	6.424132e+01	9.173550e-01 (1 -> 7)	
+	Excitation energies:	37	7.140467e-01	1.943036e+01	6.381005e+01	9.307018e-01 (1 -> 8)	
+	Excitation energies:	38	7.171695e-01	1.951533e+01	6.353220e+01	9.462074e-01 (1 -> 9)	
+	Excitation energies:	39	7.269535e-01	1.978157e+01	6.267713e+01	9.547449e-01 (1 -> 10)	
+	Excitation energies:	40	7.439535e-01	2.024417e+01	6.124491e+01	9.833087e-01 (1 -> 12)	
+	Excitation energies:	41	7.468233e-01	2.032226e+01	6.100956e+01	9.741888e-01 (1 -> 11)	
+	Excitation energies:	42	7.477853e-01	2.034844e+01	6.093108e+01	9.754320e-01 (1 -> 13)	
+	Excitation energies:	43	1.107625e+00	3.014025e+01	4.113609e+01	-7.755024e-01 (0 -> 7)	
+	Excitation energies:	44	1.149009e+00	3.126638e+01	3.965448e+01	9.354525e-01 (0 -> 8)	
+	Excitation energies:	45	1.152999e+00	3.137495e+01	3.951726e+01	9.464152e-01 (0 -> 9)	
+	Excitation energies:	46	1.162344e+00	3.162924e+01	3.919955e+01	9.557928e-01 (0 -> 10)	
+	Excitation energies:	47	1.171343e+00	3.187412e+01	3.889839e+01	8.386448e-01 (0 -> 11)	
+	Excitation energies:	48	1.176330e+00	3.200982e+01	3.873350e+01	9.933799e-01 (0 -> 12)	
+	Excitation energies:	49	1.181425e+00	3.214846e+01	3.856646e+01	9.928423e-01 (0 -> 13)	
+
+				| i-th eigenstate |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total dipole moment:	0	-1.756247e-02	-3.270272e-02	-1.363573e-02	3.954543e-02		-4.463936e-02	-8.312204e-02	-3.465858e-02	1.005145e-01
+	Total dipole moment:	1	-2.481910e-02	-8.193952e-02	-1.653058e-02	8.719710e-02		-6.308388e-02	-2.082695e-01	-4.201655e-02	2.216330e-01
+	Total dipole moment:	2	-3.897313e-02	-3.848382e-02	-3.566963e-02	6.536231e-02		-9.905982e-02	-9.781612e-02	-9.066318e-02	1.661344e-01
+	Total dipole moment:	3	-9.143994e-02	-5.150514e-02	-4.032905e-02	1.124299e-01		-2.324172e-01	-1.309130e-01	-1.025062e-01	2.857683e-01
+	Total dipole moment:	4	1.043005e-01	8.521569e-02	2.357815e-02	1.367342e-01		2.651054e-01	2.165967e-01	5.992968e-02	3.475437e-01
+	Total dipole moment:	5	6.136801e-02	4.044671e-02	9.203236e-03	7.407205e-02		1.559820e-01	1.028053e-01	2.339230e-02	1.882724e-01
+	Total dipole moment:	6	1.579476e-02	2.971093e-02	5.732276e-03	3.413316e-02		4.014628e-02	7.551766e-02	1.456999e-02	8.675785e-02
+	Total dipole moment:	7	-1.877718e-02	-1.127666e-01	-9.607304e-03	1.147222e-01		-4.772683e-02	-2.866241e-01	-2.441933e-02	2.915948e-01
+	Total dipole moment:	8	-1.021154e-01	-6.574314e-02	-5.457577e-02	1.331474e-01		-2.595516e-01	-1.671024e-01	-1.387178e-01	3.384271e-01
+	Total dipole moment:	9	1.872865e-02	-1.616807e-02	-4.880447e-03	2.521880e-02		4.760350e-02	-4.109516e-02	-1.240486e-02	6.409981e-02
+	Total dipole moment:	10	-3.567218e-02	-3.174745e-02	-5.693828e-03	4.809183e-02		-9.066965e-02	-8.069398e-02	-1.447227e-02	1.222373e-01
+	Total dipole moment:	11	-4.608258e-02	-1.014867e-01	-1.989905e-02	1.132216e-01		-1.171302e-01	-2.579535e-01	-5.057834e-02	2.877806e-01
+	Total dipole moment:	12	-2.256161e-02	-8.379659e-02	-1.780586e-02	8.858862e-02		-5.734591e-02	-2.129897e-01	-4.525799e-02	2.251698e-01
+	Total dipole moment:	13	1.788377e-02	-2.108934e-02	-2.122683e-03	2.773257e-02		4.545601e-02	-5.360377e-02	-5.395323e-03	7.048917e-02
+	Total dipole moment:	14	4.509204e-02	1.927922e-02	8.383813e-03	4.975207e-02		1.146126e-01	4.900290e-02	2.130953e-02	1.264572e-01
