diff options
24 files changed, 121 insertions, 8369 deletions
diff --git a/lib/spack/spack/directives.py b/lib/spack/spack/directives.py index dda9fb32d8..9cf00334a8 100644 --- a/lib/spack/spack/directives.py +++ b/lib/spack/spack/directives.py @@ -259,7 +259,7 @@ def provides(pkg, *specs, **kwargs): @directive('patches') -def patch(pkg, url_or_filename, level=1, when=None): +def patch(pkg, url_or_filename, level=1, when=None, **kwargs): """Packages can declare patches to apply to source. You can optionally provide a when spec to indicate that a particular patch should only be applied when the package's spec meets @@ -271,7 +271,7 @@ def patch(pkg, url_or_filename, level=1, when=None): cur_patches = pkg.patches.setdefault(when_spec, []) # if this spec is identical to some other, then append this # patch to the existing list. - cur_patches.append(Patch(pkg, url_or_filename, level)) + cur_patches.append(Patch.create(pkg, url_or_filename, level, **kwargs)) @directive('variants') diff --git a/lib/spack/spack/fetch_strategy.py b/lib/spack/spack/fetch_strategy.py index 2becf9ed04..4374587250 100644 --- a/lib/spack/spack/fetch_strategy.py +++ b/lib/spack/spack/fetch_strategy.py @@ -286,6 +286,8 @@ class URLFetchStrategy(FetchStrategy): "URLFetchStrategy couldn't find archive file", "Failed on expand() for URL %s" % self.url) + if not self.extension: + self.extension = extension(self.archive_file) decompress = decompressor_for(self.archive_file, self.extension) # Expand all tarballs in their own directory to contain @@ -313,7 +315,8 @@ class URLFetchStrategy(FetchStrategy): shutil.move(os.path.join(tarball_container, f), os.path.join(self.stage.path, f)) os.rmdir(tarball_container) - + if not files: + os.rmdir(tarball_container) # Set the wd back to the stage when done. self.stage.chdir() diff --git a/lib/spack/spack/patch.py b/lib/spack/spack/patch.py index 0bd9f5d29d..ee83748319 100644 --- a/lib/spack/spack/patch.py +++ b/lib/spack/spack/patch.py @@ -24,62 +24,106 @@ ############################################################################## import os -from llnl.util.filesystem import join_path - import spack -import spack.stage import spack.error +import spack.stage +import spack.fetch_strategy as fs +from llnl.util.filesystem import join_path from spack.util.executable import which -# Patch tool for patching archives. -_patch = which("patch", required=True) - class Patch(object): - """This class describes a patch to be applied to some expanded - source code.""" + """Base class to describe a patch that needs to be applied to some + expanded source code. + """ + + @staticmethod + def create(pkg, path_or_url, level, **kwargs): + """ + Factory method that creates an instance of some class derived from + Patch + + Args: + pkg: package that needs to be patched + path_or_url: path or url where the patch is found + level: patch level + + Returns: + instance of some Patch class + """ + # Check if we are dealing with a URL + if '://' in path_or_url: + return UrlPatch(pkg, path_or_url, level, **kwargs) + # Assume patches are stored in the repository + return FilePatch(pkg, path_or_url, level) def __init__(self, pkg, path_or_url, level): - self.pkg_name = pkg.name + # Check on level (must be an integer > 0) + if not isinstance(level, int) or not level >= 0: + raise ValueError("Patch level needs to be a non-negative integer.") + # Attributes shared by all patch subclasses self.path_or_url = path_or_url - self.path = None - self.url = None self.level = level + # self.path needs to be computed by derived classes + # before a call to apply + self.path = None if not isinstance(self.level, int) or not self.level >= 0: raise ValueError("Patch level needs to be a non-negative integer.") - if '://' in path_or_url: - self.url = path_or_url - else: - pkg_dir = spack.repo.dirname_for_package_name(self.pkg_name) - self.path = join_path(pkg_dir, path_or_url) - if not os.path.isfile(self.path): - raise NoSuchPatchFileError(pkg_name, self.path) - def apply(self, stage): - """Fetch this patch, if necessary, and apply it to the source - code in the supplied stage. + """Apply the patch at self.path to the source code in the + supplied stage + + Args: + stage: stage for the package that needs to be patched """ stage.chdir_to_source() + # Use -N to allow the same patches to be applied multiple times. + _patch = which("patch", required=True) + _patch('-s', '-p', str(self.level), '-i', self.path) + + +class FilePatch(Patch): + """Describes a patch that is retrieved from a file in the repository""" + def __init__(self, pkg, path_or_url, level): + super(FilePatch, self).