Commit: 128786aa0e1edcd1cbaa1fb8183bf4d43f393472 - MolDS (git)

Commit MetaInfo

• Revision: 128786aa0e1edcd1cbaa1fb8183bf4d43f393472 (tree)
• Zeit: 2013-12-19 20:06:01
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Sulfer parameter set in ZINDO/S is changed to be identical with ORCA2.8's set #32319

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1581 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: src/base/atoms/Satom.cpp
• modified: test/c2h6_zindos_davidsonCIS_singlet.dat
• modified: test/c2h6_zindos_directCIS_singlet.dat
• modified: test/c2h6_zindos_directCIS_singlet_force.dat
• modified: test/c2h6_zindos_force.dat
• add: test/c4h4s_zindos_directCIS_singlet.dat
• add: test/c4h4s_zindos_directCIS_singlet.in
• modified: test/ch4_zindos_davidsonCIS_singlet.dat
• modified: test/ch4_zindos_directCIS_singlet.dat
• modified: test/h2o_zindos_directCIS_singlet.dat
• modified: test/h2s_zindos_davidsonCIS_singlet.dat
• modified: test/h2s_zindos_directCIS_singlet.dat

Diff

--- a/src/base/atoms/Satom.cpp
+++ b/src/base/atoms/Satom.cpp
@@ -89,25 +89,31 @@ void Satom::SetAtomicParameters(){
    this->indoG1CoefficientP = 0.0;
    this->indoF2CoefficientS = 0.0;
    this->indoF2CoefficientP = 0.0;
-   // ORCA parameter set
+
+   // ORCA parameter 2.8 set
    // see "ORCA 2.8"( http://www.thch.uni-bonn.de/tc/orca/ ).
-   //this->zindoBondingParameterS = -15.0*Parameters::GetInstance()->GetEV2AU();
-   //this->zindoBondingParameterD =   0.0*Parameters::GetInstance()->GetEV2AU();
-   //this->zindoF0ss = 10.09 * Parameters::GetInstance()->GetEV2AU(); 
-   //this->zindoF0sd = 0.0;                   
-   //this->zindoF0dd = 0.0;                 
-   //this->zindoG1sp = 3.0756 * Parameters::GetInstance()->GetEV2AU();                 
-   //this->zindoF2pp = 4.5377 * Parameters::GetInstance()->GetEV2AU();
-   //this->zindoG2sd = 0.0;
-   //this->zindoG1pd = 0.0;        
-   //this->zindoF2pd = 0.0;
-   //this->zindoG3pd = 0.0;
-   //this->zindoF2dd = 0.0;
-   //this->zindoF4dd = 0.0;
-   // end (ORCA parameter set)
+   this->zindoBondingParameterS = -15.0*Parameters::GetInstance()->GetEV2AU();
+   this->zindoBondingParameterD =   0.0*Parameters::GetInstance()->GetEV2AU();
+   this->zindoF0ss = 10.09 * Parameters::GetInstance()->GetEV2AU(); 
+   this->zindoF0sd = 0.0;                   
+   this->zindoF0dd = 0.0;                 
+   this->zindoG1sp = 3.0756 * Parameters::GetInstance()->GetEV2AU();                 
+   this->zindoF2pp = 4.5377 * Parameters::GetInstance()->GetEV2AU();
+   this->zindoG2sd = 0.0;
+   this->zindoG1pd = 0.0;        
+   this->zindoF2pd = 0.0;
+   this->zindoG3pd = 0.0;
+   this->zindoF2dd = 0.0;
+   this->zindoF4dd = 0.0;
+   // end (ORCA 2.8 parameter set)
+
+   /*
+   // Parameter set in [HKLWNZ_1982]
+   // Take care that F0s are not included in this paper.
+   // So, these parameters may be used as ones in [GD_1972]
    this->zindoBondingParameterS = -14.0*Parameters::GetInstance()->GetEV2AU();
    this->zindoBondingParameterD =   4.0*Parameters::GetInstance()->GetEV2AU();
-   this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU();                  
+   this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU(); // from [GD_1972]
    this->zindoF0sd = 0.0;                   
    this->zindoF0dd = 0.0;                 
    this->zindoG1sp = 3.10 * Parameters::GetInstance()->GetEV2AU();                 
@@ -118,14 +124,30 @@ void Satom::SetAtomicParameters(){
    this->zindoG3pd = 2.57 * Parameters::GetInstance()->GetEV2AU();
    this->zindoF2dd = 3.55 * Parameters::GetInstance()->GetEV2AU();
    this->zindoF4dd = 2.31 * Parameters::GetInstance()->GetEV2AU();
-   //this->zindoG1sp = 24807*Parameters::GetInstance()->GetKayser2AU();                 
-   //this->zindoF2pp = 36600*Parameters::GetInstance()->GetKayser2AU();                 
-   //this->zindoG2sd = 25972*Parameters::GetInstance()->GetKayser2AU();     
-   //this->zindoG1pd = 34486*Parameters::GetInstance()->GetKayser2AU();        
-   //this->zindoF2pd = 29173*Parameters::GetInstance()->GetKayser2AU();           
-   //this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU();           
-   //this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU();           
-   //this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU();           
+   // end(Parameter set in [HKLWNZ_1982])
+   */
+
+   /*
+   // Parameter set in [BZ_1979]
+   // Take care that F0s and bondingParameters are not included in this paper.
+   // So, parameters for those in [HKLWNZ_1982] and [GD_1972] may be used.
+   // Furthermore, this parameter set are not suitable for spectroscopy.
+   this->zindoBondingParameterS = -14.0*Parameters::GetInstance()->GetEV2AU(); // from [HKLWNZ_1982]
+   this->zindoBondingParameterD =   4.0*Parameters::GetInstance()->GetEV2AU(); // from [HKLWNZ_1982]
+   this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU(); // from [GD_1972]
+   this->zindoF0sd = 0.0;                   
+   this->zindoF0dd = 0.0;                 
+   this->zindoG1sp = 24807*Parameters::GetInstance()->GetKayser2AU();                 
+   this->zindoF2pp = 36600*Parameters::GetInstance()->GetKayser2AU();                 
+   this->zindoG2sd = 25972*Parameters::GetInstance()->GetKayser2AU();     
+   this->zindoG1pd = 34486*Parameters::GetInstance()->GetKayser2AU();        
+   this->zindoF2pd = 29173*Parameters::GetInstance()->GetKayser2AU();           
+   this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU();           
+   this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU();           
+   this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU();           
+   // end(Parameter set in [BZ_1979]) 
+   */
+
    this->zindoL = 2;
    this->zindoM = 4;
    this->zindoN = 0;

--- a/test/c2h6_zindos_davidsonCIS_singlet.dat
+++ b/test/c2h6_zindos_davidsonCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39  <<<<<
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:12  <<<<<
 
 
 **********  START: Parse input  **********
@@ -120,13 +120,13 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.599962e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.221356e-02
 
-	Elapsed time(omp) for the SCF = 0.046724[s].
+	Elapsed time(omp) for the SCF = 0.034940[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.030712[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.012567[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -249,19 +249,19 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
 	Ef and Eb:	4	6.686694e-01	1.819557e+01	-2.117335e-01	-5.761608e+00
 	Ef and Eb:	5	7.082087e-01	1.927150e+01	-2.094630e-01	-5.699823e+00
 
-	Elapsed time(omp) for the CIS = 0.272261[s].
+	Elapsed time(omp) for the CIS = 0.124099[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.078648[MB].
+		Max Heap: 0.116204[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.31[s].  <<<<<
+     >>>>>  CPU time: 0.17[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.323034[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.165742[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_zindos_directCIS_singlet.dat
+++ b/test/c2h6_zindos_directCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39  <<<<<
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:34  <<<<<
 
 
 **********  START: Parse input  **********
@@ -116,13 +116,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.599962e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.221356e-02
 
-	Elapsed time(omp) for the SCF = 0.051986[s].
+	Elapsed time(omp) for the SCF = 0.027922[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.029637[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.012498[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1564,19 +1564,19 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Ef and Eb:	48	1.651957e+00	4.495239e+01	-1.988552e-01	-5.411168e+00
 	Ef and Eb:	49	1.719393e+00	4.678744e+01	-1.661727e-01	-4.521826e+00
 
-	Elapsed time(omp) for the CIS = 0.213637[s].
+	Elapsed time(omp) for the CIS = 0.093217[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.157848[MB].
+		Max Heap: 0.164428[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.26[s].  <<<<<
+     >>>>>  CPU time: 0.14[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.2705[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.127784[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_zindos_directCIS_singlet_force.dat
+++ b/test/c2h6_zindos_directCIS_singlet_force.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/5/23(Thu.) 10:34:52  <<<<<
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:47  <<<<<
 
 
 **********  START: Parse input  **********
@@ -123,13 +123,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.599962e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.221356e-02
 
-	Elapsed time(omp) for the SCF = 0.018571[s].
+	Elapsed time(omp) for the SCF = 0.025901[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.012142[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.012465[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -344,7 +344,7 @@ geometry_end |
 	Transition dipole moment:	0 -> 49		9.910273e-02	9.947454e-03	3.077606e-03	9.964825e-02		2.518941e-01	2.528391e-02	7.822497e-03	2.532806e-01
 
 
-	Elapsed time(omp) for the CIS = 0.024507[s].
+	Elapsed time(omp) for the CIS = 0.025786[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
@@ -440,13 +440,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.597562e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.219481e-02
 
-	Elapsed time(omp) for the SCF = 0.008297[s].
+	Elapsed time(omp) for the SCF = 0.007707[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.011966[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.012815[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -661,7 +661,7 @@ geometry_end |
 	Transition dipole moment:	0 -> 49		9.908558e-02	9.959176e-03	3.078920e-03	9.963241e-02		2.518505e-01	2.531371e-02	7.825836e-03	2.532404e-01
 
 
-	Elapsed time(omp) for the CIS = 0.040697[s].
+	Elapsed time(omp) for the CIS = 0.025521[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
@@ -758,13 +758,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.590416e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.213913e-02
 
-	Elapsed time(omp) for the SCF = 0.008263[s].
+	Elapsed time(omp) for the SCF = 0.013152[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.011964[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.019316[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -979,7 +979,7 @@ geometry_end |
 	Transition dipole moment:	0 -> 49		9.902882e-02	9.995041e-03	3.083132e-03	9.957969e-02		2.517062e-01	2.540487e-02	7.836542e-03	2.531064e-01
 
 
-	Elapsed time(omp) for the CIS = 0.023307[s].
+	Elapsed time(omp) for the CIS = 0.041726[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
@@ -1077,13 +1077,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.578552e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.204697e-02
 
-	Elapsed time(omp) for the SCF = 0.008635[s].
+	Elapsed time(omp) for the SCF = 0.007562[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.011982[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.012379[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1298,7 +1298,7 @@ geometry_end |
 	Transition dipole moment:	0 -> 49		9.893189e-02	1.005440e-02	3.090074e-03	9.948949e-02		2.514598e-01	2.555574e-02	7.854187e-03	2.528771e-01
 
 
-	Elapsed time(omp) for the CIS = 0.023547[s].
+	Elapsed time(omp) for the CIS = 0.032913[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
@@ -1396,13 +1396,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.562094e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.191973e-02
 
-	Elapsed time(omp) for the SCF = 0.008551[s].
+	Elapsed time(omp) for the SCF = 0.027673[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.012028[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.014696[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1617,7 +1617,7 @@ geometry_end |
 	Transition dipole moment:	0 -> 49		9.879218e-02	1.013667e-02	3.099576e-03	9.935922e-02		2.511047e-01	2.576486e-02	7.878339e-03	2.525460e-01
 
 
-	Elapsed time(omp) for the CIS = 0.023581[s].
+	Elapsed time(omp) for the CIS = 0.034894[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
@@ -1715,13 +1715,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.541167e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.175894e-02
 
-	Elapsed time(omp) for the SCF = 0.008694[s].
+	Elapsed time(omp) for the SCF = 0.021432[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.011938[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.018793[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1813,7 +1813,7 @@ geometry_end |
 	Total dipole moment:	29	-1.813418e-01	-5.926066e-03	-1.364928e-03	1.814437e-01		-4.609249e-01	-1.506256e-02	-3.469301e-03	4.611840e-01
 	Total dipole moment:	30	1.164943e-01	2.823457e-02	-6.095560e-03	1.200220e-01		2.960991e-01	7.176513e-02	-1.549337e-02	3.050655e-01
 	Total dipole moment:	31	3.816331e-01	-3.117206e-03	-9.005612e-03	3.817521e-01		9.700148e-01	-7.923149e-03	-2.288999e-02	9.703171e-01
-	Total dipole moment:	32	1.920828e-01	-3.846657e-02	-6.746100e-03	1.960128e-01		4.882260e-01	-9.777228e-02	-1.714688e-02	4.982148e-01
+	Total dipole moment:	32	1.920828e-01	-3.846657e-02	-6.746100e-03	1.960128e-01		4.882259e-01	-9.777228e-02	-1.714688e-02	4.982148e-01
 	Total dipole moment:	33	1.172546e-01	-4.554781e-02	8.983112e-04	1.257937e-01		2.980316e-01	-1.157710e-01	2.283280e-03	3.197358e-01
 	Total dipole moment:	34	1.769175e-01	-1.569319e-03	-1.745718e-02	1.777836e-01		4.496794e-01	-3.988812e-03	-4.437173e-02	4.518809e-01
 	Total dipole moment:	35	1.134022e-01	-1.511764e-02	-1.199453e-02	1.150325e-01		2.882397e-01	-3.842522e-02	-3.048707e-02	2.923835e-01
@@ -1936,7 +1936,7 @@ geometry_end |
 	Transition dipole moment:	0 -> 49		9.860533e-02	1.024109e-02	3.111451e-03	9.918453e-02		2.506298e-01	2.603027e-02	7.908521e-03	2.521020e-01
 
 
-	Elapsed time(omp) for the CIS = 0.024025[s].
+	Elapsed time(omp) for the CIS = 0.033918[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
@@ -1979,14 +1979,14 @@ geometry_end |
 	========== DONE: MD step 5
 **********  DONE: Molecular dynamics  **********
 	Summary for memory usage:
-		Max Heap: 0.150012[MB].
+		Max Heap: 0.194652[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.96[s].  <<<<<
+     >>>>>  CPU time: 0.7[s].  <<<<<
      >>>>>  Elapsed time: 1[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.967917[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.697775[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_zindos_force.dat
+++ b/test/c2h6_zindos_force.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39  <<<<<
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:1  <<<<<
 
 
 **********  START: Parse input  **********
@@ -113,7 +113,7 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.599962e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.221356e-02
 
-	Elapsed time(omp) for the SCF = 0.051024[s].
+	Elapsed time(omp) for the SCF = 0.027612[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
@@ -209,7 +209,7 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.597877e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.219385e-02
 
-	Elapsed time(omp) for the SCF = 0.037771[s].
+	Elapsed time(omp) for the SCF = 0.007456[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
@@ -306,7 +306,7 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.591677e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.213525e-02
 
-	Elapsed time(omp) for the SCF = 0.037258[s].
+	Elapsed time(omp) for the SCF = 0.007303[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
@@ -404,7 +404,7 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.581391e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.203809e-02
 
-	Elapsed time(omp) for the SCF = 0.039039[s].
+	Elapsed time(omp) for the SCF = 0.007595[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
@@ -502,7 +502,7 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.567138e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.190367e-02
 
-	Elapsed time(omp) for the SCF = 0.038447[s].
+	Elapsed time(omp) for the SCF = 0.009167[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
@@ -600,7 +600,7 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	1.549040e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	2.173332e-02
 
