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Revision	cf93f284d67e039ed16d8e7d1d20fc45471e9af5 (tree)
Time	2013-12-25 17:09:04
Author	Mikiya Fujii <mikiya.fujii@gmai...>
Commiter	Mikiya Fujii

Log Message

trunk.r1598 is merged to fx10. This merge is related to #32650, #32655, and #32676. #32094

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/fx10@1599 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

modified: doc/README.txt (diff)
add: doc/release_notes.txt (diff)
modified: src/Main.cpp (diff)
modified: src/Makefile (diff)
modified: src/Makefile_GNU (diff)
modified: src/base/MolDSException.cpp (diff)
modified: src/base/atoms/Satom.cpp (diff)
modified: test/Test_Of_MolDS.rb (diff)
modified: test/c2h6_zindos_davidsonCIS_singlet.dat (diff)
modified: test/c2h6_zindos_directCIS_singlet.dat (diff)
modified: test/c2h6_zindos_directCIS_singlet_force.dat (diff)
modified: test/c2h6_zindos_force.dat (diff)
add: test/c4h4s_zindos_directCIS_singlet.dat (diff)
add: test/c4h4s_zindos_directCIS_singlet.in (diff)
modified: test/ch4_zindos_davidsonCIS_singlet.dat (diff)
modified: test/ch4_zindos_directCIS_singlet.dat (diff)
modified: test/h2o_zindos_directCIS_singlet.dat (diff)
modified: test/h2s_zindos_davidsonCIS_singlet.dat (diff)
modified: test/h2s_zindos_directCIS_singlet.dat (diff)

Incremental Difference

--- a/doc/README.txt

+++ b/doc/README.txt

		@@ -22,9 +22,10 @@
22	22	==============================================================================
23	23
24	24
25		- MolDS ("Mol"ecular "D"ynamics "S"imulation package) ver. 0.2.0
26		- developed by Mikiya Fujii, Ph.D., Katsuhiko Nishimra, and Michihiro Okuyama, Ph.D..
27		- For Questions and bug reports: molds-dev@lists.sourceforge.jp
	25	+ MolDS ("Mol"ecular "D"ynamics "S"imulation package) ver. 0.4.0 (Under developement)
	26	+ Developers: Mikiya Fujii, Ph.D.(project lead), Katsuhiko Nishimra, and Michihiro Okuyama, Ph.D..
	27	+ Other contributors: Michael Banck
	28	+ Questions and bug reports: molds-dev@lists.sourceforge.jp
28	29
29	30
30	31	==============================================================================

		@@ -42,6 +43,8 @@ REQUIREMENTS:
42	43	The version of the boost would be no problem if 1.46.0 or later is used.
43	44	Especially, the Boost should be builded with MPI
44	45	because MolDS needs boost_mpi-library(i.e. -lboost_mpi).
	46	+ An example of manually building of the boost 1.48.0 by M.F. is shown in:
	47	+ http://d.hatena.ne.jp/futofuji/20120320/p2
45	48
46	49	-Linear Algebra Packages (i.e. BLAS and LAPACK)
47	50	MolDS needs a linear algebra package. In the current implementation of MolDS,

		@@ -51,9 +54,9 @@ REQUIREMENTS:
51	54	To get and install the OpenBLAS-libraries, see the HP:<http://xianyi.github.com/OpenBLAS/>.
52	55	The version of the OpenBLAS would be no problem if 0.2.5 or later is used.
53	56	Note that "USE_OPENMP = 1" should be set for the installation of the opneBLAS.
54		- Furthermore, "BINARY=64" and "INTERFACE64 = 1" are also needed
	57	+ Furthermore, "BINARY = 64" and "INTERFACE64 = 1" are also needed
55	58	when you install the OpenBLAS into 64-bits machines.
56		- An example of building the openBLAS-0.2.5 by M.F. is shown in:
	59	+ An example of manually building of the openBLAS 0.2.5 by M.F. is shown in:
57	60	http://d.hatena.ne.jp/futofuji/20130627/p1
58	61
59	62	==============================================================================

--- /dev/null

+++ b/doc/release_notes.txt

		@@ -0,0 +1,82 @@
	1	+//************************************************************************//
	2	+// Copyright (C) 2011-2013 Mikiya Fujii //
	3	+// //
	4	+// This file is part of MolDS. //
	5	+// //
	6	+// MolDS is free software: you can redistribute it and/or modify //
	7	+// it under the terms of the GNU General Public License as published by //
	8	+// the Free Software Foundation, either version 3 of the License, or //
	9	+// (at your option) any later version. //
	10	+// //
	11	+// MolDS is distributed in the hope that it will be useful, //
	12	+// but WITHOUT ANY WARRANTY; without even the implied warranty of //
	13	+// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
	14	+// GNU General Public License for more details. //
	15	+// //
	16	+// You should have received a copy of the GNU General Public License //
	17	+// along with MolDS. If not, see <http://www.gnu.org/licenses/>. //
	18	+//************************************************************************//
	19	+
	20	+**************************************************************************
	21	+ Version 0.3.0 2013/Dec/20
	22	+**************************************************************************
	23	+ - MPI parallelization with OpneMPI or IntelMPI
	24	+ Thus, MolDS is hybrid(openMP/MPI) parallelized.
	25	+ (Unfortunately, some modules are not tuned well)
	26	+ - Many tunings which improves speed.
	27	+ - ZINDO/S paremeters for sulpher are changed to identical ones with ORCA2.8
	28	+ - Mulliken population in excited states
	29	+ - Unpaired electron population
	30	+ - Geometry optimization (GEDIIS)
	31	+ - Using CBLAS and LAPACKE
	32	+ - Showing backtrace for errors
	33	+ - Binary name is changed to "molds" from "MolDS.out"
	34	+ - Release notes (This document)
	35	+ - Bug fix and etc.
	36	+
	37	+
	38	+**************************************************************************
	39	+ Version 0.2.0 2012/Nov/30
	40	+**************************************************************************
	41	+ - Semiempirical Methods (HF and CIS):
	42	+ AM1-D \| H, C, N, O, and S
	43	+ PM3-D \| H, C, N, O, and S
	44	+ - Van der Waals corrections
	45	+ - Dipole moments
	46	+ - Transition dipole moments
	47	+ - Geometry optimization (conjugate gradient, steepest descent, and BFGS.)
	48	+ - Frequencies(analytical second derivatives)
	49	+ - Drawing hole or electron population in excited states
	50	+ - Exciton energies
	51	+ - Canonical MC
	52	+ - Adiabatic RPMD
	53	+ - Suport for GCC and INTEL compiler
	54	+ - Memory(heap) limitation
	55	+ - Rotation of a molecule
	56	+ - Translation of a molecule
	57	+ - Principal axes of a molecule
	58	+ - Using BLAS
	59	+ - Print level control (but, only developers can use it)
	60	+ - Bug fix and etc...
	61	+
	62	+
	63	+**************************************************************************
	64	+ Version 0.1.0 2011/Dec/31
	65	+**************************************************************************
	66	+ - Semiempirical Methods (HF and CIS)
	67	+ CIS is not implemented for CNDO2 and INDO
	68	+ CNDO2 \| H, Li, C, N, O, and S
	69	+ INDO \| H, Li, C, N, and O
	70	+ ZINDO/S \| H, C, N, O, and S
	71	+ MNDO \| H, C, N, O, and S
	72	+ AM1 \| H, C, N, O, and S
	73	+ PM3 \| H, C, N, O, and S
	74	+ PM3/PDDG \| H, C, N, O, and S
	75	+ - Drowing Molecular Orbital
	76	+ - Molecular dynamics simulations
	77	+ - Using LAPACK
	78	+ - Suport for INTEL compiler
	79	+ - Bug fix and etc.
	80	+
	81	+
	82	+

--- a/src/Main.cpp

+++ b/src/Main.cpp

		@@ -40,8 +40,8 @@ using namespace MolDS_base;
40	40	int main(int argc, char *argv[]){
41	41	string optionHelp="-h";
42	42	string optionVersion="-v";
43		- string messageHelp="See README.txt: \"http://sourceforge.jp/projects/molds/scm/svn/blobs/head/trunk/doc/README.txt\"\n";
44		- string messageVersion="MolDS 0.3.0 (under development)\n";
	43	+ string messageHelp="See README.txt: \"http://sourceforge.jp/projects/molds/scm/svn/tree/head/trunk/doc/\"\n";
	44	+ string messageVersion="MolDS 0.4.0(Under development)\n";
45	45	for(int i=0; i<argc; i++){
46	46	if(optionHelp.compare(argv[i])==0){
47	47	std::cout << messageHelp;

		@@ -58,7 +58,7 @@ int main(int argc, char *argv[]){
58	58	molds->Run(argc, argv);
59	59	MolDS_mpi::MpiProcess::DeleteInstance();
60	60	}
61		- catch(exception ex){
	61	+ catch(exception& ex){
62	62	cout << ex.what();
63	63	}
64	64	return 0;

--- a/src/Makefile

+++ b/src/Makefile

		@@ -24,8 +24,8 @@ ifeq ($(INTEL), 64)
24	24	override CFLAGS += -DMKL_ILP64
25	25	endif
26	26	BOOST_TOP_DIR = /usr/local/boost/
27		-BOOST_INC_DIR = $(BOOST_TOP_DIR)include/
28		-BOOST_LIB_DIR = $(BOOST_TOP_DIR)lib/
	27	+BOOST_INC_DIR = $(BOOST_TOP_DIR)/include/
	28	+BOOST_LIB_DIR = $(BOOST_TOP_DIR)/lib/
29	29	BOOST_LIBS = -lboost_serialization -lboost_mpi -lboost_thread
30	30	LIBSBASE = -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
31	31	ifeq ($(INTEL), 64)

		@@ -35,23 +35,24 @@ LIBS = -lmkl_intel $(LIBSBASE) $(BOOST_LIBS)
35	35	endif
36	36	EXENAME = molds
37	37	DEPFILE = obj/objfile.dep
38		-LDFLAGS =
	38	+LDFLAGS = -Wl,-rpath=$(BOOST_LIB_DIR)
	39	+THIS_MAKEFILE := $(word $(words $(MAKEFILE_LIST)),$(MAKEFILE_LIST))
39	40
40	41	ALL_CPP_FILES = base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/RealSphericalHarmonicsIndex.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp
41	42	ALL_HEAD_FILES = config.h base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiInt.h mpi/MpiProcess.h mpi/AsyncCommunicator.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/MathUtilities.h base/EularAngle.h base/Parameters.h base/RealSphericalHarmonicsIndex.h base/atoms/Atom.h base/atoms/Hatom.h base/atoms/Liatom.h base/atoms/Catom.h base/atoms/Natom.h base/atoms/Oatom.h base/atoms/Satom.h base/atoms/mm/EnvironmentalPointCharge.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.h base/loggers/MOLogger.h base/loggers/DensityLogger.h base/loggers/HoleDensityLogger.h base/loggers/ParticleDensityLogger.h base/ElectronicStructure.h cndo/Cndo2.h cndo/ReducedOverlapAOsParameters.h indo/Indo.h zindo/ZindoS.h mndo/Mndo.h am1/Am1.h am1/Am1D.h pm3/Pm3.h pm3/Pm3D.h pm3/Pm3Pddg.h base/factories/ElectronicStructureFactory.h md/MD.h mc/MC.h rpmd/RPMD.h nasco/NASCO.h optimization/Optimizer.h optimization/ConjugateGradient.h optimization/SteepestDescent.h optimization/BFGS.h optimization/GEDIIS.h base/factories/OptimizerFactory.h base/MolDS.h
42	43	ALL_OBJ_FILES = obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/RealSphericalHarmonicsIndex.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o
43	44
44		-$(EXENAME): $(ALL_OBJ_FILES)
45		- $(CC) -o $@ -Wl,-rpath=$(BOOST_LIB_DIR) -L$(BOOST_LIB_DIR) $(LDFLAGS) $(ALL_OBJ_FILES) $(LIBS)
	45	+$(EXENAME): $(DEPFILE) $(ALL_OBJ_FILES)
	46	+ $(CC) -o $@ $(LDFLAGS) -L$(BOOST_LIB_DIR) $(ALL_OBJ_FILES) $(LIBS)
46	47
47	48	-include $(DEPFILE)
48	49
49	50	.PHONY: depend
50	51	depend:
51		- rm $(DEPFILE)
52		- +make $(DEPFILE)
	52	+ -rm -f $(DEPFILE)
	53	+ +make -f $(THIS_MAKEFILE) $(DEPFILE)
53	54
54		-$(DEPFILE): Makefile
	55	+$(DEPFILE): $(THIS_MAKEFILE) $(ALL_CPP_FILES) $(ALL_HEAD_FILES)
55	56	$(CC) -MM $(ALL_CPP_FILES) -I$(BOOST_INC_DIR) \| sed 's/^$[^ ]$/obj\/\1/g' \| sed 's/$$$$\.o[ :]/\1.o : /g' > $(DEPFILE)
56	57
57	58	$(ALL_OBJ_FILES):

		@@ -59,6 +60,6 @@ $(ALL_OBJ_FILES):
59	60
60	61	.PHONY: clean
61	62	clean:
62		- rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE)
	63	+ -rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE)
63	64
64		-all: clean $(EXENAME)
	65	+all: clean depend $(EXENAME)

--- a/src/Makefile_GNU

+++ b/src/Makefile_GNU

		@@ -21,39 +21,42 @@ CC = mpicxx
21	21	CFLAGS = -O0
22	22	override CFLAGS += -fopenmp
23	23	BOOST_TOP_DIR = /usr/local/boost/
24		-BOOST_INC_DIR = $(BOOST_TOP_DIR)include/
25		-BOOST_LIB_DIR = $(BOOST_TOP_DIR)lib/
	24	+BOOST_INC_DIR = $(BOOST_TOP_DIR)/include/
	25	+BOOST_LIB_DIR = $(BOOST_TOP_DIR)/lib/
26	26	BOOST_LIBS = -lboost_serialization -lboost_mpi -lboost_thread
27	27	OPENBLAS_TOP_DIR = /usr/local/openblas/
28		-OPENBLAS_INC_DIR = $(OPENBLAS_TOP_DIR)include/
29		-OPENBLAS_LIB_DIR = $(OPENBLAS_TOP_DIR)lib/
	28	+OPENBLAS_INC_DIR = $(OPENBLAS_TOP_DIR)/include/
	29	+OPENBLAS_LIB_DIR = $(OPENBLAS_TOP_DIR)/lib/
30	30	OPENBLAS_LIBS = -lopenblas
31	31	LIBSBASE = -lpthread -lgomp
32	32	LIBS = $(LIBSBASE) $(BOOST_LIBS) $(OPENBLAS_LIBS)
33	33	EXENAME = molds
34	34	DEPFILE = obj/objfile.dep
35		-LDFLAGS =
	35	+LDFLAGS = -Wl,-rpath=$(BOOST_LIB_DIR) -Wl,-rpath=$(OPENBLAS_LIB_DIR)
	36	+THIS_MAKEFILE := $(word $(words $(MAKEFILE_LIST)),$(MAKEFILE_LIST))
36	37
37	38	ALL_CPP_FILES = base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp
38	39	ALL_HEAD_FILES = config.h base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiInt.h mpi/MpiProcess.h mpi/AsyncCommunicator.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/MathUtilities.h base/EularAngle.h base/Parameters.h base/atoms/Atom.h base/atoms/Hatom.h base/atoms/Liatom.h base/atoms/Catom.h base/atoms/Natom.h base/atoms/Oatom.h base/atoms/Satom.h base/atoms/mm/EnvironmentalPointCharge.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.h base/RealSphericalHarmonicsIndex.h base/loggers/MOLogger.h base/loggers/DensityLogger.h base/loggers/HoleDensityLogger.h base/loggers/ParticleDensityLogger.h base/ElectronicStructure.h cndo/Cndo2.h cndo/ReducedOverlapAOsParameters.h indo/Indo.h zindo/ZindoS.h mndo/Mndo.h am1/Am1.h am1/Am1D.h pm3/Pm3.h pm3/Pm3D.h pm3/Pm3Pddg.h base/factories/ElectronicStructureFactory.h md/MD.h mc/MC.h rpmd/RPMD.h nasco/NASCO.h optimization/Optimizer.h optimization/ConjugateGradient.h optimization/SteepestDescent.h optimization/BFGS.h optimization/GEDIIS.h base/factories/OptimizerFactory.h base/MolDS.h
39	40	ALL_OBJ_FILES = obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o
40	41
41		-$(EXENAME): $(ALL_OBJ_FILES)
42		- $(CC) -o $@ $(LDFLAGS) -Wl,-rpath=$(BOOST_LIB_DIR) -Wl,-rpath=$(OPENBLAS_LIB_DIR) $(LDFLAGS) $(ALL_OBJ_FILES) -L$(BOOST_LIB_DIR) -L$(OPENBLAS_LIB_DIR) $(LIBS)
	42	+$(EXENAME): $(DEPFILE) $(ALL_OBJ_FILES)
	43	+ $(CC) -o $@ $(LDFLAGS) $(ALL_OBJ_FILES) -L$(BOOST_LIB_DIR) -L$(OPENBLAS_LIB_DIR) $(LIBS)
43	44
44	45	-include $(DEPFILE)
45	46
46	47	.PHONY: depend
47	48	depend:
48		- rm $(DEPFILE)
49		- +make $(DEPFILE)
	49	+ -rm -f $(DEPFILE)
	50	+ +make -f $(THIS_MAKEFILE) $(DEPFILE)
50	51
51		-$(DEPFILE): Makefile_GNU
	52	+$(DEPFILE): $(THIS_MAKEFILE) $(ALL_CPP_FILES) $(ALL_HEAD_FILES)
52	53	$(CC) -MM $(ALL_CPP_FILES) -I$(BOOST_INC_DIR) -I$(OPENBLAS_INC_DIR) \| sed 's/^$[^ ]$/obj\/\1/g' \| sed 's/$$$$\.o[ :]/\1.o : /g' > $(DEPFILE)
	54	+
53	55	$(ALL_OBJ_FILES):
54	56	$(CC) -I$(BOOST_INC_DIR) -I$(OPENBLAS_INC_DIR) -o $@ $< $(CFLAGS) -c
	57	+
55	58	.PHONY: clean
56	59	clean:
57		- rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE)
	60	+ -rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE)
58	61
59		-all: clean $(EXENAME)
	62	+all: clean depend $(EXENAME)

--- a/src/base/MolDSException.cpp

+++ b/src/base/MolDSException.cpp

		@@ -162,7 +162,6 @@ void MolDSException::serialize(Archive& ar, const unsigned int ver){
162	162	void MolDSException::Serialize(std::ostream& os){
163	163	#ifndef __FCC_VERSION
164	164	boost::archive::text_oarchive oa(os);
165		- std::string what = domain_error::what();
166	165	oa << this;
167	166	#endif
168	167	}

--- a/src/base/atoms/Satom.cpp

+++ b/src/base/atoms/Satom.cpp

		@@ -89,25 +89,31 @@ void Satom::SetAtomicParameters(){
89	89	this->indoG1CoefficientP = 0.0;
90	90	this->indoF2CoefficientS = 0.0;
91	91	this->indoF2CoefficientP = 0.0;
92		- // ORCA parameter set
	92	+
	93	+ // ORCA parameter 2.8 set
93	94	// see "ORCA 2.8"( http://www.thch.uni-bonn.de/tc/orca/ ).
94		- //this->zindoBondingParameterS = -15.0*Parameters::GetInstance()->GetEV2AU();
95		- //this->zindoBondingParameterD = 0.0*Parameters::GetInstance()->GetEV2AU();
96		- //this->zindoF0ss = 10.09 * Parameters::GetInstance()->GetEV2AU();
97		- //this->zindoF0sd = 0.0;
98		- //this->zindoF0dd = 0.0;
99		- //this->zindoG1sp = 3.0756 * Parameters::GetInstance()->GetEV2AU();
100		- //this->zindoF2pp = 4.5377 * Parameters::GetInstance()->GetEV2AU();
101		- //this->zindoG2sd = 0.0;
102		- //this->zindoG1pd = 0.0;
103		- //this->zindoF2pd = 0.0;
104		- //this->zindoG3pd = 0.0;
105		- //this->zindoF2dd = 0.0;
106		- //this->zindoF4dd = 0.0;
107		- // end (ORCA parameter set)
	95	+ this->zindoBondingParameterS = -15.0*Parameters::GetInstance()->GetEV2AU();
	96	+ this->zindoBondingParameterD = 0.0*Parameters::GetInstance()->GetEV2AU();
	97	+ this->zindoF0ss = 10.09 * Parameters::GetInstance()->GetEV2AU();
	98	+ this->zindoF0sd = 0.0;
	99	+ this->zindoF0dd = 0.0;
	100	+ this->zindoG1sp = 3.0756 * Parameters::GetInstance()->GetEV2AU();
	101	+ this->zindoF2pp = 4.5377 * Parameters::GetInstance()->GetEV2AU();
	102	+ this->zindoG2sd = 0.0;
	103	+ this->zindoG1pd = 0.0;
	104	+ this->zindoF2pd = 0.0;
	105	+ this->zindoG3pd = 0.0;
	106	+ this->zindoF2dd = 0.0;
	107	+ this->zindoF4dd = 0.0;
	108	+ // end (ORCA 2.8 parameter set)
	109	+
	110	+ /*
	111	+ // Parameter set in [HKLWNZ_1982]
	112	+ // Take care that F0s are not included in this paper.
	113	+ // So, these parameters may be used as ones in [GD_1972]
108	114	this->zindoBondingParameterS = -14.0*Parameters::GetInstance()->GetEV2AU();
109	115	this->zindoBondingParameterD = 4.0*Parameters::GetInstance()->GetEV2AU();
110		- this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU();
	116	+ this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU(); // from [GD_1972]
111	117	this->zindoF0sd = 0.0;
112	118	this->zindoF0dd = 0.0;
113	119	this->zindoG1sp = 3.10 * Parameters::GetInstance()->GetEV2AU();