+	Total dipole moment:	15	4.702750e-02	8.175319e-03	7.118331e-03	4.826067e-02		1.195320e-01	2.077959e-02	1.809300e-02	1.226664e-01
+	Total dipole moment:	16	-6.418639e-02	-5.469067e-02	-5.516997e-02	1.007705e-01		-1.631456e-01	-1.390098e-01	-1.402281e-01	2.561330e-01
+	Total dipole moment:	17	-5.675696e-02	-1.853971e-01	-7.156132e-03	1.940223e-01		-1.442618e-01	-4.712326e-01	-1.818908e-02	4.931556e-01
+	Total dipole moment:	18	9.646258e-02	1.124838e-01	2.131851e-02	1.497067e-01		2.451835e-01	2.859053e-01	5.418626e-02	3.805167e-01
+	Total dipole moment:	19	3.092566e-02	-2.606535e-02	-1.070249e-02	4.183709e-02		7.860519e-02	-6.625153e-02	-2.720302e-02	1.063393e-01
+	Total dipole moment:	20	-3.169170e-02	-2.757919e-02	-1.563037e-02	4.482504e-02		-8.055229e-02	-7.009932e-02	-3.972845e-02	1.139339e-01
+	Total dipole moment:	21	-4.544101e-02	-5.112496e-02	-2.245302e-02	7.199156e-02		-1.154996e-01	-1.299467e-01	-5.706990e-02	1.829843e-01
+	Total dipole moment:	22	-1.370129e-01	-6.868753e-02	-3.641791e-02	1.575334e-01		-3.482520e-01	-1.745863e-01	-9.256510e-02	4.004100e-01
+	Total dipole moment:	23	-8.037588e-02	-3.578590e-02	-5.086798e-02	1.016291e-01		-2.042952e-01	-9.095871e-02	-1.292935e-01	2.583153e-01
+	Total dipole moment:	24	-8.605657e-02	-5.952327e-02	-3.675041e-02	1.109024e-01		-2.187340e-01	-1.512931e-01	-9.341025e-02	2.818859e-01
+	Total dipole moment:	25	-7.589704e-02	-1.366126e-01	-9.352272e-03	1.565594e-01		-1.929111e-01	-3.472347e-01	-2.377111e-02	3.979343e-01
+	Total dipole moment:	26	-6.082474e-02	-6.729329e-02	-3.836304e-02	9.848735e-02		-1.546011e-01	-1.710425e-01	-9.750914e-02	2.503299e-01
+	Total dipole moment:	27	-5.179928e-02	-1.444904e-01	-1.103225e-02	1.538908e-01		-1.316607e-01	-3.672582e-01	-2.804119e-02	3.911514e-01
+	Total dipole moment:	28	3.548421e-02	6.724772e-02	2.429402e-02	7.982220e-02		9.019189e-02	1.709267e-01	6.174926e-02	2.028878e-01
+	Total dipole moment:	29	3.967060e-02	5.526455e-02	5.261469e-03	6.823203e-02		1.008326e-01	1.404685e-01	1.337332e-02	1.734286e-01
+	Total dipole moment:	30	8.141835e-03	1.909074e-02	-1.735468e-04	2.075515e-02		2.069449e-02	4.852384e-02	-4.411120e-04	5.275433e-02
+	Total dipole moment:	31	-6.886189e-02	-3.267510e-02	-8.116677e-03	7.665183e-02		-1.750295e-01	-8.305183e-02	-2.063054e-02	1.948296e-01
+	Total dipole moment:	32	-2.994064e-02	-5.479513e-03	-2.328298e-02	3.832185e-02		-7.610153e-02	-1.392754e-02	-5.917946e-02	9.740445e-02
+	Total dipole moment:	33	-1.369097e-02	-2.123413e-02	-1.105333e-02	2.757729e-02		-3.479898e-02	-5.397178e-02	-2.809477e-02	7.009449e-02
+	Total dipole moment:	34	-2.260702e-02	-1.300922e-02	-1.064289e-02	2.817070e-02		-5.746132e-02	-3.306616e-02	-2.705153e-02	7.160279e-02
+	Total dipole moment:	35	-2.377035e-02	-1.591624e-02	-7.711328e-03	2.962804e-02		-6.041822e-02	-4.045506e-02	-1.960024e-02	7.530699e-02
+	Total dipole moment:	36	-8.084799e-02	-6.336854e-02	-5.646654e-02	1.172196e-01		-2.054951e-01	-1.610668e-01	-1.435237e-01	2.979426e-01
+	Total dipole moment:	37	-3.972223e-02	-5.101624e-02	-5.460464e-02	8.462966e-02		-1.009639e-01	-1.296704e-01	-1.387912e-01	2.151072e-01
+	Total dipole moment:	38	-2.205876e-02	-1.948506e-01	7.184167e-04	1.960966e-01		-5.606778e-02	-4.952610e-01	1.826034e-03	4.984279e-01
+	Total dipole moment:	39	1.356997e-01	1.283428e-01	2.846139e-02	1.889348e-01		3.449144e-01	3.262150e-01	7.234164e-02	4.802244e-01