-	Elapsed time(omp) for the SCF = 0.038155[s].
+	Elapsed time(omp) for the SCF = 0.007049[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
@@ -643,14 +643,14 @@ geometry_end |
 	========== DONE: MD step 5
 **********  DONE: Molecular dynamics  **********
 	Summary for memory usage:
-		Max Heap: 0.035088[MB].
+		Max Heap: 0.078800[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 1.02[s].  <<<<<
-     >>>>>  Elapsed time: 1[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 1.03864[s].  <<<<<
+     >>>>>  CPU time: 0.18[s].  <<<<<
+     >>>>>  Elapsed time: 0[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.118245[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- /dev/null
+++ b/test/c4h4s_zindos_directCIS_singlet.dat
@@ -0,0 +1,746 @@
+
+
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:47:35  <<<<<
+
+
+**********  START: Parse input  **********
+	Total number of atoms: 9
+	Total number of valence AOs: 24
+	Total number of valence electrons: 26
+
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	-1.387649e+00	1.097505e+00	0.000000e+00		-7.343124e-01	5.807744e-01	0.000000e+00
+	Atom coordinates:	1	C	1.214931e+00	1.097505e+00	0.000000e+00		6.429136e-01	5.807744e-01	0.000000e+00
+	Atom coordinates:	2	C	2.207746e+00	3.615130e+00	0.000000e+00		1.168289e+00	1.913044e+00	0.000000e+00
+	Atom coordinates:	3	C	3.058118e-01	5.391573e+00	0.000000e+00		1.618286e-01	2.853097e+00	0.000000e+00
+	Atom coordinates:	4	S	-2.548877e+00	4.036342e+00	0.000000e+00		-1.348807e+00	2.135940e+00	0.000000e+00
+	Atom coordinates:	5	H	-2.587011e+00	-5.729246e-01	0.000000e+00		-1.368987e+00	-3.031786e-01	0.000000e+00
+	Atom coordinates:	6	H	2.408576e+00	-5.846201e-01	0.000000e+00		1.274564e+00	-3.093676e-01	0.000000e+00
+	Atom coordinates:	7	H	4.228258e+00	4.029781e+00	0.000000e+00		2.237498e+00	2.132468e+00	0.000000e+00
+	Atom coordinates:	8	H	5.692547e-01	7.431033e+00	0.000000e+00		3.012366e-01	3.932333e+00	0.000000e+00
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	-5.819002e-01	3.260673e+00	0.000000e+00		-3.079283e-01	1.725474e+00	0.000000e+00
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	-5.819904e-01	3.260708e+00	0.000000e+00		-3.079760e-01	1.725492e+00	0.000000e+00
+
+	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
+		van der Waals (vdW) correction: no
+
+	Memory conditions:
+		Heap limit: 2.560000e+02[MB]
+
+	CIS conditions:
+		Number of active Occ.: 13
+		Number of active Vir.: 11
+		Number of excited states: 143
+		Number of printed coefficients of CIS-eigenvector: 1
+		CIS-Davidson: no
+		Exciton energies: no
+		All transition dipole moments: no
+
+Input terms:
+theory | zindo/s | 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 | scf_end | cis | 
+davidson | no | active_occ | 100 | active_vir | 100 | cis_end | geometry | c | -0.73431238 | 
+0.58077436 | 0.00000000 | c | 0.64291362 | 0.58077436 | 0.00000000 | c | 1.16828862 | 1.91304436 | 0.00000000 | 
+c | 0.16182862 | 2.85309736 | 0.00000000 | s | -1.34880738 | 2.13594036 | 0.00000000 | h | -1.36898738 | 
+-0.30317864 | 0.00000000 | h | 1.27456362 | -0.30936764 | 0.00000000 | h | 2.23749762 | 2.13246836 | 0.00000000 | 
+h | 0.30123662 | 3.93233336 | 0.00000000 | geometry_end | 
+
+**********  DONE: Parse input  ***********
+
+
+**********  START: ZINDO/S-SCF  **********
+			|  RMS density  | DIIS error | DIIS on/off | damping on/off |
+	SCF iter 0	3.004626e-01	0.000000e+00			
+	SCF iter 1	1.353306e-01	0.000000e+00			
+	SCF iter 2	1.707091e-02	8.455656e-01			
+	SCF iter 3	7.061263e-03	1.209718e-01			
+	SCF iter 4	4.064244e-03	5.146187e-02			
+	SCF iter 5	2.418459e-03	3.666873e-02			
+	SCF iter 6	1.867122e-04	1.997578e-02	on		
+	SCF iter 7	4.040213e-05	1.249467e-03	on		
+	SCF iter 8	8.454221e-06	3.930524e-04	on		
+	SCF iter 9	1.725698e-06	8.809105e-05	on		
+	SCF iter 10	4.580739e-07	1.327447e-05	on		
+
+
+
+		ZINDO/S-SCF met convergence criterion(^^b
+
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.556669e+00	-4.235945e+01
+	Energy of MO:	1	occ	-1.117110e+00	-3.039835e+01
+	Energy of MO:	2	occ	-1.048609e+00	-2.853432e+01
+	Energy of MO:	3	occ	-8.366288e-01	-2.276601e+01
+	Energy of MO:	4	occ	-8.078255e-01	-2.198223e+01
+	Energy of MO:	5	occ	-7.331298e-01	-1.994964e+01
+	Energy of MO:	6	occ	-5.467601e-01	-1.487822e+01
+	Energy of MO:	7	occ	-5.242425e-01	-1.426548e+01
+	Energy of MO:	8	occ	-5.209349e-01	-1.417547e+01
+	Energy of MO:	9	occ	-5.065336e-01	-1.378359e+01
+	Energy of MO:	10	occ	-4.703860e-01	-1.279996e+01
+	Energy of MO:	11	occ	-3.689248e-01	-1.003903e+01
+	Energy of MO:	12	occ	-3.096430e-01	-8.425883e+00
+	Energy of MO:	13	unocc	1.025233e-02	2.789823e-01
+	Energy of MO:	14	unocc	7.440056e-02	2.024558e+00
+	Energy of MO:	15	unocc	1.008471e-01	2.744212e+00
+	Energy of MO:	16	unocc	1.102341e-01	2.999646e+00
+	Energy of MO:	17	unocc	1.636559e-01	4.453340e+00
+	Energy of MO:	18	unocc	1.886509e-01	5.133493e+00
+	Energy of MO:	19	unocc	2.591042e-01	7.050640e+00
+	Energy of MO:	20	unocc	3.000645e-01	8.165236e+00
+	Energy of MO:	21	unocc	3.353774e-01	9.126157e+00
+	Energy of MO:	22	unocc	3.998908e-01	1.088167e+01
+	Energy of MO:	23	unocc	4.174956e-01	1.136072e+01
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-7.821392e+00	-2.128326e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	7.679259e+01	2.089650e+03
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	-1.387252e+01	5.667919e+00	7.779429e-16	1.498573e+01		-3.526044e+01	1.440642e+01	1.977334e-15	3.808994e+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):	-2.769345e+01	1.111816e+01	7.779429e-16	2.984192e+01		-7.038973e+01	2.825956e+01	1.977334e-15	7.585062e+01
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		1.382092e+01	-5.450245e+00	0.000000e+00	1.485675e+01		3.512929e+01	-1.385314e+01	0.000000e+00	3.776210e+01
+
+				| 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	-2.286011e-02
+	Mulliken charge(SCF):	0	1	C	4.000000e+00	-4.538215e-02
+	Mulliken charge(SCF):	0	2	C	4.000000e+00	-4.536013e-02
+	Mulliken charge(SCF):	0	3	C	4.000000e+00	-2.287017e-02
+	Mulliken charge(SCF):	0	4	S	6.000000e+00	-5.175987e-02
+	Mulliken charge(SCF):	0	5	H	1.000000e+00	5.506814e-02
+	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.905022e-02
+	Mulliken charge(SCF):	0	7	H	1.000000e+00	3.904193e-02
+	Mulliken charge(SCF):	0	8	H	1.000000e+00	5.507213e-02
+
+	Elapsed time(omp) for the SCF = 0.039263[s].
+**********  DONE: ZINDO/S-SCF  **********
+
+
+**********  START: ZINDO/S-CIS  **********
+----------- START: Calculation of the CIS matrix -----------
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.250174[s].
+----------- DONE: Calculation of the CIS matrix -----------
+
+	======  START: Direct-CIS  =====
+
+	======  DONE: Direct-CIS  =====
+
+
+				|   i-th   |   e[a.u.]   |   e[eV]   | dominant eigenvector coefficients (occ. -> vir.) |
+	Excitation energies:	1	1.662550e-01	4.524066e+00	9.761702e-01 (12 -> 13)	
+	Excitation energies:	2	2.020973e-01	5.499391e+00	7.525538e-01 (11 -> 13)	
+	Excitation energies:	3	2.149576e-01	5.849340e+00	9.807296e-01 (12 -> 15)	
+	Excitation energies:	4	2.226741e-01	6.059318e+00	9.699709e-01 (12 -> 16)	
+	Excitation energies:	5	2.361834e-01	6.426928e+00	7.316507e-01 (12 -> 14)	
+	Excitation energies:	6	2.674930e-01	7.278912e+00	8.984210e-01 (12 -> 17)	
+	Excitation energies:	7	2.719829e-01	7.401091e+00	9.777223e-01 (11 -> 14)	
+	Excitation energies:	8	2.787082e-01	7.584096e+00	8.992199e-01 (10 -> 13)	
+	Excitation energies:	9	2.789960e-01	7.591930e+00	9.391113e-01 (11 -> 15)	
+	Excitation energies:	10	2.831879e-01	7.705995e+00	7.995865e-01 (11 -> 16)	
+	Excitation energies:	11	2.964040e-01	8.065628e+00	9.025034e-01 (12 -> 18)	
+	Excitation energies:	12	3.131600e-01	8.521585e+00	9.359249e-01 (8 -> 13)	
+	Excitation energies:	13	3.176665e-01	8.644214e+00	9.367461e-01 (7 -> 13)	
+	Excitation energies:	14	3.290180e-01	8.953108e+00	6.930575e-01 (10 -> 14)	
+	Excitation energies:	15	3.372510e-01	9.177141e+00	8.923514e-01 (11 -> 17)	
+	Excitation energies:	16	3.390185e-01	9.225238e+00	9.634845e-01 (9 -> 13)	
+	Excitation energies:	17	3.504631e-01	9.536663e+00	9.561963e-01 (12 -> 19)	
+	Excitation energies:	18	3.642885e-01	9.912875e+00	8.972432e-01 (11 -> 18)	
+	Excitation energies:	19	3.675366e-01	1.000126e+01	-7.423316e-01 (6 -> 13)	
+	Excitation energies:	20	3.783790e-01	1.029630e+01	8.723732e-01 (8 -> 14)	
+	Excitation energies:	21	3.813378e-01	1.037681e+01	8.863664e-01 (12 -> 20)	
+	Excitation energies:	22	3.907799e-01	1.063375e+01	9.342293e-01 (10 -> 15)	
+	Excitation energies:	23	3.917246e-01	1.065946e+01	7.787210e-01 (7 -> 14)	
+	Excitation energies:	24	3.938848e-01	1.071824e+01	9.485594e-01 (10 -> 16)	
+	Excitation energies:	25	4.028245e-01	1.096150e+01	9.573110e-01 (9 -> 14)	
+	Excitation energies:	26	4.145459e-01	1.128046e+01	7.917069e-01 (9 -> 16)	
+	Excitation energies:	27	4.229448e-01	1.150901e+01	9.070648e-01 (9 -> 15)	
+	Excitation energies:	28	4.314049e-01	1.173922e+01	9.097763e-01 (12 -> 21)	
+	Excitation energies:	29	4.343416e-01	1.181913e+01	7.980356e-01 (7 -> 15)	
+	Excitation energies:	30	4.343447e-01	1.181922e+01	9.391666e-01 (6 -> 14)	
+	Excitation energies:	31	4.483872e-01	1.220133e+01	8.283763e-01 (11 -> 19)	
+	Excitation energies:	32	4.513532e-01	1.228204e+01	8.046627e-01 (8 -> 15)	
+	Excitation energies:	33	4.559991e-01	1.240847e+01	7.871017e-01 (7 -> 16)	
+	Excitation energies:	34	4.603828e-01	1.252775e+01	6.225587e-01 (10 -> 17)	
+	Excitation energies:	35	4.636797e-01	1.261747e+01	7.684124e-01 (12 -> 22)	
+	Excitation energies:	36	4.666119e-01	1.269726e+01	6.674521e-01 (6 -> 16)	
+	Excitation energies:	37	4.695467e-01	1.277712e+01	7.035433e-01 (11 -> 20)	
+	Excitation energies:	38	4.706431e-01	1.280695e+01	6.620811e-01 (6 -> 16)	
+	Excitation energies:	39	4.805673e-01	1.307701e+01	9.243644e-01 (6 -> 15)	
+	Excitation energies:	40	4.899243e-01	1.333163e+01	7.104254e-01 (10 -> 18)	
+	Excitation energies:	41	4.910315e-01	1.336175e+01	6.949177e-01 (9 -> 17)	
+	Excitation energies:	42	4.965908e-01	1.351303e+01	8.590700e-01 (12 -> 23)	
+	Excitation energies:	43	5.035361e-01	1.370202e+01	7.277809e-01 (8 -> 17)	
+	Excitation energies:	44	5.052444e-01	1.374851e+01	8.503554e-01 (7 -> 17)	
+	Excitation energies:	45	5.175345e-01	1.408294e+01	7.318315e-01 (11 -> 21)	
+	Excitation energies:	46	5.282389e-01	1.437423e+01	6.653101e-01 (10 -> 19)	
+	Excitation energies:	47	5.302817e-01	1.442981e+01	8.530508e-01 (9 -> 18)	
+	Excitation energies:	48	5.330385e-01	1.450483e+01	8.883513e-01 (8 -> 18)	
+	Excitation energies:	49	5.332433e-01	1.451040e+01	8.583446e-01 (7 -> 18)	
+	Excitation energies:	50	5.476956e-01	1.490368e+01	9.785429e-01 (5 -> 13)	
+	Excitation energies:	51	5.613218e-01	1.527447e+01	7.463291e-01 (6 -> 17)	
+	Excitation energies:	52	5.686267e-01	1.547324e+01	-7.151032e-01 (6 -> 18)	
+	Excitation energies:	53	5.725498e-01	1.558000e+01	9.209406e-01 (9 -> 19)	
+	Excitation energies:	54	5.782309e-01	1.573459e+01	8.954044e-01 (11 -> 22)	
+	Excitation energies:	55	5.794951e-01	1.576899e+01	9.001513e-01 (11 -> 23)	
+	Excitation energies:	56	5.797254e-01	1.577526e+01	6.441356e-01 (6 -> 18)	
+	Excitation energies:	57	5.991402e-01	1.630357e+01	7.814877e-01 (8 -> 19)	
+	Excitation energies:	58	6.010494e-01	1.635552e+01	8.462384e-01 (7 -> 19)	
+	Excitation energies:	59	6.071688e-01	1.652204e+01	9.840089e-01 (5 -> 14)	
+	Excitation energies:	60	6.119048e-01	1.665091e+01	9.390556e-01 (9 -> 20)	
+	Excitation energies:	61	6.208553e-01	1.689447e+01	9.891837e-01 (4 -> 13)	
+	Excitation energies:	62	6.230115e-01	1.695314e+01	8.231096e-01 (6 -> 19)	
+	Excitation energies:	63	6.309467e-01	1.716907e+01	8.274179e-01 (10 -> 21)	
+	Excitation energies:	64	6.392725e-01	1.739563e+01	8.848593e-01 (8 -> 20)	
+	Excitation energies:	65	6.444792e-01	1.753731e+01	9.880436e-01 (3 -> 13)	
+	Excitation energies:	66	6.483659e-01	1.764307e+01	8.623637e-01 (7 -> 20)	
+	Excitation energies:	67	6.518126e-01	1.773687e+01	9.182706e-01 (5 -> 15)	
+	Excitation energies:	68	6.540488e-01	1.779772e+01	8.266712e-01 (5 -> 16)	
+	Excitation energies:	69	6.639836e-01	1.806806e+01	7.902110e-01 (7 -> 21)	
+	Excitation energies:	70	6.640174e-01	1.806898e+01	9.501566e-01 (9 -> 21)	
+	Excitation energies:	71	6.740052e-01	1.834076e+01	-6.421252e-01 (6 -> 20)	
+	Excitation energies:	72	6.748141e-01	1.836277e+01	7.208641e-01 (8 -> 21)	
+	Excitation energies:	73	6.825821e-01	1.857415e+01	9.886936e-01 (4 -> 14)	
+	Excitation energies:	74	6.930903e-01	1.886010e+01	5.899147e-01 (10 -> 22)	
+	Excitation energies:	75	6.966363e-01	1.895659e+01	8.296698e-01 (10 -> 23)	
+	Excitation energies:	76	7.103238e-01	1.932905e+01	9.864038e-01 (3 -> 14)	
+	Excitation energies:	77	7.123812e-01	1.938503e+01	8.854306e-01 (6 -> 21)	
+	Excitation energies:	78	7.166796e-01	1.950200e+01	9.772134e-01 (9 -> 22)	
+	Excitation energies:	79	7.244690e-01	1.971396e+01	-7.080785e-01 (5 -> 17)	
+	Excitation energies:	80	7.263591e-01	1.976539e+01	7.270926e-01 (7 -> 22)	
+	Excitation energies:	81	7.351782e-01	2.000538e+01	9.692122e-01 (9 -> 23)	
+	Excitation energies:	82	7.394891e-01	2.012268e+01	8.021156e-01 (4 -> 15)	
+	Excitation energies:	83	7.396255e-01	2.012640e+01	8.138912e-01 (8 -> 22)	
+	Excitation energies:	84	7.480790e-01	2.035643e+01	7.517744e-01 (4 -> 16)	
+	Excitation energies:	85	7.526145e-01	2.047985e+01	6.791270e-01 (8 -> 23)	
+	Excitation energies:	86	7.590155e-01	2.065403e+01	6.317376e-01 (6 -> 22)	
+	Excitation energies:	87	7.613209e-01	2.071676e+01	7.760257e-01 (5 -> 18)	
+	Excitation energies:	88	7.641583e-01	2.079397e+01	7.774577e-01 (3 -> 15)	
+	Excitation energies:	89	7.757177e-01	2.110852e+01	6.286992e-01 (6 -> 23)	
+	Excitation energies:	90	7.839829e-01	2.133343e+01	6.527525e-01 (6 -> 23)	
+	Excitation energies:	91	7.898719e-01	2.149368e+01	7.050011e-01 (7 -> 23)	
+	Excitation energies:	92	8.007459e-01	2.178958e+01	-6.618286e-01 (5 -> 19)	
+	Excitation energies:	93	8.202026e-01	2.231903e+01	6.699586e-01 (5 -> 19)	
+	Excitation energies:	94	8.211114e-01	2.234376e+01	9.348650e-01 (3 -> 17)	
+	Excitation energies:	95	8.340413e-01	2.269560e+01	8.477296e-01 (4 -> 18)	
+	Excitation energies:	96	8.487856e-01	2.309682e+01	8.978730e-01 (5 -> 20)	
+	Excitation energies:	97	8.593363e-01	2.338392e+01	9.479389e-01 (3 -> 18)	
+	Excitation energies:	98	8.652527e-01	2.354491e+01	9.937310e-01 (2 -> 13)	
+	Excitation energies:	99	8.850063e-01	2.408244e+01	8.816321e-01 (4 -> 19)	
+	Excitation energies:	100	8.921879e-01	2.427786e+01	8.226575e-01 (5 -> 21)	
+	Excitation energies:	101	9.242974e-01	2.515161e+01	6.973847e-01 (4 -> 20)	
+	Excitation energies:	102	9.252398e-01	2.517726e+01	9.825828e-01 (2 -> 14)	
+	Excitation energies:	103	9.333934e-01	2.539913e+01	-6.074752e-01 (4 -> 20)	
+	Excitation energies:	104	9.352376e-01	2.544931e+01	9.803641e-01 (1 -> 13)	
+	Excitation energies:	105	9.534613e-01	2.594521e+01	7.369318e-01 (5 -> 23)	
+	Excitation energies:	106	9.611281e-01	2.615384e+01	8.309017e-01 (4 -> 21)	
+	Excitation energies:	107	9.709386e-01	2.642079e+01	7.898861e-01 (5 -> 22)	
+	Excitation energies:	108	9.714200e-01	2.643390e+01	8.694168e-01 (2 -> 15)	
+	Excitation energies:	109	9.780616e-01	2.661462e+01	6.054594e-01 (3 -> 20)	
+	Excitation energies:	110	9.903934e-01	2.695019e+01	8.338875e-01 (3 -> 21)	
+	Excitation energies:	111	9.943721e-01	2.705846e+01	9.948314e-01 (1 -> 14)	
+	Excitation energies:	112	1.005321e+00	2.735639e+01	7.992783e-01 (2 -> 16)	
+	Excitation energies:	113	1.023598e+00	2.785375e+01	7.317892e-01 (4 -> 23)	
+	Excitation energies:	114	1.028835e+00	2.799625e+01	-8.167353e-01 (4 -> 22)	
+	Excitation energies:	115	1.039892e+00	2.829713e+01	8.000012e-01 (2 -> 17)	
+	Excitation energies:	116	1.042537e+00	2.836910e+01	9.587152e-01 (3 -> 22)	
+	Excitation energies:	117	1.062781e+00	2.891998e+01	7.856733e-01 (2 -> 18)	
+	Excitation energies:	118	1.083466e+00	2.948284e+01	-6.873459e-01 (3 -> 23)	
+	Excitation energies:	119	1.087609e+00	2.959559e+01	-5.917252e-01 (1 -> 15)	
+	Excitation energies:	120	1.094233e+00	2.977583e+01	5.373035e-01 (3 -> 23)	
+	Excitation energies:	121	1.101797e+00	2.998166e+01	9.381476e-01 (1 -> 17)	
+	Excitation energies:	122	1.140623e+00	3.103817e+01	9.331337e-01 (1 -> 18)	
+	Excitation energies:	123	1.150417e+00	3.130469e+01	9.155122e-01 (2 -> 19)	
+	Excitation energies:	124	1.178871e+00	3.207897e+01	9.660059e-01 (2 -> 20)	
+	Excitation energies:	125	1.196427e+00	3.255670e+01	9.019413e-01 (2 -> 21)	
+	Excitation energies:	126	1.201204e+00	3.268669e+01	9.004365e-01 (1 -> 19)	
+	Excitation energies:	127	1.240537e+00	3.375699e+01	9.676217e-01 (1 -> 20)	
+	Excitation energies:	128	1.263476e+00	3.438122e+01	9.160866e-01 (2 -> 22)	
+	Excitation energies:	129	1.273181e+00	3.464531e+01	8.993691e-01 (1 -> 21)	
+	Excitation energies:	130	1.286413e+00	3.500537e+01	9.835191e-01 (2 -> 23)	
+	Excitation energies:	131	1.340890e+00	3.648777e+01	9.763334e-01 (1 -> 22)	
+	Excitation energies:	132	1.363492e+00	3.710281e+01	9.728521e-01 (1 -> 23)	
+	Excitation energies:	133	1.369984e+00	3.727947e+01	9.986401e-01 (0 -> 13)	
+	Excitation energies:	134	1.430250e+00	3.891940e+01	9.987627e-01 (0 -> 14)	
+	Excitation energies:	135	1.498653e+00	4.078075e+01	9.726280e-01 (0 -> 15)	
+	Excitation energies:	136	1.509470e+00	4.107510e+01	9.799260e-01 (0 -> 16)	
+	Excitation energies:	137	1.540223e+00	4.191194e+01	9.917581e-01 (0 -> 17)	
+	Excitation energies:	138	1.559914e+00	4.244776e+01	9.960310e-01 (0 -> 18)	
+	Excitation energies:	139	1.645226e+00	4.476924e+01	9.917262e-01 (0 -> 19)	
+	Excitation energies:	140	1.674140e+00	4.555603e+01	9.815706e-01 (0 -> 20)	
+	Excitation energies:	141	1.725396e+00	4.695080e+01	9.778017e-01 (0 -> 21)	
+	Excitation energies:	142	1.793693e+00	4.880927e+01	9.900439e-01 (0 -> 23)	
+	Excitation energies:	143	1.794694e+00	4.883650e+01	9.940787e-01 (0 -> 22)	
+
+				| 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	-1.387252e+01	5.667919e+00	7.779429e-16	1.498573e+01		-3.526044e+01	1.440642e+01	1.977334e-15	3.808994e+01
+	Total dipole moment:	1	-1.408218e+01	5.328029e+00	7.771265e-16	1.505642e+01		-3.579334e+01	1.354250e+01	1.975259e-15	3.826960e+01
+	Total dipole moment:	2	-1.364640e+01	5.096432e+00	1.001875e-15	1.456701e+01		-3.468569e+01	1.295384e+01	2.546512e-15	3.702566e+01
+	Total dipole moment:	3	-1.444547e+01	5.770632e+00	9.024489e-16	1.555544e+01		-3.671673e+01	1.466749e+01	2.293797e-15	3.953800e+01
+	Total dipole moment:	4	-1.468562e+01	5.869759e+00	8.445433e-16	1.581523e+01		-3.732713e+01	1.491944e+01	2.146615e-15	4.019831e+01
+	Total dipole moment:	5	-1.368903e+01	5.129155e+00	9.164464e-16	1.461840e+01		-3.479404e+01	1.303701e+01	2.329375e-15	3.715628e+01
+	Total dipole moment:	6	-1.427963e+01	5.648628e+00	9.153804e-16	1.535626e+01		-3.629520e+01	1.435738e+01	2.326665e-15	3.903174e+01
+	Total dipole moment:	7	-1.323709e+01	4.899620e+00	1.132752e-15	1.411478e+01		-3.364534e+01	1.245359e+01	2.879169e-15	3.587619e+01
+	Total dipole moment:	8	-1.317675e+01	5.274286e+00	6.023516e-16	1.419313e+01		-3.349197e+01	1.340590e+01	1.531025e-15	3.607534e+01
+	Total dipole moment:	9	-1.412271e+01	5.670397e+00	1.309363e-15	1.521855e+01		-3.589635e+01	1.441272e+01	3.328070e-15	3.868171e+01
+	Total dipole moment:	10	-1.414886e+01	5.663708e+00	1.090385e-15	1.524034e+01		-3.596283e+01	1.439571e+01	2.771484e-15	3.873708e+01
+	Total dipole moment:	11	-1.382715e+01	5.468677e+00	9.033895e-16	1.486932e+01		-3.514513e+01	1.389999e+01	2.296188e-15	3.779404e+01
+	Total dipole moment:	12	-1.495402e+01	5.935920e+00	8.431129e-16	1.608906e+01		-3.800935e+01	1.508761e+01	2.142980e-15	4.089433e+01