		@@ -118,14 +124,30 @@ void Satom::SetAtomicParameters(){
118	124	this->zindoG3pd = 2.57 * Parameters::GetInstance()->GetEV2AU();
119	125	this->zindoF2dd = 3.55 * Parameters::GetInstance()->GetEV2AU();
120	126	this->zindoF4dd = 2.31 * Parameters::GetInstance()->GetEV2AU();
121		- //this->zindoG1sp = 24807*Parameters::GetInstance()->GetKayser2AU();
122		- //this->zindoF2pp = 36600*Parameters::GetInstance()->GetKayser2AU();
123		- //this->zindoG2sd = 25972*Parameters::GetInstance()->GetKayser2AU();
124		- //this->zindoG1pd = 34486*Parameters::GetInstance()->GetKayser2AU();
125		- //this->zindoF2pd = 29173*Parameters::GetInstance()->GetKayser2AU();
126		- //this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU();
127		- //this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU();
128		- //this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU();
	127	+ // end(Parameter set in [HKLWNZ_1982])
	128	+ */
	129	+
	130	+ /*
	131	+ // Parameter set in [BZ_1979]
	132	+ // Take care that F0s and bondingParameters are not included in this paper.
	133	+ // So, parameters for those in [HKLWNZ_1982] and [GD_1972] may be used.
	134	+ // Furthermore, this parameter set are not suitable for spectroscopy.
	135	+ this->zindoBondingParameterS = -14.0*Parameters::GetInstance()->GetEV2AU(); // from [HKLWNZ_1982]
	136	+ this->zindoBondingParameterD = 4.0*Parameters::GetInstance()->GetEV2AU(); // from [HKLWNZ_1982]
	137	+ this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU(); // from [GD_1972]
	138	+ this->zindoF0sd = 0.0;
	139	+ this->zindoF0dd = 0.0;
	140	+ this->zindoG1sp = 24807*Parameters::GetInstance()->GetKayser2AU();
	141	+ this->zindoF2pp = 36600*Parameters::GetInstance()->GetKayser2AU();
	142	+ this->zindoG2sd = 25972*Parameters::GetInstance()->GetKayser2AU();
	143	+ this->zindoG1pd = 34486*Parameters::GetInstance()->GetKayser2AU();
	144	+ this->zindoF2pd = 29173*Parameters::GetInstance()->GetKayser2AU();
	145	+ this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU();
	146	+ this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU();
	147	+ this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU();
	148	+ // end(Parameter set in [BZ_1979])
	149	+ */
	150	+
129	151	this->zindoL = 2;
130	152	this->zindoM = 4;
131	153	this->zindoN = 0;

--- a/test/Test_Of_MolDS.rb

+++ b/test/Test_Of_MolDS.rb

		@@ -45,8 +45,8 @@ class Tester
45	45	@@command = "command: "
46	46	@@mpiCommand = "mpirun -np "
47	47	@@mpiProcesses = "2"
48		- @@deleteDiff = " \| gawk '{if(($2!=\"SCF\")&&($3!=\"iter\")){print $0}}' \| gawk '{if(($4!=\"time:\")){print $0}}' \| gawk '{if(($3!=\"Elapsed\")){print $0}}' \| gawk '{if(($2!=\"Elapsed\")){print $0}}' \| gawk '{if(($3!=\"Welcome\")){print $0}}' \| gawk '{if(($7!=\"residual\")){print $0}}' \| gawk '{if(($3!=\"mode(nmw):\") ){print $0}}' \| gawk '{if( !(($3==\"mode(mw):\")&&($4<6)) ){print $0}}'"
49		- @@printed_section = []
	48	+ @@deleteDiff = " \| gawk '{if(($2!=\"SCF\")&&($3!=\"iter\")){print $0}}' \| gawk '{if(($4!=\"time:\")){print $0}}' \| gawk '{if(($3!=\"Elapsed\")){print $0}}' \| gawk '{if(($2!=\"Elapsed\")){print $0}}' \| gawk '{if(($3!=\"Welcome\")){print $0}}' \| gawk '{if(($7!=\"residual\")){print $0}}' \| gawk '{if(($3!=\"mode(nmw):\") ){print $0}}' \| gawk '{if( !(($3==\"mode(mw):\")&&($4<6)) ){print $0}}' \| gawk '{if(($3!=\"Heap:\")){print $0}}'"
	49	+ @@printed_section = []
50	50	def doesTestOmp(mklNumThreads, ompNumThreads)
51	51	return unless should_run?
52	52	ENV["MKL_NUM_THREADS"] = mklNumThreads

		@@ -302,6 +302,20 @@ mklNumThreads = "4"
302	302	ompNumThreads = "2"
303	303	tester.doesTestMpi(mklNumThreads,ompNumThreads)
304	304
	305	+prefix = "c4h4s_zindos_directCIS_singlet"
	306	+tester = Tester.new(prefix, <<"TITLE")
	307	+\t\t\t>>> C4H4S(Thiophene) <<<
	308	+TITLE
	309	+mklNumThreads = "1"
	310	+ompNumThreads = "1"
	311	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	312	+mklNumThreads = "2"
	313	+ompNumThreads = "2"
	314	+tester.doesTestOmp(mklNumThreads,ompNumThreads)
	315	+mklNumThreads = "4"
	316	+ompNumThreads = "2"
	317	+tester.doesTestMpi(mklNumThreads,ompNumThreads)
	318	+
305	319	prefix = "ch4_zindos_davidsonCIS_singlet"
306	320	tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
307	321	------------------------------------------------

--- a/test/c2h6_zindos_davidsonCIS_singlet.dat

+++ b/test/c2h6_zindos_davidsonCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:12 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -120,13 +120,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
120	120	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
121	121	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
122	122
123		- Elapsed time(omp) for the SCF = 0.046724[s].
	123	+ Elapsed time(omp) for the SCF = 0.034940[s].
124	124	******** DONE: ZINDO/S-SCF ********
125	125
126	126
127	127	******** START: ZINDO/S-CIS ********
128	128	----------- START: Calculation of the CIS matrix -----------
129		- Elapsed time(omp) for the calc. of the CIS matrix = 0.030712[s].
	129	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.012567[s].
130	130	----------- DONE: Calculation of the CIS matrix -----------
131	131
132	132	====== START: Davidson-CIS =====

		@@ -249,19 +249,19 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
249	249	Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00
250	250	Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00
251	251
252		- Elapsed time(omp) for the CIS = 0.272261[s].
	252	+ Elapsed time(omp) for the CIS = 0.124099[s].
253	253	******** DONE: ZINDO/S-CIS ********
254	254
255	255
256	256	Summary for memory usage:
257		- Max Heap: 0.078648[MB].
	257	+ Max Heap: 0.116204[MB].
258	258	Current Heap(Leaked): 0.000000[MB].
259	259
260	260
261	261	>>>>> The MolDS finished normally! <<<<<
262		- >>>>> CPU time: 0.31[s]. <<<<<
	262	+ >>>>> CPU time: 0.17[s]. <<<<<
263	263	>>>>> Elapsed time: 0[s]. <<<<<
264		- >>>>> Elapsed time(OMP): 0.323034[s]. <<<<<
	264	+ >>>>> Elapsed time(OMP): 0.165742[s]. <<<<<
265	265	>>>>> See you. <<<<<
266	266
267	267

--- a/test/c2h6_zindos_directCIS_singlet.dat

+++ b/test/c2h6_zindos_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:34 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -116,13 +116,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
116	116	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
117	117	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
118	118
119		- Elapsed time(omp) for the SCF = 0.051986[s].
	119	+ Elapsed time(omp) for the SCF = 0.027922[s].
120	120	******** DONE: ZINDO/S-SCF ********
121	121
122	122
123	123	******** START: ZINDO/S-CIS ********
124	124	----------- START: Calculation of the CIS matrix -----------
125		- Elapsed time(omp) for the calc. of the CIS matrix = 0.029637[s].
	125	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.012498[s].
126	126	----------- DONE: Calculation of the CIS matrix -----------
127	127
128	128	====== START: Direct-CIS =====

		@@ -1564,19 +1564,19 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1564	1564	Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00
1565	1565	Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00
1566	1566
1567		- Elapsed time(omp) for the CIS = 0.213637[s].
	1567	+ Elapsed time(omp) for the CIS = 0.093217[s].
1568	1568	******** DONE: ZINDO/S-CIS ********
1569	1569
1570	1570
1571	1571	Summary for memory usage:
1572		- Max Heap: 0.157848[MB].
	1572	+ Max Heap: 0.164428[MB].
1573	1573	Current Heap(Leaked): 0.000000[MB].
1574	1574
1575	1575
1576	1576	>>>>> The MolDS finished normally! <<<<<
1577		- >>>>> CPU time: 0.26[s]. <<<<<
	1577	+ >>>>> CPU time: 0.14[s]. <<<<<
1578	1578	>>>>> Elapsed time: 0[s]. <<<<<
1579		- >>>>> Elapsed time(OMP): 0.2705[s]. <<<<<
	1579	+ >>>>> Elapsed time(OMP): 0.127784[s]. <<<<<
1580	1580	>>>>> See you. <<<<<
1581	1581
1582	1582

--- a/test/c2h6_zindos_directCIS_singlet_force.dat

+++ b/test/c2h6_zindos_directCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/5/23(Thu.) 10:34:52 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:47 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -123,13 +123,13 @@ geometry_end \|
123	123	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
124	124	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
125	125
126		- Elapsed time(omp) for the SCF = 0.018571[s].
	126	+ Elapsed time(omp) for the SCF = 0.025901[s].
127	127	******** DONE: ZINDO/S-SCF ********
128	128
129	129
130	130	******** START: ZINDO/S-CIS ********
131	131	----------- START: Calculation of the CIS matrix -----------
132		- Elapsed time(omp) for the calc. of the CIS matrix = 0.012142[s].
	132	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.012465[s].
133	133	----------- DONE: Calculation of the CIS matrix -----------
134	134
135	135	====== START: Direct-CIS =====

		@@ -344,7 +344,7 @@ geometry_end \|
344	344	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
345	345
346	346
347		- Elapsed time(omp) for the CIS = 0.024507[s].
	347	+ Elapsed time(omp) for the CIS = 0.025786[s].
348	348	******** DONE: ZINDO/S-CIS ********
349	349
350	350

		@@ -440,13 +440,13 @@ geometry_end \|
440	440	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02
441	441	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02
442	442
443		- Elapsed time(omp) for the SCF = 0.008297[s].
	443	+ Elapsed time(omp) for the SCF = 0.007707[s].
444	444	******** DONE: ZINDO/S-SCF ********
445	445
446	446
447	447	******** START: ZINDO/S-CIS ********
448	448	----------- START: Calculation of the CIS matrix -----------
449		- Elapsed time(omp) for the calc. of the CIS matrix = 0.011966[s].
	449	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.012815[s].
450	450	----------- DONE: Calculation of the CIS matrix -----------
451	451
452	452	====== START: Direct-CIS =====

		@@ -661,7 +661,7 @@ geometry_end \|
661	661	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
662	662
663	663
664		- Elapsed time(omp) for the CIS = 0.040697[s].
	664	+ Elapsed time(omp) for the CIS = 0.025521[s].
665	665	******** DONE: ZINDO/S-CIS ********
666	666
667	667

		@@ -758,13 +758,13 @@ geometry_end \|
758	758	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02
759	759	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02
760	760
761		- Elapsed time(omp) for the SCF = 0.008263[s].
	761	+ Elapsed time(omp) for the SCF = 0.013152[s].
762	762	******** DONE: ZINDO/S-SCF ********
763	763
764	764
765	765	******** START: ZINDO/S-CIS ********
766	766	----------- START: Calculation of the CIS matrix -----------
767		- Elapsed time(omp) for the calc. of the CIS matrix = 0.011964[s].
	767	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.019316[s].
768	768	----------- DONE: Calculation of the CIS matrix -----------
769	769
770	770	====== START: Direct-CIS =====

		@@ -979,7 +979,7 @@ geometry_end \|
979	979	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
980	980
981	981
982		- Elapsed time(omp) for the CIS = 0.023307[s].
	982	+ Elapsed time(omp) for the CIS = 0.041726[s].
983	983	******** DONE: ZINDO/S-CIS ********
984	984
985	985

		@@ -1077,13 +1077,13 @@ geometry_end \|
1077	1077	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02
1078	1078	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02
1079	1079
1080		- Elapsed time(omp) for the SCF = 0.008635[s].
	1080	+ Elapsed time(omp) for the SCF = 0.007562[s].
1081	1081	******** DONE: ZINDO/S-SCF ********
1082	1082
1083	1083
1084	1084	******** START: ZINDO/S-CIS ********
1085	1085	----------- START: Calculation of the CIS matrix -----------
1086		- Elapsed time(omp) for the calc. of the CIS matrix = 0.011982[s].
	1086	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.012379[s].
1087	1087	----------- DONE: Calculation of the CIS matrix -----------
1088	1088
1089	1089	====== START: Direct-CIS =====

		@@ -1298,7 +1298,7 @@ geometry_end \|
1298	1298	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
1299	1299
1300	1300
1301		- Elapsed time(omp) for the CIS = 0.023547[s].
	1301	+ Elapsed time(omp) for the CIS = 0.032913[s].
1302	1302	******** DONE: ZINDO/S-CIS ********
1303	1303
1304	1304

		@@ -1396,13 +1396,13 @@ geometry_end \|
1396	1396	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02
1397	1397	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02
1398	1398
1399		- Elapsed time(omp) for the SCF = 0.008551[s].
	1399	+ Elapsed time(omp) for the SCF = 0.027673[s].
1400	1400	******** DONE: ZINDO/S-SCF ********
1401	1401
1402	1402
1403	1403	******** START: ZINDO/S-CIS ********
1404	1404	----------- START: Calculation of the CIS matrix -----------
1405		- Elapsed time(omp) for the calc. of the CIS matrix = 0.012028[s].
	1405	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.014696[s].
1406	1406	----------- DONE: Calculation of the CIS matrix -----------
1407	1407
1408	1408	====== START: Direct-CIS =====

		@@ -1617,7 +1617,7 @@ geometry_end \|
1617	1617	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
1618	1618
1619	1619
1620		- Elapsed time(omp) for the CIS = 0.023581[s].
	1620	+ Elapsed time(omp) for the CIS = 0.034894[s].
1621	1621	******** DONE: ZINDO/S-CIS ********
1622	1622
1623	1623

		@@ -1715,13 +1715,13 @@ geometry_end \|
1715	1715	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02
1716	1716	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02
1717	1717
1718		- Elapsed time(omp) for the SCF = 0.008694[s].
	1718	+ Elapsed time(omp) for the SCF = 0.021432[s].
1719	1719	******** DONE: ZINDO/S-SCF ********
1720	1720
1721	1721
1722	1722	******** START: ZINDO/S-CIS ********
1723	1723	----------- START: Calculation of the CIS matrix -----------
1724		- Elapsed time(omp) for the calc. of the CIS matrix = 0.011938[s].
	1724	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.018793[s].
1725	1725	----------- DONE: Calculation of the CIS matrix -----------
1726	1726
1727	1727	====== START: Direct-CIS =====

		@@ -1813,7 +1813,7 @@ geometry_end \|
1813	1813	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
1814	1814	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
1815	1815	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
1816		- 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
	1816	+ 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
1817	1817	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
1818	1818	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
1819	1819	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 \|
1936	1936	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
1937	1937
1938	1938
1939		- Elapsed time(omp) for the CIS = 0.024025[s].
	1939	+ Elapsed time(omp) for the CIS = 0.033918[s].
1940	1940	******** DONE: ZINDO/S-CIS ********
1941	1941
1942	1942

		@@ -1979,14 +1979,14 @@ geometry_end \|
1979	1979	========== DONE: MD step 5
1980	1980	******** DONE: Molecular dynamics ********
1981	1981	Summary for memory usage:
1982		- Max Heap: 0.150012[MB].
	1982	+ Max Heap: 0.194652[MB].
1983	1983	Current Heap(Leaked): 0.000000[MB].
1984	1984
1985	1985
1986	1986	>>>>> The MolDS finished normally! <<<<<
1987		- >>>>> CPU time: 0.96[s]. <<<<<
	1987	+ >>>>> CPU time: 0.7[s]. <<<<<
1988	1988	>>>>> Elapsed time: 1[s]. <<<<<
1989		- >>>>> Elapsed time(OMP): 0.967917[s]. <<<<<
	1989	+ >>>>> Elapsed time(OMP): 0.697775[s]. <<<<<
1990	1990	>>>>> See you. <<<<<
1991	1991
1992	1992

--- a/test/c2h6_zindos_force.dat

+++ b/test/c2h6_zindos_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:1 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -113,7 +113,7 @@ geometry_end \|
113	113	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
114	114	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
115	115
116		- Elapsed time(omp) for the SCF = 0.051024[s].
	116	+ Elapsed time(omp) for the SCF = 0.027612[s].
117	117	******** DONE: ZINDO/S-SCF ********
118	118
119	119

		@@ -209,7 +209,7 @@ geometry_end \|
209	209	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02
210	210	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02
211	211
212		- Elapsed time(omp) for the SCF = 0.037771[s].
	212	+ Elapsed time(omp) for the SCF = 0.007456[s].
213	213	******** DONE: ZINDO/S-SCF ********
214	214
215	215

		@@ -306,7 +306,7 @@ geometry_end \|
306	306	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02
307	307	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02
308	308
309		- Elapsed time(omp) for the SCF = 0.037258[s].
	309	+ Elapsed time(omp) for the SCF = 0.007303[s].
310	310	******** DONE: ZINDO/S-SCF ********
311	311
312	312

		@@ -404,7 +404,7 @@ geometry_end \|
404	404	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02
405	405	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02
406	406
407		- Elapsed time(omp) for the SCF = 0.039039[s].
	407	+ Elapsed time(omp) for the SCF = 0.007595[s].
408	408	******** DONE: ZINDO/S-SCF ********
409	409
410	410

		@@ -502,7 +502,7 @@ geometry_end \|
502	502	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02
503	503	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02
504	504
505		- Elapsed time(omp) for the SCF = 0.038447[s].
	505	+ Elapsed time(omp) for the SCF = 0.009167[s].
506	506	******** DONE: ZINDO/S-SCF ********
507	507
508	508

		@@ -600,7 +600,7 @@ geometry_end \|
600	600	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02
601	601	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02
602	602
603		- Elapsed time(omp) for the SCF = 0.038155[s].
	603	+ Elapsed time(omp) for the SCF = 0.007049[s].
604	604	******** DONE: ZINDO/S-SCF ********
605	605
606	606

		@@ -643,14 +643,14 @@ geometry_end \|
643	643	========== DONE: MD step 5
644	644	******** DONE: Molecular dynamics ********
645	645	Summary for memory usage:
646		- Max Heap: 0.035088[MB].
	646	+ Max Heap: 0.078800[MB].
647	647	Current Heap(Leaked): 0.000000[MB].
648	648
649	649
650	650	>>>>> The MolDS finished normally! <<<<<
651		- >>>>> CPU time: 1.02[s]. <<<<<
652		- >>>>> Elapsed time: 1[s]. <<<<<
653		- >>>>> Elapsed time(OMP): 1.03864[s]. <<<<<
	651	+ >>>>> CPU time: 0.18[s]. <<<<<
	652	+ >>>>> Elapsed time: 0[s]. <<<<<
	653	+ >>>>> Elapsed time(OMP): 0.118245[s]. <<<<<
654	654	>>>>> See you. <<<<<
655	655
656	656