+	Total dipole moment:	40	6.055888e-02	-2.439874e-02	-6.975164e-03	6.566071e-02		1.539253e-01	-6.201542e-02	-1.772910e-02	1.668929e-01
+	Total dipole moment:	41	-1.172409e-03	-3.531115e-02	-1.084302e-02	3.695704e-02		-2.979966e-03	-8.975201e-02	-2.756022e-02	9.393545e-02
+	Total dipole moment:	42	-1.348026e-03	-2.704361e-02	-1.076649e-02	2.913917e-02		-3.426341e-03	-6.873801e-02	-2.736569e-02	7.406440e-02
+	Total dipole moment:	43	-1.152645e-01	-8.562352e-02	-5.651433e-02	1.543086e-01		-2.929731e-01	-2.176333e-01	-1.436451e-01	3.922135e-01
+	Total dipole moment:	44	-9.484123e-02	-7.692594e-02	-6.751944e-02	1.395397e-01		-2.410624e-01	-1.955263e-01	-1.716173e-01	3.546747e-01
+	Total dipole moment:	45	-7.304335e-02	-2.178390e-01	-1.060895e-02	2.300037e-01		-1.856577e-01	-5.536915e-01	-2.696528e-02	5.846112e-01
+	Total dipole moment:	46	8.245651e-02	9.978343e-02	1.685998e-02	1.305376e-01		2.095836e-01	2.536242e-01	4.285380e-02	3.317936e-01
+	Total dipole moment:	47	-7.844070e-02	-6.845067e-02	-3.640787e-02	1.102904e-01		-1.993764e-01	-1.739843e-01	-9.253959e-02	2.803303e-01
+	Total dipole moment:	48	7.874246e-03	-5.059963e-02	-1.872072e-02	5.452332e-02		2.001434e-02	-1.286115e-01	-4.758335e-02	1.385845e-01
+	Total dipole moment:	49	-5.487432e-02	-5.067466e-02	-2.311265e-02	7.818764e-02		-1.394766e-01	-1.288022e-01	-5.874650e-02	1.987332e-01
+
+					| i-th eigenstate |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic dipole moment:	0	1.012444e-02	-2.136713e-02	5.086683e-04	2.364989e-02		2.573377e-02	-5.430985e-02	1.292906e-03	6.011205e-02
+	Electronic dipole moment:	1	2.867808e-03	-7.060394e-02	-2.386179e-03	7.070244e-02		7.289242e-03	-1.794574e-01	-6.065063e-03	1.797077e-01
+	Electronic dipole moment:	2	-1.128621e-02	-2.714823e-02	-2.152523e-02	3.643817e-02		-2.868670e-02	-6.900394e-02	-5.471169e-02	9.261662e-02
+	Electronic dipole moment:	3	-6.375303e-02	-4.016955e-02	-2.618465e-02	7.977266e-02		-1.620441e-01	-1.021008e-01	-6.655475e-02	2.027619e-01
+	Electronic dipole moment:	4	1.319874e-01	9.655127e-02	3.772255e-02	1.678267e-01		3.354786e-01	2.454089e-01	9.588117e-02	4.265731e-01
+	Electronic dipole moment:	5	8.905492e-02	5.178229e-02	2.334764e-02	1.056281e-01		2.263551e-01	1.316175e-01	5.934379e-02	2.684799e-01
+	Electronic dipole moment:	6	4.348167e-02	4.104651e-02	1.987668e-02	6.301233e-02		1.105194e-01	1.043298e-01	5.052148e-02	1.601614e-01
+	Electronic dipole moment:	7	8.909737e-03	-1.014310e-01	4.537098e-03	1.019226e-01		2.264630e-02	-2.578119e-01	1.153215e-02	2.590614e-01
+	Electronic dipole moment:	8	-7.442852e-02	-5.440755e-02	-4.043137e-02	1.006702e-01		-1.891785e-01	-1.382902e-01	-1.027663e-01	2.558781e-01
+	Electronic dipole moment:	9	4.641557e-02	-4.832491e-03	9.263954e-03	4.757708e-02		1.179766e-01	-1.228297e-02	2.354663e-02	1.209289e-01
+	Electronic dipole moment:	10	-7.985263e-03	-2.041186e-02	8.450573e-03	2.349087e-02		-2.029652e-02	-5.188179e-02	2.147922e-02	5.970784e-02
+	Electronic dipole moment:	11	-1.839566e-02	-9.015110e-02	-5.754646e-03	9.218859e-02		-4.675712e-02	-2.291413e-01	-1.462686e-02	2.343201e-01
+	Electronic dipole moment:	12	5.125301e-03	-7.246100e-02	-3.661460e-03	7.273426e-02		1.302722e-02	-1.841775e-01	-9.306505e-03	1.848721e-01