+	Total dipole moment:	13	-1.463525e+01	5.865914e+00	8.623846e-16	1.576704e+01		-3.719911e+01	1.490967e+01	2.191963e-15	4.007583e+01
+	Total dipole moment:	14	-1.299421e+01	5.151674e+00	5.459417e-16	1.397817e+01		-3.302799e+01	1.309425e+01	1.387646e-15	3.552896e+01
+	Total dipole moment:	15	-1.393527e+01	5.513976e+00	1.247168e-15	1.498652e+01		-3.541993e+01	1.401513e+01	3.169984e-15	3.809194e+01
+	Total dipole moment:	16	-1.324194e+01	4.601796e+00	9.669278e-16	1.401876e+01		-3.365766e+01	1.169660e+01	2.457686e-15	3.563213e+01
+	Total dipole moment:	17	-1.466306e+01	5.842096e+00	8.310535e-16	1.578403e+01		-3.726980e+01	1.484913e+01	2.112328e-15	4.011900e+01
+	Total dipole moment:	18	-1.356441e+01	5.379680e+00	1.228229e-15	1.459226e+01		-3.447729e+01	1.367378e+01	3.121848e-15	3.708983e+01
+	Total dipole moment:	19	-1.334587e+01	5.325329e+00	6.470220e-16	1.436912e+01		-3.392183e+01	1.353564e+01	1.644566e-15	3.652266e+01
+	Total dipole moment:	20	-1.441877e+01	5.633733e+00	7.595831e-16	1.548031e+01		-3.664886e+01	1.431952e+01	1.930668e-15	3.934702e+01
+	Total dipole moment:	21	-1.461801e+01	5.919932e+00	9.011483e-16	1.577124e+01		-3.715529e+01	1.504697e+01	2.290491e-15	4.008649e+01
+	Total dipole moment:	22	-1.340299e+01	5.678572e+00	6.005738e-16	1.455632e+01		-3.406701e+01	1.443349e+01	1.526507e-15	3.699848e+01
+	Total dipole moment:	23	-1.372858e+01	5.397264e+00	6.714806e-16	1.475142e+01		-3.489459e+01	1.371848e+01	1.706734e-15	3.749438e+01
+	Total dipole moment:	24	-1.367998e+01	5.789546e+00	5.418118e-16	1.485465e+01		-3.477104e+01	1.471556e+01	1.377149e-15	3.775676e+01
+	Total dipole moment:	25	-1.272992e+01	4.281973e+00	8.682213e-16	1.343079e+01		-3.235624e+01	1.088369e+01	2.206799e-15	3.413768e+01
+	Total dipole moment:	26	-1.399855e+01	5.329627e+00	1.042083e-15	1.497880e+01		-3.558077e+01	1.354656e+01	2.648711e-15	3.807231e+01
+	Total dipole moment:	27	-1.360497e+01	5.048475e+00	1.104694e-15	1.451145e+01		-3.458039e+01	1.283195e+01	2.807853e-15	3.688444e+01
+	Total dipole moment:	28	-1.406954e+01	5.644447e+00	8.756275e-16	1.515954e+01		-3.576121e+01	1.434676e+01	2.225624e-15	3.853172e+01
+	Total dipole moment:	29	-1.463223e+01	6.183104e+00	8.714552e-16	1.588499e+01		-3.719143e+01	1.571589e+01	2.215019e-15	4.037563e+01
+	Total dipole moment:	30	-1.301332e+01	5.133648e+00	6.087842e-16	1.398931e+01		-3.307657e+01	1.304843e+01	1.547375e-15	3.555729e+01
+	Total dipole moment:	31	-1.428278e+01	5.628594e+00	1.198340e-15	1.535184e+01		-3.630321e+01	1.430646e+01	3.045878e-15	3.902048e+01
+	Total dipole moment:	32	-1.526521e+01	6.398020e+00	9.353208e-16	1.655178e+01		-3.880030e+01	1.626215e+01	2.377349e-15	4.207042e+01
+	Total dipole moment:	33	-1.520259e+01	6.432228e+00	9.133271e-16	1.650735e+01		-3.864115e+01	1.634910e+01	2.321447e-15	4.195749e+01
+	Total dipole moment:	34	-1.445727e+01	6.088651e+00	7.800990e-16	1.568707e+01		-3.674672e+01	1.547581e+01	1.982814e-15	3.987257e+01
+	Total dipole moment:	35	-1.408720e+01	5.907567e+00	9.947015e-16	1.527575e+01		-3.580611e+01	1.501554e+01	2.528280e-15	3.882710e+01
+	Total dipole moment:	36	-1.429917e+01	6.038429e+00	7.373307e-16	1.552188e+01		-3.634486e+01	1.534816e+01	1.874108e-15	3.945270e+01
+	Total dipole moment:	37	-1.397628e+01	5.461692e+00	1.188477e-15	1.500555e+01		-3.552418e+01	1.388224e+01	3.020809e-15	3.814031e+01
+	Total dipole moment:	38	-1.453227e+01	6.120328e+00	7.887238e-16	1.576849e+01		-3.693735e+01	1.555632e+01	2.004736e-15	4.007950e+01
+	Total dipole moment:	39	-1.389059e+01	5.942567e+00	8.053653e-16	1.510836e+01		-3.530637e+01	1.510450e+01	2.047035e-15	3.840164e+01
+	Total dipole moment:	40	-1.381112e+01	5.787721e+00	7.135980e-16	1.497481e+01		-3.510438e+01	1.471092e+01	1.813786e-15	3.806217e+01
+	Total dipole moment:	41	-1.389489e+01	5.385861e+00	1.152638e-15	1.490220e+01		-3.531729e+01	1.368949e+01	2.929715e-15	3.787761e+01
+	Total dipole moment:	42	-1.392777e+01	5.748611e+00	8.818159e-16	1.506749e+01		-3.540086e+01	1.461151e+01	2.241353e-15	3.829775e+01
+	Total dipole moment:	43	-1.421879e+01	5.937397e+00	7.587904e-16	1.540866e+01		-3.614057e+01	1.509136e+01	1.928653e-15	3.916491e+01
+	Total dipole moment:	44	-1.481610e+01	6.217599e+00	9.174494e-16	1.606783e+01		-3.765877e+01	1.580356e+01	2.331924e-15	4.084036e+01
+	Total dipole moment:	45	-1.391229e+01	5.711662e+00	1.133426e-15	1.503911e+01		-3.536153e+01	1.451760e+01	2.880881e-15	3.822562e+01
+	Total dipole moment:	46	-1.386435e+01	5.863358e+00	6.740852e-16	1.505321e+01		-3.523967e+01	1.490317e+01	1.713354e-15	3.826145e+01
+	Total dipole moment:	47	-1.319349e+01	4.987819e+00	1.018019e-15	1.410484e+01		-3.353450e+01	1.267777e+01	2.587548e-15	3.585093e+01
+	Total dipole moment:	48	-1.477682e+01	6.157383e+00	9.034052e-16	1.600836e+01		-3.755893e+01	1.565051e+01	2.296227e-15	4.068921e+01
+	Total dipole moment:	49	-1.430642e+01	6.016478e+00	8.683553e-16	1.552004e+01		-3.636330e+01	1.529237e+01	2.207139e-15	3.944802e+01
+	Total dipole moment:	50	-1.452082e+01	5.642291e+00	5.766327e-16	1.557850e+01		-3.690826e+01	1.434128e+01	1.465654e-15	3.959661e+01
+	Total dipole moment:	51	-1.379153e+01	5.833073e+00	6.974752e-16	1.497434e+01		-3.505457e+01	1.482620e+01	1.772805e-15	3.806099e+01
+	Total dipole moment:	52	-1.364106e+01	5.829778e+00	6.888555e-16	1.483459e+01		-3.467213e+01	1.481782e+01	1.750896e-15	3.770576e+01
+	Total dipole moment:	53	-1.387964e+01	5.185724e+00	1.023173e-15	1.481675e+01		-3.527852e+01	1.318080e+01	2.600647e-15	3.766042e+01
+	Total dipole moment:	54	-1.396795e+01	5.976761e+00	1.224452e-15	1.519293e+01		-3.550299e+01	1.519142e+01	3.112247e-15	3.861660e+01
+	Total dipole moment:	55	-1.386898e+01	5.861632e+00	1.241724e-15	1.505680e+01		-3.525143e+01	1.489879e+01	3.156148e-15	3.827058e+01
+	Total dipole moment:	56	-1.389373e+01	5.927291e+00	7.059895e-16	1.510525e+01		-3.531435e+01	1.506567e+01	1.794447e-15	3.839372e+01
+	Total dipole moment:	57	-1.508891e+01	6.371994e+00	7.918412e-16	1.637918e+01		-3.835220e+01	1.619600e+01	2.012660e-15	4.163174e+01
+	Total dipole moment:	58	-1.519042e+01	6.432596e+00	8.671294e-16	1.649628e+01		-3.861020e+01	1.635003e+01	2.204024e-15	4.192936e+01
+	Total dipole moment:	59	-1.400692e+01	5.310210e+00	4.743378e-16	1.497972e+01		-3.560205e+01	1.349721e+01	1.205647e-15	3.807467e+01
+	Total dipole moment:	60	-1.385940e+01	5.261526e+00	1.033232e-15	1.482453e+01		-3.522708e+01	1.337347e+01	2.626215e-15	3.768019e+01
+	Total dipole moment:	61	-1.455152e+01	5.612249e+00	6.068851e-16	1.559628e+01		-3.698627e+01	1.426492e+01	1.542548e-15	3.964180e+01
+	Total dipole moment:	62	-1.413673e+01	6.050311e+00	7.475489e-16	1.537705e+01		-3.593200e+01	1.537836e+01	1.900080e-15	3.908456e+01
+	Total dipole moment:	63	-1.340393e+01	5.729424e+00	5.971588e-16	1.457709e+01		-3.406939e+01	1.456275e+01	1.517826e-15	3.705128e+01
+	Total dipole moment:	64	-1.569000e+01	6.680501e+00	9.004309e-16	1.705301e+01		-3.988001e+01	1.698014e+01	2.288668e-15	4.334444e+01
+	Total dipole moment:	65	-1.436278e+01	5.538031e+00	7.126461e-16	1.539348e+01		-3.650656e+01	1.407627e+01	1.811366e-15	3.912634e+01
+	Total dipole moment:	66	-1.523524e+01	6.526078e+00	8.753035e-16	1.657414e+01		-3.872413e+01	1.658764e+01	2.224800e-15	4.212728e+01
+	Total dipole moment:	67	-1.495879e+01	6.182770e+00	7.111377e-16	1.618616e+01		-3.802145e+01	1.571504e+01	1.807532e-15	4.114114e+01
+	Total dipole moment:	68	-1.501057e+01	6.257069e+00	6.687146e-16	1.626248e+01		-3.815308e+01	1.590389e+01	1.699703e-15	4.133511e+01
+	Total dipole moment:	69	-1.442103e+01	6.113502e+00	8.173238e-16	1.566337e+01		-3.665461e+01	1.553898e+01	2.077430e-15	3.981231e+01
+	Total dipole moment:	70	-1.325625e+01	4.925656e+00	1.038007e-15	1.414179e+01		-3.369403e+01	1.251977e+01	2.638350e-15	3.594485e+01
+	Total dipole moment:	71	-1.402767e+01	6.136438e+00	6.820874e-16	1.531115e+01		-3.565479e+01	1.559727e+01	1.733694e-15	3.891708e+01
+	Total dipole moment:	72	-1.479473e+01	6.303709e+00	7.940945e-16	1.608169e+01		-3.760446e+01	1.602243e+01	2.018387e-15	4.087559e+01
+	Total dipole moment:	73	-1.403488e+01	5.278117e+00	5.047865e-16	1.499454e+01		-3.567311e+01	1.341564e+01	1.283040e-15	3.811233e+01
+	Total dipole moment:	74	-1.402998e+01	6.209873e+00	6.800619e-16	1.534285e+01		-3.566067e+01	1.578393e+01	1.728545e-15	3.899763e+01
+	Total dipole moment:	75	-1.352676e+01	5.955148e+00	5.578026e-16	1.477961e+01		-3.438160e+01	1.513648e+01	1.417793e-15	3.756604e+01
+	Total dipole moment:	76	-1.384357e+01	5.204224e+00	6.117784e-16	1.478947e+01		-3.518684e+01	1.322782e+01	1.554986e-15	3.759108e+01
+	Total dipole moment:	77	-1.355970e+01	5.884893e+00	7.298709e-16	1.478166e+01		-3.446533e+01	1.495791e+01	1.855147e-15	3.757124e+01
+	Total dipole moment:	78	-1.344743e+01	5.423814e+00	1.025777e-15	1.450004e+01		-3.417997e+01	1.378596e+01	2.607265e-15	3.685544e+01
+	Total dipole moment:	79	-1.458744e+01	6.051825e+00	6.415863e-16	1.579298e+01		-3.707759e+01	1.538221e+01	1.630750e-15	4.014175e+01
+	Total dipole moment:	80	-1.471519e+01	6.524974e+00	8.312447e-16	1.609696e+01		-3.740229e+01	1.658483e+01	2.112814e-15	4.091440e+01
+	Total dipole moment:	81	-1.331320e+01	5.258259e+00	1.034391e-15	1.431400e+01		-3.383878e+01	1.336516e+01	2.629161e-15	3.638256e+01
+	Total dipole moment:	82	-1.480208e+01	6.062327e+00	7.086608e-16	1.599542e+01		-3.762315e+01	1.540890e+01	1.801237e-15	4.065631e+01
+	Total dipole moment:	83	-1.511702e+01	6.754618e+00	8.833788e-16	1.655745e+01		-3.842365e+01	1.716853e+01	2.245325e-15	4.208486e+01
+	Total dipole moment:	84	-1.475083e+01	6.209189e+00	6.749288e-16	1.600441e+01		-3.749288e+01	1.578219e+01	1.715498e-15	4.067916e+01
+	Total dipole moment:	85	-1.500352e+01	6.460302e+00	8.385853e-16	1.633527e+01		-3.813514e+01	1.642045e+01	2.131472e-15	4.152012e+01
+	Total dipole moment:	86	-1.435416e+01	6.257925e+00	7.655596e-16	1.565898e+01		-3.648464e+01	1.590606e+01	1.945859e-15	3.980115e+01
+	Total dipole moment:	87	-1.444300e+01	6.050863e+00	6.890288e-16	1.565928e+01		-3.671044e+01	1.537976e+01	1.751337e-15	3.980193e+01
+	Total dipole moment:	88	-1.459935e+01	6.158377e+00	7.956418e-16	1.584508e+01		-3.710786e+01	1.565304e+01	2.022320e-15	4.027420e+01
+	Total dipole moment:	89	-1.441266e+01	6.195698e+00	7.547113e-16	1.568794e+01		-3.663334e+01	1.574790e+01	1.918285e-15	3.987478e+01
+	Total dipole moment:	90	-1.435056e+01	6.205833e+00	7.569482e-16	1.563493e+01		-3.647550e+01	1.577366e+01	1.923971e-15	3.974004e+01
+	Total dipole moment:	91	-1.460036e+01	6.462409e+00	8.373304e-16	1.596663e+01		-3.711042e+01	1.642581e+01	2.128282e-15	4.058313e+01
+	Total dipole moment:	92	-1.491075e+01	6.119958e+00	6.553061e-16	1.611783e+01		-3.789936e+01	1.555538e+01	1.665622e-15	4.096745e+01
+	Total dipole moment:	93	-1.498308e+01	6.137861e+00	6.605250e-16	1.619154e+01		-3.808320e+01	1.560089e+01	1.678887e-15	4.115480e+01
+	Total dipole moment:	94	-1.462499e+01	5.924438e+00	7.715835e-16	1.577940e+01		-3.717303e+01	1.505842e+01	1.961170e-15	4.010724e+01
+	Total dipole moment:	95	-1.446119e+01	5.896672e+00	6.600899e-16	1.561719e+01		-3.675669e+01	1.498785e+01	1.677782e-15	3.969496e+01
+	Total dipole moment:	96	-1.511934e+01	6.321208e+00	6.280624e-16	1.638756e+01		-3.842953e+01	1.606691e+01	1.596376e-15	4.165302e+01
+	Total dipole moment:	97	-1.416431e+01	5.760836e+00	7.544371e-16	1.529101e+01		-3.600210e+01	1.464259e+01	1.917588e-15	3.886588e+01
+	Total dipole moment:	98	-1.574147e+01	6.053081e+00	7.124959e-16	1.686516e+01		-4.001083e+01	1.538540e+01	1.810984e-15	4.286696e+01
+	Total dipole moment:	99	-1.513440e+01	6.181358e+00	6.483559e-16	1.634806e+01		-3.846781e+01	1.571145e+01	1.647957e-15	4.155264e+01
+	Total dipole moment:	100	-1.473113e+01	6.083585e+00	6.396750e-16	1.593789e+01		-3.744281e+01	1.546293e+01	1.625892e-15	4.051007e+01
+	Total dipole moment:	101	-1.513916e+01	6.239884e+00	6.973688e-16	1.637469e+01		-3.847993e+01	1.586021e+01	1.772535e-15	4.162032e+01
+	Total dipole moment:	102	-1.520368e+01	5.711856e+00	6.109085e-16	1.624122e+01		-3.864392e+01	1.451809e+01	1.552775e-15	4.128108e+01
+	Total dipole moment:	103	-1.520003e+01	6.317762e+00	6.906387e-16	1.646071e+01		-3.863463e+01	1.605815e+01	1.755429e-15	4.183896e+01
+	Total dipole moment:	104	-1.496691e+01	5.722029e+00	6.651006e-16	1.602342e+01		-3.804209e+01	1.454395e+01	1.690517e-15	4.072747e+01
+	Total dipole moment:	105	-1.487287e+01	6.340718e+00	6.769012e-16	1.616809e+01		-3.780307e+01	1.611650e+01	1.720512e-15	4.109518e+01
+	Total dipole moment:	106	-1.490222e+01	6.145851e+00	6.651034e-16	1.611979e+01		-3.787767e+01	1.562120e+01	1.690525e-15	4.097243e+01
+	Total dipole moment:	107	-1.493444e+01	6.427000e+00	6.535045e-16	1.625865e+01		-3.795957e+01	1.633581e+01	1.661043e-15	4.132539e+01
+	Total dipole moment:	108	-1.580945e+01	6.467030e+00	8.016892e-16	1.708101e+01		-4.018361e+01	1.643755e+01	2.037691e-15	4.341562e+01
+	Total dipole moment:	109	-1.491398e+01	6.277865e+00	7.029364e-16	1.618142e+01		-3.790755e+01	1.595675e+01	1.786686e-15	4.112907e+01
+	Total dipole moment:	110	-1.467104e+01	6.054820e+00	7.530306e-16	1.587136e+01		-3.729007e+01	1.538982e+01	1.914013e-15	4.034099e+01
+	Total dipole moment:	111	-1.442924e+01	5.381075e+00	5.628516e-16	1.539997e+01		-3.667548e+01	1.367733e+01	1.430626e-15	3.914282e+01
+	Total dipole moment:	112	-1.586159e+01	6.485047e+00	7.262568e-16	1.713610e+01		-4.031615e+01	1.648335e+01	1.845961e-15	4.355563e+01
+	Total dipole moment:	113	-1.499920e+01	6.311356e+00	7.037876e-16	1.627296e+01		-3.812418e+01	1.604187e+01	1.788850e-15	4.136175e+01
+	Total dipole moment:	114	-1.508265e+01	6.470298e+00	6.761069e-16	1.641192e+01		-3.833629e+01	1.644586e+01	1.718493e-15	4.171496e+01
+	Total dipole moment:	115	-1.565115e+01	6.388409e+00	7.599462e-16	1.690474e+01		-3.978125e+01	1.623772e+01	1.931591e-15	4.296757e+01
+	Total dipole moment:	116	-1.468223e+01	6.447342e+00	7.524262e-16	1.603546e+01		-3.731852e+01	1.638751e+01	1.912477e-15	4.075809e+01
+	Total dipole moment:	117	-1.528550e+01	6.255965e+00	7.329271e-16	1.651616e+01		-3.885186e+01	1.590108e+01	1.862915e-15	4.197989e+01
+	Total dipole moment:	118	-1.503271e+01	6.327081e+00	7.347257e-16	1.630995e+01		-3.820935e+01	1.608184e+01	1.867487e-15	4.145576e+01
+	Total dipole moment:	119	-1.531463e+01	6.273513e+00	7.452225e-16	1.654977e+01		-3.892591e+01	1.594568e+01	1.894167e-15	4.206532e+01
+	Total dipole moment:	120	-1.513883e+01	6.268325e+00	7.421774e-16	1.638524e+01		-3.847907e+01	1.593250e+01	1.886427e-15	4.164712e+01
+	Total dipole moment:	121	-1.531341e+01	6.134101e+00	7.386489e-16	1.649629e+01		-3.892281e+01	1.559133e+01	1.877459e-15	4.192940e+01
+	Total dipole moment:	122	-1.477127e+01	5.942381e+00	7.141551e-16	1.592175e+01		-3.754482e+01	1.510403e+01	1.815202e-15	4.046907e+01
+	Total dipole moment:	123	-1.623993e+01	6.583492e+00	7.529195e-16	1.752363e+01		-4.127778e+01	1.673357e+01	1.913731e-15	4.454063e+01
+	Total dipole moment:	124	-1.638826e+01	6.767081e+00	7.528970e-16	1.773044e+01		-4.165480e+01	1.720021e+01	1.913674e-15	4.506628e+01
+	Total dipole moment:	125	-1.577009e+01	6.409866e+00	7.517220e-16	1.702299e+01		-4.008358e+01	1.629226e+01	1.910687e-15	4.326813e+01
+	Total dipole moment:	126	-1.567578e+01	6.341814e+00	7.168783e-16	1.691002e+01		-3.984387e+01	1.611929e+01	1.822123e-15	4.298099e+01
+	Total dipole moment:	127	-1.565269e+01	6.448975e+00	7.088246e-16	1.692915e+01		-3.978519e+01	1.639166e+01	1.801653e-15	4.302961e+01
+	Total dipole moment:	128	-1.589524e+01	6.854446e+00	7.488805e-16	1.731018e+01		-4.040169e+01	1.742227e+01	1.903465e-15	4.399809e+01
+	Total dipole moment:	129	-1.516326e+01	6.226550e+00	7.189656e-16	1.639190e+01		-3.854118e+01	1.582632e+01	1.827429e-15	4.166407e+01
+	Total dipole moment:	130	-1.586724e+01	6.783267e+00	7.564424e-16	1.725637e+01		-4.033052e+01	1.724135e+01	1.922685e-15	4.386131e+01
+	Total dipole moment:	131	-1.525810e+01	6.633138e+00	7.129488e-16	1.663755e+01		-3.878223e+01	1.685976e+01	1.812135e-15	4.228845e+01
+	Total dipole moment:	132	-1.510944e+01	6.453631e+00	7.107684e-16	1.642999e+01		-3.840436e+01	1.640350e+01	1.806593e-15	4.176087e+01
+	Total dipole moment:	133	-1.560633e+01	6.033161e+00	7.813710e-16	1.673191e+01		-3.966735e+01	1.533477e+01	1.986048e-15	4.252827e+01
+	Total dipole moment:	134	-1.506385e+01	5.685521e+00	6.764677e-16	1.610108e+01		-3.828850e+01	1.445116e+01	1.719410e-15	4.092487e+01
+	Total dipole moment:	135	-1.595441e+01	6.514375e+00	8.880065e-16	1.723312e+01		-4.055208e+01	1.655789e+01	2.257088e-15	4.380223e+01
+	Total dipole moment:	136	-1.623204e+01	6.623487e+00	8.186704e-16	1.753139e+01		-4.125774e+01	1.683523e+01	2.080853e-15	4.456037e+01
+	Total dipole moment:	137	-1.584371e+01	6.385430e+00	8.513398e-16	1.708207e+01		-4.027071e+01	1.623015e+01	2.163890e-15	4.341829e+01
+	Total dipole moment:	138	-1.532976e+01	6.193182e+00	8.221854e-16	1.653352e+01		-3.896438e+01	1.574150e+01	2.089787e-15	4.202401e+01
+	Total dipole moment:	139	-1.628288e+01	6.624821e+00	8.217319e-16	1.757898e+01		-4.138697e+01	1.683862e+01	2.088635e-15	4.468132e+01
+	Total dipole moment:	140	-1.629494e+01	6.760023e+00	8.221000e-16	1.764152e+01		-4.141762e+01	1.718227e+01	2.089570e-15	4.484027e+01
+	Total dipole moment:	141	-1.565486e+01	6.403924e+00	8.281631e-16	1.691405e+01		-3.979070e+01	1.627715e+01	2.104981e-15	4.299123e+01
+	Total dipole moment:	142	-1.574201e+01	6.767197e+00	8.223575e-16	1.713493e+01		-4.001221e+01	1.720050e+01	2.090225e-15	4.355266e+01
+	Total dipole moment:	143	-1.587256e+01	6.944399e+00	8.220354e-16	1.732521e+01		-4.034404e+01	1.765091e+01	2.089406e-15	4.403630e+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	-2.769345e+01	1.111816e+01	7.779429e-16	2.984192e+01		-7.038973e+01	2.825956e+01	1.977334e-15	7.585062e+01
+	Electronic dipole moment:	1	-2.790310e+01	1.077827e+01	7.771265e-16	2.991244e+01		-7.092262e+01	2.739565e+01	1.975259e-15	7.602986e+01
+	Electronic dipole moment:	2	-2.746732e+01	1.054668e+01	1.001875e-15	2.942254e+01		-6.981498e+01	2.680698e+01	2.546512e-15	7.478466e+01
+	Electronic dipole moment:	3	-2.826639e+01	1.122088e+01	9.024489e-16	3.041212e+01		-7.184602e+01	2.852063e+01	2.293797e-15	7.729991e+01
+	Electronic dipole moment:	4	-2.850654e+01	1.132000e+01	8.445433e-16	3.067190e+01		-7.245641e+01	2.877258e+01	2.146615e-15	7.796020e+01
+	Electronic dipole moment:	5	-2.750995e+01	1.057940e+01	9.164464e-16	2.947407e+01		-6.992333e+01	2.689016e+01	2.329375e-15	7.491564e+01
+	Electronic dipole moment:	6	-2.810055e+01	1.109887e+01	9.153804e-16	3.021301e+01		-7.142449e+01	2.821053e+01	2.326665e-15	7.679383e+01
+	Electronic dipole moment:	7	-2.705801e+01	1.034986e+01	1.132752e-15	2.896991e+01		-6.877463e+01	2.630674e+01	2.879169e-15	7.363419e+01
+	Electronic dipole moment:	8	-2.699767e+01	1.072453e+01	6.023516e-16	2.904978e+01		-6.862126e+01	2.725904e+01	1.531025e-15	7.383720e+01
+	Electronic dipole moment:	9	-2.794363e+01	1.112064e+01	1.309363e-15	3.007516e+01		-7.102564e+01	2.826586e+01	3.328070e-15	7.644345e+01
+	Electronic dipole moment:	10	-2.796979e+01	1.111395e+01	1.090385e-15	3.009699e+01		-7.109212e+01	2.824885e+01	2.771484e-15	7.649893e+01
+	Electronic dipole moment:	11	-2.764808e+01	1.091892e+01	9.033895e-16	2.972606e+01		-7.027441e+01	2.775314e+01	2.296188e-15	7.555613e+01
+	Electronic dipole moment:	12	-2.877495e+01	1.138616e+01	8.431129e-16	3.094580e+01		-7.313863e+01	2.894075e+01	2.142980e-15	7.865638e+01
+	Electronic dipole moment:	13	-2.845617e+01	1.131616e+01	8.623846e-16	3.062367e+01		-7.232839e+01	2.876281e+01	2.191963e-15	7.783763e+01
+	Electronic dipole moment:	14	-2.681513e+01	1.060192e+01	5.459417e-16	2.883491e+01		-6.815727e+01	2.694739e+01	1.387646e-15	7.329104e+01