--- /dev/null

+++ b/test/c4h4s_zindos_directCIS_singlet.dat

		@@ -0,0 +1,746 @@
	1	+
	2	+
	3	+ >>>>> Welcome to the MolDS world at 2013/12/20(Fri.) 18:0:19 <<<<<
	4	+
	5	+
	6	+******** START: Parse input ********
	7	+ Total number of atoms: 9
	8	+ Total number of valence AOs: 24
	9	+ Total number of valence electrons: 26
	10	+
	11	+ \| i-th \| atom type \| x[a.u.] \| y[a.u.] \| z[a.u.] \| \| x[angst.] \| y[angst.] \| z[angst.] \|
	12	+ Atom coordinates: 0 C -1.387649e+00 1.097505e+00 3.779452e-02 -7.343124e-01 5.807744e-01 2.000000e-02
	13	+ Atom coordinates: 1 C 1.214931e+00 1.097505e+00 4.346370e-02 6.429136e-01 5.807744e-01 2.300000e-02
	14	+ Atom coordinates: 2 C 2.207746e+00 3.615130e+00 0.000000e+00 1.168289e+00 1.913044e+00 0.000000e+00
	15	+ Atom coordinates: 3 C 3.058118e-01 5.391573e+00 0.000000e+00 1.618286e-01 2.853097e+00 0.000000e+00
	16	+ Atom coordinates: 4 S -2.548877e+00 4.036342e+00 -1.889726e-02 -1.348807e+00 2.135940e+00 -1.000000e-02
	17	+ Atom coordinates: 5 H -2.587011e+00 -5.729246e-01 0.000000e+00 -1.368987e+00 -3.031786e-01 0.000000e+00
	18	+ Atom coordinates: 6 H 2.408576e+00 -5.846201e-01 0.000000e+00 1.274564e+00 -3.093676e-01 0.000000e+00
	19	+ Atom coordinates: 7 H 4.228258e+00 4.029781e+00 0.000000e+00 2.237498e+00 2.132468e+00 0.000000e+00
	20	+ Atom coordinates: 8 H 5.692547e-01 7.431033e+00 2.267671e-02 3.012366e-01 3.932333e+00 1.200000e-02
	21	+
	22	+ \| x[a.u.] \| y[a.u.] \| z[a.u.] \| \| x[angst.] \| y[angst.] \| z[angst.] \|
	23	+ Center of Mass: -5.819002e-01 3.260673e+00 4.669155e-03 -3.079283e-01 1.725474e+00 2.470811e-03
	24	+
	25	+ \| x[a.u.] \| y[a.u.] \| z[a.u.] \| \| x[angst.] \| y[angst.] \| z[angst.] \|
	26	+ Center of Core: -5.819904e-01 3.260708e+00 4.668419e-03 -3.079760e-01 1.725492e+00 2.470421e-03
	27	+
	28	+ SCF conditions:
	29	+ Max iterations: 50
	30	+ RMS density: 1.000000e-06
	31	+ Damping threshold: 1.000000e+00
	32	+ Damping weight: 0.000000e+00
	33	+ DIIS number of error vectors: 5
	34	+ DIIS starting error: 1.000000e-01
	35	+ DIIS ending error: 2.000000e-08
	36	+ van der Waals (vdW) correction: no
	37	+
	38	+ Memory conditions:
	39	+ Heap limit: 2.560000e+02[MB]
	40	+
	41	+ CIS conditions:
	42	+ Number of active Occ.: 13
	43	+ Number of active Vir.: 11
	44	+ Number of excited states: 143
	45	+ Number of printed coefficients of CIS-eigenvector: 1
	46	+ CIS-Davidson: no
	47	+ Exciton energies: no
	48	+ All transition dipole moments: no
	49	+
	50	+Input terms:
	51	+theory \| zindo/s \| theory_end \| scf \| max_iter \| 50 \| rms_density \| 0.000001 \| damping_thresh \| 1.0 \|
	52	+damping_weight \| 0.0 \| diis_num_error_vect \| 5 \| diis_start_error \| 0.1 \| diis_end_error \| 0.00000002 \| scf_end \| cis \|
	53	+davidson \| no \| active_occ \| 100 \| active_vir \| 100 \| cis_end \| geometry \| c \| -0.73431238 \|
	54	+0.58077436 \| 0.02000000 \| c \| 0.64291362 \| 0.58077436 \| 0.02300000 \| c \| 1.16828862 \| 1.91304436 \| 0.00000000 \|
	55	+c \| 0.16182862 \| 2.85309736 \| 0.00000000 \| s \| -1.34880738 \| 2.13594036 \| -0.01000000 \| h \| -1.36898738 \|
	56	+-0.30317864 \| 0.00000000 \| h \| 1.27456362 \| -0.30936764 \| 0.00000000 \| h \| 2.23749762 \| 2.13246836 \| 0.00000000 \|
	57	+h \| 0.30123662 \| 3.93233336 \| 0.01200000 \| geometry_end \|
	58	+
	59	+******** DONE: Parse input *********
	60	+
	61	+
	62	+******** START: ZINDO/S-SCF ********
	63	+ \| RMS density \| DIIS error \| DIIS on/off \| damping on/off \|
	64	+ SCF iter 0 3.004626e-01 0.000000e+00
	65	+ SCF iter 1 1.353445e-01 0.000000e+00
	66	+ SCF iter 2 1.708073e-02 8.456861e-01
	67	+ SCF iter 3 7.063095e-03 1.209835e-01
	68	+ SCF iter 4 4.064326e-03 5.150139e-02
	69	+ SCF iter 5 2.418471e-03 3.666534e-02
	70	+ SCF iter 6 1.872331e-04 1.996972e-02 on
	71	+ SCF iter 7 4.048931e-05 1.252610e-03 on
	72	+ SCF iter 8 8.480382e-06 3.938158e-04 on
	73	+ SCF iter 9 1.734174e-06 8.824483e-05 on
	74	+ SCF iter 10 4.608165e-07 1.331936e-05 on
	75	+
	76	+
	77	+
	78	+ ZINDO/S-SCF met convergence criterion(^^b
	79	+
	80	+
	81	+ \| i-th \| occ/unocc \| e[a.u.] \| e[eV] \|
	82	+ Energy of MO: 0 occ -1.556584e+00 -4.235715e+01
	83	+ Energy of MO: 1 occ -1.117081e+00 -3.039757e+01
	84	+ Energy of MO: 2 occ -1.048540e+00 -2.853245e+01
	85	+ Energy of MO: 3 occ -8.365513e-01 -2.276390e+01
	86	+ Energy of MO: 4 occ -8.077720e-01 -2.198077e+01
	87	+ Energy of MO: 5 occ -7.331137e-01 -1.994920e+01
	88	+ Energy of MO: 6 occ -5.467498e-01 -1.487794e+01
	89	+ Energy of MO: 7 occ -5.242942e-01 -1.426688e+01
	90	+ Energy of MO: 8 occ -5.215342e-01 -1.419178e+01
	91	+ Energy of MO: 9 occ -5.058713e-01 -1.376557e+01
	92	+ Energy of MO: 10 occ -4.704040e-01 -1.280045e+01
	93	+ Energy of MO: 11 occ -3.688899e-01 -1.003808e+01
	94	+ Energy of MO: 12 occ -3.096745e-01 -8.426740e+00
	95	+ Energy of MO: 13 unocc 1.016256e-02 2.765395e-01
	96	+ Energy of MO: 14 unocc 7.420231e-02 2.019164e+00
	97	+ Energy of MO: 15 unocc 1.009512e-01 2.747045e+00
	98	+ Energy of MO: 16 unocc 1.102989e-01 3.001409e+00
	99	+ Energy of MO: 17 unocc 1.636459e-01 4.453067e+00
	100	+ Energy of MO: 18 unocc 1.886526e-01 5.133540e+00
	101	+ Energy of MO: 19 unocc 2.590507e-01 7.049185e+00
	102	+ Energy of MO: 20 unocc 2.999869e-01 8.163125e+00
	103	+ Energy of MO: 21 unocc 3.353187e-01 9.124559e+00
	104	+ Energy of MO: 22 unocc 3.998578e-01 1.088077e+01
	105	+ Energy of MO: 23 unocc 4.174380e-01 1.135916e+01
	106	+
	107	+ \| [a.u.] \| [eV] \|
	108	+ Electronic energy(SCF): -7.823525e+00 -2.128907e+02
	109	+ Note that this electronic energy includes core-repulsions.
	110	+
	111	+ \| [a.u.] \| [eV] \|
	112	+ Core repulsion energy: 7.678844e+01 2.089536e+03
	113	+
	114	+ \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
	115	+ Total Dipole moment(SCF): -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01
	116	+
	117	+ \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
	118	+ Electronic Dipole moment(SCF): -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01
	119	+
	120	+ \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
	121	+ Core Dipole moment: 1.382092e+01 -5.450245e+00 1.129472e-01 1.485718e+01 3.512929e+01 -1.385314e+01 2.870831e-01 3.776319e+01
	122	+
	123	+ \| k-th eigenstate \| i-th atom \| atom type \| core charge[a.u.] \| Mulliken charge[a.u.]\|
	124	+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.281197e-02
	125	+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.537660e-02
	126	+ Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.542027e-02
	127	+ Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.278119e-02
	128	+ Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.182758e-02
	129	+ Mulliken charge(SCF): 0 5 H 1.000000e+00 5.504538e-02
	130	+ Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905740e-02
	131	+ Mulliken charge(SCF): 0 7 H 1.000000e+00 3.903196e-02
	132	+ Mulliken charge(SCF): 0 8 H 1.000000e+00 5.508287e-02
	133	+
	134	+ Elapsed time(omp) for the SCF = 0.046937[s].
	135	+******** DONE: ZINDO/S-SCF ********
	136	+
	137	+
	138	+******** START: ZINDO/S-CIS ********
	139	+----------- START: Calculation of the CIS matrix -----------
	140	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.264303[s].
	141	+----------- DONE: Calculation of the CIS matrix -----------
	142	+
	143	+ ====== START: Direct-CIS =====
	144	+
	145	+ ====== DONE: Direct-CIS =====
	146	+
	147	+
	148	+ \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
	149	+ Excitation energies: 1 1.661873e-01 4.522222e+00 9.761394e-01 (12 -> 13)
	150	+ Excitation energies: 2 2.019478e-01 5.495322e+00 7.509367e-01 (11 -> 13)
	151	+ Excitation energies: 3 2.150153e-01 5.850911e+00 9.773129e-01 (12 -> 15)
	152	+ Excitation energies: 4 2.226401e-01 6.058394e+00 9.639444e-01 (12 -> 16)
	153	+ Excitation energies: 5 2.361561e-01 6.426187e+00 7.245064e-01 (12 -> 14)
	154	+ Excitation energies: 6 2.674016e-01 7.276426e+00 8.828586e-01 (12 -> 17)
	155	+ Excitation energies: 7 2.715666e-01 7.389763e+00 9.494900e-01 (11 -> 14)
	156	+ Excitation energies: 8 2.787443e-01 7.585079e+00 8.482096e-01 (10 -> 13)
	157	+ Excitation energies: 9 2.793227e-01 7.600819e+00 8.740392e-01 (11 -> 15)
	158	+ Excitation energies: 10 2.832360e-01 7.707304e+00 8.068755e-01 (11 -> 16)
	159	+ Excitation energies: 11 2.964258e-01 8.066222e+00 9.016568e-01 (12 -> 18)
	160	+ Excitation energies: 12 3.127972e-01 8.511712e+00 8.901147e-01 (8 -> 13)
	161	+ Excitation energies: 13 3.175929e-01 8.642213e+00 9.316865e-01 (7 -> 13)
	162	+ Excitation energies: 14 3.288775e-01 8.949284e+00 6.927072e-01 (10 -> 14)
	163	+ Excitation energies: 15 3.370976e-01 9.172966e+00 8.673185e-01 (11 -> 17)
	164	+ Excitation energies: 16 3.394232e-01 9.236248e+00 8.865555e-01 (9 -> 13)
	165	+ Excitation energies: 17 3.504564e-01 9.536479e+00 9.555697e-01 (12 -> 19)
	166	+ Excitation energies: 18 3.642536e-01 9.911923e+00 8.971153e-01 (11 -> 18)
	167	+ Excitation energies: 19 3.674229e-01 9.998166e+00 7.429269e-01 (6 -> 13)
	168	+ Excitation energies: 20 3.780525e-01 1.028742e+01 8.320635e-01 (8 -> 14)
	169	+ Excitation energies: 21 3.812890e-01 1.037548e+01 8.859893e-01 (12 -> 20)
	170	+ Excitation energies: 22 3.904832e-01 1.062567e+01 7.953648e-01 (10 -> 15)
	171	+ Excitation energies: 23 3.918243e-01 1.066217e+01 -6.370648e-01 (7 -> 14)
	172	+ Excitation energies: 24 3.940953e-01 1.072396e+01 9.209447e-01 (10 -> 16)
	173	+ Excitation energies: 25 4.027849e-01 1.096042e+01 9.118807e-01 (9 -> 14)
	174	+ Excitation energies: 26 4.145075e-01 1.127941e+01 7.816798e-01 (9 -> 16)
	175	+ Excitation energies: 27 4.227899e-01 1.150479e+01 9.006375e-01 (9 -> 15)
	176	+ Excitation energies: 28 4.313772e-01 1.173846e+01 9.099108e-01 (12 -> 21)
	177	+ Excitation energies: 29 4.342145e-01 1.181567e+01 8.470442e-01 (6 -> 14)
	178	+ Excitation energies: 30 4.344532e-01 1.182217e+01 7.176787e-01 (7 -> 15)
	179	+ Excitation energies: 31 4.482437e-01 1.219743e+01 8.256241e-01 (11 -> 19)
	180	+ Excitation energies: 32 4.514889e-01 1.228574e+01 7.853359e-01 (8 -> 15)
	181	+ Excitation energies: 33 4.560798e-01 1.241066e+01 7.789339e-01 (7 -> 16)
	182	+ Excitation energies: 34 4.605239e-01 1.253159e+01 6.273025e-01 (10 -> 17)
	183	+ Excitation energies: 35 4.636678e-01 1.261714e+01 -7.663373e-01 (12 -> 22)
	184	+ Excitation energies: 36 4.666590e-01 1.269854e+01 6.727197e-01 (6 -> 16)
	185	+ Excitation energies: 37 4.693851e-01 1.277272e+01 6.857217e-01 (11 -> 20)
	186	+ Excitation energies: 38 4.707762e-01 1.281057e+01 6.457846e-01 (6 -> 16)
	187	+ Excitation energies: 39 4.806216e-01 1.307848e+01 9.233087e-01 (6 -> 15)
	188	+ Excitation energies: 40 4.892883e-01 1.331432e+01 5.651363e-01 (10 -> 18)
	189	+ Excitation energies: 41 4.914583e-01 1.337337e+01 5.301513e-01 (9 -> 17)
	190	+ Excitation energies: 42 4.965345e-01 1.351150e+01 8.569027e-01 (12 -> 23)
	191	+ Excitation energies: 43 5.037047e-01 1.370661e+01 7.293903e-01 (8 -> 17)
	192	+ Excitation energies: 44 5.052532e-01 1.374875e+01 8.479715e-01 (7 -> 17)
	193	+ Excitation energies: 45 5.174783e-01 1.408141e+01 7.297419e-01 (11 -> 21)
	194	+ Excitation energies: 46 5.282413e-01 1.437429e+01 6.537729e-01 (10 -> 19)
	195	+ Excitation energies: 47 5.292202e-01 1.440093e+01 -8.011001e-01 (9 -> 18)
	196	+ Excitation energies: 48 5.332671e-01 1.451105e+01 8.029299e-01 (7 -> 18)
	197	+ Excitation energies: 49 5.341617e-01 1.453540e+01 7.995780e-01 (8 -> 18)
	198	+ Excitation energies: 50 5.476132e-01 1.490143e+01 9.782631e-01 (5 -> 13)
	199	+ Excitation energies: 51 5.612933e-01 1.527369e+01 7.460825e-01 (6 -> 17)
	200	+ Excitation energies: 52 5.685291e-01 1.547059e+01 6.967429e-01 (6 -> 18)
	201	+ Excitation energies: 53 5.721373e-01 1.556877e+01 8.979246e-01 (9 -> 19)
	202	+ Excitation energies: 54 5.781656e-01 1.573281e+01 8.965049e-01 (11 -> 22)
	203	+ Excitation energies: 55 5.793917e-01 1.576618e+01 8.842278e-01 (11 -> 23)
	204	+ Excitation energies: 56 5.798800e-01 1.577946e+01 -6.229347e-01 (6 -> 18)
	205	+ Excitation energies: 57 5.992973e-01 1.630784e+01 7.815344e-01 (8 -> 19)
	206	+ Excitation energies: 58 6.009661e-01 1.635325e+01 8.416366e-01 (7 -> 19)
	207	+ Excitation energies: 59 6.070235e-01 1.651808e+01 9.834478e-01 (5 -> 14)
	208	+ Excitation energies: 60 6.115993e-01 1.664260e+01 9.244228e-01 (9 -> 20)
	209	+ Excitation energies: 61 6.207225e-01 1.689085e+01 9.880931e-01 (4 -> 13)
	210	+ Excitation energies: 62 6.229519e-01 1.695152e+01 8.218903e-01 (6 -> 19)
	211	+ Excitation energies: 63 6.309203e-01 1.716835e+01 8.268773e-01 (10 -> 21)
	212	+ Excitation energies: 64 6.394621e-01 1.740079e+01 8.810081e-01 (8 -> 20)
	213	+ Excitation energies: 65 6.443294e-01 1.753324e+01 9.869870e-01 (3 -> 13)
	214	+ Excitation energies: 66 6.483383e-01 1.764233e+01 8.623206e-01 (7 -> 20)
	215	+ Excitation energies: 67 6.518429e-01 1.773769e+01 9.196564e-01 (5 -> 15)
	216	+ Excitation energies: 68 6.539666e-01 1.779548e+01 8.180714e-01 (5 -> 16)
	217	+ Excitation energies: 69 6.633265e-01 1.805018e+01 7.747758e-01 (9 -> 21)
	218	+ Excitation energies: 70 6.643148e-01 1.807707e+01 6.662754e-01 (7 -> 21)
	219	+ Excitation energies: 71 6.739598e-01 1.833953e+01 6.564681e-01 (6 -> 20)
	220	+ Excitation energies: 72 6.750720e-01 1.836979e+01 7.412542e-01 (8 -> 21)
	221	+ Excitation energies: 73 6.824498e-01 1.857055e+01 9.845565e-01 (4 -> 14)
	222	+ Excitation energies: 74 6.930356e-01 1.885861e+01 -5.894543e-01 (10 -> 22)
	223	+ Excitation energies: 75 6.965945e-01 1.895545e+01 8.296884e-01 (10 -> 23)
	224	+ Excitation energies: 76 7.101068e-01 1.932314e+01 9.841195e-01 (3 -> 14)
	225	+ Excitation energies: 77 7.123561e-01 1.938435e+01 8.841330e-01 (6 -> 21)
	226	+ Excitation energies: 78 7.163029e-01 1.949175e+01 9.709177e-01 (9 -> 22)
	227	+ Excitation energies: 79 7.244700e-01 1.971399e+01 -7.079588e-01 (5 -> 17)
	228	+ Excitation energies: 80 7.262873e-01 1.976344e+01 7.215184e-01 (7 -> 22)
	229	+ Excitation energies: 81 7.349246e-01 1.999848e+01 9.482505e-01 (9 -> 23)
	230	+ Excitation energies: 82 7.394928e-01 2.012278e+01 8.006398e-01 (4 -> 15)
	231	+ Excitation energies: 83 7.398782e-01 2.013327e+01 8.085043e-01 (8 -> 22)
	232	+ Excitation energies: 84 7.480581e-01 2.035586e+01 7.513239e-01 (4 -> 16)
	233	+ Excitation energies: 85 7.527846e-01 2.048447e+01 6.792601e-01 (8 -> 23)
	234	+ Excitation energies: 86 7.589901e-01 2.065334e+01 -6.313916e-01 (6 -> 22)
	235	+ Excitation energies: 87 7.613154e-01 2.071661e+01 7.755998e-01 (5 -> 18)
	236	+ Excitation energies: 88 7.641507e-01 2.079377e+01 7.760965e-01 (3 -> 15)
	237	+ Excitation energies: 89 7.756699e-01 2.110722e+01 6.293075e-01 (6 -> 23)
	238	+ Excitation energies: 90 7.839564e-01 2.133271e+01 6.522108e-01 (6 -> 23)
	239	+ Excitation energies: 91 7.898339e-01 2.149265e+01 7.037785e-01 (7 -> 23)
	240	+ Excitation energies: 92 8.006820e-01 2.178784e+01 6.618122e-01 (5 -> 19)
	241	+ Excitation energies: 93 8.201361e-01 2.231722e+01 6.698611e-01 (5 -> 19)
	242	+ Excitation energies: 94 8.210302e-01 2.234155e+01 9.348779e-01 (3 -> 17)
	243	+ Excitation energies: 95 8.339828e-01 2.269401e+01 8.475383e-01 (4 -> 18)
	244	+ Excitation energies: 96 8.487034e-01 2.309458e+01 8.975355e-01 (5 -> 20)
	245	+ Excitation energies: 97 8.592579e-01 2.338178e+01 9.477764e-01 (3 -> 18)
	246	+ Excitation energies: 98 8.651151e-01 2.354117e+01 9.934763e-01 (2 -> 13)
	247	+ Excitation energies: 99 8.849068e-01 2.407973e+01 8.820543e-01 (4 -> 19)
	248	+ Excitation energies: 100 8.920987e-01 2.427544e+01 8.230512e-01 (5 -> 21)
	249	+ Excitation energies: 101 9.241457e-01 2.514749e+01 6.925673e-01 (4 -> 20)
	250	+ Excitation energies: 102 9.250515e-01 2.517213e+01 9.683518e-01 (2 -> 14)
	251	+ Excitation energies: 103 9.333116e-01 2.539691e+01 6.077819e-01 (4 -> 20)
	252	+ Excitation energies: 104 9.351207e-01 2.544613e+01 9.803456e-01 (1 -> 13)
	253	+ Excitation energies: 105 9.533635e-01 2.594255e+01 7.361026e-01 (5 -> 23)
	254	+ Excitation energies: 106 9.610519e-01 2.615176e+01 8.314173e-01 (4 -> 21)
	255	+ Excitation energies: 107 9.708783e-01 2.641915e+01 7.901319e-01 (5 -> 22)
	256	+ Excitation energies: 108 9.713962e-01 2.643325e+01 8.687173e-01 (2 -> 15)
	257	+ Excitation energies: 109 9.779473e-01 2.661151e+01 6.042679e-01 (3 -> 20)
	258	+ Excitation energies: 110 9.902775e-01 2.694704e+01 8.324909e-01 (3 -> 21)
	259	+ Excitation energies: 111 9.942365e-01 2.705477e+01 9.917740e-01 (1 -> 14)
	260	+ Excitation energies: 112 1.005258e+00 2.735469e+01 7.992138e-01 (2 -> 16)
	261	+ Excitation energies: 113 1.023562e+00 2.785277e+01 7.317853e-01 (4 -> 23)
	262	+ Excitation energies: 114 1.028780e+00 2.799475e+01 -8.170573e-01 (4 -> 22)
	263	+ Excitation energies: 115 1.039825e+00 2.829532e+01 8.002433e-01 (2 -> 17)
	264	+ Excitation energies: 116 1.042433e+00 2.836628e+01 9.585970e-01 (3 -> 22)
	265	+ Excitation energies: 117 1.062722e+00 2.891836e+01 7.861942e-01 (2 -> 18)
	266	+ Excitation energies: 118 1.083374e+00 2.948035e+01 6.891190e-01 (3 -> 23)
	267	+ Excitation energies: 119 1.087568e+00 2.959448e+01 -5.919900e-01 (1 -> 15)
	268	+ Excitation energies: 120 1.094163e+00 2.977392e+01 5.346733e-01 (3 -> 23)
	269	+ Excitation energies: 121 1.101752e+00 2.998045e+01 9.382076e-01 (1 -> 17)
	270	+ Excitation energies: 122 1.140592e+00 3.103734e+01 9.331940e-01 (1 -> 18)
	271	+ Excitation energies: 123 1.150308e+00 3.130172e+01 9.153410e-01 (2 -> 19)
	272	+ Excitation energies: 124 1.178729e+00 3.207511e+01 9.660173e-01 (2 -> 20)
	273	+ Excitation energies: 125 1.196311e+00 3.255355e+01 9.031929e-01 (2 -> 21)
	274	+ Excitation energies: 126 1.201118e+00 3.268434e+01 9.016798e-01 (1 -> 19)
	275	+ Excitation energies: 127 1.240436e+00 3.375425e+01 9.676498e-01 (1 -> 20)
	276	+ Excitation energies: 128 1.263378e+00 3.437853e+01 9.160166e-01 (2 -> 22)
	277	+ Excitation energies: 129 1.273082e+00 3.464261e+01 8.993056e-01 (1 -> 21)
	278	+ Excitation energies: 130 1.286293e+00 3.500209e+01 9.835142e-01 (2 -> 23)
	279	+ Excitation energies: 131 1.340830e+00 3.648613e+01 9.762557e-01 (1 -> 22)
	280	+ Excitation energies: 132 1.363417e+00 3.710075e+01 9.727630e-01 (1 -> 23)
	281	+ Excitation energies: 133 1.369835e+00 3.727542e+01 9.984118e-01 (0 -> 13)
	282	+ Excitation energies: 134 1.430042e+00 3.891373e+01 9.980196e-01 (0 -> 14)
	283	+ Excitation energies: 135 1.498625e+00 4.078000e+01 9.721860e-01 (0 -> 15)
	284	+ Excitation energies: 136 1.509424e+00 4.107383e+01 9.796998e-01 (0 -> 16)
	285	+ Excitation energies: 137 1.540137e+00 4.190961e+01 9.917402e-01 (0 -> 17)
	286	+ Excitation energies: 138 1.559836e+00 4.244563e+01 9.960275e-01 (0 -> 18)
	287	+ Excitation energies: 139 1.645089e+00 4.476550e+01 9.917200e-01 (0 -> 19)
	288	+ Excitation energies: 140 1.673982e+00 4.555174e+01 9.816070e-01 (0 -> 20)
	289	+ Excitation energies: 141 1.725263e+00 4.694718e+01 9.778361e-01 (0 -> 21)
	290	+ Excitation energies: 142 1.793546e+00 4.880527e+01 9.900674e-01 (0 -> 23)
	291	+ Excitation energies: 143 1.794580e+00 4.883339e+01 9.940952e-01 (0 -> 22)
	292	+
	293	+ \| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
	294	+ Total dipole moment: 0 -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01
	295	+ Total dipole moment: 1 -1.408137e+01 5.322998e+00 -1.212525e-01 1.505436e+01 -3.579127e+01 1.352971e+01 -3.081933e-01 3.826439e+01
	296	+ Total dipole moment: 2 -1.364716e+01 5.096618e+00 -1.057310e-01 1.456818e+01 -3.468763e+01 1.295431e+01 -2.687414e-01 3.702862e+01
	297	+ Total dipole moment: 3 -1.443644e+01 5.769829e+00 -1.486019e-01 1.554747e+01 -3.669377e+01 1.466544e+01 -3.777085e-01 3.951772e+01
	298	+ Total dipole moment: 4 -1.467515e+01 5.849505e+00 -1.383852e-01 1.579860e+01 -3.730052e+01 1.486796e+01 -3.517402e-01 4.015605e+01
	299	+ Total dipole moment: 5 -1.370448e+01 5.143936e+00 -1.087994e-01 1.463847e+01 -3.483333e+01 1.307458e+01 -2.765407e-01 3.720729e+01
	300	+ Total dipole moment: 6 -1.425089e+01 5.624323e+00 -1.319602e-01 1.532118e+01 -3.622217e+01 1.429561e+01 -3.354095e-01 3.894255e+01
	301	+ Total dipole moment: 7 -1.328373e+01 4.942362e+00 -9.415663e-02 1.417369e+01 -3.376389e+01 1.256223e+01 -2.393223e-01 3.602592e+01
	302	+ Total dipole moment: 8 -1.327757e+01 5.313902e+00 -9.222651e-02 1.430175e+01 -3.374823e+01 1.350659e+01 -2.344165e-01 3.635142e+01
	303	+ Total dipole moment: 9 -1.398696e+01 5.610779e+00 -1.243413e-01 1.507088e+01 -3.555132e+01 1.426118e+01 -3.160441e-01 3.830636e+01