+	Electronic dipole moment:	13	4.557068e-02	-9.753758e-03	1.202172e-02	4.812842e-02		1.158291e-01	-2.479159e-02	3.055617e-02	1.223303e-01
+	Electronic dipole moment:	14	7.277895e-02	3.061481e-02	2.252821e-02	8.210702e-02		1.849857e-01	7.781509e-02	5.726102e-02	2.086953e-01
+	Electronic dipole moment:	15	7.471441e-02	1.951090e-02	2.126273e-02	8.009384e-02		1.899051e-01	4.959178e-02	5.404448e-02	2.035783e-01
+	Electronic dipole moment:	16	-3.649947e-02	-4.335508e-02	-4.102557e-02	6.996408e-02		-9.277243e-02	-1.101976e-01	-1.042766e-01	1.778310e-01
+	Electronic dipole moment:	17	-2.907005e-02	-1.740615e-01	6.988270e-03	1.766107e-01		-7.388871e-02	-4.424204e-01	1.776241e-02	4.488996e-01
+	Electronic dipole moment:	18	1.241495e-01	1.238194e-01	3.546291e-02	1.788909e-01		3.155566e-01	3.147175e-01	9.013775e-02	4.546954e-01
+	Electronic dipole moment:	19	5.861257e-02	-1.472977e-02	3.441911e-03	6.053302e-02		1.489783e-01	-3.743935e-02	8.748466e-03	1.538596e-01
+	Electronic dipole moment:	20	-4.004792e-03	-1.624361e-02	-1.485971e-03	1.679587e-02		-1.017917e-02	-4.128713e-02	-3.776962e-03	4.269085e-02
+	Electronic dipole moment:	21	-1.775410e-02	-3.978938e-02	-8.308619e-03	4.435578e-02		-4.512643e-02	-1.011345e-01	-2.111841e-02	1.127412e-01
+	Electronic dipole moment:	22	-1.093260e-01	-5.735195e-02	-2.227350e-02	1.254493e-01		-2.778789e-01	-1.457741e-01	-5.661361e-02	3.188603e-01
+	Electronic dipole moment:	23	-5.268897e-02	-2.445032e-02	-3.672358e-02	6.872094e-02		-1.339220e-01	-6.214652e-02	-9.334205e-02	1.746712e-01
+	Electronic dipole moment:	24	-5.836966e-02	-4.818768e-02	-2.260601e-02	7.899432e-02		-1.483609e-01	-1.224809e-01	-5.745876e-02	2.007836e-01
+	Electronic dipole moment:	25	-4.821013e-02	-1.252770e-01	4.792130e-03	1.343187e-01		-1.225379e-01	-3.184225e-01	1.218038e-02	3.414042e-01
+	Electronic dipole moment:	26	-3.313782e-02	-5.595771e-02	-2.421864e-02	6.939685e-02		-8.422796e-02	-1.422303e-01	-6.155765e-02	1.763892e-01
+	Electronic dipole moment:	27	-2.411237e-02	-1.331549e-01	3.112150e-03	1.353562e-01		-6.128755e-02	-3.384460e-01	7.910297e-03	3.440413e-01
+	Electronic dipole moment:	28	6.317113e-02	7.858330e-02	3.843842e-02	1.079048e-01		1.605650e-01	1.997389e-01	9.770075e-02	2.742666e-01
+	Electronic dipole moment:	29	6.735751e-02	6.660013e-02	1.940587e-02	9.669126e-02		1.712058e-01	1.692807e-01	4.932481e-02	2.457647e-01
+	Electronic dipole moment:	30	3.582875e-02	3.042633e-02	1.397085e-02	4.903718e-02		9.106761e-02	7.733602e-02	3.551038e-02	1.246401e-01
+	Electronic dipole moment:	31	-4.117498e-02	-2.133951e-02	6.027724e-03	4.676631e-02		-1.046564e-01	-5.423965e-02	1.532095e-02	1.188681e-01
+	Electronic dipole moment:	32	-2.253725e-03	5.856071e-03	-9.138584e-03	1.108542e-02		-5.728399e-03	1.488465e-02	-2.322797e-02	2.817634e-02
+	Electronic dipole moment:	33	1.399594e-02	-9.898542e-03	3.091072e-03	1.741902e-02		3.557415e-02	-2.515959e-02	7.856722e-03	4.427475e-02
+	Electronic dipole moment:	34	5.079894e-03	-1.673641e-03	3.501514e-03	6.392730e-03		1.291181e-02	-4.253971e-03	8.899962e-03	1.624870e-02
+	Electronic dipole moment:	35	3.916561e-03	-4.580658e-03	6.433073e-03	8.815118e-03		9.954906e-03	-1.164287e-02	1.635124e-02	2.240580e-02
+	Electronic dipole moment:	36	-5.316108e-02	-5.203296e-02	-4.232214e-02	8.558442e-02		-1.351220e-01	-1.322546e-01	-1.075722e-01	2.175339e-01