__init__(pkg, path_or_url, level) - patch_stage = None - try: - if self.url: - # use an anonymous stage to fetch the patch if it is a URL - patch_stage = spack.stage.Stage(self.url) - patch_stage.fetch() - patch_file = patch_stage.archive_file - else: - patch_file = self.path - - # Use -N to allow the same patches to be applied multiple times. - _patch('-s', '-p', str(self.level), '-i', patch_file) - - finally: - if patch_stage: - patch_stage.destroy() + pkg_dir = spack.repo.dirname_for_package_name(pkg.name) + self.path = join_path(pkg_dir, path_or_url) + if not os.path.isfile(self.path): + raise NoSuchPatchFileError(pkg.name, self.path) + + +class UrlPatch(Patch): + """Describes a patch that is retrieved from a URL""" + def __init__(self, pkg, path_or_url, level, **kwargs): + super(UrlPatch, self).__init__(pkg, path_or_url, level) + self.url = path_or_url + self.md5 = kwargs.get('md5') + + def apply(self, stage): + """Retrieve the patch in a temporary stage, computes + self.path and calls `super().apply(stage)` + + Args: + stage: stage for the package that needs to be patched + """ + fetcher = fs.URLFetchStrategy(self.url, digest=self.md5) + mirror = join_path( + os.path.dirname(stage.mirror_path), + os.path.basename(self.url) + ) + with spack.stage.Stage(fetcher, mirror_path=mirror) as patch_stage: + patch_stage.fetch() + patch_stage.check() + patch_stage.cache_local() + patch_stage.expand_archive() + self.path = os.path.abspath( + os.listdir(patch_stage.path).pop() + ) + super(UrlPatch, self).apply(stage) class NoSuchPatchFileError(spack.error.SpackError): diff --git a/lib/spack/spack/stage.py b/lib/spack/spack/stage.py index c0dfbba987..7e6b543799 100644 --- a/lib/spack/spack/stage.py +++ b/lib/spack/spack/stage.py @@ -545,6 +545,10 @@ class StageComposite: def archive_file(self): return self[0].archive_file + @property + def mirror_path(self): + return self[0].mirror_path + class DIYStage(object): """Simple class that allows any directory to be a spack stage.""" diff --git a/lib/spack/spack/util/compression.py b/lib/spack/spack/util/compression.py index 982a02d021..806465dc4e 100644 --- a/lib/spack/spack/util/compression.py +++ b/lib/spack/spack/util/compression.py @@ -46,6 +46,9 @@ def decompressor_for(path, extension=None): path.endswith('.zip')): unzip = which('unzip', required=True) return unzip + if extension and re.match(r'gz', extension): + gunzip = which('gunzip', required=True) + return gunzip tar = which('tar', required=True) tar.add_default_arg('-xf') return tar diff --git a/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch b/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch deleted file mode 100755 index eda3c42ca9..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch +++ /dev/null @@ -1,46 +0,0 @@ -Index: src/config/makefile.h -=================================================================== ---- src/config/makefile.h (revision 27729) -+++ src/config/makefile.h (revision 27844) -@@ -2257,11 +2258,7 @@ - DEFINES += -DFDIST - endif - --_TOOLS_BUILD= $(shell [ -e ${NWCHEM_TOP}/src/tools/build/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SQRT/ {print "Y"}') -- --ifeq ($(_TOOLS_BUILD),Y) - _USE_SCALAPACK = $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK\ 1/ {print "Y"}') --endif - - ifeq ($(_USE_SCALAPACK),Y) - DEFINES += -DSCALAPACK -@@ -2286,8 +2283,8 @@ - -brename:.pdgetrf_,.pdgetrf \ - -brename:.pdgetrs_,.pdgetrs - endif -- CORE_LIBS += $(ELPA) $(SCALAPACK) $(PBLAS) $(BLACS) - endif -+ CORE_LIBS += $(ELPA) $(SCALAPACK) - - ifdef USE_64TO32 - CORE_LIBS += -l64to32 -@@ -2436,18 +2433,11 @@ - DEFINES += -DUSE_F90_ALLOCATABLE - endif - --ifeq ($(_TOOLS_BUILD),Y) - # lower level libs used by communication libraries - COMM_LIBS= $(shell grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 22-) - COMM_LIBS += $(shell grep ARMCI_NETWORK_LDFLAGS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 24-) - #comex bit --HAVE_COMEX = $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/comex/config.h| grep COMEX_NETWORK| awk ' / 1/ {print "Y"}') --ifeq ($(HAVE_COMEX),Y) --COMM_LIBS += $(shell grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) --#we often need pthread, let's add it --COMM_LIBS += -lpthread --endif --endif -+COMM_LIBS += $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) -lpthread - ifdef COMM_LIBS - CORE_LIBS += $(COMM_LIBS) - endif diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch deleted file mode 100644 index 6d903923b5..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch +++ /dev/null @@ -1,40 +0,0 @@ -Index: src/config/makefile.h -=================================================================== ---- src/config/makefile.h (revision 28470) -+++ src/config/makefile.h (revision 28471) -@@ -910,6 +910,7 @@ - GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) - GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) - GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) -+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) - endif - ifeq ($(GNU_GE_4_6),true) - DEFINES += -DGCC46 -@@ -921,6 +922,9 @@ - - FOPTIONS += -Warray-bounds - endif -+ ifeq ($(GNU_GE_6),true) -+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks -+ endif - ifdef USE_OPENMP - FOPTIONS += -fopenmp - LDOPTIONS += -fopenmp -@@ -1067,6 +1071,7 @@ - GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24) - GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) - GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) -+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) - ifeq ($(GNU_GE_4_6),true) - DEFINES += -DGCC46 - endif -@@ -1076,6 +1081,9 @@ - #gone FFLAGS_FORGA += -fno-aggressive-loop-optimizations - FOPTIONS += -Warray-bounds - endif # GNU_GE_4_8 -+ ifeq ($(GNU_GE_6),true) -+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks -+ endif - endif # GNUMAJOR - - ifdef USE_OPENMP diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch deleted file mode 100755 index 20964015a7..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch +++ /dev/null @@ -1,21 +0,0 @@ ---- src/config/makefile.h.orig 2016-07-22 08:45:52.100229544 -0700 -+++ src/config/makefile.h 2016-07-22 08:49:00.321422169 -0700 -@@ -1565,6 +1565,7 @@ - GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true) - GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true) - endif -+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true) - ifeq ($(GNU_GE_4_6),true) - DEFINES += -DGCC46 - endif -@@ -1942,6 +1943,10 @@ - FOPTIMIZE += -O3 - FOPTIMIZE += -mfpmath=sse -ffast-math - FOPTIMIZE += -fprefetch-loop-arrays #-ftree-loop-linear -+ ifeq ($(GNU_GE_6),true) -+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks -+ endif -+ - ifeq ($(GNU_GE_4_8),true) - FOPTIMIZE += -ftree-vectorize -fopt-info-vec - endif diff --git a/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch b/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch deleted file mode 100644 index 5bc7607050..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch +++ /dev/null @@ -1,15 +0,0 @@ -Index: src/util/util_getppn.c -=================================================================== ---- src/util/util_getppn.c (revision 27443) -+++ src/util/util_getppn.c (working copy) -@@ -32,7 +33,9 @@ - void FATR util_getppn_(Integer *ppn_out){ - - #if defined(__bgq__) -- *ppn_out = Kernel_ProcessCount(); -+ *ppn_out = (Integer) Kernel_ProcessCount(); -+ return; -+ if(0) { - #elif MPI_VERSION >= 3 - - int err; diff --git a/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch b/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch deleted file mode 100755 index 44005c0af3..