	304	+ Total dipole moment: 10 -1.416860e+01 5.663982e+00 -1.173655e-01 1.525921e+01 -3.601299e+01 1.439641e+01 -2.983135e-01 3.878506e+01
	305	+ Total dipole moment: 11 -1.382752e+01 5.466905e+00 -1.332822e-01 1.486961e+01 -3.514607e+01 1.389549e+01 -3.387695e-01 3.779478e+01
	306	+ Total dipole moment: 12 -1.472163e+01 5.870767e+00 -1.131568e-01 1.584945e+01 -3.741865e+01 1.492200e+01 -2.876159e-01 4.028529e+01
	307	+ Total dipole moment: 13 -1.464539e+01 5.767587e+00 -9.929906e-02 1.574047e+01 -3.722488e+01 1.465975e+01 -2.523931e-01 4.000829e+01
	308	+ Total dipole moment: 14 -1.299070e+01 5.130692e+00 -8.458829e-02 1.396744e+01 -3.301907e+01 1.304092e+01 -2.150020e-01 3.550170e+01
	309	+ Total dipole moment: 15 -1.390588e+01 5.469050e+00 -1.202483e-01 1.494317e+01 -3.534523e+01 1.390094e+01 -3.056409e-01 3.798177e+01
	310	+ Total dipole moment: 16 -1.348988e+01 4.815091e+00 -1.183452e-01 1.432396e+01 -3.428786e+01 1.223874e+01 -3.008036e-01 3.640789e+01
	311	+ Total dipole moment: 17 -1.466615e+01 5.839044e+00 -1.330857e-01 1.578632e+01 -3.727764e+01 1.484137e+01 -3.382701e-01 4.012484e+01
	312	+ Total dipole moment: 18 -1.357064e+01 5.383798e+00 -1.183936e-01 1.460005e+01 -3.449313e+01 1.368425e+01 -3.009266e-01 3.710964e+01
	313	+ Total dipole moment: 19 -1.334774e+01 5.300026e+00 -9.127962e-02 1.436179e+01 -3.392659e+01 1.347132e+01 -2.320097e-01 3.650402e+01
	314	+ Total dipole moment: 20 -1.422888e+01 5.587368e+00 -1.043523e-01 1.528694e+01 -3.616621e+01 1.420168e+01 -2.652372e-01 3.885554e+01
	315	+ Total dipole moment: 21 -1.462096e+01 5.921502e+00 -1.312648e-01 1.577511e+01 -3.716279e+01 1.505096e+01 -3.336418e-01 4.009633e+01
	316	+ Total dipole moment: 22 -1.348001e+01 5.587476e+00 -1.028227e-01 1.459250e+01 -3.426277e+01 1.420195e+01 -2.613493e-01 3.709045e+01
	317	+ Total dipole moment: 23 -1.365619e+01 5.454748e+00 -9.401562e-02 1.470560e+01 -3.471059e+01 1.386459e+01 -2.389639e-01 3.737792e+01
	318	+ Total dipole moment: 24 -1.368008e+01 5.748011e+00 -9.964682e-02 1.483894e+01 -3.477131e+01 1.460999e+01 -2.532770e-01 3.771684e+01
	319	+ Total dipole moment: 25 -1.292578e+01 4.438565e+00 -1.086730e-01 1.366706e+01 -3.285407e+01 1.128171e+01 -2.762194e-01 3.473821e+01
	320	+ Total dipole moment: 26 -1.406023e+01 5.358522e+00 -1.318986e-01 1.504730e+01 -3.573755e+01 1.362001e+01 -3.352530e-01 3.824643e+01
	321	+ Total dipole moment: 27 -1.368128e+01 5.099340e+00 -1.433362e-01 1.460142e+01 -3.477436e+01 1.296123e+01 -3.643244e-01 3.711311e+01
	322	+ Total dipole moment: 28 -1.407254e+01 5.644558e+00 -1.316422e-01 1.516294e+01 -3.576883e+01 1.434704e+01 -3.346012e-01 3.854035e+01
	323	+ Total dipole moment: 29 -1.332160e+01 5.323744e+00 -9.580385e-02 1.434630e+01 -3.386013e+01 1.353161e+01 -2.435092e-01 3.646467e+01
	324	+ Total dipole moment: 30 -1.432273e+01 5.932655e+00 -1.146818e-01 1.550323e+01 -3.640476e+01 1.507931e+01 -2.914921e-01 3.940529e+01
	325	+ Total dipole moment: 31 -1.430638e+01 5.638197e+00 -1.214046e-01 1.537780e+01 -3.636321e+01 1.433087e+01 -3.085798e-01 3.908647e+01
	326	+ Total dipole moment: 32 -1.517252e+01 6.399270e+00 -1.329991e-01 1.646735e+01 -3.856470e+01 1.626533e+01 -3.380501e-01 4.185584e+01
	327	+ Total dipole moment: 33 -1.518310e+01 6.370727e+00 -1.237716e-01 1.646597e+01 -3.859161e+01 1.619278e+01 -3.145962e-01 4.185232e+01
	328	+ Total dipole moment: 34 -1.441822e+01 6.062816e+00 -1.158170e-01 1.564149e+01 -3.664746e+01 1.541014e+01 -2.943776e-01 3.975671e+01
	329	+ Total dipole moment: 35 -1.409924e+01 5.913647e+00 -1.257415e-01 1.528972e+01 -3.583670e+01 1.503100e+01 -3.196031e-01 3.886260e+01
	330	+ Total dipole moment: 36 -1.426960e+01 6.044575e+00 -1.158817e-01 1.549748e+01 -3.626971e+01 1.536378e+01 -2.945419e-01 3.939066e+01
	331	+ Total dipole moment: 37 -1.403794e+01 5.512132e+00 -1.244575e-01 1.508187e+01 -3.568090e+01 1.401044e+01 -3.163394e-01 3.833431e+01
	332	+ Total dipole moment: 38 -1.449236e+01 6.104051e+00 -1.190600e-01 1.572584e+01 -3.683591e+01 1.551495e+01 -3.026204e-01 3.997111e+01
	333	+ Total dipole moment: 39 -1.388190e+01 5.930634e+00 -1.242334e-01 1.509619e+01 -3.528427e+01 1.507417e+01 -3.157698e-01 3.837069e+01
	334	+ Total dipole moment: 40 -1.380810e+01 5.619512e+00 -1.156626e-01 1.490825e+01 -3.509669e+01 1.428338e+01 -2.939852e-01 3.789299e+01
	335	+ Total dipole moment: 41 -1.387046e+01 5.560607e+00 -1.189716e-01 1.494403e+01 -3.525519e+01 1.413366e+01 -3.023956e-01 3.798395e+01
	336	+ Total dipole moment: 42 -1.394180e+01 5.752635e+00 -1.308523e-01 1.508256e+01 -3.543652e+01 1.462174e+01 -3.325934e-01 3.833605e+01
	337	+ Total dipole moment: 43 -1.418264e+01 5.983764e+00 -1.165411e-01 1.539371e+01 -3.604868e+01 1.520922e+01 -2.962181e-01 3.912692e+01
	338	+ Total dipole moment: 44 -1.480724e+01 6.134357e+00 -1.164450e-01 1.602804e+01 -3.763625e+01 1.559198e+01 -2.959738e-01 4.073923e+01
	339	+ Total dipole moment: 45 -1.392995e+01 5.723768e+00 -1.205899e-01 1.506053e+01 -3.540640e+01 1.454837e+01 -3.065089e-01 3.828005e+01
	340	+ Total dipole moment: 46 -1.384481e+01 5.832591e+00 -1.073007e-01 1.502363e+01 -3.519001e+01 1.482497e+01 -2.727312e-01 3.818627e+01
	341	+ Total dipole moment: 47 -1.339801e+01 5.137822e+00 -1.294630e-01 1.434993e+01 -3.405435e+01 1.305904e+01 -3.290622e-01 3.647390e+01
	342	+ Total dipole moment: 48 -1.436525e+01 5.974375e+00 -1.144535e-01 1.555849e+01 -3.651282e+01 1.518535e+01 -2.909118e-01 3.954574e+01
	343	+ Total dipole moment: 49 -1.452432e+01 6.077389e+00 -1.259502e-01 1.574504e+01 -3.691715e+01 1.544719e+01 -3.201335e-01 4.001992e+01
	344	+ Total dipole moment: 50 -1.451931e+01 5.639904e+00 -1.019846e-01 1.557656e+01 -3.690442e+01 1.433521e+01 -2.592190e-01 3.959168e+01
	345	+ Total dipole moment: 51 -1.378901e+01 5.818549e+00 -1.082453e-01 1.496676e+01 -3.504817e+01 1.478928e+01 -2.751321e-01 3.804172e+01
	346	+ Total dipole moment: 52 -1.363293e+01 5.795645e+00 -1.090599e-01 1.481412e+01 -3.465145e+01 1.473106e+01 -2.772027e-01 3.765374e+01
	347	+ Total dipole moment: 53 -1.391904e+01 5.235920e+00 -1.307816e-01 1.487184e+01 -3.537869e+01 1.330838e+01 -3.324138e-01 3.780046e+01
	348	+ Total dipole moment: 54 -1.398103e+01 5.990482e+00 -1.154905e-01 1.521080e+01 -3.553625e+01 1.522629e+01 -2.935477e-01 3.866201e+01
	349	+ Total dipole moment: 55 -1.387760e+01 5.867877e+00 -1.142251e-01 1.506761e+01 -3.527335e+01 1.491466e+01 -2.903314e-01 3.829805e+01
	350	+ Total dipole moment: 56 -1.388687e+01 5.929925e+00 -1.096618e-01 1.510037e+01 -3.529691e+01 1.507237e+01 -2.787326e-01 3.838132e+01
	351	+ Total dipole moment: 57 -1.502877e+01 6.413816e+00 -1.185614e-01 1.634059e+01 -3.819933e+01 1.630230e+01 -3.013531e-01 4.153365e+01
	352	+ Total dipole moment: 58 -1.517177e+01 6.337543e+00 -1.127134e-01 1.644262e+01 -3.856279e+01 1.610843e+01 -2.864889e-01 4.179297e+01
	353	+ Total dipole moment: 59 -1.400939e+01 5.316901e+00 -9.235387e-02 1.498469e+01 -3.560833e+01 1.351422e+01 -2.347402e-01 3.808730e+01
	354	+ Total dipole moment: 60 -1.396430e+01 5.328342e+00 -1.305697e-01 1.494690e+01 -3.549371e+01 1.354330e+01 -3.318751e-01 3.799124e+01
	355	+ Total dipole moment: 61 -1.455116e+01 5.608333e+00 -1.030774e-01 1.559488e+01 -3.698537e+01 1.425496e+01 -2.619966e-01 3.963824e+01
	356	+ Total dipole moment: 62 -1.413445e+01 6.022951e+00 -1.100783e-01 1.536460e+01 -3.592621e+01 1.530882e+01 -2.797912e-01 3.905292e+01
	357	+ Total dipole moment: 63 -1.340308e+01 5.718897e+00 -9.867071e-02 1.457251e+01 -3.406723e+01 1.453599e+01 -2.507960e-01 3.703963e+01
	358	+ Total dipole moment: 64 -1.559773e+01 6.717910e+00 -1.257567e-01 1.698338e+01 -3.964548e+01 1.707523e+01 -3.196416e-01 4.316746e+01
	359	+ Total dipole moment: 65 -1.436354e+01 5.537078e+00 -1.192908e-01 1.539431e+01 -3.650850e+01 1.407385e+01 -3.032069e-01 3.912845e+01
	360	+ Total dipole moment: 66 -1.525119e+01 6.449906e+00 -1.136771e-01 1.655938e+01 -3.876466e+01 1.639403e+01 -2.889383e-01 4.208974e+01
	361	+ Total dipole moment: 67 -1.495478e+01 6.171658e+00 -1.276087e-01 1.617872e+01 -3.801126e+01 1.568679e+01 -3.243490e-01 4.112222e+01
	362	+ Total dipole moment: 68 -1.494166e+01 6.216593e+00 -1.189090e-01 1.618374e+01 -3.797793e+01 1.580101e+01 -3.022366e-01 4.113498e+01
	363	+ Total dipole moment: 69 -1.370540e+01 5.324294e+00 -1.236617e-01 1.470379e+01 -3.483567e+01 1.353301e+01 -3.143167e-01 3.737332e+01
	364	+ Total dipole moment: 70 -1.412113e+01 5.723876e+00 -1.159258e-01 1.523753e+01 -3.589233e+01 1.454864e+01 -2.946541e-01 3.872995e+01
	365	+ Total dipole moment: 71 -1.395040e+01 6.123111e+00 -1.076865e-01 1.523541e+01 -3.545839e+01 1.556340e+01 -2.737118e-01 3.872457e+01
	366	+ Total dipole moment: 72 -1.478300e+01 6.347746e+00 -1.212886e-01 1.608868e+01 -3.757464e+01 1.613436e+01 -3.082849e-01 4.089335e+01
	367	+ Total dipole moment: 73 -1.404207e+01 5.290486e+00 -9.377536e-02 1.500593e+01 -3.569140e+01 1.344708e+01 -2.383532e-01 3.814127e+01
	368	+ Total dipole moment: 74 -1.402297e+01 6.196282e+00 -1.061213e-01 1.533130e+01 -3.564283e+01 1.574938e+01 -2.697334e-01 3.896828e+01
	369	+ Total dipole moment: 75 -1.352495e+01 5.951436e+00 -9.808514e-02 1.477679e+01 -3.437700e+01 1.512705e+01 -2.493076e-01 3.755885e+01
	370	+ Total dipole moment: 76 -1.384498e+01 5.213634e+00 -1.097208e-01 1.479451e+01 -3.519043e+01 1.325174e+01 -2.788826e-01 3.760389e+01
	371	+ Total dipole moment: 77 -1.354874e+01 5.870021e+00 -1.092200e-01 1.476609e+01 -3.443747e+01 1.492011e+01 -2.776095e-01 3.753167e+01
	372	+ Total dipole moment: 78 -1.352838e+01 5.467404e+00 -1.289296e-01 1.459199e+01 -3.438572e+01 1.389676e+01 -3.277063e-01 3.708915e+01
	373	+ Total dipole moment: 79 -1.458386e+01 6.048157e+00 -1.157338e-01 1.578869e+01 -3.706849e+01 1.537289e+01 -2.941661e-01 4.013085e+01
	374	+ Total dipole moment: 80 -1.467549e+01 6.442983e+00 -1.130712e-01 1.602793e+01 -3.730137e+01 1.637643e+01 -2.873984e-01 4.073896e+01
	375	+ Total dipole moment: 81 -1.343516e+01 5.338405e+00 -1.276476e-01 1.445746e+01 -3.414877e+01 1.356887e+01 -3.244480e-01 3.674722e+01
	376	+ Total dipole moment: 82 -1.479192e+01 6.066458e+00 -1.276321e-01 1.598809e+01 -3.759732e+01 1.541940e+01 -3.244085e-01 4.063769e+01
	377	+ Total dipole moment: 83 -1.504833e+01 6.777771e+00 -1.214799e-01 1.650470e+01 -3.824904e+01 1.722738e+01 -3.087712e-01 4.195077e+01
	378	+ Total dipole moment: 84 -1.474965e+01 6.195338e+00 -1.166804e-01 1.599837e+01 -3.748987e+01 1.574698e+01 -2.965720e-01 4.066381e+01
	379	+ Total dipole moment: 85 -1.495915e+01 6.484718e+00 -1.256692e-01 1.630471e+01 -3.802237e+01 1.648251e+01 -3.194192e-01 4.144244e+01
	380	+ Total dipole moment: 86 -1.435510e+01 6.237669e+00 -1.209260e-01 1.565222e+01 -3.648703e+01 1.585458e+01 -3.073632e-01 3.978398e+01
	381	+ Total dipole moment: 87 -1.444397e+01 6.035709e+00 -1.166611e-01 1.565476e+01 -3.671291e+01 1.534124e+01 -2.965231e-01 3.979045e+01
	382	+ Total dipole moment: 88 -1.458355e+01 6.158819e+00 -1.342336e-01 1.583127e+01 -3.706769e+01 1.565416e+01 -3.411878e-01 4.023907e+01
	383	+ Total dipole moment: 89 -1.439297e+01 6.192032e+00 -1.210194e-01 1.566887e+01 -3.658328e+01 1.573858e+01 -3.076007e-01 3.982629e+01
	384	+ Total dipole moment: 90 -1.433192e+01 6.202571e+00 -1.213398e-01 1.561699e+01 -3.642811e+01 1.576537e+01 -3.084150e-01 3.969445e+01
	385	+ Total dipole moment: 91 -1.460561e+01 6.411814e+00 -1.123389e-01 1.595142e+01 -3.712377e+01 1.629721e+01 -2.855370e-01 4.054448e+01
	386	+ Total dipole moment: 92 -1.490934e+01 6.116375e+00 -1.169780e-01 1.611559e+01 -3.789578e+01 1.554628e+01 -2.973284e-01 4.096176e+01
	387	+ Total dipole moment: 93 -1.497692e+01 6.135247e+00 -1.176933e-01 1.618528e+01 -3.806754e+01 1.559425e+01 -2.991467e-01 4.113888e+01
	388	+ Total dipole moment: 94 -1.462352e+01 5.922100e+00 -1.329355e-01 1.577771e+01 -3.716928e+01 1.505248e+01 -3.378885e-01 4.010295e+01
	389	+ Total dipole moment: 95 -1.445835e+01 5.894156e+00 -1.185692e-01 1.561406e+01 -3.674946e+01 1.498145e+01 -3.013729e-01 3.968700e+01
	390	+ Total dipole moment: 96 -1.511466e+01 6.320507e+00 -1.156134e-01 1.638338e+01 -3.841765e+01 1.606513e+01 -2.938600e-01 4.164241e+01
	391	+ Total dipole moment: 97 -1.416019e+01 5.758738e+00 -1.326194e-01 1.528698e+01 -3.599163e+01 1.463726e+01 -3.370850e-01 3.885563e+01
	392	+ Total dipole moment: 98 -1.574098e+01 6.048382e+00 -1.092052e-01 1.686337e+01 -4.000959e+01 1.537346e+01 -2.775720e-01 4.286243e+01
	393	+ Total dipole moment: 99 -1.513437e+01 6.177159e+00 -1.169259e-01 1.634687e+01 -3.846773e+01 1.570078e+01 -2.971960e-01 4.154960e+01
	394	+ Total dipole moment: 100 -1.473096e+01 6.077909e+00 -1.151553e-01 1.593598e+01 -3.744237e+01 1.544851e+01 -2.926956e-01 4.050522e+01
	395	+ Total dipole moment: 101 -1.514035e+01 6.225196e+00 -1.234295e-01 1.637066e+01 -3.848294e+01 1.582287e+01 -3.137267e-01 4.161007e+01
	396	+ Total dipole moment: 102 -1.520185e+01 5.730030e+00 -1.006678e-01 1.624622e+01 -3.863926e+01 1.456429e+01 -2.558722e-01 4.129378e+01
	397	+ Total dipole moment: 103 -1.519969e+01 6.313322e+00 -1.225382e-01 1.645915e+01 -3.863377e+01 1.604687e+01 -3.114610e-01 4.183500e+01
	398	+ Total dipole moment: 104 -1.496770e+01 5.718750e+00 -1.155144e-01 1.602340e+01 -3.804410e+01 1.453561e+01 -2.936083e-01 4.072744e+01
	399	+ Total dipole moment: 105 -1.487167e+01 6.339587e+00 -1.211758e-01 1.616699e+01 -3.780002e+01 1.611363e+01 -3.079982e-01 4.109240e+01
	400	+ Total dipole moment: 106 -1.490077e+01 6.141233e+00 -1.171733e-01 1.611711e+01 -3.787398e+01 1.560946e+01 -2.978248e-01 4.096562e+01
	401	+ Total dipole moment: 107 -1.493220e+01 6.424859e+00 -1.182537e-01 1.625618e+01 -3.795388e+01 1.633037e+01 -3.005710e-01 4.131910e+01
	402	+ Total dipole moment: 108 -1.580309e+01 6.467349e+00 -1.344291e-01 1.707578e+01 -4.016746e+01 1.643836e+01 -3.416847e-01 4.340232e+01
	403	+ Total dipole moment: 109 -1.491097e+01 6.274981e+00 -1.245311e-01 1.617801e+01 -3.789992e+01 1.594941e+01 -3.165266e-01 4.112041e+01
	404	+ Total dipole moment: 110 -1.466884e+01 6.051445e+00 -1.298534e-01 1.586857e+01 -3.728447e+01 1.538124e+01 -3.300546e-01 4.033390e+01
	405	+ Total dipole moment: 111 -1.443513e+01 5.391463e+00 -1.062493e-01 1.540948e+01 -3.669045e+01 1.370374e+01 -2.700588e-01 3.916701e+01
	406	+ Total dipole moment: 112 -1.586119e+01 6.475734e+00 -1.240584e-01 1.713265e+01 -4.031513e+01 1.645968e+01 -3.153250e-01 4.354687e+01
	407	+ Total dipole moment: 113 -1.499652e+01 6.310677e+00 -1.255308e-01 1.627071e+01 -3.811735e+01 1.604014e+01 -3.190674e-01 4.135602e+01
	408	+ Total dipole moment: 114 -1.508064e+01 6.466377e+00 -1.199418e-01 1.640896e+01 -3.833117e+01 1.643590e+01 -3.048618e-01 4.170744e+01
	409	+ Total dipole moment: 115 -1.565036e+01 6.383998e+00 -1.258421e-01 1.690281e+01 -3.977925e+01 1.622651e+01 -3.198588e-01 4.296266e+01
	410	+ Total dipole moment: 116 -1.467990e+01 6.446088e+00 -1.295727e-01 1.603335e+01 -3.731259e+01 1.638433e+01 -3.293410e-01 4.075272e+01
	411	+ Total dipole moment: 117 -1.528417e+01 6.253356e+00 -1.238757e-01 1.651441e+01 -3.884850e+01 1.589445e+01 -3.148606e-01 4.197546e+01
	412	+ Total dipole moment: 118 -1.502933e+01 6.321772e+00 -1.296982e-01 1.630529e+01 -3.820075e+01 1.606835e+01 -3.296600e-01 4.144391e+01
	413	+ Total dipole moment: 119 -1.531076e+01 6.272804e+00 -1.293562e-01 1.654643e+01 -3.891608e+01 1.594388e+01 -3.287907e-01 4.205683e+01
	414	+ Total dipole moment: 120 -1.513963e+01 6.263937e+00 -1.283354e-01 1.638481e+01 -3.848112e+01 1.592134e+01 -3.261961e-01 4.164603e+01
	415	+ Total dipole moment: 121 -1.531218e+01 6.131746e+00 -1.307556e-01 1.649480e+01 -3.891969e+01 1.558535e+01 -3.323476e-01 4.192560e+01
	416	+ Total dipole moment: 122 -1.477031e+01 5.939063e+00 -1.296285e-01 1.592016e+01 -3.754240e+01 1.509560e+01 -3.294827e-01 4.046501e+01
	417	+ Total dipole moment: 123 -1.623857e+01 6.579306e+00 -1.239882e-01 1.752123e+01 -4.127433e+01 1.672293e+01 -3.151467e-01 4.453455e+01
	418	+ Total dipole moment: 124 -1.638652e+01 6.765363e+00 -1.225998e-01 1.772860e+01 -4.165039e+01 1.719584e+01 -3.116177e-01 4.506161e+01
	419	+ Total dipole moment: 125 -1.576903e+01 6.406779e+00 -1.228511e-01 1.702129e+01 -4.008089e+01 1.628441e+01 -3.122565e-01 4.326382e+01
	420	+ Total dipole moment: 126 -1.567506e+01 6.337772e+00 -1.282447e-01 1.690832e+01 -3.984204e+01 1.610901e+01 -3.259656e-01 4.297667e+01
	421	+ Total dipole moment: 127 -1.565170e+01 6.448066e+00 -1.290102e-01 1.692837e+01 -3.978265e+01 1.638935e+01 -3.279113e-01 4.302764e+01
	422	+ Total dipole moment: 128 -1.589365e+01 6.851778e+00 -1.210156e-01 1.730808e+01 -4.039763e+01 1.741548e+01 -3.075911e-01 4.399275e+01
	423	+ Total dipole moment: 129 -1.516234e+01 6.224190e+00 -1.269318e-01 1.639065e+01 -3.853884e+01 1.582032e+01 -3.226285e-01 4.166087e+01
	424	+ Total dipole moment: 130 -1.586593e+01 6.779956e+00 -1.195243e-01 1.725427e+01 -4.032717e+01 1.723293e+01 -3.038004e-01 4.385598e+01
	425	+ Total dipole moment: 131 -1.525722e+01 6.631193e+00 -1.268668e-01 1.663645e+01 -3.877999e+01 1.685482e+01 -3.224632e-01 4.228565e+01
	426	+ Total dipole moment: 132 -1.510873e+01 6.450994e+00 -1.260661e-01 1.642879e+01 -3.840258e+01 1.639679e+01 -3.204282e-01 4.175782e+01
	427	+ Total dipole moment: 133 -1.560679e+01 6.029507e+00 -1.214810e-01 1.673146e+01 -3.966852e+01 1.532548e+01 -3.087741e-01 4.252713e+01
	428	+ Total dipole moment: 134 -1.506671e+01 5.692180e+00 -1.116048e-01 1.610650e+01 -3.829577e+01 1.446808e+01 -2.836713e-01 4.093864e+01
	429	+ Total dipole moment: 135 -1.594792e+01 6.517100e+00 -1.484727e-01 1.722878e+01 -4.053558e+01 1.656482e+01 -3.773800e-01 4.379120e+01
	430	+ Total dipole moment: 136 -1.623251e+01 6.611346e+00 -1.386055e-01 1.752779e+01 -4.125894e+01 1.680437e+01 -3.523002e-01 4.455121e+01
	431	+ Total dipole moment: 137 -1.584243e+01 6.383525e+00 -1.369428e-01 1.708072e+01 -4.026746e+01 1.622531e+01 -3.480739e-01 4.341486e+01
	432	+ Total dipole moment: 138 -1.532900e+01 6.190608e+00 -1.358470e-01 1.653240e+01 -3.896244e+01 1.573496e+01 -3.452887e-01 4.202118e+01
	433	+ Total dipole moment: 139 -1.628276e+01 6.621241e+00 -1.350829e-01 1.757804e+01 -4.138666e+01 1.682952e+01 -3.433464e-01 4.467892e+01
	434	+ Total dipole moment: 140 -1.629381e+01 6.759518e+00 -1.345393e-01 1.764079e+01 -4.141473e+01 1.718098e+01 -3.419648e-01 4.483841e+01
	435	+ Total dipole moment: 141 -1.565378e+01 6.401569e+00 -1.335436e-01 1.691268e+01 -3.978796e+01 1.627117e+01 -3.394339e-01 4.298776e+01
	436	+ Total dipole moment: 142 -1.574117e+01 6.764990e+00 -1.314207e-01 1.713379e+01 -4.001006e+01 1.719489e+01 -3.340381e-01 4.354975e+01
	437	+ Total dipole moment: 143 -1.587150e+01 6.942891e+00 -1.318183e-01 1.732413e+01 -4.034133e+01 1.764707e+01 -3.350489e-01 4.403356e+01
	438	+
	439	+ \| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
	440	+ Electronic dipole moment: 0 -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01
	441	+ Electronic dipole moment: 1 -2.790229e+01 1.077324e+01 -2.341997e-01 2.991079e+01 -7.092056e+01 2.738286e+01 -5.952764e-01 7.602566e+01
	442	+ Electronic dipole moment: 2 -2.746808e+01 1.054686e+01 -2.186781e-01 2.942414e+01 -6.981692e+01 2.680746e+01 -5.558245e-01 7.478871e+01
	443	+ Electronic dipole moment: 3 -2.825736e+01 1.122007e+01 -2.615491e-01 3.040455e+01 -7.182305e+01 2.851859e+01 -6.647916e-01 7.728068e+01
	444	+ Electronic dipole moment: 4 -2.849607e+01 1.129975e+01 -2.513324e-01 3.065573e+01 -7.242980e+01 2.872110e+01 -6.388233e-01 7.791910e+01
	445	+ Electronic dipole moment: 5 -2.752541e+01 1.059418e+01 -2.217466e-01 2.949464e+01 -6.996262e+01 2.692773e+01 -5.636238e-01 7.496791e+01
	446	+ Electronic dipole moment: 6 -2.807182e+01 1.107457e+01 -2.449074e-01 3.017835e+01 -7.135146e+01 2.814875e+01 -6.224925e-01 7.670574e+01
	447	+ Electronic dipole moment: 7 -2.710466e+01 1.039261e+01 -2.071038e-01 2.902949e+01 -6.889318e+01 2.641538e+01 -5.264054e-01 7.378563e+01
	448	+ Electronic dipole moment: 8 -2.709849e+01 1.076415e+01 -2.051737e-01 2.915883e+01 -6.887751e+01 2.735974e+01 -5.214995e-01 7.411436e+01
	449	+ Electronic dipole moment: 9 -2.780788e+01 1.106102e+01 -2.372885e-01 2.992793e+01 -7.068061e+01 2.811432e+01 -6.031272e-01 7.606923e+01
	450	+ Electronic dipole moment: 10 -2.798952e+01 1.111423e+01 -2.303127e-01 3.011631e+01 -7.114227e+01 2.824955e+01 -5.853966e-01 7.654804e+01
	451	+ Electronic dipole moment: 11 -2.764845e+01 1.091715e+01 -2.462293e-01 2.972678e+01 -7.027535e+01 2.774863e+01 -6.258526e-01 7.555795e+01