+	Electronic dipole moment:	37	-1.203532e-02	-3.968066e-02	-4.046023e-02	5.793474e-02		-3.059074e-02	-1.008582e-01	-1.028397e-01	1.472555e-01
+	Electronic dipole moment:	38	5.628154e-03	-1.835151e-01	1.486282e-02	1.842019e-01		1.430534e-02	-4.664488e-01	3.777752e-02	4.681947e-01
+	Electronic dipole moment:	39	1.633867e-01	1.396784e-01	4.260579e-02	2.191358e-01		4.152875e-01	3.550272e-01	1.082931e-01	5.569879e-01
+	Electronic dipole moment:	40	8.824579e-02	-1.306315e-02	7.169237e-03	8.949505e-02		2.242985e-01	-3.320323e-02	1.822239e-02	2.274738e-01
+	Electronic dipole moment:	41	2.651450e-02	-2.397557e-02	3.301377e-03	3.589911e-02		6.739316e-02	-6.093982e-02	8.391265e-03	9.124644e-02
+	Electronic dipole moment:	42	2.633889e-02	-1.570803e-02	3.377912e-03	3.085270e-02		6.694679e-02	-3.992583e-02	8.585799e-03	7.841977e-02
+	Electronic dipole moment:	43	-8.757755e-02	-7.428794e-02	-4.236993e-02	1.224081e-01		-2.226000e-01	-1.888211e-01	-1.076936e-01	3.111303e-01
+	Electronic dipole moment:	44	-6.715432e-02	-6.559036e-02	-5.337504e-02	1.079847e-01		-1.706893e-01	-1.667141e-01	-1.356659e-01	2.744698e-01
+	Electronic dipole moment:	45	-4.535644e-02	-2.065034e-01	3.535446e-03	2.114553e-01		-1.152846e-01	-5.248793e-01	8.986210e-03	5.374659e-01
+	Electronic dipole moment:	46	1.101434e-01	1.111190e-01	3.100438e-02	1.595001e-01		2.799567e-01	2.824364e-01	7.880529e-02	4.054089e-01
+	Electronic dipole moment:	47	-5.075378e-02	-5.711509e-02	-2.226347e-02	7.958481e-02		-1.290033e-01	-1.451721e-01	-5.658810e-02	2.022844e-01
+	Electronic dipole moment:	48	3.556116e-02	-3.926405e-02	-4.576324e-03	5.317146e-02		9.038747e-02	-9.979927e-02	-1.163186e-02	1.351484e-01
+	Electronic dipole moment:	49	-2.718740e-02	-3.933908e-02	-8.968246e-03	4.865334e-02		-6.910350e-02	-9.998999e-02	-2.279501e-02	1.236645e-01
+
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-1.118444e-01	-1.561784e-01	-2.573410e-02	1.938121e-01		-2.842803e-01	-3.969660e-01	-6.540957e-02	4.926212e-01	6.742563e-03
+	Transition dipole moment:	0 -> 2		3.500864e-02	6.457831e-02	1.359872e+00	1.361854e+00		8.898311e-02	1.641417e-01	3.456449e+00	3.461489e+00	3.528302e-01
+	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119752e-01	3.419316e+00	-1.872106e-01	3.449129e+00	3.554947e-01
+	Transition dipole moment:	0 -> 4		-1.749022e-03	-9.050795e-02	-1.317183e-01	1.598263e-01		-4.445571e-03	-2.300483e-01	-3.347945e-01	4.062380e-01	4.997051e-03
+	Transition dipole moment:	0 -> 5		-2.060249e-02	-1.358927e-02	-1.975793e-02	3.161497e-02		-5.236631e-02	-3.454047e-02	-5.021965e-02	8.035726e-02	1.966522e-04
+	Transition dipole moment:	0 -> 6		-2.355488e-03	2.308803e-03	1.808612e-02	1.838441e-02		-5.987055e-03	5.868393e-03	4.597035e-02	4.672853e-02	6.787588e-05
+	Transition dipole moment:	0 -> 7		-6.284093e-02	-5.323691e-03	1.589540e-01	1.710079e-01		-1.597258e-01	-1.353148e-02	4.040208e-01	4.346587e-01	6.301585e-03
+	Transition dipole moment:	0 -> 8		-1.548297e+00	2.493868e-01	5.129108e-02	1.569092e+00		-3.935380e+00	6.338781e-01	1.303689e-01	3.988235e+00	5.330477e-01
+	Transition dipole moment:	0 -> 9		5.792669e-02	2.826650e-02	6.839943e-01	6.870245e-01		1.472350e-01	7.184628e-02	1.738540e+00	1.746243e+00	1.054302e-01
+	Transition dipole moment:	0 -> 10		-1.559158e-01	-6.352135e-01	2.343820e-02	6.544886e-01		-3.962984e-01	-1.614552e+00	5.957398e-02	1.663544e+00	9.717737e-02