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch +++ /dev/null @@ -1,21 +0,0 @@ -Index: src/util/GNUmakefile -=================================================================== ---- src/util/GNUmakefile (revision 27774) -+++ src/util/GNUmakefile (revision 27782) -@@ -234,7 +234,7 @@ - - USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \ - ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \ -- util_test_cholesky.F -+ util_test_cholesky.F dfill.f ga_lkain_2cpl3_ext.F ga_it2.F - - ifdef SPEECH - LIB_DEFINES += -DSPEECH -@@ -254,6 +254,7 @@ - ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ)) - DEFINES += -DNEED_LOC - LIB_DEFINES += -DNO_UTIL_TESTS -+LIB_DEFINES += -I/bgsys/drivers/ppcfloor/firmware/include -I/bgsys/drivers/ppcfloor/spi/include/kernel - endif - - ifdef SLURM diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch deleted file mode 100755 index 81061a983a..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch +++ /dev/null @@ -1,26 +0,0 @@ -Index: src/nwdft/scf_dft/dft_scf.F -=================================================================== ---- src/nwdft/scf_dft/dft_scf.F (revision 28116) -+++ src/nwdft/scf_dft/dft_scf.F (revision 28117) -@@ -1884,6 +1884,13 @@ - if (abs(Edisp).gt.0.0d0) then - write(LuOut,224)Edisp - endif -+ if (cosmo_on.and.cosmo_phase.eq.2) then -+ if (do_cosmo_smd) then -+ write(LuOut,225) ecosmo+gcds -+ else -+ write(LuOut,225) ecosmo -+ end if -+ endif - if (do_zora) write(luout,2221) ener_scal - write(luout,2222) rho_n - write(luout,2223) dft_time -@@ -2457,6 +2464,7 @@ - & ' Correlation energy =', f22.12/ - & ' Nuclear repulsion energy =', f22.12/) - 224 format(' Dispersion correction =', f22.12/) -+ 225 format(' COSMO energy =', f22.12/) - c - 2221 format(' Scaling correction =', f22.12/) - 2222 format(' Numeric. integr. density =', f22.12/) diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch deleted file mode 100755 index 2f56e268ab..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch +++ /dev/null @@ -1,172 +0,0 @@ -Index: src/solvation/hnd_cosmo_lib.F -=================================================================== ---- src/solvation/hnd_cosmo_lib.F (revision 27880) -+++ src/solvation/hnd_cosmo_lib.F (revision 27881) -@@ -92,26 +92,32 @@ - c & i_init,init)) - c & call errquit('hnd_cosset, malloc of init failed',911,MA_ERR) - c -- stat = .true. -- stat = stat.and.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10) -- stat = stat.and.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20) -- stat = stat.and.ma_push_get(mt_int, nat,"nspa",l_i30,i30) -- stat = stat.and.ma_push_get(mt_int, nat,"nppa",l_i40,i40) -- stat = stat.and.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50) -- stat = stat.and.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60) -- stat = stat.and.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70) -- stat = stat.and.ma_push_get(mt_log, mxface*nat,"insseg", -- & l_i80,i80) -- stat = stat.and.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa", -- & l_i90,i90) -- stat = stat.and.ma_push_get(mt_int, mxface*nat,"ijkspa", -- & l_i100,i100) -- stat = stat.and.ma_push_get(mt_int, mxface*nat,"numpps", -- & l_i110,i110) -- stat = stat.and.ma_push_get(mt_dbl,3*mxapex ,"apex", -- & l_i120,i120) -- stat = stat.and.ma_push_get(mt_dbl, mxface*nat,"xyzff", -- & l_i130,i130) -+ if(.not.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10)) -+ c call errquit('hndcosset: not enuf mem',0,MA_ERR) -+ if(.not.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20)) -+ c call errquit('hndcosset: not enuf mem',1,MA_ERR) -+ if(.not.ma_push_get(mt_int, nat,"nspa",l_i30,i30)) -+ c call errquit('hndcosset: not enuf mem',2,MA_ERR) -+ if(.not.ma_push_get(mt_int, nat,"nppa",l_i40,i40)) -+ c call errquit('hndcosset: not enuf mem',3,MA_ERR) -+ if(.not.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50)) -+ c call errquit('hndcosset: not enuf mem',4,MA_ERR) -+ if(.not.