	452	+ Electronic dipole moment: 12 -2.854255e+01 1.132101e+01 -2.261039e-01 3.070657e+01 -7.254794e+01 2.877515e+01 -5.746990e-01 7.804834e+01
	453	+ Electronic dipole moment: 13 -2.846631e+01 1.121783e+01 -2.122462e-01 3.059764e+01 -7.235416e+01 2.851289e+01 -5.394762e-01 7.777147e+01
	454	+ Electronic dipole moment: 14 -2.681162e+01 1.058094e+01 -1.975354e-01 2.882461e+01 -6.814835e+01 2.689406e+01 -5.020851e-01 7.326487e+01
	455	+ Electronic dipole moment: 15 -2.772680e+01 1.091929e+01 -2.331955e-01 2.980035e+01 -7.047451e+01 2.775408e+01 -5.927240e-01 7.574495e+01
	456	+ Electronic dipole moment: 16 -2.731080e+01 1.026534e+01 -2.312924e-01 2.917722e+01 -6.941714e+01 2.609189e+01 -5.878867e-01 7.416112e+01
	457	+ Electronic dipole moment: 17 -2.848707e+01 1.128929e+01 -2.460328e-01 3.064346e+01 -7.240692e+01 2.869452e+01 -6.253532e-01 7.788793e+01
	458	+ Electronic dipole moment: 18 -2.739156e+01 1.083404e+01 -2.313408e-01 2.945722e+01 -6.962242e+01 2.753739e+01 -5.880097e-01 7.487279e+01
	459	+ Electronic dipole moment: 19 -2.716867e+01 1.075027e+01 -2.042268e-01 2.921894e+01 -6.905587e+01 2.732447e+01 -5.190928e-01 7.426715e+01
	460	+ Electronic dipole moment: 20 -2.804980e+01 1.103761e+01 -2.172995e-01 3.014411e+01 -7.129550e+01 2.805482e+01 -5.523203e-01 7.661871e+01
	461	+ Electronic dipole moment: 21 -2.844188e+01 1.137175e+01 -2.442119e-01 3.063196e+01 -7.229208e+01 2.890410e+01 -6.207249e-01 7.785870e+01
	462	+ Electronic dipole moment: 22 -2.730093e+01 1.103772e+01 -2.157699e-01 2.944858e+01 -6.939206e+01 2.805509e+01 -5.484324e-01 7.485083e+01
	463	+ Electronic dipole moment: 23 -2.747712e+01 1.090499e+01 -2.069628e-01 2.956271e+01 -6.983987e+01 2.771773e+01 -5.260470e-01 7.514092e+01
	464	+ Electronic dipole moment: 24 -2.750101e+01 1.119826e+01 -2.125940e-01 2.969430e+01 -6.990060e+01 2.846313e+01 -5.403601e-01 7.547540e+01
	465	+ Electronic dipole moment: 25 -2.674671e+01 9.888810e+00 -2.216202e-01 2.851708e+01 -6.798336e+01 2.513485e+01 -5.633025e-01 7.248321e+01
	466	+ Electronic dipole moment: 26 -2.788115e+01 1.080877e+01 -2.448458e-01 2.990398e+01 -7.086684e+01 2.747315e+01 -6.223360e-01 7.600836e+01
	467	+ Electronic dipole moment: 27 -2.750221e+01 1.054958e+01 -2.562834e-01 2.945727e+01 -6.990365e+01 2.681437e+01 -6.514075e-01 7.487293e+01
	468	+ Electronic dipole moment: 28 -2.789346e+01 1.109480e+01 -2.445894e-01 3.001999e+01 -7.089812e+01 2.820018e+01 -6.216843e-01 7.630321e+01
	469	+ Electronic dipole moment: 29 -2.714252e+01 1.077399e+01 -2.087510e-01 2.920340e+01 -6.898942e+01 2.738475e+01 -5.305922e-01 7.422766e+01
	470	+ Electronic dipole moment: 30 -2.814365e+01 1.138290e+01 -2.276290e-01 3.035931e+01 -7.153405e+01 2.893245e+01 -5.785752e-01 7.716567e+01
	471	+ Electronic dipole moment: 31 -2.812731e+01 1.108844e+01 -2.343518e-01 3.023498e+01 -7.149250e+01 2.818401e+01 -5.956629e-01 7.684966e+01
	472	+ Electronic dipole moment: 32 -2.899344e+01 1.184951e+01 -2.459463e-01 3.132237e+01 -7.369399e+01 3.011847e+01 -6.251332e-01 7.961355e+01
	473	+ Electronic dipole moment: 33 -2.900403e+01 1.182097e+01 -2.367188e-01 3.132132e+01 -7.372089e+01 3.004592e+01 -6.016793e-01 7.961086e+01
	474	+ Electronic dipole moment: 34 -2.823914e+01 1.151306e+01 -2.287642e-01 3.049675e+01 -7.177675e+01 2.926329e+01 -5.814607e-01 7.751503e+01
	475	+ Electronic dipole moment: 35 -2.792016e+01 1.136389e+01 -2.386887e-01 3.014515e+01 -7.096598e+01 2.888414e+01 -6.066862e-01 7.662136e+01
	476	+ Electronic dipole moment: 36 -2.809052e+01 1.149482e+01 -2.288288e-01 3.035228e+01 -7.139900e+01 2.921692e+01 -5.816250e-01 7.714781e+01
	477	+ Electronic dipole moment: 37 -2.785887e+01 1.096238e+01 -2.374046e-01 2.993905e+01 -7.081019e+01 2.786359e+01 -6.034225e-01 7.609748e+01
	478	+ Electronic dipole moment: 38 -2.831328e+01 1.155430e+01 -2.320071e-01 3.058100e+01 -7.196519e+01 2.936810e+01 -5.897034e-01 7.772916e+01
	479	+ Electronic dipole moment: 39 -2.770282e+01 1.138088e+01 -2.371805e-01 2.995041e+01 -7.041356e+01 2.892731e+01 -6.028529e-01 7.612635e+01
	480	+ Electronic dipole moment: 40 -2.762902e+01 1.106976e+01 -2.286098e-01 2.976499e+01 -7.022598e+01 2.813652e+01 -5.810682e-01 7.565507e+01
	481	+ Electronic dipole moment: 41 -2.769138e+01 1.101085e+01 -2.319187e-01 2.980109e+01 -7.038448e+01 2.798680e+01 -5.894787e-01 7.574684e+01
	482	+ Electronic dipole moment: 42 -2.776272e+01 1.120288e+01 -2.437995e-01 2.993881e+01 -7.056581e+01 2.847488e+01 -6.196765e-01 7.609689e+01
	483	+ Electronic dipole moment: 43 -2.800356e+01 1.143401e+01 -2.294883e-01 3.024878e+01 -7.117797e+01 2.906236e+01 -5.833012e-01 7.688475e+01
	484	+ Electronic dipole moment: 44 -2.862816e+01 1.158460e+01 -2.293922e-01 3.088409e+01 -7.276554e+01 2.944513e+01 -5.830569e-01 7.849955e+01
	485	+ Electronic dipole moment: 45 -2.775087e+01 1.117401e+01 -2.335370e-01 2.991695e+01 -7.053569e+01 2.840151e+01 -5.935920e-01 7.604131e+01
	486	+ Electronic dipole moment: 46 -2.766574e+01 1.128284e+01 -2.202478e-01 2.987882e+01 -7.031930e+01 2.867811e+01 -5.598142e-01 7.594440e+01
	487	+ Electronic dipole moment: 47 -2.721893e+01 1.058807e+01 -2.424102e-01 2.920678e+01 -6.918363e+01 2.691219e+01 -6.161453e-01 7.423625e+01
	488	+ Electronic dipole moment: 48 -2.818617e+01 1.142462e+01 -2.274007e-01 3.041437e+01 -7.164211e+01 2.903849e+01 -5.779949e-01 7.730562e+01
	489	+ Electronic dipole moment: 49 -2.834524e+01 1.152763e+01 -2.388973e-01 3.060059e+01 -7.204643e+01 2.930033e+01 -6.072166e-01 7.777896e+01
	490	+ Electronic dipole moment: 50 -2.834023e+01 1.109015e+01 -2.149318e-01 3.043364e+01 -7.203370e+01 2.818835e+01 -5.463021e-01 7.735461e+01
	491	+ Electronic dipole moment: 51 -2.760993e+01 1.126879e+01 -2.211924e-01 2.982185e+01 -7.017746e+01 2.864242e+01 -5.622152e-01 7.579960e+01
	492	+ Electronic dipole moment: 52 -2.745385e+01 1.124589e+01 -2.220071e-01 2.966872e+01 -6.978073e+01 2.858420e+01 -5.642858e-01 7.541038e+01
	493	+ Electronic dipole moment: 53 -2.773997e+01 1.068616e+01 -2.437288e-01 2.972809e+01 -7.050797e+01 2.716153e+01 -6.194969e-01 7.556128e+01
	494	+ Electronic dipole moment: 54 -2.780196e+01 1.144073e+01 -2.284377e-01 3.006478e+01 -7.066554e+01 2.907943e+01 -5.806308e-01 7.641707e+01
	495	+ Electronic dipole moment: 55 -2.769852e+01 1.131812e+01 -2.271723e-01 2.992256e+01 -7.040264e+01 2.876780e+01 -5.774144e-01 7.605558e+01
	496	+ Electronic dipole moment: 56 -2.770779e+01 1.138017e+01 -2.226090e-01 2.995462e+01 -7.042619e+01 2.892551e+01 -5.658157e-01 7.613708e+01
	497	+ Electronic dipole moment: 57 -2.884969e+01 1.186406e+01 -2.315086e-01 3.119478e+01 -7.332861e+01 3.015544e+01 -5.884362e-01 7.928923e+01
	498	+ Electronic dipole moment: 58 -2.899269e+01 1.178779e+01 -2.256606e-01 3.129822e+01 -7.369208e+01 2.996157e+01 -5.735720e-01 7.955217e+01
	499	+ Electronic dipole moment: 59 -2.783031e+01 1.076715e+01 -2.053010e-01 2.984125e+01 -7.073762e+01 2.736736e+01 -5.218233e-01 7.584890e+01
	500	+ Electronic dipole moment: 60 -2.778522e+01 1.077859e+01 -2.435168e-01 2.980362e+01 -7.062299e+01 2.739644e+01 -6.189582e-01 7.575325e+01
	501	+ Electronic dipole moment: 61 -2.837208e+01 1.105858e+01 -2.160245e-01 3.045183e+01 -7.211466e+01 2.810810e+01 -5.490797e-01 7.740085e+01
	502	+ Electronic dipole moment: 62 -2.795538e+01 1.147320e+01 -2.230255e-01 3.021899e+01 -7.105549e+01 2.916196e+01 -5.668743e-01 7.680901e+01
	503	+ Electronic dipole moment: 63 -2.722400e+01 1.116914e+01 -2.116179e-01 2.942687e+01 -6.919652e+01 2.838913e+01 -5.378791e-01 7.479565e+01
	504	+ Electronic dipole moment: 64 -2.941865e+01 1.216815e+01 -2.387038e-01 3.183674e+01 -7.477477e+01 3.092837e+01 -6.067247e-01 8.092094e+01
	505	+ Electronic dipole moment: 65 -2.818447e+01 1.098732e+01 -2.322379e-01 3.025127e+01 -7.163778e+01 2.792700e+01 -5.902900e-01 7.689107e+01
	506	+ Electronic dipole moment: 66 -2.907211e+01 1.190015e+01 -2.266242e-01 3.141421e+01 -7.389394e+01 3.024717e+01 -5.760214e-01 7.984697e+01
	507	+ Electronic dipole moment: 67 -2.877570e+01 1.162190e+01 -2.405558e-01 3.103494e+01 -7.314055e+01 2.953994e+01 -6.114321e-01 7.888296e+01
	508	+ Electronic dipole moment: 68 -2.876259e+01 1.166684e+01 -2.318561e-01 3.103958e+01 -7.310722e+01 2.965415e+01 -5.893197e-01 7.889475e+01
	509	+ Electronic dipole moment: 69 -2.752633e+01 1.077454e+01 -2.366089e-01 2.956087e+01 -6.996495e+01 2.738615e+01 -6.013998e-01 7.513626e+01
	510	+ Electronic dipole moment: 70 -2.794205e+01 1.117412e+01 -2.288730e-01 3.009437e+01 -7.102161e+01 2.840179e+01 -5.817372e-01 7.649228e+01
	511	+ Electronic dipole moment: 71 -2.777132e+01 1.157336e+01 -2.206336e-01 3.008717e+01 -7.058768e+01 2.941654e+01 -5.607949e-01 7.647397e+01
	512	+ Electronic dipole moment: 72 -2.860392e+01 1.179799e+01 -2.342357e-01 3.094239e+01 -7.270392e+01 2.998751e+01 -5.953680e-01 7.864773e+01
	513	+ Electronic dipole moment: 73 -2.786300e+01 1.074073e+01 -2.067225e-01 2.986223e+01 -7.082069e+01 2.730022e+01 -5.254363e-01 7.590222e+01
	514	+ Electronic dipole moment: 74 -2.784389e+01 1.164653e+01 -2.190684e-01 3.018231e+01 -7.077212e+01 2.960252e+01 -5.568165e-01 7.671579e+01
	515	+ Electronic dipole moment: 75 -2.734587e+01 1.140168e+01 -2.110323e-01 2.962836e+01 -6.950628e+01 2.898019e+01 -5.363907e-01 7.530778e+01
	516	+ Electronic dipole moment: 76 -2.766590e+01 1.066388e+01 -2.226680e-01 2.965080e+01 -7.031972e+01 2.710488e+01 -5.659657e-01 7.536483e+01
	517	+ Electronic dipole moment: 77 -2.736966e+01 1.132027e+01 -2.221671e-01 2.961919e+01 -6.956676e+01 2.877325e+01 -5.646926e-01 7.528448e+01
	518	+ Electronic dipole moment: 78 -2.734930e+01 1.091765e+01 -2.418767e-01 2.944890e+01 -6.951500e+01 2.774990e+01 -6.147894e-01 7.485166e+01
	519	+ Electronic dipole moment: 79 -2.840479e+01 1.149840e+01 -2.286810e-01 3.064470e+01 -7.219778e+01 2.922603e+01 -5.812492e-01 7.789106e+01
	520	+ Electronic dipole moment: 80 -2.849641e+01 1.189323e+01 -2.260183e-01 3.087953e+01 -7.243066e+01 3.022957e+01 -5.744814e-01 7.848795e+01
	521	+ Electronic dipole moment: 81 -2.725608e+01 1.078865e+01 -2.405948e-01 2.931461e+01 -6.927805e+01 2.742202e+01 -6.115311e-01 7.451033e+01
	522	+ Electronic dipole moment: 82 -2.861284e+01 1.151670e+01 -2.405793e-01 3.084456e+01 -7.272661e+01 2.927254e+01 -6.114916e-01 7.839908e+01
	523	+ Electronic dipole moment: 83 -2.886925e+01 1.222802e+01 -2.344271e-01 3.135304e+01 -7.337833e+01 3.108052e+01 -5.958543e-01 7.969149e+01
	524	+ Electronic dipole moment: 84 -2.857057e+01 1.164558e+01 -2.296275e-01 3.085368e+01 -7.261916e+01 2.960012e+01 -5.836551e-01 7.842225e+01
	525	+ Electronic dipole moment: 85 -2.878007e+01 1.193496e+01 -2.386163e-01 3.115755e+01 -7.315166e+01 3.033565e+01 -6.065023e-01 7.919460e+01
	526	+ Electronic dipole moment: 86 -2.817602e+01 1.168791e+01 -2.338731e-01 3.050492e+01 -7.161632e+01 2.970772e+01 -5.944463e-01 7.753579e+01
	527	+ Electronic dipole moment: 87 -2.826489e+01 1.148595e+01 -2.296083e-01 3.051039e+01 -7.184220e+01 2.919439e+01 -5.836062e-01 7.754969e+01
	528	+ Electronic dipole moment: 88 -2.840447e+01 1.160906e+01 -2.471808e-01 3.068624e+01 -7.219698e+01 2.950730e+01 -6.282709e-01 7.799667e+01
	529	+ Electronic dipole moment: 89 -2.821389e+01 1.164228e+01 -2.339666e-01 3.052246e+01 -7.171256e+01 2.959172e+01 -5.946838e-01 7.758038e+01
	530	+ Electronic dipole moment: 90 -2.815284e+01 1.165282e+01 -2.342869e-01 3.047007e+01 -7.155740e+01 2.961851e+01 -5.954981e-01 7.744722e+01
	531	+ Electronic dipole moment: 91 -2.842654e+01 1.186206e+01 -2.252860e-01 3.080304e+01 -7.225306e+01 3.015035e+01 -5.726201e-01 7.829353e+01
	532	+ Electronic dipole moment: 92 -2.873027e+01 1.156662e+01 -2.299251e-01 3.097205e+01 -7.302507e+01 2.939942e+01 -5.844115e-01 7.872311e+01
	533	+ Electronic dipole moment: 93 -2.879784e+01 1.158549e+01 -2.306405e-01 3.104178e+01 -7.319682e+01 2.944739e+01 -5.862297e-01 7.890036e+01
	534	+ Electronic dipole moment: 94 -2.844444e+01 1.137234e+01 -2.458827e-01 3.063457e+01 -7.229857e+01 2.890562e+01 -6.249716e-01 7.786532e+01
	535	+ Electronic dipole moment: 95 -2.827927e+01 1.134440e+01 -2.315163e-01 3.047074e+01 -7.187875e+01 2.883460e+01 -5.884560e-01 7.744892e+01
	536	+ Electronic dipole moment: 96 -2.893559e+01 1.177075e+01 -2.285605e-01 3.123893e+01 -7.354694e+01 2.991827e+01 -5.809430e-01 7.940146e+01
	537	+ Electronic dipole moment: 97 -2.798112e+01 1.120898e+01 -2.455666e-01 3.014373e+01 -7.112092e+01 2.849040e+01 -6.241680e-01 7.661773e+01
	538	+ Electronic dipole moment: 98 -2.956190e+01 1.149863e+01 -2.221523e-01 3.172024e+01 -7.513888e+01 2.922660e+01 -5.646550e-01 8.062483e+01
	539	+ Electronic dipole moment: 99 -2.895529e+01 1.162740e+01 -2.298731e-01 3.120349e+01 -7.359702e+01 2.955392e+01 -5.842791e-01 7.931139e+01
	540	+ Electronic dipole moment: 100 -2.855188e+01 1.152815e+01 -2.281024e-01 3.079221e+01 -7.257166e+01 2.930165e+01 -5.797787e-01 7.826601e+01
	541	+ Electronic dipole moment: 101 -2.896127e+01 1.167544e+01 -2.363767e-01 3.122702e+01 -7.361222e+01 2.967602e+01 -6.008097e-01 7.937119e+01
	542	+ Electronic dipole moment: 102 -2.902277e+01 1.118027e+01 -2.136150e-01 3.110250e+01 -7.376855e+01 2.841743e+01 -5.429553e-01 7.905469e+01
	543	+ Electronic dipole moment: 103 -2.902061e+01 1.176357e+01 -2.354853e-01 3.131506e+01 -7.376305e+01 2.990001e+01 -5.985441e-01 7.959495e+01
	544	+ Electronic dipole moment: 104 -2.878862e+01 1.116899e+01 -2.284615e-01 3.088014e+01 -7.317339e+01 2.838876e+01 -5.806913e-01 7.848951e+01
	545	+ Electronic dipole moment: 105 -2.869259e+01 1.178983e+01 -2.341229e-01 3.102128e+01 -7.292930e+01 2.996677e+01 -5.950812e-01 7.884824e+01
	546	+ Electronic dipole moment: 106 -2.872169e+01 1.159148e+01 -2.301204e-01 3.097339e+01 -7.300327e+01 2.946260e+01 -5.849079e-01 7.872652e+01
	547	+ Electronic dipole moment: 107 -2.875312e+01 1.187510e+01 -2.312009e-01 3.110970e+01 -7.308316e+01 3.018351e+01 -5.876541e-01 7.907299e+01
	548	+ Electronic dipole moment: 108 -2.962401e+01 1.191759e+01 -2.473762e-01 3.193231e+01 -7.529674e+01 3.029151e+01 -6.287678e-01 8.116385e+01
	549	+ Electronic dipole moment: 109 -2.873189e+01 1.172523e+01 -2.374783e-01 3.103319e+01 -7.302921e+01 2.980256e+01 -6.036097e-01 7.887853e+01
	550	+ Electronic dipole moment: 110 -2.848976e+01 1.150169e+01 -2.428006e-01 3.072481e+01 -7.241376e+01 2.923439e+01 -6.171377e-01 7.809470e+01
	551	+ Electronic dipole moment: 111 -2.825605e+01 1.084171e+01 -2.191964e-01 3.026541e+01 -7.181974e+01 2.755688e+01 -5.571419e-01 7.692702e+01
	552	+ Electronic dipole moment: 112 -2.968211e+01 1.192598e+01 -2.370055e-01 3.198926e+01 -7.544441e+01 3.031282e+01 -6.024081e-01 8.130861e+01
	553	+ Electronic dipole moment: 113 -2.881744e+01 1.176092e+01 -2.384779e-01 3.112589e+01 -7.324664e+01 2.989329e+01 -6.061505e-01 7.911413e+01
	554	+ Electronic dipole moment: 114 -2.890156e+01 1.191662e+01 -2.328890e-01 3.126276e+01 -7.346046e+01 3.028904e+01 -5.919449e-01 7.946204e+01
	555	+ Electronic dipole moment: 115 -2.947128e+01 1.183424e+01 -2.387893e-01 3.175945e+01 -7.490853e+01 3.007965e+01 -6.069419e-01 8.072448e+01
	556	+ Electronic dipole moment: 116 -2.850082e+01 1.189633e+01 -2.425198e-01 3.088492e+01 -7.244188e+01 3.023747e+01 -6.164240e-01 7.850166e+01
	557	+ Electronic dipole moment: 117 -2.910510e+01 1.170360e+01 -2.368228e-01 3.137096e+01 -7.397779e+01 2.974759e+01 -6.019437e-01 7.973704e+01
	558	+ Electronic dipole moment: 118 -2.885025e+01 1.177202e+01 -2.426454e-01 3.116049e+01 -7.333004e+01 2.992149e+01 -6.167431e-01 7.920209e+01
	559	+ Electronic dipole moment: 119 -2.913168e+01 1.172305e+01 -2.423034e-01 3.140292e+01 -7.404537e+01 2.979702e+01 -6.158738e-01 7.981828e+01
	560	+ Electronic dipole moment: 120 -2.896056e+01 1.171418e+01 -2.412826e-01 3.124090e+01 -7.361040e+01 2.977448e+01 -6.132792e-01 7.940647e+01
	561	+ Electronic dipole moment: 121 -2.913310e+01 1.158199e+01 -2.437027e-01 3.135187e+01 -7.404897e+01 2.943849e+01 -6.194306e-01 7.968851e+01
	562	+ Electronic dipole moment: 122 -2.859124e+01 1.138931e+01 -2.425756e-01 3.077717e+01 -7.267169e+01 2.894874e+01 -6.165658e-01 7.822777e+01
	563	+ Electronic dipole moment: 123 -3.005949e+01 1.202955e+01 -2.369354e-01 3.237806e+01 -7.640361e+01 3.057607e+01 -6.022298e-01 8.229685e+01
	564	+ Electronic dipole moment: 124 -3.020744e+01 1.221561e+01 -2.355470e-01 3.258475e+01 -7.677968e+01 3.104898e+01 -5.987008e-01 8.282220e+01
	565	+ Electronic dipole moment: 125 -2.958996e+01 1.185702e+01 -2.357983e-01 3.187805e+01 -7.521018e+01 3.013755e+01 -5.993396e-01 8.102594e+01
	566	+ Electronic dipole moment: 126 -2.949598e+01 1.178802e+01 -2.411919e-01 3.176521e+01 -7.497132e+01 2.996216e+01 -6.130487e-01 8.073912e+01
	567	+ Electronic dipole moment: 127 -2.947262e+01 1.189831e+01 -2.419574e-01 3.178464e+01 -7.491194e+01 3.024250e+01 -6.149944e-01 8.078852e+01
	568	+ Electronic dipole moment: 128 -2.971457e+01 1.230202e+01 -2.339628e-01 3.216131e+01 -7.552691e+01 3.126863e+01 -5.946742e-01 8.174592e+01
	569	+ Electronic dipole moment: 129 -2.898326e+01 1.167443e+01 -2.398789e-01 3.124707e+01 -7.366812e+01 2.967346e+01 -6.097116e-01 7.942215e+01
	570	+ Electronic dipole moment: 130 -2.968685e+01 1.223020e+01 -2.324714e-01 3.210827e+01 -7.545646e+01 3.108608e+01 -5.908835e-01 8.161109e+01
	571	+ Electronic dipole moment: 131 -2.907814e+01 1.208144e+01 -2.398139e-01 3.148900e+01 -7.390928e+01 3.070796e+01 -6.095463e-01 8.003706e+01
	572	+ Electronic dipole moment: 132 -2.892965e+01 1.190124e+01 -2.390133e-01 3.128293e+01 -7.353186e+01 3.024994e+01 -6.075113e-01 7.951329e+01
	573	+ Electronic dipole moment: 133 -2.942772e+01 1.147975e+01 -2.344282e-01 3.158845e+01 -7.479781e+01 2.917862e+01 -5.958572e-01 8.028984e+01
	574	+ Electronic dipole moment: 134 -2.888764e+01 1.114242e+01 -2.245520e-01 3.096287e+01 -7.342506e+01 2.832122e+01 -5.707544e-01 7.869979e+01
	575	+ Electronic dipole moment: 135 -2.976884e+01 1.196734e+01 -2.614198e-01 3.208535e+01 -7.566487e+01 3.041796e+01 -6.644631e-01 8.155285e+01
	576	+ Electronic dipole moment: 136 -3.005343e+01 1.206159e+01 -2.515527e-01 3.238447e+01 -7.638822e+01 3.065751e+01 -6.393832e-01 8.231314e+01
	577	+ Electronic dipole moment: 137 -2.966336e+01 1.183377e+01 -2.498899e-01 3.193768e+01 -7.539674e+01 3.007845e+01 -6.351570e-01 8.117749e+01
	578	+ Electronic dipole moment: 138 -2.914992e+01 1.164085e+01 -2.487942e-01 3.138932e+01 -7.409172e+01 2.958810e+01 -6.323718e-01 7.978370e+01
	579	+ Electronic dipole moment: 139 -3.010368e+01 1.207149e+01 -2.480300e-01 3.243477e+01 -7.651594e+01 3.068266e+01 -6.304295e-01 8.244097e+01
	580	+ Electronic dipole moment: 140 -3.011473e+01 1.220976e+01 -2.474864e-01 3.249671e+01 -7.654402e+01 3.103413e+01 -6.290479e-01 8.259842e+01
	581	+ Electronic dipole moment: 141 -2.947471e+01 1.185181e+01 -2.464907e-01 3.176924e+01 -7.491725e+01 3.012431e+01 -6.265170e-01 8.074937e+01
	582	+ Electronic dipole moment: 142 -2.956209e+01 1.221523e+01 -2.443678e-01 3.198732e+01 -7.513935e+01 3.104804e+01 -6.211212e-01 8.130368e+01
	583	+ Electronic dipole moment: 143 -2.969242e+01 1.239314e+01 -2.447655e-01 3.217592e+01 -7.547062e+01 3.150021e+01 -6.221319e-01 8.178304e+01
	584	+
	585	+ \| from and to eigenstates \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
	586	+ Transition dipole moment: 0 -> 1 -4.390327e-01 -1.110962e+00 8.051996e-03 1.194592e+00 -1.115910e+00 -2.823783e+00 2.046614e-02 3.036351e+00
	587	+ Transition dipole moment: 0 -> 2 -1.847626e-01 -7.917816e-02 -3.884132e-03 2.010510e-01 -4.696199e-01 -2.012508e-01 -9.872481e-03 5.110207e-01
	588	+ Transition dipole moment: 0 -> 3 -5.894386e-02 4.507354e-02 1.557564e-02 7.581954e-02 -1.498204e-01 1.145655e-01 3.958933e-02 1.927141e-01
	589	+ Transition dipole moment: 0 -> 4 1.121031e-01 -4.670680e-02 6.515594e-04 1.214457e-01 2.849377e-01 -1.187169e-01 1.656099e-03 3.086842e-01
	590	+ Transition dipole moment: 0 -> 5 -1.488280e+00 4.637667e-01 -1.842741e-03 1.558865e+00 -3.782832e+00 1.178778e+00 -4.683782e-03 3.962241e+00
	591	+ Transition dipole moment: 0 -> 6 3.350323e-02 9.219506e-02 3.361347e-03 9.815139e-02 8.515673e-02 2.343365e-01 8.543694e-03 2.494760e-01
	592	+ Transition dipole moment: 0 -> 7 2.316835e-01 5.368914e-01 -6.322453e-03 5.847817e-01 5.888809e-01 1.364642e+00 -1.607008e-02 1.486367e+00
	593	+ Transition dipole moment: 0 -> 8 3.329667e-02 -4.226323e-02 1.314315e-01 1.420179e-01 8.463171e-02 -1.074224e-01 3.340655e-01 3.609735e-01
	594	+ Transition dipole moment: 0 -> 9 1.625259e-02 -1.364170e-01 5.061204e-02 1.464081e-01 4.130996e-02 -3.467375e-01 1.286430e-01 3.721323e-01