+	Transition dipole moment:	0 -> 11		4.371942e-02	1.174372e-01	-2.539840e-02	1.278592e-01		1.111237e-01	2.984957e-01	-6.455631e-02	3.249856e-01	3.733815e-03
+	Transition dipole moment:	0 -> 12		-1.835135e-02	-1.988203e-02	-2.396885e-01	2.412108e-01		-4.664449e-02	-5.053510e-02	-6.092276e-01	6.130969e-01	1.343921e-02
+	Transition dipole moment:	0 -> 13		1.226145e-03	3.436391e-03	-3.688926e-02	3.706926e-02		3.116549e-03	8.734437e-03	-9.376317e-02	9.422067e-02	3.197949e-04
+	Transition dipole moment:	0 -> 14		-4.024922e-03	7.641114e-03	-4.159243e-03	9.585715e-03		-1.023033e-02	1.942178e-02	-1.057174e-02	2.436446e-02	2.209469e-05
+	Transition dipole moment:	0 -> 15		-2.384050e-03	-1.768759e-03	2.179608e-03	3.682783e-03		-6.059652e-03	-4.495739e-03	5.540011e-03	9.360704e-03	3.271759e-06
+	Transition dipole moment:	0 -> 16		7.450206e-03	-3.664228e-02	-6.123607e-01	6.135013e-01		1.893654e-02	-9.313540e-02	-1.556466e+00	1.559365e+00	9.735506e-02
+	Transition dipole moment:	0 -> 17		-4.651214e-03	-6.666583e-01	4.862223e-02	6.684452e-01		-1.182221e-02	-1.694477e+00	1.235854e-01	1.699019e+00	1.173874e-01
+	Transition dipole moment:	0 -> 18		4.208700e-03	6.234557e-02	1.747129e-02	6.488397e-02		1.069745e-02	1.584667e-01	4.440761e-02	1.649186e-01	1.123251e-03
+	Transition dipole moment:	0 -> 19		-2.322641e-03	-2.435729e-02	-2.689451e-02	3.635913e-02		-5.903567e-03	-6.191006e-02	-6.835903e-02	9.241572e-02	3.541591e-04
+	Transition dipole moment:	0 -> 20		-1.309714e-02	1.722918e-02	-1.333568e-02	2.542086e-02		-3.328961e-02	4.379221e-02	-3.389593e-02	6.461339e-02	1.745908e-04
+	Transition dipole moment:	0 -> 21		4.028466e-01	6.174913e-02	1.869918e-02	4.079804e-01		1.023934e+00	1.569507e-01	4.752858e-02	1.036983e+00	4.575104e-02
+	Transition dipole moment:	0 -> 22		-8.601329e-03	-2.077280e-03	-4.300465e-03	9.838290e-03		-2.186240e-02	-5.279921e-03	-1.093069e-02	2.500644e-02	2.798491e-05
+	Transition dipole moment:	0 -> 23		1.363854e-02	-1.117716e-03	2.597930e-04	1.368673e-02		3.466572e-02	-2.840951e-03	6.603281e-04	3.478820e-02	5.484884e-05
+	Transition dipole moment:	0 -> 24		-2.478471e-03	5.419958e-03	1.717469e-02	1.817935e-02		-6.299647e-03	1.377616e-02	4.365371e-02	4.620730e-02	1.021279e-04
+	Transition dipole moment:	0 -> 25		-1.105736e-03	1.531997e-02	-3.839056e-02	4.134923e-02		-2.810501e-03	3.893948e-02	-9.757908e-02	1.050993e-01	5.347373e-04
+	Transition dipole moment:	0 -> 26		-1.993180e-03	6.246820e-04	2.615843e-03	3.347481e-03		-5.066159e-03	1.587784e-03	6.648811e-03	8.508449e-03	3.525913e-06
+	Transition dipole moment:	0 -> 27		3.354249e-03	4.601006e-02	-1.493655e-01	1.563273e-01		8.525652e-03	1.169459e-01	-3.796494e-01	3.973445e-01	7.748274e-03
+	Transition dipole moment:	0 -> 28		-1.924436e-02	8.941509e-02	7.431029e-01	7.487105e-01		-4.891429e-02	2.272705e-01	1.888780e+00	1.903033e+00	1.780844e-01
+	Transition dipole moment:	0 -> 29		-9.485346e-02	6.244805e-01	-8.089179e-02	6.368019e-01		-2.410935e-01	1.587272e+00	-2.056065e-01	1.618589e+00	1.300791e-01
+	Transition dipole moment:	0 -> 30		1.234456e-01	3.129465e-01	1.489131e-02	3.367433e-01		3.137674e-01	7.954308e-01	3.784994e-02	8.559163e-01	3.684438e-02
+	Transition dipole moment:	0 -> 31		4.299735e-02	1.243232e-01	6.373826e-02	1.461766e-01		1.092884e-01	3.159982e-01	1.620065e-01	3.715440e-01	6.962680e-03