+	Electronic dipole moment:	15	-2.775619e+01	1.096422e+01	1.247168e-15	2.984326e+01		-7.054922e+01	2.786827e+01	3.169984e-15	7.585402e+01
+	Electronic dipole moment:	16	-2.706286e+01	1.005204e+01	9.669278e-16	2.886940e+01		-6.878695e+01	2.554974e+01	2.457686e-15	7.337870e+01
+	Electronic dipole moment:	17	-2.848399e+01	1.129234e+01	8.310535e-16	3.064073e+01		-7.239908e+01	2.870227e+01	2.112328e-15	7.788099e+01
+	Electronic dipole moment:	18	-2.738533e+01	1.082992e+01	1.228229e-15	2.944900e+01		-6.960658e+01	2.752693e+01	3.121848e-15	7.485190e+01
+	Electronic dipole moment:	19	-2.716680e+01	1.077557e+01	6.470220e-16	2.922581e+01		-6.905112e+01	2.738878e+01	1.644566e-15	7.428461e+01
+	Electronic dipole moment:	20	-2.823969e+01	1.108398e+01	7.595831e-16	3.033702e+01		-7.177815e+01	2.817267e+01	1.930668e-15	7.710903e+01
+	Electronic dipole moment:	21	-2.843893e+01	1.137018e+01	9.011483e-16	3.062767e+01		-7.228458e+01	2.890011e+01	2.290491e-15	7.784778e+01
+	Electronic dipole moment:	22	-2.722391e+01	1.112882e+01	6.005738e-16	2.941075e+01		-6.919630e+01	2.828664e+01	1.526507e-15	7.475468e+01
+	Electronic dipole moment:	23	-2.754951e+01	1.084751e+01	6.714806e-16	2.960817e+01		-7.002387e+01	2.757162e+01	1.706734e-15	7.525648e+01
+	Electronic dipole moment:	24	-2.750090e+01	1.123979e+01	5.418118e-16	2.970913e+01		-6.990032e+01	2.856870e+01	1.377149e-15	7.551309e+01
+	Electronic dipole moment:	25	-2.655084e+01	9.732218e+00	8.682213e-16	2.827832e+01		-6.748553e+01	2.473683e+01	2.206799e-15	7.187633e+01
+	Electronic dipole moment:	26	-2.781947e+01	1.077987e+01	1.042083e-15	2.983502e+01		-7.071006e+01	2.739971e+01	2.648711e-15	7.583308e+01
+	Electronic dipole moment:	27	-2.742589e+01	1.049872e+01	1.104694e-15	2.936669e+01		-6.970968e+01	2.668509e+01	2.807853e-15	7.464270e+01
+	Electronic dipole moment:	28	-2.789046e+01	1.109469e+01	8.756275e-16	3.001616e+01		-7.089050e+01	2.819990e+01	2.225624e-15	7.629349e+01
+	Electronic dipole moment:	29	-2.845315e+01	1.163335e+01	8.714552e-16	3.073950e+01		-7.232071e+01	2.956903e+01	2.215019e-15	7.813202e+01
+	Electronic dipole moment:	30	-2.683424e+01	1.058389e+01	6.087842e-16	2.884606e+01		-6.820585e+01	2.690158e+01	1.547375e-15	7.331939e+01
+	Electronic dipole moment:	31	-2.810370e+01	1.107884e+01	1.198340e-15	3.020859e+01		-7.143250e+01	2.815961e+01	3.045878e-15	7.678258e+01
+	Electronic dipole moment:	32	-2.908613e+01	1.184826e+01	9.353208e-16	3.140676e+01		-7.392959e+01	3.011529e+01	2.377349e-15	7.982803e+01
+	Electronic dipole moment:	33	-2.902352e+01	1.188247e+01	9.133271e-16	3.136172e+01		-7.377044e+01	3.020224e+01	2.321447e-15	7.971357e+01
+	Electronic dipole moment:	34	-2.827819e+01	1.153890e+01	7.800990e-16	3.054181e+01		-7.187601e+01	2.932895e+01	1.982814e-15	7.762955e+01
+	Electronic dipole moment:	35	-2.790813e+01	1.135781e+01	9.947015e-16	3.013077e+01		-7.093539e+01	2.886868e+01	2.528280e-15	7.658480e+01
+	Electronic dipole moment:	36	-2.812009e+01	1.148867e+01	7.373307e-16	3.037646e+01		-7.147415e+01	2.920130e+01	1.874108e-15	7.720926e+01
+	Electronic dipole moment:	37	-2.779720e+01	1.091194e+01	1.188477e-15	2.986227e+01		-7.065346e+01	2.773538e+01	3.020809e-15	7.590233e+01
+	Electronic dipole moment:	38	-2.835319e+01	1.157057e+01	7.887238e-16	3.062322e+01		-7.206663e+01	2.940947e+01	2.004736e-15	7.783647e+01
+	Electronic dipole moment:	39	-2.771152e+01	1.139281e+01	8.053653e-16	2.996205e+01		-7.043566e+01	2.895764e+01	2.047035e-15	7.615594e+01
+	Electronic dipole moment:	40	-2.763205e+01	1.123797e+01	7.135980e-16	2.982988e+01		-7.023367e+01	2.856406e+01	1.813786e-15	7.582001e+01
+	Electronic dipole moment:	41	-2.771581e+01	1.083611e+01	1.152638e-15	2.975882e+01		-7.044658e+01	2.754264e+01	2.929715e-15	7.563939e+01
+	Electronic dipole moment:	42	-2.774869e+01	1.119886e+01	8.818159e-16	2.992330e+01		-7.053015e+01	2.846466e+01	2.241353e-15	7.605747e+01
+	Electronic dipole moment:	43	-2.803971e+01	1.138764e+01	7.587904e-16	3.026390e+01		-7.126986e+01	2.894450e+01	1.928653e-15	7.692319e+01
+	Electronic dipole moment:	44	-2.863702e+01	1.166784e+01	9.174494e-16	3.092276e+01		-7.278805e+01	2.965671e+01	2.331924e-15	7.859784e+01
+	Electronic dipole moment:	45	-2.773321e+01	1.116191e+01	1.133426e-15	2.989514e+01		-7.049081e+01	2.837074e+01	2.880881e-15	7.598588e+01
+	Electronic dipole moment:	46	-2.768527e+01	1.131360e+01	6.740852e-16	2.990772e+01		-7.036895e+01	2.875631e+01	1.713354e-15	7.601786e+01
+	Electronic dipole moment:	47	-2.701441e+01	1.043806e+01	1.018019e-15	2.896086e+01		-6.866379e+01	2.653092e+01	2.587548e-15	7.361118e+01
+	Electronic dipole moment:	48	-2.859774e+01	1.160763e+01	9.034052e-16	3.086370e+01		-7.268822e+01	2.950365e+01	2.296227e-15	7.844770e+01
+	Electronic dipole moment:	49	-2.812734e+01	1.146672e+01	8.683553e-16	3.037488e+01		-7.149259e+01	2.914551e+01	2.207139e-15	7.720525e+01
+	Electronic dipole moment:	50	-2.834175e+01	1.109254e+01	5.766327e-16	3.043516e+01		-7.203755e+01	2.819442e+01	1.465654e-15	7.735847e+01
+	Electronic dipole moment:	51	-2.761245e+01	1.128332e+01	6.974752e-16	2.982885e+01		-7.018386e+01	2.867934e+01	1.772805e-15	7.581740e+01
+	Electronic dipole moment:	52	-2.746199e+01	1.128002e+01	6.888555e-16	2.968837e+01		-6.980142e+01	2.867096e+01	1.750896e-15	7.546034e+01
+	Electronic dipole moment:	53	-2.770056e+01	1.063597e+01	1.023173e-15	2.967229e+01		-7.040781e+01	2.703394e+01	2.600647e-15	7.541945e+01
+	Electronic dipole moment:	54	-2.778887e+01	1.142701e+01	1.224452e-15	3.004659e+01		-7.063228e+01	2.904456e+01	3.112247e-15	7.637084e+01
+	Electronic dipole moment:	55	-2.768990e+01	1.131188e+01	1.241724e-15	2.991135e+01		-7.038072e+01	2.875193e+01	3.156148e-15	7.602709e+01
+	Electronic dipole moment:	56	-2.771465e+01	1.137754e+01	7.059895e-16	2.995914e+01		-7.044364e+01	2.891882e+01	1.794447e-15	7.614856e+01
+	Electronic dipole moment:	57	-2.890984e+01	1.182224e+01	7.918412e-16	3.123370e+01		-7.348149e+01	3.004914e+01	2.012660e-15	7.938816e+01
+	Electronic dipole moment:	58	-2.901134e+01	1.188284e+01	8.671294e-16	3.135060e+01		-7.373949e+01	3.020317e+01	2.204024e-15	7.968528e+01
+	Electronic dipole moment:	59	-2.782784e+01	1.076045e+01	4.743378e-16	2.983582e+01		-7.073134e+01	2.735035e+01	1.205647e-15	7.583511e+01
+	Electronic dipole moment:	60	-2.768032e+01	1.071177e+01	1.033232e-15	2.968067e+01		-7.035637e+01	2.722661e+01	2.626215e-15	7.544075e+01
+	Electronic dipole moment:	61	-2.837244e+01	1.106249e+01	6.068851e-16	3.045282e+01		-7.211556e+01	2.811806e+01	1.542548e-15	7.740335e+01
+	Electronic dipole moment:	62	-2.795766e+01	1.150056e+01	7.475489e-16	3.023067e+01		-7.106129e+01	2.923150e+01	1.900080e-15	7.683871e+01
+	Electronic dipole moment:	63	-2.722485e+01	1.117967e+01	5.971588e-16	2.943089e+01		-6.919868e+01	2.841589e+01	1.517826e-15	7.480588e+01
+	Electronic dipole moment:	64	-2.951092e+01	1.213075e+01	9.004309e-16	3.190689e+01		-7.500929e+01	3.083329e+01	2.288668e-15	8.109923e+01
+	Electronic dipole moment:	65	-2.818370e+01	1.098828e+01	7.126461e-16	3.025001e+01		-7.163584e+01	2.792942e+01	1.811366e-15	7.688788e+01
+	Electronic dipole moment:	66	-2.905616e+01	1.197632e+01	8.753035e-16	3.142758e+01		-7.385342e+01	3.044078e+01	2.224800e-15	7.988096e+01
+	Electronic dipole moment:	67	-2.877971e+01	1.163301e+01	7.111377e-16	3.104189e+01		-7.315074e+01	2.956818e+01	1.807532e-15	7.890062e+01
+	Electronic dipole moment:	68	-2.883150e+01	1.170731e+01	6.687146e-16	3.111778e+01		-7.328237e+01	2.975703e+01	1.699703e-15	7.909353e+01
+	Electronic dipole moment:	69	-2.824195e+01	1.156375e+01	8.173238e-16	3.051767e+01		-7.178390e+01	2.939212e+01	2.077430e-15	7.756819e+01
+	Electronic dipole moment:	70	-2.707717e+01	1.037590e+01	1.038007e-15	2.899711e+01		-6.882332e+01	2.637291e+01	2.638350e-15	7.370332e+01
+	Electronic dipole moment:	71	-2.784859e+01	1.158668e+01	6.820874e-16	3.016281e+01		-7.078408e+01	2.945042e+01	1.733694e-15	7.666624e+01
+	Electronic dipole moment:	72	-2.861565e+01	1.175395e+01	7.940945e-16	3.093560e+01		-7.273375e+01	2.987558e+01	2.018387e-15	7.863046e+01
+	Electronic dipole moment:	73	-2.785580e+01	1.072836e+01	5.047865e-16	2.985035e+01		-7.080239e+01	2.726878e+01	1.283040e-15	7.587203e+01
+	Electronic dipole moment:	74	-2.785091e+01	1.166012e+01	6.800619e-16	3.019323e+01		-7.078995e+01	2.963707e+01	1.728545e-15	7.674356e+01
+	Electronic dipole moment:	75	-2.734768e+01	1.140539e+01	5.578026e-16	2.963070e+01		-6.951088e+01	2.898962e+01	1.417793e-15	7.531375e+01
+	Electronic dipole moment:	76	-2.766449e+01	1.065447e+01	6.117784e-16	2.964526e+01		-7.031613e+01	2.708096e+01	1.554986e-15	7.535076e+01
+	Electronic dipole moment:	77	-2.738062e+01	1.133514e+01	7.298709e-16	2.963417e+01		-6.959462e+01	2.881105e+01	1.855147e-15	7.532256e+01
+	Electronic dipole moment:	78	-2.726835e+01	1.087406e+01	1.025777e-15	2.935657e+01		-6.930926e+01	2.763911e+01	2.607265e-15	7.461698e+01
+	Electronic dipole moment:	79	-2.840836e+01	1.150207e+01	6.415863e-16	3.064854e+01		-7.220688e+01	2.923535e+01	1.630750e-15	7.790083e+01
+	Electronic dipole moment:	80	-2.853611e+01	1.197522e+01	8.312447e-16	3.094698e+01		-7.253157e+01	3.043798e+01	2.112814e-15	7.865939e+01
+	Electronic dipole moment:	81	-2.713412e+01	1.070850e+01	1.034391e-15	2.917075e+01		-6.896806e+01	2.721831e+01	2.629161e-15	7.414466e+01
+	Electronic dipole moment:	82	-2.862300e+01	1.151257e+01	7.086608e-16	3.085151e+01		-7.275243e+01	2.926205e+01	1.801237e-15	7.841673e+01
+	Electronic dipole moment:	83	-2.893795e+01	1.220486e+01	8.833788e-16	3.140642e+01		-7.355294e+01	3.102167e+01	2.245325e-15	7.982718e+01
+	Electronic dipole moment:	84	-2.857175e+01	1.165943e+01	6.749288e-16	3.085916e+01		-7.262217e+01	2.963533e+01	1.715498e-15	7.843617e+01
+	Electronic dipole moment:	85	-2.882444e+01	1.191055e+01	8.385853e-16	3.118829e+01		-7.326443e+01	3.027360e+01	2.131472e-15	7.927274e+01
+	Electronic dipole moment:	86	-2.817508e+01	1.170817e+01	7.655596e-16	3.051092e+01		-7.161393e+01	2.975920e+01	1.945859e-15	7.755105e+01
+	Electronic dipole moment:	87	-2.826392e+01	1.150111e+01	6.890288e-16	3.051433e+01		-7.183973e+01	2.923291e+01	1.751337e-15	7.755971e+01
+	Electronic dipole moment:	88	-2.842027e+01	1.160862e+01	7.956418e-16	3.069971e+01		-7.223715e+01	2.950618e+01	2.022320e-15	7.803089e+01
+	Electronic dipole moment:	89	-2.823358e+01	1.164594e+01	7.547113e-16	3.054117e+01		-7.176263e+01	2.960104e+01	1.918285e-15	7.762793e+01
+	Electronic dipole moment:	90	-2.817149e+01	1.165608e+01	7.569482e-16	3.048765e+01		-7.160479e+01	2.962680e+01	1.923971e-15	7.749189e+01
+	Electronic dipole moment:	91	-2.842128e+01	1.191265e+01	8.373304e-16	3.081689e+01		-7.223971e+01	3.027895e+01	2.128282e-15	7.832873e+01
+	Electronic dipole moment:	92	-2.873168e+01	1.157020e+01	6.553061e-16	3.097384e+01		-7.302865e+01	2.940853e+01	1.665622e-15	7.872766e+01
+	Electronic dipole moment:	93	-2.880400e+01	1.158811e+01	6.605250e-16	3.104762e+01		-7.321249e+01	2.945403e+01	1.678887e-15	7.891520e+01
+	Electronic dipole moment:	94	-2.844592e+01	1.137468e+01	7.715835e-16	3.063582e+01		-7.230232e+01	2.891157e+01	1.961170e-15	7.786851e+01
+	Electronic dipole moment:	95	-2.828211e+01	1.134692e+01	6.600899e-16	3.047344e+01		-7.188597e+01	2.884099e+01	1.677782e-15	7.745577e+01
+	Electronic dipole moment:	96	-2.894026e+01	1.177145e+01	6.280624e-16	3.124269e+01		-7.355881e+01	2.992005e+01	1.596376e-15	7.941101e+01
+	Electronic dipole moment:	97	-2.798524e+01	1.121108e+01	7.544371e-16	3.014733e+01		-7.113139e+01	2.849573e+01	1.917588e-15	7.662690e+01
+	Electronic dipole moment:	98	-2.956239e+01	1.150333e+01	7.124959e-16	3.172162e+01		-7.514011e+01	2.923854e+01	1.810984e-15	8.062834e+01
+	Electronic dipole moment:	99	-2.895532e+01	1.163160e+01	6.483559e-16	3.120424e+01		-7.359709e+01	2.956459e+01	1.647957e-15	7.931329e+01
+	Electronic dipole moment:	100	-2.855205e+01	1.153383e+01	6.396750e-16	3.079365e+01		-7.257209e+01	2.931608e+01	1.625892e-15	7.826967e+01
+	Electronic dipole moment:	101	-2.896009e+01	1.169013e+01	6.973688e-16	3.123053e+01		-7.360921e+01	2.971335e+01	1.772535e-15	7.938009e+01
+	Electronic dipole moment:	102	-2.902461e+01	1.116210e+01	6.109085e-16	3.109695e+01		-7.377321e+01	2.837124e+01	1.552775e-15	7.904058e+01
+	Electronic dipole moment:	103	-2.902095e+01	1.176801e+01	6.906387e-16	3.131616e+01		-7.376391e+01	2.991130e+01	1.755429e-15	7.959774e+01
+	Electronic dipole moment:	104	-2.878783e+01	1.117227e+01	6.651006e-16	3.087975e+01		-7.317138e+01	2.839709e+01	1.690517e-15	7.848850e+01
+	Electronic dipole moment:	105	-2.869379e+01	1.179096e+01	6.769012e-16	3.102194e+01		-7.293236e+01	2.996964e+01	1.720512e-15	7.884991e+01
+	Electronic dipole moment:	106	-2.872314e+01	1.159610e+01	6.651034e-16	3.097561e+01		-7.300696e+01	2.947434e+01	1.690525e-15	7.873216e+01
+	Electronic dipole moment:	107	-2.875536e+01	1.187724e+01	6.535045e-16	3.111173e+01		-7.308886e+01	3.018895e+01	1.661043e-15	7.907815e+01
+	Electronic dipole moment:	108	-2.963037e+01	1.191727e+01	8.016892e-16	3.193713e+01		-7.531290e+01	3.029070e+01	2.037691e-15	8.117610e+01
+	Electronic dipole moment:	109	-2.873490e+01	1.172811e+01	7.029364e-16	3.103616e+01		-7.303684e+01	2.980989e+01	1.786686e-15	7.888605e+01
+	Electronic dipole moment:	110	-2.849196e+01	1.150506e+01	7.530306e-16	3.072716e+01		-7.241935e+01	2.924296e+01	1.914013e-15	7.810066e+01
+	Electronic dipole moment:	111	-2.825016e+01	1.083132e+01	5.628516e-16	3.025540e+01		-7.180477e+01	2.753047e+01	1.430626e-15	7.690157e+01
+	Electronic dipole moment:	112	-2.968251e+01	1.193529e+01	7.262568e-16	3.199223e+01		-7.544544e+01	3.033649e+01	1.845961e-15	8.131616e+01
+	Electronic dipole moment:	113	-2.882013e+01	1.176160e+01	7.037876e-16	3.112772e+01		-7.325347e+01	2.989501e+01	1.788850e-15	7.911879e+01
+	Electronic dipole moment:	114	-2.890358e+01	1.192054e+01	6.761069e-16	3.126525e+01		-7.346558e+01	3.029900e+01	1.718493e-15	7.946836e+01
+	Electronic dipole moment:	115	-2.947207e+01	1.183865e+01	7.599462e-16	3.176093e+01		-7.491054e+01	3.009086e+01	1.931591e-15	8.072824e+01
+	Electronic dipole moment:	116	-2.850315e+01	1.189759e+01	7.524262e-16	3.088660e+01		-7.244780e+01	3.024065e+01	1.912477e-15	7.850593e+01
+	Electronic dipole moment:	117	-2.910642e+01	1.170621e+01	7.329271e-16	3.137226e+01		-7.398115e+01	2.975422e+01	1.862915e-15	7.974035e+01
+	Electronic dipole moment:	118	-2.885363e+01	1.177733e+01	7.347257e-16	3.116469e+01		-7.333864e+01	2.993498e+01	1.867487e-15	7.921275e+01
+	Electronic dipole moment:	119	-2.913555e+01	1.172376e+01	7.452225e-16	3.140584e+01		-7.405520e+01	2.979883e+01	1.894167e-15	7.982570e+01
+	Electronic dipole moment:	120	-2.895975e+01	1.171857e+01	7.421774e-16	3.124087e+01		-7.360835e+01	2.978564e+01	1.886427e-15	7.940638e+01
+	Electronic dipole moment:	121	-2.913433e+01	1.158435e+01	7.386489e-16	3.135293e+01		-7.405210e+01	2.944448e+01	1.877459e-15	7.969122e+01
+	Electronic dipole moment:	122	-2.859219e+01	1.139263e+01	7.141551e-16	3.077832e+01		-7.267411e+01	2.895717e+01	1.815202e-15	7.823071e+01
+	Electronic dipole moment:	123	-3.006085e+01	1.203374e+01	7.529195e-16	3.238001e+01		-7.640707e+01	3.058671e+01	1.913731e-15	8.230180e+01
+	Electronic dipole moment:	124	-3.020918e+01	1.221733e+01	7.528970e-16	3.258616e+01		-7.678409e+01	3.105335e+01	1.913674e-15	8.282576e+01
+	Electronic dipole moment:	125	-2.959101e+01	1.186011e+01	7.517220e-16	3.187931e+01		-7.521287e+01	3.014540e+01	1.910687e-15	8.102913e+01
+	Electronic dipole moment:	126	-2.949670e+01	1.179206e+01	7.168783e-16	3.176646e+01		-7.497316e+01	2.997243e+01	1.822123e-15	8.074231e+01
+	Electronic dipole moment:	127	-2.947361e+01	1.189922e+01	7.088246e-16	3.178499e+01		-7.491447e+01	3.024481e+01	1.801653e-15	8.078939e+01
+	Electronic dipole moment:	128	-2.971617e+01	1.230469e+01	7.488805e-16	3.216296e+01		-7.553098e+01	3.127541e+01	1.903465e-15	8.175010e+01
+	Electronic dipole moment:	129	-2.898419e+01	1.167680e+01	7.189656e-16	3.124789e+01		-7.367047e+01	2.967946e+01	1.827429e-15	7.942423e+01
+	Electronic dipole moment:	130	-2.968817e+01	1.223351e+01	7.564424e-16	3.210991e+01		-7.545981e+01	3.109449e+01	1.922685e-15	8.161525e+01
+	Electronic dipole moment:	131	-2.907902e+01	1.208338e+01	7.129488e-16	3.148964e+01		-7.391152e+01	3.071290e+01	1.812135e-15	8.003871e+01
+	Electronic dipole moment:	132	-2.893036e+01	1.190388e+01	7.107684e-16	3.128367e+01		-7.353365e+01	3.025664e+01	1.806593e-15	7.951517e+01
+	Electronic dipole moment:	133	-2.942726e+01	1.148341e+01	7.813710e-16	3.158848e+01		-7.479664e+01	2.918791e+01	1.986048e-15	8.028992e+01
+	Electronic dipole moment:	134	-2.888477e+01	1.113577e+01	6.764677e-16	3.095699e+01		-7.341779e+01	2.830430e+01	1.719410e-15	7.868484e+01
+	Electronic dipole moment:	135	-2.977534e+01	1.196462e+01	8.880065e-16	3.208929e+01		-7.568137e+01	3.041104e+01	2.257088e-15	8.156286e+01
+	Electronic dipole moment:	136	-3.005296e+01	1.207373e+01	8.186704e-16	3.238758e+01		-7.638703e+01	3.068837e+01	2.080853e-15	8.232104e+01
+	Electronic dipole moment:	137	-2.966464e+01	1.183567e+01	8.513398e-16	3.193859e+01		-7.540000e+01	3.008329e+01	2.163890e-15	8.117982e+01
+	Electronic dipole moment:	138	-2.915069e+01	1.164343e+01	8.221854e-16	3.139000e+01		-7.409367e+01	2.959464e+01	2.089787e-15	7.978543e+01
+	Electronic dipole moment:	139	-3.010381e+01	1.207507e+01	8.217319e-16	3.243526e+01		-7.651626e+01	3.069176e+01	2.088635e-15	8.244223e+01
+	Electronic dipole moment:	140	-3.011587e+01	1.221027e+01	8.221000e-16	3.249701e+01		-7.654691e+01	3.103541e+01	2.089570e-15	8.259919e+01
+	Electronic dipole moment:	141	-2.947579e+01	1.185417e+01	8.281631e-16	3.177016e+01		-7.491999e+01	3.013030e+01	2.104981e-15	8.075172e+01
+	Electronic dipole moment:	142	-2.956293e+01	1.221744e+01	8.223575e-16	3.198801e+01		-7.514150e+01	3.105364e+01	2.090225e-15	8.130543e+01
+	Electronic dipole moment:	143	-2.969349e+01	1.239464e+01	8.220354e-16	3.217655e+01		-7.547333e+01	3.150405e+01	2.089406e-15	8.178464e+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]  |
+	Transition dipole moment:	0 -> 1		-4.386770e-01	-1.112049e+00	-1.503518e-16	1.195446e+00		-1.115006e+00	-2.826547e+00	-3.821563e-16	3.038521e+00
+	Transition dipole moment:	0 -> 2		-1.852267e-01	-7.578830e-02	-2.279645e-16	2.001319e-01		-4.707994e-01	-1.926347e-01	-5.794281e-16	5.086848e-01
+	Transition dipole moment:	0 -> 3		1.987414e-15	-2.730776e-16	1.605015e-02	1.605015e-02		5.051502e-15	-6.940941e-16	4.079541e-02	4.079541e-02
+	Transition dipole moment:	0 -> 4		-1.881300e-15	1.611778e-17	1.447163e-06	1.447163e-06		-4.781788e-15	4.096732e-17	3.678323e-06	3.678323e-06
+	Transition dipole moment:	0 -> 5		1.496160e+00	-4.667675e-01	5.572335e-16	1.567280e+00		3.802860e+00	-1.186405e+00	1.416346e-15	3.983630e+00
+	Transition dipole moment:	0 -> 6		1.227884e-14	-6.456379e-15	5.555483e-03	5.555483e-03		3.120970e-14	-1.641048e-14	1.412063e-02	1.412063e-02
+	Transition dipole moment:	0 -> 7		-2.227089e-01	-5.643076e-01	1.174173e-16	6.066649e-01		-5.660697e-01	-1.434327e+00	2.984450e-16	1.541989e+00
+	Transition dipole moment:	0 -> 8		-1.979649e-15	4.447900e-16	1.386548e-01	1.386548e-01		-5.031767e-15	1.130544e-15	3.524254e-01	3.524254e-01
+	Transition dipole moment:	0 -> 9		6.178157e-15	2.573120e-15	3.423459e-04	3.423459e-04		1.570331e-14	6.540220e-15	8.701567e-04	8.701567e-04
+	Transition dipole moment:	0 -> 10		-5.947844e-15	-6.300989e-16	3.037152e-02	3.037152e-02		-1.511791e-14	-1.601552e-15	7.719673e-02	7.719673e-02
+	Transition dipole moment:	0 -> 11		-3.044264e-15	4.537438e-16	6.082889e-06	6.082889e-06		-7.737748e-15	1.153302e-15	1.546117e-05	1.546117e-05