	595	+ Transition dipole moment: 0 -> 10 7.783510e-03 3.725520e-02 2.620195e-02 4.620687e-02 1.978371e-02 9.469329e-02 6.659873e-02 1.174462e-01
	596	+ Transition dipole moment: 0 -> 11 9.997143e-03 1.419670e-02 -1.852770e-05 1.736345e-02 2.541021e-02 3.608441e-02 -4.709274e-05 4.413350e-02
	597	+ Transition dipole moment: 0 -> 12 5.068552e-02 -3.440484e-02 1.314008e-03 6.127350e-02 1.288298e-01 -8.744841e-02 3.339875e-03 1.557417e-01
	598	+ Transition dipole moment: 0 -> 13 3.955004e-02 4.787036e-03 1.290808e-01 1.350888e-01 1.005262e-01 1.216743e-02 3.280908e-01 3.433615e-01
	599	+ Transition dipole moment: 0 -> 14 5.898056e-02 -5.830725e-02 2.688306e-05 8.293638e-02 1.499137e-01 -1.482023e-01 6.832994e-05 2.108033e-01
	600	+ Transition dipole moment: 0 -> 15 1.677198e-01 -8.509899e-02 -1.117729e-03 1.880772e-01 4.263014e-01 -2.163001e-01 -2.840985e-03 4.780446e-01
	601	+ Transition dipole moment: 0 -> 16 -7.504541e-01 3.978022e-01 3.795934e-03 8.493776e-01 -1.907464e+00 1.011112e+00 9.648305e-03 2.158903e+00
	602	+ Transition dipole moment: 0 -> 17 2.616639e-02 -1.754292e-02 -1.876103e-04 3.150348e-02 6.650833e-02 -4.458967e-02 -4.768579e-04 8.007386e-02
	603	+ Transition dipole moment: 0 -> 18 1.302608e-02 -1.990333e-03 2.462012e-02 2.792473e-02 3.310899e-02 -5.058922e-03 6.257812e-02 7.097760e-02
	604	+ Transition dipole moment: 0 -> 19 -7.132744e-03 3.685279e-02 3.435273e-05 3.753672e-02 -1.812963e-02 9.367048e-02 8.731595e-05 9.540885e-02
	605	+ Transition dipole moment: 0 -> 20 -2.759875e-02 2.006096e-02 2.304991e-01 2.330106e-01 -7.014903e-02 5.098989e-02 5.858703e-01 5.922541e-01
	606	+ Transition dipole moment: 0 -> 21 -6.245775e-03 -1.495687e-03 1.618569e-02 1.741330e-02 -1.587518e-02 -3.801657e-03 4.113992e-02 4.426022e-02
	607	+ Transition dipole moment: 0 -> 22 -1.640704e-01 -5.828930e-01 -6.492647e-04 6.055442e-01 -4.170255e-01 -1.481567e+00 -1.650267e-03 1.539140e+00
	608	+ Transition dipole moment: 0 -> 23 -3.101940e-01 -2.695392e-01 4.791599e-04 4.109403e-01 -7.884346e-01 -6.851005e-01 1.217903e-03 1.044506e+00
	609	+ Transition dipole moment: 0 -> 24 -7.071697e-01 2.945913e-01 -1.035926e-02 7.661464e-01 -1.797447e+00 7.487764e-01 -2.633062e-02 1.947350e+00
	610	+ Transition dipole moment: 0 -> 25 -1.525947e-02 -7.486913e-03 2.880811e-02 3.344865e-02 -3.878570e-02 -1.902984e-02 7.322292e-02 8.501801e-02
	611	+ Transition dipole moment: 0 -> 26 1.364359e-03 -8.803123e-02 2.412729e-05 8.804181e-02 3.467856e-03 -2.237531e-01 6.132546e-05 2.237800e-01
	612	+ Transition dipole moment: 0 -> 27 6.482512e-02 -6.827754e-02 -1.609702e-03 9.416321e-02 1.647691e-01 -1.735442e-01 -4.091455e-03 2.393391e-01
	613	+ Transition dipole moment: 0 -> 28 8.254371e-03 4.783853e-02 8.805814e-03 4.933763e-02 2.098052e-02 1.215934e-01 2.238215e-02 1.254038e-01
	614	+ Transition dipole moment: 0 -> 29 1.389600e-01 3.169844e-01 -2.215550e-01 4.109448e-01 3.532013e-01 8.056941e-01 -5.631367e-01 1.044518e+00
	615	+ Transition dipole moment: 0 -> 30 2.870780e-01 7.292749e-01 1.092480e-01 7.913222e-01 7.296796e-01 1.853632e+00 2.776807e-01 2.011341e+00
	616	+ Transition dipole moment: 0 -> 31 5.561413e-02 -4.417401e-02 2.924065e-02 7.680684e-02 1.413571e-01 -1.122792e-01 7.432234e-02 1.952236e-01
	617	+ Transition dipole moment: 0 -> 32 -1.098318e+00 5.245895e-01 3.216950e-03 1.217172e+00 -2.791646e+00 1.333374e+00 8.176672e-03 3.093742e+00
	618	+ Transition dipole moment: 0 -> 33 2.587917e-01 -1.018752e-01 6.936152e-04 2.781226e-01 6.577831e-01 -2.589410e-01 1.762994e-03 7.069174e-01
	619	+ Transition dipole moment: 0 -> 34 -9.998893e-02 -2.637267e-01 9.756272e-03 2.822140e-01 -2.541466e-01 -6.703265e-01 2.479798e-02 7.173165e-01
	620	+ Transition dipole moment: 0 -> 35 -5.578548e-02 4.710682e-02 -6.867287e-04 7.301742e-02 -1.417926e-01 1.197336e-01 -1.745491e-03 1.855918e-01
	621	+ Transition dipole moment: 0 -> 36 9.681237e-02 2.339063e-01 -1.204247e-02 2.534360e-01 2.460726e-01 5.945307e-01 -3.060892e-02 6.441703e-01
	622	+ Transition dipole moment: 0 -> 37 2.056277e-02 2.317612e-01 5.312698e-04 2.326722e-01 5.226535e-02 5.890783e-01 1.350353e-03 5.913939e-01
	623	+ Transition dipole moment: 0 -> 38 4.440388e-01 1.089859e+00 3.108086e-03 1.176849e+00 1.128634e+00 2.770147e+00 7.899967e-03 2.991253e+00
	624	+ Transition dipole moment: 0 -> 39 6.471164e-01 -1.853307e-01 1.345480e-02 6.732668e-01 1.644806e+00 -4.710636e-01 3.419869e-02 1.711274e+00
	625	+ Transition dipole moment: 0 -> 40 2.876442e-01 -1.312651e-01 -3.175038e-03 3.161958e-01 7.311188e-01 -3.336427e-01 -8.070144e-03 8.036898e-01
	626	+ Transition dipole moment: 0 -> 41 -2.747080e-01 1.059762e-01 1.962583e-03 2.944475e-01 -6.982383e-01 2.693647e-01 4.988390e-03 7.484110e-01
	627	+ Transition dipole moment: 0 -> 42 5.202721e-03 1.798673e-02 -2.121886e-02 2.829896e-02 1.322400e-02 4.571772e-02 -5.393297e-02 7.192879e-02
	628	+ Transition dipole moment: 0 -> 43 6.635615e-01 3.930531e-02 -5.421298e-03 6.647467e-01 1.686605e+00 9.990416e-02 -1.377957e-02 1.689618e+00
	629	+ Transition dipole moment: 0 -> 44 -2.036008e-01 -5.606420e-01 7.856920e-03 5.965186e-01 -5.175017e-01 -1.425010e+00 1.997030e-02 1.516199e+00
	630	+ Transition dipole moment: 0 -> 45 2.907854e-02 -9.526527e-03 -2.405384e-04 3.060023e-02 7.391028e-02 -2.421402e-02 -6.113877e-04 7.777803e-02
	631	+ Transition dipole moment: 0 -> 46 -1.756428e-01 2.353071e-01 -1.533702e-03 2.936362e-01 -4.464397e-01 5.980911e-01 -3.898283e-03 7.463488e-01
	632	+ Transition dipole moment: 0 -> 47 1.401172e-01 4.181391e-01 -2.860990e-02 4.419182e-01 3.561425e-01 1.062804e+00 -7.271914e-02 1.123244e+00
	633	+ Transition dipole moment: 0 -> 48 1.639447e-03 -3.066075e-01 3.340109e-04 3.066120e-01 4.167060e-03 -7.793186e-01 8.489713e-04 7.793302e-01
	634	+ Transition dipole moment: 0 -> 49 2.849520e-01 6.230545e-01 1.273379e-02 6.852421e-01 7.242758e-01 1.583647e+00 3.236607e-02 1.741712e+00
	635	+ Transition dipole moment: 0 -> 50 5.697372e-03 -1.859820e-02 -3.651450e-01 3.656627e-01 1.448128e-02 -4.727192e-02 -9.281063e-01 9.294222e-01
	636	+ Transition dipole moment: 0 -> 51 6.125777e-01 -2.548494e-01 9.723587e-03 6.635467e-01 1.557018e+00 -6.477628e-01 2.471490e-02 1.686568e+00
	637	+ Transition dipole moment: 0 -> 52 -1.105938e-01 -2.772580e-01 -8.437127e-04 2.985025e-01 -2.811015e-01 -7.047198e-01 -2.144504e-03 7.587178e-01
	638	+ Transition dipole moment: 0 -> 53 3.383361e-02 9.558109e-02 -4.799199e-03 1.015061e-01 8.599646e-02 2.429429e-01 -1.219835e-02 2.580028e-01
	639	+ Transition dipole moment: 0 -> 54 -2.976175e-03 1.543333e-02 5.514987e-02 5.734591e-02 -7.564683e-03 3.922761e-02 1.401770e-01 1.457588e-01
	640	+ Transition dipole moment: 0 -> 55 -4.604448e-02 -1.634313e-01 -1.791134e-03 1.698031e-01 -1.170334e-01 -4.154011e-01 -4.552611e-03 4.315966e-01
	641	+ Transition dipole moment: 0 -> 56 -3.471409e-01 -8.646423e-01 -4.747264e-03 9.317380e-01 -8.823443e-01 -2.197702e+00 -1.206634e-02 2.368242e+00
	642	+ Transition dipole moment: 0 -> 57 -3.558825e-02 -1.841313e-02 -7.820566e-03 4.082558e-02 -9.045632e-02 -4.680152e-02 -1.987790e-02 1.037683e-01
	643	+ Transition dipole moment: 0 -> 58 4.606644e-01 -4.055309e-01 8.315851e-04 6.137326e-01 1.170892e+00 -1.030757e+00 2.113679e-03 1.559953e+00
	644	+ Transition dipole moment: 0 -> 59 9.657676e-03 -1.131867e-02 3.040247e-04 1.488205e-02 2.454737e-02 -2.876919e-02 7.727538e-04 3.782640e-02
	645	+ Transition dipole moment: 0 -> 60 5.408323e-03 -1.840403e-02 -7.467512e-04 1.919677e-02 1.374659e-02 -4.677838e-02 -1.898053e-03 4.879332e-02
	646	+ Transition dipole moment: 0 -> 61 8.751194e-03 -6.085994e-03 -6.336383e-04 1.067821e-02 2.224332e-02 -1.546906e-02 -1.610548e-03 2.714131e-02
	647	+ Transition dipole moment: 0 -> 62 3.221184e-02 7.970263e-02 -7.974041e-05 8.596580e-02 8.187435e-02 2.025839e-01 -2.026799e-04 2.185033e-01
	648	+ Transition dipole moment: 0 -> 63 -3.384358e-03 -1.209083e-02 -5.982488e-03 1.390799e-02 -8.602183e-03 -3.073183e-02 -1.520597e-02 3.535059e-02
	649	+ Transition dipole moment: 0 -> 64 1.913896e-01 1.011046e-01 7.657841e-03 2.165890e-01 4.864640e-01 2.569824e-01 1.946429e-02 5.505143e-01
	650	+ Transition dipole moment: 0 -> 65 -6.022192e-04 4.704048e-03 5.139468e-01 5.139687e-01 -1.530689e-03 1.195650e-02 1.306323e+00 1.306378e+00
	651	+ Transition dipole moment: 0 -> 66 7.910516e-03 2.398919e-02 -2.865904e-02 3.820207e-02 2.010653e-02 6.097446e-02 -7.284402e-02 9.710000e-02
	652	+ Transition dipole moment: 0 -> 67 -6.315844e-02 -1.581526e-01 -3.937864e-03 1.703430e-01 -1.605328e-01 -4.019838e-01 -1.000905e-02 4.329688e-01
	653	+ Transition dipole moment: 0 -> 68 7.964068e-02 -1.595769e-01 3.691326e-03 1.783846e-01 2.024265e-01 -4.056042e-01 9.382418e-03 4.534085e-01
	654	+ Transition dipole moment: 0 -> 69 1.103981e-01 3.881695e-01 -4.013929e-03 4.035832e-01 2.806040e-01 9.866287e-01 -1.020239e-02 1.025806e+00
	655	+ Transition dipole moment: 0 -> 70 -2.429553e-01 -5.274920e-01 9.467297e-03 5.808311e-01 -6.175309e-01 -1.340751e+00 2.406347e-02 1.476326e+00
	656	+ Transition dipole moment: 0 -> 71 5.050876e-01 -2.095293e-01 -3.677657e-02 5.480589e-01 1.283805e+00 -5.325704e-01 -9.347674e-02 1.393027e+00
	657	+ Transition dipole moment: 0 -> 72 2.367816e-01 -1.142967e-01 -3.362092e-02 2.650653e-01 6.018388e-01 -2.905133e-01 -8.545587e-02 6.737289e-01
	658	+ Transition dipole moment: 0 -> 73 -3.896518e-02 -6.787417e-03 -8.750453e-01 8.759387e-01 -9.903963e-02 -1.725190e-02 -2.224144e+00 2.226415e+00
	659	+ Transition dipole moment: 0 -> 74 7.756541e-01 -5.307239e-01 1.542075e-02 9.399707e-01 1.971517e+00 -1.348966e+00 3.919565e-02 2.389168e+00
	660	+ Transition dipole moment: 0 -> 75 1.213509e-01 3.042618e-01 4.997728e-03 3.276069e-01 3.084433e-01 7.733565e-01 1.270296e-02 8.326938e-01
	661	+ Transition dipole moment: 0 -> 76 3.470771e-02 4.159085e-02 -1.286852e-03 5.418561e-02 8.821822e-02 1.057134e-01 -3.270852e-03 1.377261e-01
	662	+ Transition dipole moment: 0 -> 77 2.893011e-01 1.348686e-01 -1.482506e-04 3.191938e-01 7.353301e-01 3.428020e-01 -3.768154e-04 8.113099e-01
	663	+ Transition dipole moment: 0 -> 78 4.296262e-02 3.286668e-02 -2.310257e-02 5.881950e-02 1.092001e-01 8.353878e-02 -5.872089e-02 1.495043e-01
	664	+ Transition dipole moment: 0 -> 79 3.115486e-01 7.978104e-01 -2.276675e-02 8.567860e-01 7.918777e-01 2.027832e+00 -5.786731e-02 2.177733e+00
	665	+ Transition dipole moment: 0 -> 80 -2.496516e-01 2.030044e-01 -3.597085e-03 3.217913e-01 -6.345513e-01 5.159858e-01 -9.142881e-03 8.179122e-01
	666	+ Transition dipole moment: 0 -> 81 2.537252e-02 8.901075e-03 -5.076953e-04 2.689333e-02 6.449051e-02 2.262428e-02 -1.290433e-03 6.835605e-02
	667	+ Transition dipole moment: 0 -> 82 -3.290074e-01 1.526454e-01 1.392440e-02 3.629606e-01 -8.362535e-01 3.879860e-01 3.539229e-02 9.225539e-01
	668	+ Transition dipole moment: 0 -> 83 -1.697620e-01 -4.826569e-01 -2.738671e-03 5.116486e-01 -4.314921e-01 -1.226792e+00 -6.961008e-03 1.300481e+00
	669	+ Transition dipole moment: 0 -> 84 -1.516773e-01 -3.963245e-01 -3.684043e-03 4.243733e-01 -3.855253e-01 -1.007357e+00 -9.363905e-03 1.078650e+00
	670	+ Transition dipole moment: 0 -> 85 -6.249926e-01 4.149559e-01 9.200466e-03 7.502592e-01 -1.588573e+00 1.054713e+00 2.338526e-02 1.906969e+00
	671	+ Transition dipole moment: 0 -> 86 -9.197920e-02 -2.417050e-01 4.363287e-03 2.586513e-01 -2.337878e-01 -6.143529e-01 1.109037e-02 6.574262e-01
	672	+ Transition dipole moment: 0 -> 87 6.700094e-01 -7.577996e-02 -3.566283e-03 6.742907e-01 1.702994e+00 -1.926135e-01 -9.064589e-03 1.713876e+00
	673	+ Transition dipole moment: 0 -> 88 2.836519e-01 7.115438e-01 -3.305988e-03 7.660051e-01 7.209714e-01 1.808564e+00 -8.402985e-03 1.946991e+00
	674	+ Transition dipole moment: 0 -> 89 2.732609e-01 -1.145909e-01 3.446708e-03 2.963351e-01 6.945601e-01 -2.912611e-01 8.760659e-03 7.532088e-01
	675	+ Transition dipole moment: 0 -> 90 -3.414123e-01 1.706843e-01 -3.490387e-03 3.817167e-01 -8.677836e-01 4.338364e-01 -8.871679e-03 9.702274e-01
	676	+ Transition dipole moment: 0 -> 91 -3.589812e-02 -8.023162e-02 1.069409e-02 8.854463e-02 -9.124393e-02 -2.039285e-01 2.718167e-02 2.250580e-01
	677	+ Transition dipole moment: 0 -> 92 1.040731e+00 -4.506270e-01 6.964811e-03 1.134123e+00 2.645275e+00 -1.145380e+00 1.770279e-02 2.882653e+00
	678	+ Transition dipole moment: 0 -> 93 -2.674338e-01 1.215255e-01 -4.582198e-03 2.937861e-01 -6.797491e-01 3.088871e-01 -1.164679e-02 7.467300e-01
	679	+ Transition dipole moment: 0 -> 94 4.014895e-01 1.002889e+00 1.847042e-04 1.080268e+00 1.020485e+00 2.549089e+00 4.694715e-04 2.745768e+00
	680	+ Transition dipole moment: 0 -> 95 -2.386919e-01 -6.055466e-01 4.393572e-03 6.509069e-01 -6.066945e-01 -1.539146e+00 1.116735e-02 1.654441e+00
	681	+ Transition dipole moment: 0 -> 96 -6.579065e-02 -1.676512e-01 2.136112e-03 1.801108e-01 -1.672232e-01 -4.261268e-01 5.429456e-03 4.577960e-01
	682	+ Transition dipole moment: 0 -> 97 1.515975e-01 1.502048e-02 6.755796e-03 1.524895e-01 3.853225e-01 3.817826e-02 1.717152e-02 3.875898e-01
	683	+ Transition dipole moment: 0 -> 98 -1.176859e-03 -1.771870e-02 -7.255045e-01 7.257218e-01 -2.991278e-03 -4.503645e-02 -1.844049e+00 1.844601e+00
	684	+ Transition dipole moment: 0 -> 99 -2.565474e-01 -6.522576e-01 1.302404e-02 7.010180e-01 -6.520787e-01 -1.657874e+00 3.310382e-02 1.781810e+00
	685	+ Transition dipole moment: 0 -> 100 -2.046312e-01 -5.177824e-01 -1.323089e-02 5.569090e-01 -5.201208e-01 -1.316072e+00 -3.362957e-02 1.415522e+00
	686	+ Transition dipole moment: 0 -> 101 -5.144277e-02 8.347863e-02 -5.547480e-04 9.805788e-02 -1.307545e-01 2.121816e-01 -1.410029e-03 2.492383e-01
	687	+ Transition dipole moment: 0 -> 102 3.864042e-02 -2.220114e-02 2.055825e-03 4.461165e-02 9.821417e-02 -5.642969e-02 5.225386e-03 1.133915e-01
	688	+ Transition dipole moment: 0 -> 103 -7.287952e-01 2.687228e-01 -1.433853e-02 7.768913e-01 -1.852413e+00 6.830253e-01 -3.644491e-02 1.974661e+00
	689	+ Transition dipole moment: 0 -> 104 -3.996291e-02 -1.031868e-03 -4.482654e-05 3.997626e-02 -1.015756e-01 -2.622749e-03 -1.139377e-04 1.016095e-01
	690	+ Transition dipole moment: 0 -> 105 -8.038684e-03 -1.620090e-02 1.067495e-02 2.100105e-02 -2.043230e-02 -4.117858e-02 2.713301e-02 5.337935e-02
	691	+ Transition dipole moment: 0 -> 106 -4.475568e-01 1.392073e-01 -1.301345e-02 4.688871e-01 -1.137576e+00 3.538296e-01 -3.307690e-02 1.191792e+00
	692	+ Transition dipole moment: 0 -> 107 7.139526e-01 -2.485637e-01 -3.979409e-03 7.559948e-01 1.814687e+00 -6.317861e-01 -1.011465e-02 1.921547e+00
	693	+ Transition dipole moment: 0 -> 108 -2.354360e-01 -5.669691e-01 1.693279e-02 6.141423e-01 -5.984187e-01 -1.441092e+00 4.303887e-02 1.560994e+00
	694	+ Transition dipole moment: 0 -> 109 1.610078e-01 4.121288e-01 -1.079167e-02 4.425948e-01 4.092412e-01 1.047527e+00 -2.742970e-02 1.124964e+00
	695	+ Transition dipole moment: 0 -> 110 -1.819863e-02 -4.764110e-02 2.999630e-04 5.099955e-02 -4.625632e-02 -1.210916e-01 7.624300e-04 1.296280e-01
	696	+ Transition dipole moment: 0 -> 111 3.795442e-03 -7.660169e-04 3.086168e-02 3.110363e-02 9.647053e-03 -1.947021e-03 7.844259e-02 7.905755e-02
	697	+ Transition dipole moment: 0 -> 112 1.047615e-01 1.240544e-02 6.627343e-03 1.057014e-01 2.662772e-01 3.153150e-02 1.684503e-02 2.686662e-01
	698	+ Transition dipole moment: 0 -> 113 -4.812960e-01 2.284514e-01 -5.028283e-04 5.327628e-01 -1.223333e+00 5.806657e-01 -1.278062e-03 1.354148e+00
	699	+ Transition dipole moment: 0 -> 114 2.979052e-01 7.467744e-01 -1.115506e-02 8.040795e-01 7.571997e-01 1.898111e+00 -2.835334e-02 2.043767e+00
	700	+ Transition dipole moment: 0 -> 115 2.103645e-01 5.296264e-01 -6.176513e-03 5.699083e-01 5.346933e-01 1.346176e+00 -1.569913e-02 1.448563e+00
	701	+ Transition dipole moment: 0 -> 116 1.457394e-01 -4.047820e-02 3.396729e-03 1.512944e-01 3.704326e-01 -1.028853e-01 8.633626e-03 3.845520e-01
	702	+ Transition dipole moment: 0 -> 117 6.209075e-01 -2.651564e-01 -7.931660e-05 6.751548e-01 1.578190e+00 -6.739604e-01 -2.016027e-04 1.716073e+00
	703	+ Transition dipole moment: 0 -> 118 6.625489e-02 1.660609e-01 -1.347599e-02 1.792973e-01 1.684032e-01 4.220848e-01 -3.425255e-02 4.557285e-01
	704	+ Transition dipole moment: 0 -> 119 2.728041e-01 -1.468993e-01 3.268352e-04 3.098412e-01 6.933990e-01 -3.733808e-01 8.307323e-04 7.875380e-01
	705	+ Transition dipole moment: 0 -> 120 2.195355e-01 5.559508e-01 -1.436038e-02 5.978991e-01 5.580036e-01 1.413086e+00 -3.650045e-02 1.519708e+00
	706	+ Transition dipole moment: 0 -> 121 3.797541e-01 -1.062948e-01 5.538234e-03 3.943887e-01 9.652388e-01 -2.701746e-01 1.407679e-02 1.002436e+00
	707	+ Transition dipole moment: 0 -> 122 1.674660e-01 4.252356e-01 -1.036678e-03 4.570244e-01 4.256562e-01 1.080841e+00 -2.634974e-03 1.161640e+00
	708	+ Transition dipole moment: 0 -> 123 -7.122016e-02 6.354144e-02 2.729785e-03 9.548444e-02 -1.810236e-01 1.615063e-01 6.938423e-03 2.426973e-01
	709	+ Transition dipole moment: 0 -> 124 1.560047e-01 3.957317e-01 -4.488559e-03 4.253953e-01 3.965245e-01 1.005850e+00 -1.140878e-02 1.081247e+00
	710	+ Transition dipole moment: 0 -> 125 8.328078e-02 2.121067e-01 -5.550248e-03 2.279381e-01 2.116787e-01 5.391216e-01 -1.410733e-02 5.793609e-01
	711	+ Transition dipole moment: 0 -> 126 -3.530794e-02 -8.957231e-02 -3.792285e-03 9.635472e-02 -8.974385e-02 -2.276702e-01 -9.639030e-03 2.449093e-01
	712	+ Transition dipole moment: 0 -> 127 -9.792614e-02 1.876496e-01 -5.959960e-04 2.116654e-01 -2.489035e-01 4.769578e-01 -1.514871e-03 5.380000e-01
	713	+ Transition dipole moment: 0 -> 128 2.701683e-01 3.156532e-02 6.585691e-03 2.720857e-01 6.866995e-01 8.023105e-02 1.673916e-02 6.915731e-01
	714	+ Transition dipole moment: 0 -> 129 5.985058e-04 2.519503e-01 4.508550e-03 2.519913e-01 1.521250e-03 6.403939e-01 1.145959e-02 6.404982e-01
	715	+ Transition dipole moment: 0 -> 130 -8.922437e-02 -2.263638e-01 5.693645e-03 2.433803e-01 -2.267858e-01 -5.753595e-01 1.447181e-02 6.186112e-01
	716	+ Transition dipole moment: 0 -> 131 1.631050e-02 4.122964e-02 2.526202e-03 4.441055e-02 4.145718e-02 1.047953e-01 6.420966e-03 1.128804e-01
	717	+ Transition dipole moment: 0 -> 132 3.659774e-01 3.412054e-02 4.710670e-03 3.675947e-01 9.302218e-01 8.672578e-02 1.197333e-02 9.343326e-01
	718	+ Transition dipole moment: 0 -> 133 -1.559857e-03 3.026674e-03 9.881598e-02 9.887463e-02 -3.964762e-03 7.693039e-03 2.511652e-01 2.513143e-01
	719	+ Transition dipole moment: 0 -> 134 9.033232e-03 -6.511938e-03 6.619662e-05 1.113593e-02 2.296019e-02 -1.655170e-02 1.682550e-04 2.830472e-02
	720	+ Transition dipole moment: 0 -> 135 1.665080e-02 4.347930e-02 -2.189057e-04 4.655906e-02 4.232213e-02 1.105134e-01 -5.564029e-04 1.183414e-01
	721	+ Transition dipole moment: 0 -> 136 -2.769733e-02 2.243205e-02 4.387119e-03 3.591081e-02 -7.039961e-02 5.701660e-02 1.115095e-02 9.127618e-02
	722	+ Transition dipole moment: 0 -> 137 1.612511e-01 4.079717e-01 -1.343334e-02 4.388886e-01 4.098594e-01 1.036961e+00 -3.414416e-02 1.115544e+00
	723	+ Transition dipole moment: 0 -> 138 5.125946e-01 -1.980582e-01 8.493142e-03 5.495929e-01 1.302886e+00 -5.034138e-01 2.158742e-02 1.396926e+00
	724	+ Transition dipole moment: 0 -> 139 7.476449e-02 -4.045855e-02 -8.423485e-04 8.501372e-02 1.900324e-01 -1.028354e-01 -2.141037e-03 2.160834e-01
	725	+ Transition dipole moment: 0 -> 140 -9.272159e-02 -2.353180e-01 5.016121e-03 2.529763e-01 -2.356748e-01 -5.981187e-01 1.274971e-02 6.430017e-01
	726	+ Transition dipole moment: 0 -> 141 -2.327182e-03 -5.677669e-03 4.153355e-04 6.150139e-03 -5.915109e-03 -1.443120e-02 1.055678e-03 1.563210e-02
	727	+ Transition dipole moment: 0 -> 142 -1.242859e-02 -3.127312e-02 1.681889e-03 3.369431e-02 -3.159033e-02 -7.948835e-02 4.274935e-03 8.564241e-02
	728	+ Transition dipole moment: 0 -> 143 -2.331010e-02 1.350342e-02 -7.574243e-04 2.694952e-02 -5.924837e-02 3.432227e-02 -1.925181e-03 6.849886e-02
	729	+
	730	+
	731	+ Elapsed time(omp) for the CIS = 0.346093[s].
	732	+******** DONE: ZINDO/S-CIS ********
	733	+
	734	+
	735	+ Summary for memory usage:
	736	+ Max Heap: 0.996108[MB].
	737	+ Current Heap(Leaked): 0.000000[MB].
	738	+
	739	+
	740	+ >>>>> The MolDS finished normally! <<<<<
	741	+ >>>>> CPU time: 0.41[s]. <<<<<
	742	+ >>>>> Elapsed time: 0[s]. <<<<<
	743	+ >>>>> Elapsed time(OMP): 0.405076[s]. <<<<<
	744	+ >>>>> See you. <<<<<
	745	+
	746	+