+	Transition dipole moment:	0 -> 32		1.073663e-02	-3.119279e-03	1.969313e-02	2.264563e-02		2.728979e-02	-7.928418e-03	5.005496e-02	5.755946e-02	1.686158e-04
+	Transition dipole moment:	0 -> 33		-5.049212e-03	-4.498664e-02	1.043535e-01	1.137495e-01		-1.283382e-02	-1.143447e-01	2.652403e-01	2.891225e-01	4.269706e-03
+	Transition dipole moment:	0 -> 34		3.305217e-02	3.172199e-01	-1.388295e-01	3.478427e-01		8.401024e-02	8.062927e-01	-3.528695e-01	8.841281e-01	4.059669e-02
+	Transition dipole moment:	0 -> 35		-1.494908e-02	-1.471995e-01	-2.666062e-01	3.049099e-01		-3.799678e-02	-3.741440e-01	-6.776454e-01	7.750037e-01	3.121575e-02
+	Transition dipole moment:	0 -> 36		3.954567e-02	4.870303e-04	1.030319e-03	3.956209e-02		1.005151e-01	1.237908e-03	2.618810e-03	1.005568e-01	7.400626e-04
+	Transition dipole moment:	0 -> 37		2.760136e-02	4.405296e-04	5.786873e-03	2.820491e-02		7.015567e-02	1.119715e-03	1.470877e-02	7.168974e-02	3.786909e-04
+	Transition dipole moment:	0 -> 38		5.694093e-02	1.267048e-03	6.591126e-04	5.695884e-02		1.447294e-01	3.220516e-03	1.675298e-03	1.447750e-01	1.551147e-03
+	Transition dipole moment:	0 -> 39		1.083132e+00	-2.032955e-02	-2.610359e-03	1.083326e+00		2.753049e+00	-5.167256e-02	-6.634871e-03	2.753542e+00	5.687665e-01
+	Transition dipole moment:	0 -> 40		2.792473e-02	3.658863e-04	7.821329e-03	2.900169e-02		7.097761e-02	9.299904e-04	1.987984e-02	7.371495e-02	4.171584e-04
+	Transition dipole moment:	0 -> 41		1.032320e-03	4.708500e-03	2.592559e-03	5.473300e-03		2.623897e-03	1.196782e-02	6.589628e-03	1.391174e-02	1.491506e-05
+	Transition dipole moment:	0 -> 42		8.032183e-02	-5.645468e-03	3.350375e-04	8.052068e-02		2.041578e-01	-1.434935e-02	8.515807e-04	2.046632e-01	3.232217e-03
+	Transition dipole moment:	0 -> 43		1.040201e+00	-1.199663e-02	2.954886e-03	1.040274e+00		2.643928e+00	-3.049241e-02	7.510573e-03	2.644114e+00	7.990929e-01
+	Transition dipole moment:	0 -> 44		-3.749651e-02	-1.814612e-02	-2.385025e-01	2.421130e-01		-9.530663e-02	-4.612285e-02	-6.062130e-01	6.153901e-01	4.490230e-02
+	Transition dipole moment:	0 -> 45		-1.547467e-01	-2.241018e-01	1.376219e-02	2.726858e-01		-3.933270e-01	-5.696100e-01	3.498001e-02	6.930983e-01	5.715611e-02
+	Transition dipole moment:	0 -> 46		3.804169e-02	4.191453e-03	4.178408e-03	3.849932e-02		9.669236e-02	1.065361e-02	1.062046e-02	9.785553e-02	1.148549e-03
+	Transition dipole moment:	0 -> 47		-7.926593e-01	3.568011e-02	4.913767e-03	7.934771e-01		-2.014739e+00	9.068981e-02	1.248955e-02	2.016818e+00	4.916563e-01
+	Transition dipole moment:	0 -> 48		2.401292e-03	-4.424909e-03	-6.948841e-03	8.580933e-03		6.103476e-03	-1.124700e-02	-1.766220e-02	2.181056e-02	5.774399e-05
+	Transition dipole moment:	0 -> 49		-1.126068e-03	5.031786e-03	-3.464105e-03	6.211837e-03		-2.862181e-03	1.278953e-02	-8.804879e-03	1.578892e-02	3.039169e-05
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	3	0	C	4.000000e+00	-1.533023e-01
+	Mulliken charge:	3	1	C	4.000000e+00	-2.723753e-02
+	Mulliken charge:	3	2	H	1.000000e+00	-5.589606e-02
+	Mulliken charge:	3	3	H	1.000000e+00	3.053823e-02
+	Mulliken charge:	3	4	H	1.000000e+00	6.428706e-02
+	Mulliken charge:	3	5	H	1.000000e+00	1.309622e-01
+	Mulliken charge:	3	6	H	1.000000e+00	8.314724e-02
+	Mulliken charge:	3	7	H	1.000000e+00	-7.249882e-02