+	Transition dipole moment:	0 -> 12		-2.871248e-15	1.366883e-15	-2.511414e-04	2.511414e-04		-7.297986e-15	3.474270e-15	-6.383379e-04	6.383379e-04
+	Transition dipole moment:	0 -> 13		1.510725e-15	-2.606531e-17	-1.290371e-01	1.290371e-01		3.839881e-15	-6.625143e-17	-3.279797e-01	3.279797e-01
+	Transition dipole moment:	0 -> 14		1.321895e-15	-1.142025e-15	-6.375483e-05	6.375483e-05		3.359923e-15	-2.902740e-15	-1.620486e-04	1.620486e-04
+	Transition dipole moment:	0 -> 15		-5.831309e-16	-7.258485e-16	1.058143e-06	1.058143e-06		-1.482171e-15	-1.844923e-15	2.689533e-06	2.689533e-06
+	Transition dipole moment:	0 -> 16		-7.734903e-01	4.123964e-01	1.525948e-16	8.765604e-01		-1.966017e+00	1.048207e+00	3.878573e-16	2.227995e+00
+	Transition dipole moment:	0 -> 17		-1.290815e-16	-1.361383e-16	4.756578e-06	4.756578e-06		-3.280926e-16	-3.460291e-16	1.209002e-05	1.209002e-05
+	Transition dipole moment:	0 -> 18		3.928519e-16	-5.471180e-17	2.437301e-02	2.437301e-02		9.985302e-16	-1.390635e-16	6.195003e-02	6.195003e-02
+	Transition dipole moment:	0 -> 19		-3.155249e-16	-8.146587e-16	-5.540721e-05	5.540721e-05		-8.019844e-16	-2.070656e-15	-1.408311e-04	1.408311e-04
+	Transition dipole moment:	0 -> 20		3.760998e-16	1.338312e-15	-2.317503e-01	2.317503e-01		9.559505e-16	3.401650e-15	-5.890506e-01	5.890506e-01
+	Transition dipole moment:	0 -> 21		-8.509765e-16	1.284779e-16	1.647937e-02	1.647937e-02		-2.162967e-15	3.265584e-16	4.188639e-02	4.188639e-02
+	Transition dipole moment:	0 -> 22		-2.583004e-01	-6.552936e-01	-4.684249e-16	7.043641e-01		-6.565342e-01	-1.665591e+00	-1.190617e-15	1.790315e+00
+	Transition dipole moment:	0 -> 23		-7.701599e-15	-5.778240e-15	8.317163e-05	8.317163e-05		-1.957552e-14	-1.468682e-14	2.114012e-04	2.114012e-04
+	Transition dipole moment:	0 -> 24		-7.454401e-01	2.667450e-01	-7.086823e-17	7.917284e-01		-1.894720e+00	6.779983e-01	-1.801291e-16	2.012373e+00
+	Transition dipole moment:	0 -> 25		9.512740e-03	2.421517e-02	1.040569e-15	2.601666e-02		2.417898e-02	6.154883e-02	2.644864e-15	6.612777e-02
+	Transition dipole moment:	0 -> 26		8.743174e-17	1.836542e-15	-2.562510e-03	2.562510e-03		2.222293e-16	4.668026e-15	-6.513251e-03	6.513251e-03
+	Transition dipole moment:	0 -> 27		-1.923870e-15	1.056407e-15	4.996844e-06	4.996844e-06		-4.889992e-15	2.685118e-15	1.270071e-05	1.270071e-05
+	Transition dipole moment:	0 -> 28		-8.381883e-16	-1.792098e-15	1.059942e-02	1.059942e-02		-2.130463e-15	-4.555060e-15	2.694104e-02	2.694104e-02
+	Transition dipole moment:	0 -> 29		-3.163606e-01	-8.011500e-01	1.135684e-12	8.613509e-01		-8.041087e-01	-2.036321e+00	2.886622e-12	2.189336e+00
+	Transition dipole moment:	0 -> 30		-1.446603e-12	-3.669295e-12	-2.479675e-01	2.479675e-01		-3.676898e-12	-9.326421e-12	-6.302706e-01	6.302706e-01
+	Transition dipole moment:	0 -> 31		1.000459e-15	6.226058e-17	3.018368e-02	3.018368e-02		2.542914e-15	1.582506e-16	7.671928e-02	7.671928e-02
+	Transition dipole moment:	0 -> 32		-1.105795e+00	5.329887e-01	4.425444e-17	1.227542e+00		-2.810651e+00	1.354722e+00	1.124836e-16	3.120101e+00
+	Transition dipole moment:	0 -> 33		-2.486290e-01	9.679240e-02	-2.858659e-16	2.668055e-01		-6.319521e-01	2.460218e-01	-7.265987e-16	6.781520e-01
+	Transition dipole moment:	0 -> 34		-9.974967e-02	-2.543457e-01	6.388696e-17	2.732064e-01		-2.535384e-01	-6.464824e-01	1.623845e-16	6.944215e-01
+	Transition dipole moment:	0 -> 35		-1.018880e-15	7.081999e-16	2.717831e-07	2.717831e-07		-2.589736e-15	1.800065e-15	6.908039e-07	6.908039e-07
+	Transition dipole moment:	0 -> 36		-8.816189e-02	-2.234128e-01	-1.059712e-16	2.401787e-01		-2.240852e-01	-5.678588e-01	-2.693520e-16	6.104735e-01
+	Transition dipole moment:	0 -> 37		3.419694e-15	2.885824e-15	-1.275167e-05	1.275167e-05		8.691997e-15	7.335036e-15	-3.241152e-05	3.241152e-05
+	Transition dipole moment:	0 -> 38		-4.416253e-01	-1.119821e+00	7.033477e-17	1.203757e+00		-1.122500e+00	-2.846302e+00	1.787732e-16	3.059647e+00
+	Transition dipole moment:	0 -> 39		-6.514194e-01	1.836150e-01	2.961910e-16	6.768025e-01		-1.655743e+00	4.667029e-01	7.528425e-16	1.720261e+00
+	Transition dipole moment:	0 -> 40		3.872366e-01	-1.663075e-01	-1.662339e-16	4.214384e-01		9.842575e-01	-4.227115e-01	-4.225246e-16	1.071190e+00
+	Transition dipole moment:	0 -> 41		3.702091e-14	-1.771245e-14	-1.439321e-06	1.439321e-06		9.409779e-14	-4.502056e-14	-3.658390e-06	3.658390e-06
+	Transition dipole moment:	0 -> 42		1.018581e-15	6.860786e-17	-2.114817e-02	2.114817e-02		2.588975e-15	1.743838e-16	-5.375329e-02	5.375329e-02
+	Transition dipole moment:	0 -> 43		6.655158e-01	2.240613e-02	-5.409445e-16	6.658929e-01		1.691573e+00	5.695072e-02	-1.374944e-15	1.692531e+00
+	Transition dipole moment:	0 -> 44		2.206523e-01	5.635798e-01	-2.227422e-16	6.052352e-01		5.608423e-01	1.432477e+00	-5.661544e-16	1.538355e+00
+	Transition dipole moment:	0 -> 45		-1.119668e-16	6.175508e-18	-4.109500e-06	4.109500e-06		-2.845914e-16	1.569658e-17	-1.044531e-05	1.044531e-05
+	Transition dipole moment:	0 -> 46		-1.573680e-01	2.890953e-01	2.532028e-15	3.291516e-01		-3.999897e-01	7.348072e-01	6.435773e-15	8.366202e-01
+	Transition dipole moment:	0 -> 47		6.394244e-15	2.264320e-14	3.074035e-02	3.074035e-02		1.625255e-14	5.755330e-14	7.813419e-02	7.813419e-02
+	Transition dipole moment:	0 -> 48		3.084488e-01	7.896877e-01	-3.371867e-16	8.477897e-01		7.839989e-01	2.007186e+00	-8.570432e-16	2.154867e+00
+	Transition dipole moment:	0 -> 49		-1.053488e-01	5.674018e-02	2.337425e-15	1.196571e-01		-2.677699e-01	1.442192e-01	5.941144e-15	3.041380e-01
+	Transition dipole moment:	0 -> 50		-3.228338e-15	2.645848e-15	-3.650571e-01	3.650571e-01		-8.205619e-15	6.725076e-15	-9.278827e-01	9.278827e-01
+	Transition dipole moment:	0 -> 51		-6.135879e-01	2.519187e-01	9.582575e-16	6.632896e-01		-1.559585e+00	6.403136e-01	2.435648e-15	1.685914e+00
+	Transition dipole moment:	0 -> 52		-1.044652e-01	-2.653284e-01	1.181979e-15	2.851529e-01		-2.655240e-01	-6.743977e-01	3.004291e-15	7.247864e-01
+	Transition dipole moment:	0 -> 53		-4.918656e-16	-3.436965e-15	-7.094696e-03	7.094696e-03		-1.250198e-15	-8.735896e-15	-1.803292e-02	1.803292e-02
+	Transition dipole moment:	0 -> 54		-3.585210e-15	-7.978537e-15	5.454656e-02	5.454656e-02		-9.112696e-15	-2.027942e-14	1.386436e-01	1.386436e-01
+	Transition dipole moment:	0 -> 55		1.775277e-14	4.476772e-14	-7.950039e-05	7.950039e-05		4.512305e-14	1.137882e-13	-2.020699e-04	2.020699e-04
+	Transition dipole moment:	0 -> 56		-3.511158e-01	-8.902336e-01	-3.308946e-16	9.569735e-01		-8.924476e-01	-2.262749e+00	-8.410502e-16	2.432384e+00
+	Transition dipole moment:	0 -> 57		-1.282090e-02	-3.182624e-02	9.471103e-16	3.431159e-02		-3.258749e-02	-8.089425e-02	2.407315e-15	8.721137e-02
+	Transition dipole moment:	0 -> 58		-4.622287e-01	4.031670e-01	-9.576098e-17	6.133507e-01		-1.174868e+00	1.024749e+00	-2.434002e-16	1.558982e+00
+	Transition dipole moment:	0 -> 59		5.727177e-16	-1.208433e-15	1.444923e-05	1.444923e-05		1.455704e-15	-3.071531e-15	3.672629e-05	3.672629e-05
+	Transition dipole moment:	0 -> 60		1.703637e-15	2.065431e-17	-1.984567e-06	1.984567e-06		4.330214e-15	5.249802e-17	-5.044268e-06	5.044268e-06
+	Transition dipole moment:	0 -> 61		1.241811e-15	8.627855e-16	-3.618168e-05	3.618168e-05		3.156370e-15	2.192983e-15	-9.196469e-05	9.196469e-05
+	Transition dipole moment:	0 -> 62		-3.135648e-02	-7.974996e-02	1.940074e-15	8.569297e-02		-7.970023e-02	-2.027042e-01	4.931177e-15	2.178098e-01
+	Transition dipole moment:	0 -> 63		-4.688411e-03	-1.236061e-02	-8.301145e-16	1.321990e-02		-1.191675e-02	-3.141753e-02	-2.109941e-15	3.360164e-02
+	Transition dipole moment:	0 -> 64		1.934888e-01	9.945598e-02	7.848078e-17	2.175532e-01		4.917996e-01	2.527919e-01	1.994783e-16	5.529653e-01
+	Transition dipole moment:	0 -> 65		1.539667e-15	-1.047174e-15	5.147002e-01	5.147002e-01		3.913444e-15	-2.661652e-15	1.308238e+00	1.308238e+00
+	Transition dipole moment:	0 -> 66		-9.689018e-03	-2.397253e-02	-5.555487e-14	2.585651e-02		-2.462703e-02	-6.093211e-02	-1.412064e-13	6.572072e-02
+	Transition dipole moment:	0 -> 67		-6.241032e-02	-1.586341e-01	-7.948468e-15	1.704694e-01		-1.586312e-01	-4.032078e-01	-2.020299e-14	4.332902e-01
+	Transition dipole moment:	0 -> 68		7.575781e-02	-1.563355e-01	4.297601e-15	1.737240e-01		1.925572e-01	-3.973653e-01	1.092341e-14	4.415625e-01
+	Transition dipole moment:	0 -> 69		2.588767e-01	6.561142e-01	-8.275929e-16	7.053389e-01		6.579990e-01	1.667676e+00	-2.103532e-15	1.792793e+00
+	Transition dipole moment:	0 -> 70		-1.014251e-12	-2.586543e-12	4.408657e-06	4.408657e-06		-2.577970e-12	-6.574338e-12	1.120569e-05	1.120569e-05
+	Transition dipole moment:	0 -> 71		5.225153e-01	-2.156499e-01	1.042862e-15	5.652673e-01		1.328102e+00	-5.481275e-01	2.650691e-15	1.436766e+00
+	Transition dipole moment:	0 -> 72		2.085150e-01	-9.556022e-02	1.118784e-14	2.293693e-01		5.299923e-01	-2.428899e-01	2.843666e-14	5.829986e-01
+	Transition dipole moment:	0 -> 73		-1.378658e-14	6.594142e-15	8.767686e-01	8.767686e-01		-3.504201e-14	1.676064e-14	2.228524e+00	2.228524e+00
+	Transition dipole moment:	0 -> 74		-7.759745e-01	5.310933e-01	-6.611499e-15	9.403172e-01		-1.972331e+00	1.349905e+00	-1.680476e-14	2.390049e+00
+	Transition dipole moment:	0 -> 75		1.203393e-01	3.040563e-01	-1.203626e-15	3.270043e-01		3.058721e-01	7.728342e-01	-3.059312e-15	8.311621e-01
+	Transition dipole moment:	0 -> 76		-3.464463e-17	8.645536e-15	7.667006e-05	7.667006e-05		-8.805790e-17	2.197476e-14	1.948759e-04	1.948759e-04
+	Transition dipole moment:	0 -> 77		-2.921417e-01	-1.375932e-01	1.088713e-15	3.229220e-01		-7.425502e-01	-3.497271e-01	2.767234e-15	8.207861e-01
+	Transition dipole moment:	0 -> 78		-7.349701e-17	1.022776e-15	-2.283163e-02	2.283163e-02		-1.868108e-16	2.599638e-15	-5.803222e-02	5.803222e-02
+	Transition dipole moment:	0 -> 79		3.148330e-01	7.988935e-01	3.042942e-16	8.586912e-01		8.002259e-01	2.030585e+00	7.734388e-16	2.182576e+00
+	Transition dipole moment:	0 -> 80		2.481384e-01	-2.043444e-01	8.983606e-16	3.214487e-01		6.307049e-01	-5.193918e-01	2.283405e-15	8.170413e-01
+	Transition dipole moment:	0 -> 81		1.173390e-14	3.065455e-14	2.401357e-06	2.401357e-06		2.982461e-14	7.791612e-14	6.103642e-06	6.103642e-06
+	Transition dipole moment:	0 -> 82		-3.177478e-01	1.777598e-01	4.040392e-17	3.640909e-01		-8.076344e-01	4.518205e-01	1.026965e-16	9.254270e-01
+	Transition dipole moment:	0 -> 83		-1.858875e-01	-4.680308e-01	-2.433206e-18	5.035940e-01		-4.724789e-01	-1.189616e+00	-6.184595e-18	1.280009e+00
+	Transition dipole moment:	0 -> 84		-1.563945e-01	-3.976642e-01	3.121686e-16	4.273126e-01		-3.975152e-01	-1.010762e+00	7.934536e-16	1.086120e+00
+	Transition dipole moment:	0 -> 85		-6.236924e-01	4.154405e-01	-2.644701e-15	7.493884e-01		-1.585268e+00	1.055945e+00	-6.722161e-15	1.904756e+00
+	Transition dipole moment:	0 -> 86		-9.637343e-02	-2.437657e-01	1.882556e-16	2.621251e-01		-2.449569e-01	-6.195908e-01	4.784982e-16	6.662557e-01
+	Transition dipole moment:	0 -> 87		6.724508e-01	-8.015478e-02	2.397586e-15	6.772111e-01		1.709200e+00	-2.037332e-01	6.094058e-15	1.721299e+00
+	Transition dipole moment:	0 -> 88		2.820018e-01	7.139788e-01	-8.449759e-16	7.676527e-01		7.167772e-01	1.814753e+00	-2.147715e-15	1.951179e+00
+	Transition dipole moment:	0 -> 89		-2.741051e-01	1.137790e-01	-6.816210e-16	2.967815e-01		-6.967057e-01	2.891974e-01	-1.732508e-15	7.543434e-01
+	Transition dipole moment:	0 -> 90		3.404427e-01	-1.694894e-01	7.769091e-16	3.802997e-01		8.653192e-01	-4.307991e-01	1.974706e-15	9.666257e-01
+	Transition dipole moment:	0 -> 91		3.238642e-02	8.218167e-02	-1.892469e-16	8.833293e-02		8.231808e-02	2.088850e-01	-4.810179e-16	2.245200e-01
+	Transition dipole moment:	0 -> 92		-1.040890e+00	4.499398e-01	2.481298e-15	1.133974e+00		-2.645678e+00	1.143633e+00	6.306831e-15	2.882275e+00
+	Transition dipole moment:	0 -> 93		-2.749991e-01	1.029145e-01	-1.424458e-15	2.936254e-01		-6.989782e-01	2.615826e-01	-3.620612e-15	7.463216e-01
+	Transition dipole moment:	0 -> 94		3.958056e-01	1.004924e+00	5.580521e-16	1.080062e+00		1.006038e+00	2.554263e+00	1.418427e-15	2.745246e+00
+	Transition dipole moment:	0 -> 95		-2.392899e-01	-6.067511e-01	-8.636103e-16	6.522320e-01		-6.082143e-01	-1.542208e+00	-2.195079e-15	1.657809e+00
+	Transition dipole moment:	0 -> 96		-6.584562e-02	-1.671479e-01	1.248774e-15	1.796499e-01		-1.673629e-01	-4.248477e-01	3.174066e-15	4.566245e-01
+	Transition dipole moment:	0 -> 97		1.518453e-01	1.436443e-02	1.145841e-14	1.525232e-01		3.859524e-01	3.651075e-02	2.912438e-14	3.876755e-01
+	Transition dipole moment:	0 -> 98		2.099402e-15	1.820672e-15	-7.258488e-01	7.258488e-01		5.336149e-15	4.627687e-15	-1.844924e+00	1.844924e+00
+	Transition dipole moment:	0 -> 99		-2.569394e-01	-6.514717e-01	-5.942735e-16	7.003094e-01		-6.530749e-01	-1.655876e+00	-1.510493e-15	1.780009e+00
+	Transition dipole moment:	0 -> 100		-2.044250e-01	-5.184619e-01	2.043389e-16	5.573082e-01		-5.195967e-01	-1.317799e+00	5.193779e-16	1.416536e+00
+	Transition dipole moment:	0 -> 101		-4.481440e-02	7.985592e-02	-5.517910e-16	9.157128e-02		-1.139069e-01	2.029736e-01	-1.402513e-15	2.327510e-01
+	Transition dipole moment:	0 -> 102		-2.567462e-14	1.530836e-14	-1.005907e-05	1.005907e-05		-6.525840e-14	3.890997e-14	-2.556760e-05	2.556760e-05
+	Transition dipole moment:	0 -> 103		7.311551e-01	-2.709405e-01	2.168310e-16	7.797413e-01		1.858411e+00	-6.886623e-01	5.511296e-16	1.981905e+00
+	Transition dipole moment:	0 -> 104		2.204420e-14	-6.687739e-15	-3.408660e-05	3.408660e-05		5.603078e-14	-1.699854e-14	-8.663950e-05	8.663950e-05
+	Transition dipole moment:	0 -> 105		-6.342890e-03	-1.691065e-02	1.693064e-16	1.806107e-02		-1.612202e-02	-4.298259e-02	4.303340e-16	4.590668e-02
+	Transition dipole moment:	0 -> 106		-4.482599e-01	1.403139e-01	-1.193252e-15	4.697073e-01		-1.139363e+00	3.566424e-01	-3.032946e-15	1.193877e+00
+	Transition dipole moment:	0 -> 107		7.163249e-01	-2.410892e-01	-1.029385e-16	7.558078e-01		1.820717e+00	-6.127877e-01	-2.616435e-16	1.921072e+00
+	Transition dipole moment:	0 -> 108		-2.271155e-01	-5.705966e-01	-1.134349e-16	6.141351e-01		-5.772701e-01	-1.450312e+00	-2.883229e-16	1.560976e+00
+	Transition dipole moment:	0 -> 109		1.620635e-01	4.112029e-01	7.545872e-16	4.419869e-01		4.119245e-01	1.045174e+00	1.917970e-15	1.123419e+00
+	Transition dipole moment:	0 -> 110		-1.850015e-02	-4.676722e-02	-1.746150e-16	5.029342e-02		-4.702269e-02	-1.188704e-01	-4.438271e-16	1.278332e-01
+	Transition dipole moment:	0 -> 111		-9.053194e-16	4.569249e-15	-3.081961e-02	3.081961e-02		-2.301093e-15	1.161388e-14	-7.833565e-02	7.833565e-02
+	Transition dipole moment:	0 -> 112		1.034573e-01	1.193510e-02	1.293739e-15	1.041435e-01		2.629624e-01	3.033599e-02	3.288358e-15	2.647064e-01
+	Transition dipole moment:	0 -> 113		-4.830126e-01	2.229291e-01	-6.152841e-16	5.319761e-01		-1.227696e+00	5.666293e-01	-1.563896e-15	1.352149e+00
+	Transition dipole moment:	0 -> 114		2.951149e-01	7.490038e-01	2.252487e-16	8.050462e-01		7.501073e-01	1.903778e+00	5.725252e-16	2.046224e+00
+	Transition dipole moment:	0 -> 115		2.086610e-01	5.288812e-01	5.883687e-16	5.685549e-01		5.303634e-01	1.344282e+00	1.495484e-15	1.445123e+00
+	Transition dipole moment:	0 -> 116		1.469572e-01	-3.986028e-02	-3.533078e-16	1.522671e-01		3.735280e-01	-1.013147e-01	-8.980190e-16	3.870243e-01
+	Transition dipole moment:	0 -> 117		6.212814e-01	-2.650140e-01	-9.447437e-16	6.754428e-01		1.579140e+00	-6.735987e-01	-2.401299e-15	1.716805e+00
+	Transition dipole moment:	0 -> 118		-6.513296e-02	-1.650834e-01	1.602950e-16	1.774679e-01		-1.655515e-01	-4.196004e-01	4.074293e-16	4.510784e-01
+	Transition dipole moment:	0 -> 119		2.733798e-01	-1.469744e-01	5.929333e-16	3.103836e-01		6.948623e-01	-3.735716e-01	1.507086e-15	7.889166e-01
+	Transition dipole moment:	0 -> 120		2.195833e-01	5.565921e-01	-1.681443e-16	5.983407e-01		5.581253e-01	1.414716e+00	-4.273802e-16	1.520831e+00
+	Transition dipole moment:	0 -> 121		3.794464e-01	-1.061178e-01	-1.916783e-16	3.940058e-01		9.644568e-01	-2.697247e-01	-4.871976e-16	1.001463e+00
+	Transition dipole moment:	0 -> 122		1.677277e-01	4.251637e-01	4.029729e-16	4.570523e-01		4.263214e-01	1.080659e+00	1.024255e-15	1.161711e+00
+	Transition dipole moment:	0 -> 123		-7.103778e-02	6.415579e-02	-9.420884e-17	9.572007e-02		-1.805601e-01	1.630678e-01	-2.394550e-16	2.432962e-01
+	Transition dipole moment:	0 -> 124		1.560174e-01	3.955615e-01	-4.878442e-17	4.252179e-01		3.965567e-01	1.005417e+00	-1.239976e-16	1.080796e+00
+	Transition dipole moment:	0 -> 125		8.389792e-02	2.125805e-01	1.109497e-16	2.285373e-01		2.132473e-01	5.403258e-01	2.820060e-16	5.808841e-01
+	Transition dipole moment:	0 -> 126		-3.501470e-02	-8.872133e-02	-6.568352e-17	9.538083e-02		-8.899851e-02	-2.255072e-01	-1.669509e-16	2.424339e-01
+	Transition dipole moment:	0 -> 127		-9.781263e-02	1.877168e-01	2.690575e-16	2.116717e-01		-2.486150e-01	4.771285e-01	6.838761e-16	5.380158e-01
+	Transition dipole moment:	0 -> 128		2.700992e-01	3.125617e-02	1.344741e-16	2.719017e-01		6.865238e-01	7.944529e-02	3.417991e-16	6.911053e-01
+	Transition dipole moment:	0 -> 129		4.738533e-04	2.521737e-01	2.010482e-16	2.521741e-01		1.204415e-03	6.409617e-01	5.110135e-16	6.409628e-01
+	Transition dipole moment:	0 -> 130		-8.930521e-02	-2.262861e-01	-2.100531e-17	2.432711e-01		-2.269912e-01	-5.751619e-01	-5.339019e-17	6.183335e-01
+	Transition dipole moment:	0 -> 131		1.630081e-02	4.108223e-02	4.159360e-16	4.419803e-02		4.143252e-02	1.044206e-01	1.057204e-15	1.123402e-01
+	Transition dipole moment:	0 -> 132		3.658210e-01	3.418390e-02	3.001424e-15	3.674147e-01		9.298245e-01	8.688681e-02	7.628861e-15	9.338752e-01
+	Transition dipole moment:	0 -> 133		-1.037924e-14	-3.059973e-15	9.891778e-02	9.891778e-02		-2.638141e-14	-7.777677e-15	2.514240e-01	2.514240e-01
+	Transition dipole moment:	0 -> 134		-1.132689e-15	8.980313e-16	-4.770241e-06	4.770241e-06		-2.879010e-15	2.282568e-15	-1.212474e-05	1.212474e-05
+	Transition dipole moment:	0 -> 135		1.694251e-02	4.299549e-02	2.515513e-16	4.621321e-02		4.306358e-02	1.092836e-01	6.393798e-16	1.174623e-01
+	Transition dipole moment:	0 -> 136		-2.785470e-02	2.257238e-02	-9.454949e-17	3.585243e-02		-7.079959e-02	5.737328e-02	-2.403209e-16	9.112780e-02
+	Transition dipole moment:	0 -> 137		1.609875e-01	4.082109e-01	1.795647e-17	4.388087e-01		4.091894e-01	1.037569e+00	4.564081e-17	1.115341e+00
+	Transition dipole moment:	0 -> 138		5.127670e-01	-1.980015e-01	4.313196e-16	5.496677e-01		1.303324e+00	-5.032696e-01	1.096305e-15	1.397116e+00
+	Transition dipole moment:	0 -> 139		7.457635e-02	-4.087795e-02	1.772141e-16	8.504492e-02		1.895542e-01	-1.039014e-01	4.504335e-16	2.161627e-01
+	Transition dipole moment:	0 -> 140		-9.280551e-02	-2.352338e-01	-1.039588e-16	2.528791e-01		-2.358881e-01	-5.979049e-01	-2.642370e-16	6.427546e-01
+	Transition dipole moment:	0 -> 141		-2.226567e-03	-5.690421e-03	-1.002487e-16	6.110523e-03		-5.659370e-03	-1.446361e-02	-2.548067e-16	1.553140e-02
+	Transition dipole moment:	0 -> 142		-1.249518e-02	-3.122376e-02	2.288341e-16	3.363113e-02		-3.175959e-02	-7.936290e-02	5.816385e-16	8.548182e-02
+	Transition dipole moment:	0 -> 143		-2.320384e-02	1.366870e-02	-3.471115e-17	2.693050e-02		-5.897829e-02	3.474239e-02	-8.822695e-17	6.845051e-02
+
+
+	Elapsed time(omp) for the CIS = 0.466261[s].
+**********  DONE: ZINDO/S-CIS  **********
+
+
+	Summary for memory usage:
+		Max Heap: 0.996108[MB].
+		Current Heap(Leaked): 0.000000[MB].
+
+
+     >>>>>  The MolDS finished normally!  <<<<<
+     >>>>>  CPU time: 0.52[s].  <<<<<
+     >>>>>  Elapsed time: 1[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.514127[s].  <<<<<
+     >>>>>  See you.  <<<<<
+
+