--- /dev/null

+++ b/test/c4h4s_zindos_directCIS_singlet.in

		@@ -0,0 +1,33 @@
	1	+THEORY
	2	+ zindo/s
	3	+THEORY_END
	4	+
	5	+SCF
	6	+ max_iter 50
	7	+ rms_density 0.000001
	8	+ damping_thresh 1.0
	9	+ damping_weight 0.0
	10	+ diis_num_error_vect 5
	11	+ diis_start_error 0.1
	12	+ diis_end_error 0.00000002
	13	+SCF_END
	14	+
	15	+CIS
	16	+ davidson no
	17	+ active_occ 100
	18	+ active_vir 100
	19	+CIS_END
	20	+
	21	+// thiophene
	22	+GEOMETRY
	23	+ C -0.73431238 0.58077436 0.02000000
	24	+ C 0.64291362 0.58077436 0.02300000
	25	+ C 1.16828862 1.91304436 0.00000000
	26	+ C 0.16182862 2.85309736 0.00000000
	27	+ S -1.34880738 2.13594036 -0.01000000
	28	+ H -1.36898738 -0.30317864 0.00000000
	29	+ H 1.27456362 -0.30936764 0.00000000
	30	+ H 2.23749762 2.13246836 0.00000000
	31	+ H 0.30123662 3.93233336 0.01200000
	32	+GEOMETRY_END
	33	+

--- a/test/ch4_zindos_davidsonCIS_singlet.dat

+++ b/test/ch4_zindos_davidsonCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:12 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -106,13 +106,13 @@ h \| 1.004043 \| -0.188679 \| 0.100000 \| h \| 1.004062 \| 1.324529 \| 0.873652 \| h \| 1
106	106	Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02
107	107	Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02
108	108
109		- Elapsed time(omp) for the SCF = 0.020299[s].
	109	+ Elapsed time(omp) for the SCF = 0.025306[s].
110	110	******** DONE: ZINDO/S-SCF ********
111	111
112	112
113	113	******** START: ZINDO/S-CIS ********
114	114	----------- START: Calculation of the CIS matrix -----------
115		- Elapsed time(omp) for the calc. of the CIS matrix = 0.001602[s].
	115	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.000821[s].
116	116	----------- DONE: Calculation of the CIS matrix -----------
117	117
118	118	====== START: Davidson-CIS =====