+
+	Mulliken charge:	20	0	C	4.000000e+00	-3.360425e-02
+	Mulliken charge:	20	1	C	4.000000e+00	-1.645173e-01
+	Mulliken charge:	20	2	H	1.000000e+00	-3.174176e-02
+	Mulliken charge:	20	3	H	1.000000e+00	9.266745e-02
+	Mulliken charge:	20	4	H	1.000000e+00	8.303053e-02
+	Mulliken charge:	20	5	H	1.000000e+00	6.495705e-02
+	Mulliken charge:	20	6	H	1.000000e+00	6.650413e-02
+	Mulliken charge:	20	7	H	1.000000e+00	-7.729582e-02
+
+				| k-th eigenstate | first atom | last atom | sum[a.u.] | 
+	Summation of Mulliken:	3	0	3	-2.058976e-01
+	Summation of Mulliken:	3	4	7	2.058976e-01
+
+	Summation of Mulliken:	20	0	3	-1.371959e-01
+	Summation of Mulliken:	20	4	7	1.371959e-01
+
+				| k-th eigenstate | i-th atom | atom type | Unpaired electron population[a.u.] | 
+	Unpaired electron population(UEP):	3	0	C	1.004204e+00
+	Unpaired electron population(UEP):	3	1	C	1.265832e+00
+	Unpaired electron population(UEP):	3	2	H	2.440941e-01
+	Unpaired electron population(UEP):	3	3	H	3.361990e-01
+	Unpaired electron population(UEP):	3	4	H	2.099696e-01
+	Unpaired electron population(UEP):	3	5	H	3.263558e-01
+	Unpaired electron population(UEP):	3	6	H	4.841367e-01
+	Unpaired electron population(UEP):	3	7	H	2.469540e-01
+
+	Unpaired electron population(UEP):	20	0	C	7.356056e-01
+	Unpaired electron population(UEP):	20	1	C	5.615854e-01
+	Unpaired electron population(UEP):	20	2	H	2.741914e-01
+	Unpaired electron population(UEP):	20	3	H	1.371743e-01
+	Unpaired electron population(UEP):	20	4	H	1.535948e-01
+	Unpaired electron population(UEP):	20	5	H	1.006008e-01
+	Unpaired electron population(UEP):	20	6	H	1.013331e-01
+	Unpaired electron population(UEP):	20	7	H	2.323780e-01
+
+				| k-th eigenstate | first atom | last atom | sum[a.u.] | 
+	Summation of UEP:	3	0	3	2.850329e+00
+	Summation of UEP:	3	4	7	1.267416e+00
+
+	Summation of UEP:	20	0	3	1.708557e+00
+	Summation of UEP:	20	4	7	5.879067e-01
+
+
+	Elapsed time(omp) for the CIS = 0.040093[s].
+**********  DONE: PM3-CIS  **********
+
+
+	Summary for memory usage:
+		Max Heap: 0.367848[MB].
+		Current Heap(Leaked): 0.000000[MB].
+
+
+     >>>>>  The MolDS finished normally!  <<<<<
+     >>>>>  CPU time: 0.054846[s].  <<<<<
+     >>>>>  Elapsed time: 0[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.053056[s].  <<<<<
+     >>>>>  See you.  <<<<<
+
+

--- /dev/null
+++ b/test/c2h6_pm3_directCIS_singlet_UEP_sumCharges.in
@@ -0,0 +1,39 @@
+THEORY
+   pm3
+THEORY_END
+
+SCF
+   max_iter 50
+   rms_density 0.000001
+   damping_thresh 1.0 
+   damping_weight 0.0
+   diis_num_error_vect 5
+   diis_start_error 0.1
+   diis_end_error 0.00000002
+   sum_charges 0 3
+   sum_charges 4 7
+SCF_END
+
+CIS
+   davidson no
+   active_occ 7
+   active_vir 7
+   nstates 49
+   mulliken 3
+   mulliken 100
+   mulliken 20
+   unpaired_electron_population yes
+   sum_charges 0 3
+   sum_charges 4 7
+CIS_END
+
+GEOMETRY
+   C                  0.0000     0.0200     0.0000
+   C                  1.4938    -0.0150     0.0020
+   H                 -0.3500     1.0411     0.0010
+   H                 -0.3681    -0.5205    -0.9200
+   H                 -0.3700    -0.5208     0.9016
+   H                  1.8519     0.5200    -0.9007
+   H                  1.8300     0.5240     0.9100
+   H                  1.8600    -1.0401     0.0000
+GEOMETRY_END