--- /dev/null
+++ b/test/c4h4s_zindos_directCIS_singlet.in
@@ -0,0 +1,33 @@
+THEORY
+   zindo/s
+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
+SCF_END
+
+CIS
+   davidson no
+   active_occ 100
+   active_vir 100
+CIS_END
+
+// thiophene
+GEOMETRY
+ C  -0.73431238    0.58077436    0.00000000
+ C   0.64291362    0.58077436    0.00000000
+ C   1.16828862    1.91304436    0.00000000
+ C   0.16182862    2.85309736    0.00000000
+ S  -1.34880738    2.13594036    0.00000000
+ H  -1.36898738   -0.30317864    0.00000000
+ H   1.27456362   -0.30936764    0.00000000
+ H   2.23749762    2.13246836    0.00000000
+ H   0.30123662    3.93233336    0.00000000
+GEOMETRY_END 
+

--- a/test/ch4_zindos_davidsonCIS_singlet.dat
+++ b/test/ch4_zindos_davidsonCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39  <<<<<
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:12  <<<<<
 
 
 **********  START: Parse input  **********
@@ -106,13 +106,13 @@ h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1
 	Mulliken charge(SCF):	0	3	H	1.000000e+00	2.583597e-02
 	Mulliken charge(SCF):	0	4	H	1.000000e+00	2.214567e-02
 