		@@ -135,10 +135,10 @@ h \| 1.004043 \| -0.188679 \| 0.100000 \| h \| 1.004062 \| 1.324529 \| 0.873652 \| h \| 1
135	135	4-th excited: norm of the residual = 4.105571e-02
136	136
137	137	Davidson iter=3
138		- 1-th excited: norm of the residual = 1.945677e-16
139		- 2-th excited: norm of the residual = 2.872783e-16
140		- 3-th excited: norm of the residual = 3.443520e-16
141		- 4-th excited: norm of the residual = 1.251500e-15
	138	+ 1-th excited: norm of the residual = 2.830027e-16
	139	+ 2-th excited: norm of the residual = 2.429848e-16
	140	+ 3-th excited: norm of the residual = 3.723431e-16
	141	+ 4-th excited: norm of the residual = 4.122073e-16
142	142
143	143
144	144

		@@ -175,19 +175,19 @@ h \| 1.004043 \| -0.188679 \| 0.100000 \| h \| 1.004062 \| 1.324529 \| 0.873652 \| h \| 1
175	175	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
176	176
177	177
178		- Elapsed time(omp) for the CIS = 0.008720[s].
	178	+ Elapsed time(omp) for the CIS = 0.004599[s].
179	179	******** DONE: ZINDO/S-CIS ********
180	180
181	181
182	182	Summary for memory usage:
183		- Max Heap: 0.025440[MB].
	183	+ Max Heap: 0.032660[MB].
184	184	Current Heap(Leaked): 0.000000[MB].
185	185
186	186
187	187	>>>>> The MolDS finished normally! <<<<<
188		- >>>>> CPU time: 0.03[s]. <<<<<
	188	+ >>>>> CPU time: 0.04[s]. <<<<<
189	189	>>>>> Elapsed time: 0[s]. <<<<<
190		- >>>>> Elapsed time(OMP): 0.0331411[s]. <<<<<
	190	+ >>>>> Elapsed time(OMP): 0.0362041[s]. <<<<<
191	191	>>>>> See you. <<<<<
192	192
193	193

--- a/test/ch4_zindos_directCIS_singlet.dat

+++ b/test/ch4_zindos_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:44 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -103,13 +103,13 @@ geometry_end \|
103	103	Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02
104	104	Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02
105	105
106		- Elapsed time(omp) for the SCF = 0.034509[s].
	106	+ Elapsed time(omp) for the SCF = 0.023628[s].
107	107	******** DONE: ZINDO/S-SCF ********
108	108
109	109
110	110	******** START: ZINDO/S-CIS ********
111	111	----------- START: Calculation of the CIS matrix -----------
112		- Elapsed time(omp) for the calc. of the CIS matrix = 0.001800[s].
	112	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.000922[s].
113	113	----------- DONE: Calculation of the CIS matrix -----------
114	114
115	115	====== START: Direct-CIS =====

		@@ -192,19 +192,19 @@ geometry_end \|
192	192	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
193	193
194	194
195		- Elapsed time(omp) for the CIS = 0.010269[s].
	195	+ Elapsed time(omp) for the CIS = 0.004977[s].
196	196	******** DONE: ZINDO/S-CIS ********
197	197
198	198
199	199	Summary for memory usage:
200		- Max Heap: 0.033984[MB].
	200	+ Max Heap: 0.040100[MB].
201	201	Current Heap(Leaked): 0.000000[MB].
202	202
203	203
204	204	>>>>> The MolDS finished normally! <<<<<
205		- >>>>> CPU time: 0.03[s]. <<<<<
	205	+ >>>>> CPU time: 0.04[s]. <<<<<
206	206	>>>>> Elapsed time: 0[s]. <<<<<
207		- >>>>> Elapsed time(OMP): 0.04863[s]. <<<<<
	207	+ >>>>> Elapsed time(OMP): 0.034868[s]. <<<<<
208	208	>>>>> See you. <<<<<
209	209
210	210

--- a/test/h2o_zindos_directCIS_singlet.dat

+++ b/test/h2o_zindos_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:6 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -95,13 +95,13 @@ o \| 0.869272 \| 0.760000 \| 0.020109 \| h \| 1.829272 \| 0.767931 \| 0.025109 \| h \| 0.
95	95	Mulliken charge(SCF): 0 1 H 1.000000e+00 2.567713e-01
96	96	Mulliken charge(SCF): 0 2 H 1.000000e+00 2.567165e-01
97	97
98		- Elapsed time(omp) for the SCF = 0.019819[s].
	98	+ Elapsed time(omp) for the SCF = 0.020332[s].
99	99	******** DONE: ZINDO/S-SCF ********
100	100
101	101
102	102	******** START: ZINDO/S-CIS ********
103	103	----------- START: Calculation of the CIS matrix -----------
104		- Elapsed time(omp) for the calc. of the CIS matrix = 0.000354[s].
	104	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.000411[s].
105	105	----------- DONE: Calculation of the CIS matrix -----------
106	106
107	107	====== START: Direct-CIS =====

		@@ -152,19 +152,19 @@ o \| 0.869272 \| 0.760000 \| 0.020109 \| h \| 1.829272 \| 0.767931 \| 0.025109 \| h \| 0.
152	152	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
153	153
154	154
155		- Elapsed time(omp) for the CIS = 0.004831[s].
	155	+ Elapsed time(omp) for the CIS = 0.002594[s].
156	156	******** DONE: ZINDO/S-CIS ********
157	157
158	158
159	159	Summary for memory usage:
160		- Max Heap: 0.012352[MB].
	160	+ Max Heap: 0.019012[MB].
161	161	Current Heap(Leaked): 0.000000[MB].
162	162
163	163
164	164	>>>>> The MolDS finished normally! <<<<<
165		- >>>>> CPU time: 0.01[s]. <<<<<
	165	+ >>>>> CPU time: 0.03[s]. <<<<<
166	166	>>>>> Elapsed time: 0[s]. <<<<<
167		- >>>>> Elapsed time(OMP): 0.0289741[s]. <<<<<
	167	+ >>>>> Elapsed time(OMP): 0.0287461[s]. <<<<<
168	168	>>>>> See you. <<<<<
169	169
170	170

--- a/test/h2s_zindos_davidsonCIS_singlet.dat

+++ b/test/h2s_zindos_davidsonCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:19 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -57,13 +57,13 @@ h \| 0.750701 \| 0.471698 \| 0.000000 \| h \| -0.996586 \| 1.706558 \| -0.200000 \| geom
57	57	******** START: ZINDO/S-SCF ********
58	58	\| RMS density \| DIIS error \| DIIS on/off \| damping on/off \|
59	59	SCF iter 0 6.666667e-01 0.000000e+00
60		- SCF iter 1 3.544348e-01 0.000000e+00
61		- SCF iter 2 1.055066e-02 8.286331e-01
62		- SCF iter 3 2.582109e-03 2.915124e-02
63		- SCF iter 4 8.904666e-04 5.079272e-03
64		- SCF iter 5 3.406388e-04 1.912847e-03
65		- SCF iter 6 2.351682e-06 6.671448e-04 on
66		- SCF iter 7 2.717600e-07 5.485022e-06 on
	60	+ SCF iter 1 3.887734e-01 0.000000e+00
	61	+ SCF iter 2 3.202016e-02 9.382417e-01
	62	+ SCF iter 3 3.956993e-03 1.033860e-01
	63	+ SCF iter 4 6.297124e-04 1.118380e-02
	64	+ SCF iter 5 2.379364e-04 1.417496e-03
	65	+ SCF iter 6 4.384305e-06 4.129754e-04 on
	66	+ SCF iter 7 4.681450e-07 1.040225e-05 on
67	67
68	68
69	69

		@@ -71,73 +71,73 @@ h \| 0.750701 \| 0.471698 \| 0.000000 \| h \| -0.996586 \| 1.706558 \| -0.200000 \| geom
71	71
72	72
73	73	\| i-th \| occ/unocc \| e[a.u.] \| e[eV] \|
74		- Energy of MO: 0 occ -9.187313e-01 -2.500015e+01
75		- Energy of MO: 1 occ -5.977392e-01 -1.626544e+01
76		- Energy of MO: 2 occ -4.897074e-01 -1.332572e+01
77		- Energy of MO: 3 occ -4.101379e-01 -1.116051e+01
78		- Energy of MO: 4 unocc 7.255326e-02 1.974291e+00
79		- Energy of MO: 5 unocc 1.038492e-01 2.825902e+00
	74	+ Energy of MO: 0 occ -9.222316e-01 -2.509540e+01
	75	+ Energy of MO: 1 occ -5.958873e-01 -1.621505e+01
	76	+ Energy of MO: 2 occ -4.857460e-01 -1.321793e+01
	77	+ Energy of MO: 3 occ -4.086738e-01 -1.112067e+01
	78	+ Energy of MO: 4 unocc 9.853610e-02 2.681325e+00
	79	+ Energy of MO: 5 unocc 1.278857e-01 3.479974e+00
80	80
81	81	\| [a.u.] \| [eV] \|
82		- Electronic energy(SCF): -7.751809e+00 -2.109391e+02
	82	+ Electronic energy(SCF): -8.467492e+00 -2.304140e+02
83	83	Note that this electronic energy includes core-repulsions.
84	84
85	85	\| [a.u.] \| [eV] \|
86	86	Core repulsion energy: 4.873186e+00 1.326072e+02
87	87
88	88	\| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
89		- 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
	89	+ 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
90	90
91	91	\| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
92		- 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
	92	+ 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
93	93
94	94	\| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
95	95	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
96	96
97	97	\| k-th eigenstate \| i-th atom \| atom type \| core charge[a.u.] \| Mulliken charge[a.u.]\|
98		- Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.872872e-01
99		- Mulliken charge(SCF): 0 1 H 1.000000e+00 1.436079e-01
100		- Mulliken charge(SCF): 0 2 H 1.000000e+00 1.436793e-01
	98	+ Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01
	99	+ Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01
	100	+ Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01
101	101
102		- Elapsed time(omp) for the SCF = 0.017149[s].
	102	+ Elapsed time(omp) for the SCF = 0.023222[s].
103	103	******** DONE: ZINDO/S-SCF ********
104	104
105	105
106	106	******** START: ZINDO/S-CIS ********
107	107	----------- START: Calculation of the CIS matrix -----------
108		- Elapsed time(omp) for the calc. of the CIS matrix = 0.000387[s].
	108	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.000425[s].
109	109	----------- DONE: Calculation of the CIS matrix -----------
110	110
111	111	====== START: Davidson-CIS =====
112	112	Davidson iter=0
113		- 1-th excited: norm of the residual = 7.218887e-17
114		- 2-th excited: norm of the residual = 9.184198e-17
115		- 3-th excited: norm of the residual = 5.753848e-02
	113	+ 1-th excited: norm of the residual = 4.583679e-17
	114	+ 2-th excited: norm of the residual = 5.832975e-17
	115	+ 3-th excited: norm of the residual = 7.153482e-02
116	116
117	117	Davidson iter=1
118		- 1-th excited: norm of the residual = 6.349629e-17
119		- 2-th excited: norm of the residual = 6.084591e-17
120		- 3-th excited: norm of the residual = 1.178886e-03
	118	+ 1-th excited: norm of the residual = 8.619124e-17
	119	+ 2-th excited: norm of the residual = 1.356343e-16
	120	+ 3-th excited: norm of the residual = 3.179950e-03
121	121
122	122	Davidson iter=2
123		- 1-th excited: norm of the residual = 7.243427e-17
124		- 2-th excited: norm of the residual = 5.519288e-17
125		- 3-th excited: norm of the residual = 2.441504e-04
	123	+ 1-th excited: norm of the residual = 6.716761e-17
	124	+ 2-th excited: norm of the residual = 1.805788e-16
	125	+ 3-th excited: norm of the residual = 1.855425e-03
126	126
127	127	Davidson iter=3
128		- 1-th excited: norm of the residual = 5.686706e-17
129		- 2-th excited: norm of the residual = 4.441173e-17
130		- 3-th excited: norm of the residual = 7.739107e-05
	128	+ 1-th excited: norm of the residual = 5.302999e-17
	129	+ 2-th excited: norm of the residual = 1.195034e-16
	130	+ 3-th excited: norm of the residual = 1.158656e-04
131	131
132	132	Davidson iter=4
133		- 1-th excited: norm of the residual = 1.240917e-17
134		- 2-th excited: norm of the residual = 5.621761e-17
135		- 3-th excited: norm of the residual = 1.920877e-06
	133	+ 1-th excited: norm of the residual = 2.517463e-17
	134	+ 2-th excited: norm of the residual = 1.116522e-16
	135	+ 3-th excited: norm of the residual = 2.943814e-06
136	136
137	137	Davidson iter=5
138		- 1-th excited: norm of the residual = 6.996593e-17
139		- 2-th excited: norm of the residual = 1.251615e-16
140		- 3-th excited: norm of the residual = 2.047271e-17
	138	+ 1-th excited: norm of the residual = 3.034868e-17
	139	+ 2-th excited: norm of the residual = 1.954274e-17
	140	+ 3-th excited: norm of the residual = 7.434778e-17
141	141
142	142
143	143

		@@ -148,41 +148,41 @@ h \| 0.750701 \| 0.471698 \| 0.000000 \| h \| -0.996586 \| 1.706558 \| -0.200000 \| geom
148	148
149	149
150	150	\| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
151		- Excitation energies: 1 2.448437e-01 6.662588e+00 9.999206e-01 (3 -> 4)
152		- Excitation energies: 2 2.730712e-01 7.430705e+00 9.999206e-01 (3 -> 5)
153		- Excitation energies: 3 3.424713e-01 9.319192e+00 9.818147e-01 (2 -> 4)
	151	+ Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4)
	152	+ Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5)
	153	+ Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4)
154	154
155	155	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
156		- 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
157		- 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
158		- 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
159		- 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
	156	+ 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
	157	+ 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
	158	+ 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
	159	+ 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
160	160
161	161	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
162		- 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
163		- 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
164		- 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
165		- 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
	162	+ 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
	163	+ 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
	164	+ 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
	165	+ 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
166	166
167	167	\| from and to eigenstates \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
168		- 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
169		- 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
170		- 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
	168	+ 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
	169	+ 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
	170	+ 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
171	171
172	172
173		- Elapsed time(omp) for the CIS = 0.004691[s].
	173	+ Elapsed time(omp) for the CIS = 0.002887[s].
174	174	******** DONE: ZINDO/S-CIS ********
175	175
176	176
177	177	Summary for memory usage:
178		- Max Heap: 0.010232[MB].
	178	+ Max Heap: 0.017172[MB].
179	179	Current Heap(Leaked): 0.000000[MB].
180	180
181	181
182	182	>>>>> The MolDS finished normally! <<<<<
183		- >>>>> CPU time: 0.02[s]. <<<<<
	183	+ >>>>> CPU time: 0.04[s]. <<<<<
184	184	>>>>> Elapsed time: 0[s]. <<<<<
185		- >>>>> Elapsed time(OMP): 0.0337031[s]. <<<<<
	185	+ >>>>> Elapsed time(OMP): 0.03215[s]. <<<<<
186	186	>>>>> See you. <<<<<
187	187
188	188

--- a/test/h2s_zindos_directCIS_singlet.dat

+++ b/test/h2s_zindos_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:38 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -54,13 +54,13 @@ s \| -0.559299 \| 0.471698 \| 0.300000 \| h \| 0.750701 \| 0.471698 \| 0.000000 \| h \| -
54	54	******** START: ZINDO/S-SCF ********
55	55	\| RMS density \| DIIS error \| DIIS on/off \| damping on/off \|
56	56	SCF iter 0 6.666667e-01 0.000000e+00
57		- SCF iter 1 3.544348e-01 0.000000e+00
58		- SCF iter 2 1.055066e-02 8.286331e-01
59		- SCF iter 3 2.582109e-03 2.915124e-02
60		- SCF iter 4 8.904666e-04 5.079272e-03
61		- SCF iter 5 3.406388e-04 1.912847e-03
62		- SCF iter 6 2.351682e-06 6.671448e-04 on
63		- SCF iter 7 2.717600e-07 5.485022e-06 on
	57	+ SCF iter 1 3.887734e-01 0.000000e+00
	58	+ SCF iter 2 3.202016e-02 9.382417e-01
	59	+ SCF iter 3 3.956993e-03 1.033860e-01
	60	+ SCF iter 4 6.297124e-04 1.118380e-02
	61	+ SCF iter 5 2.379364e-04 1.417496e-03
	62	+ SCF iter 6 4.384305e-06 4.129754e-04 on
	63	+ SCF iter 7 4.681450e-07 1.040225e-05 on
64	64
65	65
66	66

		@@ -68,41 +68,41 @@ s \| -0.559299 \| 0.471698 \| 0.300000 \| h \| 0.750701 \| 0.471698 \| 0.000000 \| h \| -
68	68
69	69
70	70	\| i-th \| occ/unocc \| e[a.u.] \| e[eV] \|
71		- Energy of MO: 0 occ -9.187313e-01 -2.500015e+01
72		- Energy of MO: 1 occ -5.977392e-01 -1.626544e+01
73		- Energy of MO: 2 occ -4.897074e-01 -1.332572e+01
74		- Energy of MO: 3 occ -4.101379e-01 -1.116051e+01
75		- Energy of MO: 4 unocc 7.255326e-02 1.974291e+00
76		- Energy of MO: 5 unocc 1.038492e-01 2.825902e+00
	71	+ Energy of MO: 0 occ -9.222316e-01 -2.509540e+01
	72	+ Energy of MO: 1 occ -5.958873e-01 -1.621505e+01
	73	+ Energy of MO: 2 occ -4.857460e-01 -1.321793e+01
	74	+ Energy of MO: 3 occ -4.086738e-01 -1.112067e+01
	75	+ Energy of MO: 4 unocc 9.853610e-02 2.681325e+00
	76	+ Energy of MO: 5 unocc 1.278857e-01 3.479974e+00
77	77
78	78	\| [a.u.] \| [eV] \|
79		- Electronic energy(SCF): -7.751809e+00 -2.109391e+02
	79	+ Electronic energy(SCF): -8.467492e+00 -2.304140e+02
80	80	Note that this electronic energy includes core-repulsions.
81	81
82	82	\| [a.u.] \| [eV] \|
83	83	Core repulsion energy: 4.873186e+00 1.326072e+02
84	84
85	85	\| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
86		- 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
	86	+ 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
87	87
88	88	\| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
89		- 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
	89	+ 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
90	90
91	91	\| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
92	92	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
93	93
94	94	\| k-th eigenstate \| i-th atom \| atom type \| core charge[a.u.] \| Mulliken charge[a.u.]\|
95		- Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.872872e-01
96		- Mulliken charge(SCF): 0 1 H 1.000000e+00 1.436079e-01
97		- Mulliken charge(SCF): 0 2 H 1.000000e+00 1.436793e-01
	95	+ Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01
	96	+ Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01
	97	+ Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01
98	98
99		- Elapsed time(omp) for the SCF = 0.021596[s].
	99	+ Elapsed time(omp) for the SCF = 0.022164[s].
100	100	******** DONE: ZINDO/S-SCF ********
101	101
102	102
103	103	******** START: ZINDO/S-CIS ********
104	104	----------- START: Calculation of the CIS matrix -----------
105		- Elapsed time(omp) for the calc. of the CIS matrix = 0.000359[s].
	105	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.000382[s].
106	106	----------- DONE: Calculation of the CIS matrix -----------
107	107
108	108	====== START: Direct-CIS =====

		@@ -111,61 +111,61 @@ s \| -0.559299 \| 0.471698 \| 0.300000 \| h \| 0.750701 \| 0.471698 \| 0.000000 \| h \| -
111	111
112	112
113	113	\| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
114		- Excitation energies: 1 2.448437e-01 6.662588e+00 9.999206e-01 (3 -> 4)
115		- Excitation energies: 2 2.730712e-01 7.430705e+00 9.999206e-01 (3 -> 5)
116		- Excitation energies: 3 3.424713e-01 9.319192e+00 9.818147e-01 (2 -> 4)
117		- Excitation energies: 4 3.689766e-01 1.004044e+01 9.850747e-01 (2 -> 5)
118		- Excitation energies: 5 4.868225e-01 1.324722e+01 9.560711e-01 (1 -> 4)
119		- Excitation energies: 6 5.406508e-01 1.471198e+01 9.478237e-01 (1 -> 5)
120		- Excitation energies: 7 8.182918e-01 2.226703e+01 8.294413e-01 (0 -> 4)
121		- Excitation energies: 8 8.383834e-01 2.281376e+01 8.374589e-01 (0 -> 5)
	114	+ Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4)
	115	+ Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5)
	116	+ Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4)
	117	+ Excitation energies: 4 3.694098e-01 1.005223e+01 9.876741e-01 (2 -> 5)
	118	+ Excitation energies: 5 4.983041e-01 1.355965e+01 9.471264e-01 (1 -> 4)
	119	+ Excitation energies: 6 5.602412e-01 1.524506e+01 9.258163e-01 (1 -> 5)
	120	+ Excitation energies: 7 8.339094e-01 2.269201e+01 7.608885e-01 (0 -> 5)
	121	+ Excitation energies: 8 8.655020e-01 2.355170e+01 -7.317235e-01 (0 -> 4)
122	122
123	123	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
124		- 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
125		- 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
126		- 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
127		- 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
128		- 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
129		- 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
130		- 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
131		- 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
132		- 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
	124	+ 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
	125	+ 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
	126	+ 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
	127	+ 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
	128	+ 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
	129	+ 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
	130	+ 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
	131	+ 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
	132	+ 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
133	133
134	134	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
135		- 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
136		- 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
137		- 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
138		- 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
139		- 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
140		- 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
141		- 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
142		- 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
143		- 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
	135	+ 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
	136	+ 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
	137	+ 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
	138	+ 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
	139	+ 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
	140	+ 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
	141	+ 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
	142	+ 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
	143	+ 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
144	144
145	145	\| from and to eigenstates \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
146		- 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
147		- 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
148		- 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
149		- 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
150		- 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
151		- 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
152		- 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
153		- 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
	146	+ 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
	147	+ 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
	148	+ 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
	149	+ 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
	150	+ 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
	151	+ 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
	152	+ 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
	153	+ 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
154	154
155	155
156		- Elapsed time(omp) for the CIS = 0.004687[s].
	156	+ Elapsed time(omp) for the CIS = 0.002540[s].
157	157	******** DONE: ZINDO/S-CIS ********
158	158
159	159
160	160	Summary for memory usage:
161		- Max Heap: 0.012352[MB].
	161	+ Max Heap: 0.019012[MB].
162	162	Current Heap(Leaked): 0.000000[MB].
163	163
164	164
165	165	>>>>> The MolDS finished normally! <<<<<
166		- >>>>> CPU time: 0.02[s]. <<<<<
	166	+ >>>>> CPU time: 0.06[s]. <<<<<
167	167	>>>>> Elapsed time: 0[s]. <<<<<
168		- >>>>> Elapsed time(OMP): 0.0294731[s]. <<<<<
	168	+ >>>>> Elapsed time(OMP): 0.0569069[s]. <<<<<
169	169	>>>>> See you. <<<<<
170	170
171	171

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