-	Elapsed time(omp) for the SCF = 0.020299[s].
+	Elapsed time(omp) for the SCF = 0.025306[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.001602[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.000821[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -135,10 +135,10 @@ h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1
 	  4-th excited: norm of the residual = 4.105571e-02
 
 	Davidson iter=3
-	  1-th excited: norm of the residual = 1.945677e-16
-	  2-th excited: norm of the residual = 2.872783e-16
-	  3-th excited: norm of the residual = 3.443520e-16
-	  4-th excited: norm of the residual = 1.251500e-15
+	  1-th excited: norm of the residual = 2.830027e-16
+	  2-th excited: norm of the residual = 2.429848e-16
+	  3-th excited: norm of the residual = 3.723431e-16
+	  4-th excited: norm of the residual = 4.122073e-16
 
 
 
@@ -175,19 +175,19 @@ h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1
 	Transition dipole moment:	0 -> 4		1.003970e-02	1.724657e-02	4.710944e-02	5.116189e-02		2.551838e-02	4.383642e-02	1.197403e-01	1.300406e-01
 
 
-	Elapsed time(omp) for the CIS = 0.008720[s].
+	Elapsed time(omp) for the CIS = 0.004599[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.025440[MB].
+		Max Heap: 0.032660[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.03[s].  <<<<<
+     >>>>>  CPU time: 0.04[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.0331411[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.0362041[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/ch4_zindos_directCIS_singlet.dat
+++ b/test/ch4_zindos_directCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39  <<<<<
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:44  <<<<<
 
 
 **********  START: Parse input  **********
@@ -103,13 +103,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	3	H	1.000000e+00	2.583597e-02
 	Mulliken charge(SCF):	0	4	H	1.000000e+00	2.214567e-02
 
-	Elapsed time(omp) for the SCF = 0.034509[s].
+	Elapsed time(omp) for the SCF = 0.023628[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.001800[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.000922[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -192,19 +192,19 @@ geometry_end |
 	Transition dipole moment:	0 -> 16		-3.520592e-02	7.388933e-02	-9.573569e-02	1.259540e-01		-8.948453e-02	1.878080e-01	-2.433359e-01	3.201432e-01
 
 
-	Elapsed time(omp) for the CIS = 0.010269[s].
+	Elapsed time(omp) for the CIS = 0.004977[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.033984[MB].
+		Max Heap: 0.040100[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.03[s].  <<<<<
+     >>>>>  CPU time: 0.04[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.04863[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.034868[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/h2o_zindos_directCIS_singlet.dat
+++ b/test/h2o_zindos_directCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39  <<<<<
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:6  <<<<<
 
 
 **********  START: Parse input  **********
@@ -95,13 +95,13 @@ o | 0.869272 | 0.760000 | 0.020109 | h | 1.829272 | 0.767931 | 0.025109 | h | 0.
 	Mulliken charge(SCF):	0	1	H	1.000000e+00	2.567713e-01
 	Mulliken charge(SCF):	0	2	H	1.000000e+00	2.567165e-01
 
-	Elapsed time(omp) for the SCF = 0.019819[s].
+	Elapsed time(omp) for the SCF = 0.020332[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.000354[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.000411[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -152,19 +152,19 @@ o | 0.869272 | 0.760000 | 0.020109 | h | 1.829272 | 0.767931 | 0.025109 | h | 0.
 	Transition dipole moment:	0 -> 8		-4.878901e-01	3.146245e-01	-3.700473e-03	5.805506e-01		-1.240093e+00	7.996959e-01	-9.405666e-03	1.475613e+00
 
 
-	Elapsed time(omp) for the CIS = 0.004831[s].
+	Elapsed time(omp) for the CIS = 0.002594[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.012352[MB].
+		Max Heap: 0.019012[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.01[s].  <<<<<
+     >>>>>  CPU time: 0.03[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.0289741[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.0287461[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/h2s_zindos_davidsonCIS_singlet.dat
+++ b/test/h2s_zindos_davidsonCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39  <<<<<
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:19  <<<<<
 
 
 **********  START: Parse input  **********
@@ -57,13 +57,13 @@ h | 0.750701 | 0.471698 | 0.000000 | h | -0.996586 | 1.706558 | -0.200000 | geom
 **********  START: ZINDO/S-SCF  **********
 			|  RMS density  | DIIS error | DIIS on/off | damping on/off |
 	SCF iter 0	6.666667e-01	0.000000e+00			
-	SCF iter 1	3.544348e-01	0.000000e+00			
-	SCF iter 2	1.055066e-02	8.286331e-01			
-	SCF iter 3	2.582109e-03	2.915124e-02			
-	SCF iter 4	8.904666e-04	5.079272e-03			
-	SCF iter 5	3.406388e-04	1.912847e-03			
-	SCF iter 6	2.351682e-06	6.671448e-04	on		
-	SCF iter 7	2.717600e-07	5.485022e-06	on		
+	SCF iter 1	3.887734e-01	0.000000e+00			
+	SCF iter 2	3.202016e-02	9.382417e-01			
+	SCF iter 3	3.956993e-03	1.033860e-01			
+	SCF iter 4	6.297124e-04	1.118380e-02			
+	SCF iter 5	2.379364e-04	1.417496e-03			
+	SCF iter 6	4.384305e-06	4.129754e-04	on		
+	SCF iter 7	4.681450e-07	1.040225e-05	on		
 
 
 
@@ -71,73 +71,73 @@ h | 0.750701 | 0.471698 | 0.000000 | h | -0.996586 | 1.706558 | -0.200000 | geom
 
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-9.187313e-01	-2.500015e+01
-	Energy of MO:	1	occ	-5.977392e-01	-1.626544e+01
-	Energy of MO:	2	occ	-4.897074e-01	-1.332572e+01
-	Energy of MO:	3	occ	-4.101379e-01	-1.116051e+01
-	Energy of MO:	4	unocc	7.255326e-02	1.974291e+00
-	Energy of MO:	5	unocc	1.038492e-01	2.825902e+00
+	Energy of MO:	0	occ	-9.222316e-01	-2.509540e+01
+	Energy of MO:	1	occ	-5.958873e-01	-1.621505e+01
+	Energy of MO:	2	occ	-4.857460e-01	-1.321793e+01
+	Energy of MO:	3	occ	-4.086738e-01	-1.112067e+01
+	Energy of MO:	4	unocc	9.853610e-02	2.681325e+00
+	Energy of MO:	5	unocc	1.278857e-01	3.479974e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-7.751809e+00	-2.109391e+02
+	Electronic energy(SCF):	-8.467492e+00	-2.304140e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
 	Core repulsion energy:	4.873186e+00	1.326072e+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):	-7.306095e-01	-8.681706e-01	5.892166e-01	1.278549e+00		-1.857024e+00	-2.206670e+00	1.497639e+00	3.249747e+00
+	Total Dipole moment(SCF):	-7.734076e-01	-9.346385e-01	6.313211e-01	1.367580e+00		-1.965806e+00	-2.375615e+00	1.604658e+00	3.476042e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.989774e+00	-2.649847e+00	1.743470e+00	3.744407e+00		-5.057503e+00	-6.735241e+00	4.431460e+00	9.517334e+00
+	Electronic Dipole moment(SCF):	-2.032573e+00	-2.716315e+00	1.785575e+00	3.833797e+00		-5.166285e+00	-6.904186e+00	4.538479e+00	9.744541e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
 	Core Dipole moment:		1.259165e+00	1.781677e+00	-1.154253e+00	2.468232e+00		3.200479e+00	4.528571e+00	-2.933820e+00	6.273621e+00
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge(SCF):	0	0	S	6.000000e+00	-2.872872e-01
-	Mulliken charge(SCF):	0	1	H	1.000000e+00	1.436079e-01
-	Mulliken charge(SCF):	0	2	H	1.000000e+00	1.436793e-01
+	Mulliken charge(SCF):	0	0	S	6.000000e+00	-2.191015e-01
+	Mulliken charge(SCF):	0	1	H	1.000000e+00	1.102056e-01
+	Mulliken charge(SCF):	0	2	H	1.000000e+00	1.088959e-01
 
-	Elapsed time(omp) for the SCF = 0.017149[s].
+	Elapsed time(omp) for the SCF = 0.023222[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.000387[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.000425[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
 	Davidson iter=0
-	  1-th excited: norm of the residual = 7.218887e-17
-	  2-th excited: norm of the residual = 9.184198e-17
-	  3-th excited: norm of the residual = 5.753848e-02
+	  1-th excited: norm of the residual = 4.583679e-17
+	  2-th excited: norm of the residual = 5.832975e-17
+	  3-th excited: norm of the residual = 7.153482e-02
 
 	Davidson iter=1
-	  1-th excited: norm of the residual = 6.349629e-17
-	  2-th excited: norm of the residual = 6.084591e-17
-	  3-th excited: norm of the residual = 1.178886e-03
+	  1-th excited: norm of the residual = 8.619124e-17
+	  2-th excited: norm of the residual = 1.356343e-16
+	  3-th excited: norm of the residual = 3.179950e-03
 
 	Davidson iter=2
-	  1-th excited: norm of the residual = 7.243427e-17
-	  2-th excited: norm of the residual = 5.519288e-17
-	  3-th excited: norm of the residual = 2.441504e-04
+	  1-th excited: norm of the residual = 6.716761e-17
+	  2-th excited: norm of the residual = 1.805788e-16
+	  3-th excited: norm of the residual = 1.855425e-03
 
 	Davidson iter=3
-	  1-th excited: norm of the residual = 5.686706e-17
-	  2-th excited: norm of the residual = 4.441173e-17
-	  3-th excited: norm of the residual = 7.739107e-05
+	  1-th excited: norm of the residual = 5.302999e-17
+	  2-th excited: norm of the residual = 1.195034e-16
+	  3-th excited: norm of the residual = 1.158656e-04
 
 	Davidson iter=4
-	  1-th excited: norm of the residual = 1.240917e-17
-	  2-th excited: norm of the residual = 5.621761e-17
-	  3-th excited: norm of the residual = 1.920877e-06
+	  1-th excited: norm of the residual = 2.517463e-17
+	  2-th excited: norm of the residual = 1.116522e-16
+	  3-th excited: norm of the residual = 2.943814e-06
 
 	Davidson iter=5
-	  1-th excited: norm of the residual = 6.996593e-17
-	  2-th excited: norm of the residual = 1.251615e-16
-	  3-th excited: norm of the residual = 2.047271e-17
+	  1-th excited: norm of the residual = 3.034868e-17
+	  2-th excited: norm of the residual = 1.954274e-17
+	  3-th excited: norm of the residual = 7.434778e-17
 
 
 
@@ -148,41 +148,41 @@ h | 0.750701 | 0.471698 | 0.000000 | h | -0.996586 | 1.706558 | -0.200000 | geom
 
 
 				|   i-th   |   e[a.u.]   |   e[eV]   | dominant eigenvector coefficients (occ. -> vir.) |
-	Excitation energies:	1	2.448437e-01	6.662588e+00	9.999206e-01 (3 -> 4)	
-	Excitation energies:	2	2.730712e-01	7.430705e+00	9.999206e-01 (3 -> 5)	
-	Excitation energies:	3	3.424713e-01	9.319192e+00	9.818147e-01 (2 -> 4)	
+	Excitation energies:	1	2.465711e-01	6.709594e+00	9.999721e-01 (3 -> 4)	
+	Excitation energies:	2	2.726724e-01	7.419852e+00	9.999721e-01 (3 -> 5)	
+	Excitation energies:	3	3.459897e-01	9.414935e+00	9.782315e-01 (2 -> 4)	
 
 				| 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	-7.306095e-01	-8.681706e-01	5.892166e-01	1.278549e+00		-1.857024e+00	-2.206670e+00	1.497639e+00	3.249747e+00
-	Total dipole moment:	1	-7.266380e-01	-3.013523e-01	3.128280e-01	8.465679e-01		-1.846930e+00	-7.659612e-01	7.951295e-01	2.151762e+00
-	Total dipole moment:	2	-2.753110e-01	-7.022841e-01	4.043336e-01	8.558532e-01		-6.997710e-01	-1.785028e+00	1.027714e+00	2.175362e+00
-	Total dipole moment:	3	-6.266920e-01	-2.478321e-01	2.639286e-01	7.237555e-01		-1.592893e+00	-6.299265e-01	6.708398e-01	1.839603e+00
+	Total dipole moment:	0	-7.734076e-01	-9.346385e-01	6.313211e-01	1.367580e+00		-1.965806e+00	-2.375615e+00	1.604658e+00	3.476042e+00
+	Total dipole moment:	1	-7.865079e-01	-3.740162e-01	3.618537e-01	9.430911e-01		-1.999104e+00	-9.506545e-01	9.197406e-01	2.397099e+00
+	Total dipole moment:	2	-3.224364e-01	-7.957899e-01	4.605691e-01	9.743566e-01		-8.195519e-01	-2.022697e+00	1.170650e+00	2.476568e+00
+	Total dipole moment:	3	-6.918292e-01	-3.352523e-01	3.213321e-01	8.332323e-01		-1.758455e+00	-8.521265e-01	8.167450e-01	2.117866e+00
 
 					| 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	-1.989774e+00	-2.649847e+00	1.743470e+00	3.744407e+00		-5.057503e+00	-6.735241e+00	4.431460e+00	9.517334e+00
-	Electronic dipole moment:	1	-1.985803e+00	-2.083029e+00	1.467081e+00	3.230286e+00		-5.047409e+00	-5.294533e+00	3.728950e+00	8.210571e+00
-	Electronic dipole moment:	2	-1.534476e+00	-2.483961e+00	1.558587e+00	3.309663e+00		-3.900250e+00	-6.313600e+00	3.961534e+00	8.412327e+00
-	Electronic dipole moment:	3	-1.885857e+00	-2.029509e+00	1.418182e+00	3.112331e+00		-4.793371e+00	-5.158498e+00	3.604660e+00	7.910757e+00
+	Electronic dipole moment:	0	-2.032573e+00	-2.716315e+00	1.785575e+00	3.833797e+00		-5.166285e+00	-6.904186e+00	4.538479e+00	9.744541e+00
+	Electronic dipole moment:	1	-2.045673e+00	-2.155693e+00	1.516107e+00	3.336221e+00		-5.199583e+00	-5.479226e+00	3.853561e+00	8.479829e+00
+	Electronic dipole moment:	2	-1.581601e+00	-2.577467e+00	1.614823e+00	3.428184e+00		-4.020031e+00	-6.551268e+00	4.104470e+00	8.713578e+00
+	Electronic dipole moment:	3	-1.950994e+00	-2.116929e+00	1.475586e+00	3.234984e+00		-4.958933e+00	-5.380698e+00	3.750565e+00	8.222510e+00
 
 					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-8.445883e-03	-1.792386e-02	-3.688036e-02	4.186595e-02		-2.146730e-02	-4.555791e-02	-9.374053e-02	1.064127e-01
-	Transition dipole moment:	0 -> 2		1.025769e-03	2.176888e-03	4.479192e-03	5.084703e-03		2.607246e-03	5.533098e-03	1.138497e-02	1.292403e-02
-	Transition dipole moment:	0 -> 3		1.143384e-01	5.038143e-01	-2.710418e-01	5.834088e-01		2.906194e-01	1.280569e+00	-6.889196e-01	1.482877e+00
+	Transition dipole moment:	0 -> 1		-1.164712e-02	-2.471751e-02	-5.085907e-02	5.773435e-02		-2.960402e-02	-6.282566e-02	-1.292709e-01	1.467461e-01
+	Transition dipole moment:	0 -> 2		2.499482e-03	5.304401e-03	1.091440e-02	1.238985e-02		6.353050e-03	1.348244e-02	2.774165e-02	3.149185e-02
+	Transition dipole moment:	0 -> 3		6.068627e-02	4.931691e-01	-2.535812e-01	5.578549e-01		1.542491e-01	1.253511e+00	-6.445394e-01	1.417926e+00
 
 
-	Elapsed time(omp) for the CIS = 0.004691[s].
+	Elapsed time(omp) for the CIS = 0.002887[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.010232[MB].
+		Max Heap: 0.017172[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.02[s].  <<<<<
+     >>>>>  CPU time: 0.04[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.0337031[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.03215[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/h2s_zindos_directCIS_singlet.dat
+++ b/test/h2s_zindos_directCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39  <<<<<
+     >>>>>  Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:38  <<<<<
 
 
 **********  START: Parse input  **********
@@ -54,13 +54,13 @@ s | -0.559299 | 0.471698 | 0.300000 | h | 0.750701 | 0.471698 | 0.000000 | h | -
 **********  START: ZINDO/S-SCF  **********
 			|  RMS density  | DIIS error | DIIS on/off | damping on/off |
 	SCF iter 0	6.666667e-01	0.000000e+00			
-	SCF iter 1	3.544348e-01	0.000000e+00			
-	SCF iter 2	1.055066e-02	8.286331e-01			
-	SCF iter 3	2.582109e-03	2.915124e-02			
-	SCF iter 4	8.904666e-04	5.079272e-03			
-	SCF iter 5	3.406388e-04	1.912847e-03			
-	SCF iter 6	2.351682e-06	6.671448e-04	on		
-	SCF iter 7	2.717600e-07	5.485022e-06	on		
+	SCF iter 1	3.887734e-01	0.000000e+00			
+	SCF iter 2	3.202016e-02	9.382417e-01			
+	SCF iter 3	3.956993e-03	1.033860e-01			
+	SCF iter 4	6.297124e-04	1.118380e-02			
+	SCF iter 5	2.379364e-04	1.417496e-03			
+	SCF iter 6	4.384305e-06	4.129754e-04	on		
+	SCF iter 7	4.681450e-07	1.040225e-05	on		
 
 
 
@@ -68,41 +68,41 @@ s | -0.559299 | 0.471698 | 0.300000 | h | 0.750701 | 0.471698 | 0.000000 | h | -
 
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-9.187313e-01	-2.500015e+01
-	Energy of MO:	1	occ	-5.977392e-01	-1.626544e+01
-	Energy of MO:	2	occ	-4.897074e-01	-1.332572e+01
-	Energy of MO:	3	occ	-4.101379e-01	-1.116051e+01
-	Energy of MO:	4	unocc	7.255326e-02	1.974291e+00
-	Energy of MO:	5	unocc	1.038492e-01	2.825902e+00
+	Energy of MO:	0	occ	-9.222316e-01	-2.509540e+01
+	Energy of MO:	1	occ	-5.958873e-01	-1.621505e+01
+	Energy of MO:	2	occ	-4.857460e-01	-1.321793e+01
+	Energy of MO:	3	occ	-4.086738e-01	-1.112067e+01
+	Energy of MO:	4	unocc	9.853610e-02	2.681325e+00
+	Energy of MO:	5	unocc	1.278857e-01	3.479974e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-7.751809e+00	-2.109391e+02
+	Electronic energy(SCF):	-8.467492e+00	-2.304140e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
 	Core repulsion energy:	4.873186e+00	1.326072e+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):	-7.306095e-01	-8.681706e-01	5.892166e-01	1.278549e+00		-1.857024e+00	-2.206670e+00	1.497639e+00	3.249747e+00
+	Total Dipole moment(SCF):	-7.734076e-01	-9.346385e-01	6.313211e-01	1.367580e+00		-1.965806e+00	-2.375615e+00	1.604658e+00	3.476042e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.989774e+00	-2.649847e+00	1.743470e+00	3.744407e+00		-5.057503e+00	-6.735241e+00	4.431460e+00	9.517334e+00
+	Electronic Dipole moment(SCF):	-2.032573e+00	-2.716315e+00	1.785575e+00	3.833797e+00		-5.166285e+00	-6.904186e+00	4.538479e+00	9.744541e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
 	Core Dipole moment:		1.259165e+00	1.781677e+00	-1.154253e+00	2.468232e+00		3.200479e+00	4.528571e+00	-2.933820e+00	6.273621e+00
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge(SCF):	0	0	S	6.000000e+00	-2.872872e-01
-	Mulliken charge(SCF):	0	1	H	1.000000e+00	1.436079e-01
-	Mulliken charge(SCF):	0	2	H	1.000000e+00	1.436793e-01
+	Mulliken charge(SCF):	0	0	S	6.000000e+00	-2.191015e-01
+	Mulliken charge(SCF):	0	1	H	1.000000e+00	1.102056e-01
+	Mulliken charge(SCF):	0	2	H	1.000000e+00	1.088959e-01
 
-	Elapsed time(omp) for the SCF = 0.021596[s].
+	Elapsed time(omp) for the SCF = 0.022164[s].
 **********  DONE: ZINDO/S-SCF  **********
 
 
 **********  START: ZINDO/S-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.000359[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.000382[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -111,61 +111,61 @@ s | -0.559299 | 0.471698 | 0.300000 | h | 0.750701 | 0.471698 | 0.000000 | h | -
 
 
 				|   i-th   |   e[a.u.]   |   e[eV]   | dominant eigenvector coefficients (occ. -> vir.) |
-	Excitation energies:	1	2.448437e-01	6.662588e+00	9.999206e-01 (3 -> 4)	
-	Excitation energies:	2	2.730712e-01	7.430705e+00	9.999206e-01 (3 -> 5)	
-	Excitation energies:	3	3.424713e-01	9.319192e+00	9.818147e-01 (2 -> 4)	
-	Excitation energies:	4	3.689766e-01	1.004044e+01	9.850747e-01 (2 -> 5)	
-	Excitation energies:	5	4.868225e-01	1.324722e+01	9.560711e-01 (1 -> 4)	
-	Excitation energies:	6	5.406508e-01	1.471198e+01	9.478237e-01 (1 -> 5)	
-	Excitation energies:	7	8.182918e-01	2.226703e+01	8.294413e-01 (0 -> 4)	
-	Excitation energies:	8	8.383834e-01	2.281376e+01	8.374589e-01 (0 -> 5)	
+	Excitation energies:	1	2.465711e-01	6.709594e+00	9.999721e-01 (3 -> 4)	
+	Excitation energies:	2	2.726724e-01	7.419852e+00	9.999721e-01 (3 -> 5)	
+	Excitation energies:	3	3.459897e-01	9.414935e+00	9.782315e-01 (2 -> 4)	
+	Excitation energies:	4	3.694098e-01	1.005223e+01	9.876741e-01 (2 -> 5)	
+	Excitation energies:	5	4.983041e-01	1.355965e+01	9.471264e-01 (1 -> 4)	
+	Excitation energies:	6	5.602412e-01	1.524506e+01	9.258163e-01 (1 -> 5)	
+	Excitation energies:	7	8.339094e-01	2.269201e+01	7.608885e-01 (0 -> 5)	
+	Excitation energies:	8	8.655020e-01	2.355170e+01	-7.317235e-01 (0 -> 4)	
 
 				| 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	-7.306095e-01	-8.681706e-01	5.892166e-01	1.278549e+00		-1.857024e+00	-2.206670e+00	1.497639e+00	3.249747e+00
-	Total dipole moment:	1	-7.266380e-01	-3.013523e-01	3.128280e-01	8.465679e-01		-1.846930e+00	-7.659612e-01	7.951295e-01	2.151762e+00
-	Total dipole moment:	2	-2.753110e-01	-7.022841e-01	4.043336e-01	8.558532e-01		-6.997710e-01	-1.785028e+00	1.027714e+00	2.175362e+00
-	Total dipole moment:	3	-6.266920e-01	-2.478321e-01	2.639286e-01	7.237555e-01		-1.592893e+00	-6.299265e-01	6.708398e-01	1.839603e+00
-	Total dipole moment:	4	-1.891833e-01	-6.262449e-01	3.476541e-01	7.408349e-01		-4.808560e-01	-1.591756e+00	8.836488e-01	1.883015e+00
-	Total dipole moment:	5	-1.132594e+00	-1.069388e+00	7.790567e-01	1.741634e+00		-2.878767e+00	-2.718115e+00	1.980165e+00	4.426794e+00
-	Total dipole moment:	6	-7.764687e-01	-1.414978e+00	8.654657e-01	1.831419e+00		-1.973587e+00	-3.596515e+00	2.199795e+00	4.655004e+00
-	Total dipole moment:	7	-1.429988e+00	-1.339754e+00	9.785570e-01	2.190292e+00		-3.634669e+00	-3.405315e+00	2.487244e+00	5.567169e+00
-	Total dipole moment:	8	-1.230719e+00	-1.514430e+00	1.017820e+00	2.200937e+00		-3.128175e+00	-3.849298e+00	2.587041e+00	5.594225e+00
+	Total dipole moment:	0	-7.734076e-01	-9.346385e-01	6.313211e-01	1.367580e+00		-1.965806e+00	-2.375615e+00	1.604658e+00	3.476042e+00
+	Total dipole moment:	1	-7.865079e-01	-3.740162e-01	3.618537e-01	9.430911e-01		-1.999104e+00	-9.506545e-01	9.197406e-01	2.397099e+00
+	Total dipole moment:	2	-3.224364e-01	-7.957899e-01	4.605691e-01	9.743566e-01		-8.195519e-01	-2.022697e+00	1.170650e+00	2.476568e+00
+	Total dipole moment:	3	-6.918292e-01	-3.352523e-01	3.213321e-01	8.332323e-01		-1.758455e+00	-8.521265e-01	8.167450e-01	2.117866e+00
+	Total dipole moment:	4	-2.318114e-01	-7.251896e-01	4.055031e-01	8.625945e-01		-5.892059e-01	-1.843249e+00	1.030686e+00	2.192497e+00
+	Total dipole moment:	5	-1.199731e+00	-1.178398e+00	8.474107e-01	1.883104e+00		-3.049413e+00	-2.995190e+00	2.153903e+00	4.786375e+00
+	Total dipole moment:	6	-8.618174e-01	-1.513967e+00	9.331190e-01	1.976243e+00		-2.190522e+00	-3.848120e+00	2.371752e+00	5.023109e+00
+	Total dipole moment:	7	-1.362122e+00	-1.547051e+00	1.063764e+00	2.319555e+00		-3.462170e+00	-3.932211e+00	2.703820e+00	5.895723e+00
+	Total dipole moment:	8	-1.402118e+00	-1.477747e+00	1.039241e+00	2.286852e+00		-3.563828e+00	-3.756058e+00	2.641488e+00	5.812599e+00
 
 					| 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	-1.989774e+00	-2.649847e+00	1.743470e+00	3.744407e+00		-5.057503e+00	-6.735241e+00	4.431460e+00	9.517334e+00
-	Electronic dipole moment:	1	-1.985803e+00	-2.083029e+00	1.467081e+00	3.230286e+00		-5.047409e+00	-5.294533e+00	3.728950e+00	8.210571e+00
-	Electronic dipole moment:	2	-1.534476e+00	-2.483961e+00	1.558587e+00	3.309663e+00		-3.900250e+00	-6.313600e+00	3.961534e+00	8.412327e+00
-	Electronic dipole moment:	3	-1.885857e+00	-2.029509e+00	1.418182e+00	3.112331e+00		-4.793371e+00	-5.158498e+00	3.604660e+00	7.910757e+00
-	Electronic dipole moment:	4	-1.448348e+00	-2.407922e+00	1.501908e+00	3.186146e+00		-3.681335e+00	-6.120328e+00	3.817469e+00	8.098377e+00
-	Electronic dipole moment:	5	-2.391759e+00	-2.851065e+00	1.933310e+00	4.193658e+00		-6.079246e+00	-7.246686e+00	4.913985e+00	1.065922e+01
-	Electronic dipole moment:	6	-2.035634e+00	-3.196654e+00	2.019719e+00	4.294376e+00		-5.174066e+00	-8.125086e+00	5.133615e+00	1.091522e+01
-	Electronic dipole moment:	7	-2.689153e+00	-3.121430e+00	2.132810e+00	4.639370e+00		-6.835147e+00	-7.933886e+00	5.421064e+00	1.179210e+01
-	Electronic dipole moment:	8	-2.489884e+00	-3.296107e+00	2.172073e+00	4.667092e+00		-6.328654e+00	-8.377870e+00	5.520861e+00	1.186257e+01
+	Electronic dipole moment:	0	-2.032573e+00	-2.716315e+00	1.785575e+00	3.833797e+00		-5.166285e+00	-6.904186e+00	4.538479e+00	9.744541e+00
+	Electronic dipole moment:	1	-2.045673e+00	-2.155693e+00	1.516107e+00	3.336221e+00		-5.199583e+00	-5.479226e+00	3.853561e+00	8.479829e+00
+	Electronic dipole moment:	2	-1.581601e+00	-2.577467e+00	1.614823e+00	3.428184e+00		-4.020031e+00	-6.551268e+00	4.104470e+00	8.713578e+00
+	Electronic dipole moment:	3	-1.950994e+00	-2.116929e+00	1.475586e+00	3.234984e+00		-4.958933e+00	-5.380698e+00	3.750565e+00	8.222510e+00
+	Electronic dipole moment:	4	-1.490976e+00	-2.506866e+00	1.559757e+00	3.307602e+00		-3.789685e+00	-6.371820e+00	3.964507e+00	8.407087e+00
+	Electronic dipole moment:	5	-2.458896e+00	-2.960075e+00	2.001664e+00	4.337611e+00		-6.249892e+00	-7.523761e+00	5.087724e+00	1.102511e+01
+	Electronic dipole moment:	6	-2.120982e+00	-3.295643e+00	2.087372e+00	4.440378e+00		-5.391000e+00	-8.376691e+00	5.305573e+00	1.128632e+01
+	Electronic dipole moment:	7	-2.621287e+00	-3.328727e+00	2.218018e+00	4.782382e+00		-6.662649e+00	-8.460783e+00	5.637640e+00	1.215560e+01
+	Electronic dipole moment:	8	-2.661283e+00	-3.259423e+00	2.193494e+00	4.745280e+00		-6.764307e+00	-8.284630e+00	5.575308e+00	1.206130e+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]  |
-	Transition dipole moment:	0 -> 1		-8.445883e-03	-1.792386e-02	-3.688036e-02	4.186595e-02		-2.146730e-02	-4.555791e-02	-9.374053e-02	1.064127e-01
-	Transition dipole moment:	0 -> 2		1.025769e-03	2.176888e-03	4.479192e-03	5.084703e-03		2.607246e-03	5.533098e-03	1.138497e-02	1.292403e-02
-	Transition dipole moment:	0 -> 3		1.143384e-01	5.038143e-01	-2.710418e-01	5.834088e-01		2.906194e-01	1.280569e+00	-6.889196e-01	1.482877e+00
-	Transition dipole moment:	0 -> 4		-6.214031e-01	2.760947e-01	8.125355e-03	6.800266e-01		-1.579450e+00	7.017629e-01	2.065260e-02	1.728456e+00
-	Transition dipole moment:	0 -> 5		1.112331e+00	-9.145727e-01	1.897491e-01	1.452491e+00		2.827265e+00	-2.324612e+00	4.822942e-01	3.691864e+00
-	Transition dipole moment:	0 -> 6		-6.430788e-01	-7.322218e-01	5.031213e-01	1.096736e+00		-1.634544e+00	-1.861123e+00	1.278807e+00	2.787626e+00
-	Transition dipole moment:	0 -> 7		-2.482129e-01	6.121313e-01	-2.406591e-01	7.030158e-01		-6.308943e-01	1.555883e+00	-6.116944e-01	1.786888e+00
-	Transition dipole moment:	0 -> 8		-6.777482e-01	-6.806151e-02	1.882933e-01	7.067031e-01		-1.722664e+00	-1.729951e-01	4.785938e-01	1.796261e+00
+	Transition dipole moment:	0 -> 1		-1.164712e-02	-2.471751e-02	-5.085907e-02	5.773435e-02		-2.960402e-02	-6.282566e-02	-1.292709e-01	1.467461e-01
+	Transition dipole moment:	0 -> 2		2.499482e-03	5.304401e-03	1.091440e-02	1.238985e-02		6.353050e-03	1.348244e-02	2.774165e-02	3.149185e-02
+	Transition dipole moment:	0 -> 3		6.068627e-02	4.931691e-01	-2.535812e-01	5.578549e-01		1.542491e-01	1.253511e+00	-6.445394e-01	1.417926e+00
+	Transition dipole moment:	0 -> 4		-6.357353e-01	2.704111e-01	1.416991e-02	6.910009e-01		-1.615878e+00	6.873166e-01	3.601631e-02	1.756350e+00
+	Transition dipole moment:	0 -> 5		1.089693e+00	-8.784143e-01	1.773605e-01	1.410851e+00		2.769725e+00	-2.232707e+00	4.508055e-01	3.586026e+00
+	Transition dipole moment:	0 -> 6		-6.039112e-01	-7.247101e-01	4.905005e-01	1.063252e+00		-1.534990e+00	-1.842030e+00	1.246728e+00	2.702517e+00
+	Transition dipole moment:	0 -> 7		-4.235531e-01	5.375870e-01	-1.642739e-01	7.038345e-01		-1.076565e+00	1.366410e+00	-4.175428e-01	1.788969e+00
+	Transition dipole moment:	0 -> 8		-5.520826e-01	-2.952979e-01	2.699533e-01	6.818143e-01		-1.403254e+00	-7.505725e-01	6.861529e-01	1.733000e+00
 
 
-	Elapsed time(omp) for the CIS = 0.004687[s].
+	Elapsed time(omp) for the CIS = 0.002540[s].
 **********  DONE: ZINDO/S-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.012352[MB].
+		Max Heap: 0.019012[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.02[s].  <<<<<
+     >>>>>  CPU time: 0.06[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.0294731[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.0569069[s].  <<<<<
      >>>>>  See you.  <<<<<