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60)) -+ c call errquit('hndcosset: not enuf mem',5,MA_ERR) -+ if(.not.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70)) -+ c call errquit('hndcosset: not enuf mem',6,MA_ERR) -+ if(.not.ma_push_get(mt_log, mxface*nat,"insseg",l_i80,i80)) -+ c call errquit('hndcosset: not enuf mem',7,MA_ERR) -+ if(.not.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",l_i90,i90)) -+ c call errquit('hndcosset: not enuf mem',8,MA_ERR) -+ if(.not.ma_push_get(mt_int, mxface*nat,"ijkspa",l_i100,i100)) -+ c call errquit('hndcosset: not enuf mem',9,MA_ERR) -+ if(.not.ma_push_get(mt_int, mxface*nat,"numpps",l_i110,i110)) -+ c call errquit('hndcosset: not enuf mem',10,MA_ERR) -+ if(.not.ma_push_get(mt_dbl,3*mxapex ,"apex",l_i120,i120)) -+ c call errquit('hndcosset: not enuf mem',11,MA_ERR) -+ if(.not.ma_push_get(mt_dbl, mxface*nat,"xyzff",l_i130,i130)) -+ c call errquit('hndcosset: not enuf mem',12,MA_ERR) - c i10 =init ! xyzatm(3,nat) - c i20 =i10 +3*nat ! ratm( nat) - c i30 =i20 + nat ! nspa( nat) -@@ -129,9 +135,10 @@ - c - call hnd_cossrf(nat,c,radius,nat,mxface,mxapex, - 1 dbl_mb(i10),dbl_mb(i20),int_mb(i30),int_mb(i40), -- 2 int_mb(i50),dbl_mb(i60),int_mb(i70), -- 3 log_mb(i80),dbl_mb(i90),int_mb(i100),int_mb(i110), -+ 2 int_mb(i50),dbl_mb(i60),int_mb(i70),log_mb(i80), -+ 3 dbl_mb(i90),int_mb(i100),int_mb(i110), - 4 dbl_mb(i120),dbl_mb(i130),rtdb) -+ - c - c ----- release memory block ----- - c -@@ -157,7 +164,7 @@ - #include "global.fh" - #include "stdio.fh" - #include "cosmoP.fh" --c -+#include "mafdecls.fh" - integer rtdb, nat - integer mxatm - integer mxfac -@@ -261,6 +268,7 @@ - c - c ----- create -solvent accessible surface- of the molecule ----- - c -+ - call hnd_cossas(nat,xyzatm,ratm,mxatm, - 1 nspa,nppa,xyzspa,ijkspa, - 2 nseg,nfac,xyzseg,ijkseg,insseg, -@@ -366,6 +374,7 @@ - #include "stdio.fh" - #include "bq.fh" - #include "prop.fh" -+cnew - #include "cosmoP.fh" - c - integer rtdb !< [Input] The RTDB handle -@@ -410,7 +419,6 @@ - integer numpps( mxface,mxatom) - double precision xyzff( mxface,mxatom) - double precision zero, one -- data zero /0.0d+00/ - data one /1.0d+00/ - integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz - integer l_efclb, k_efclb, k_efciat, l_efciat -@@ -464,7 +472,7 @@ - do i=1,mxface - ijkspa(i,iat)=0 - numpps(i,iat)=0 -- xyzff(i,iat)=zero -+ xyzff(i,iat)=0d0 - enddo - enddo - c -@@ -473,7 +481,7 @@ - c - do iat=1,nat - c -- if(ratm(iat).ne.zero) then -+ if(ratm(iat).ne.0d0) then - do iseg=1,nseg - ijkspa(iseg,iat)=ijkseg(iseg) - xyzff(iseg,iat)=one -@@ -515,7 +523,7 @@ - enddo - endif - else if (do_cosmo_model.eq.DO_COSMO_YK) then -- if((jat.ne.iat).and.(ratm(jat).ne.zero) -+ if((jat.ne.iat).and.(ratm(jat).ne.0d0) - 1 .and.(dij.lt.(ratm(iat)+rout(jat)))) then - do iseg=1,nseg - dum=dist(xyzspa(1,iseg,iat), -@@ -615,7 +623,7 @@ - c - nefc = 0 - do iat=1,nat -- if(ratm(iat).ne.zero) then -+ if(ratm(iat).ne.0d0) then - do iseg=1,nseg - if(.not.insseg(iseg,iat)) nefc = nefc+1 - enddo -@@ -639,11 +647,11 @@ - c save segment surfaces - c save segment to atom mapping - c -- srfmol=zero -- volmol=zero -+ srfmol=0d0 -+ volmol=0d0 - ief =0 - do iat=1,nat -- if(ratm(iat).ne.zero) then -+ if(ratm(iat).ne.0d0) then - if (do_cosmo_model.eq.DO_COSMO_KS) then - ratm_real=ratm(iat)-rsolv/bohr - else if (do_cosmo_model.eq.DO_COSMO_YK) then -@@ -720,7 +728,7 @@ - endif - c - do ief=1,nefc -- dbl_mb(k_efcz+ief-1)=zero -+ dbl_mb(k_efcz+ief-1)=0d0 - enddo - do ief=1,nefc - byte_mb(k_efclb+(ief-1)*8)=' ' -@@ -877,6 +885,8 @@ - implicit double precision (a-h,o-z) - #include "global.fh" - #include "stdio.fh" -+cnew -+#include "cosmoP.fh" - c - c ----- starting from -icosahedron- ----- - c diff --git a/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch deleted file mode 100755 index 39db87ea7d..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch +++ /dev/null @@ -1,45 +0,0 @@ -Index: src/dplot/dplot_input.F -=================================================================== ---- src/dplot/dplot_input.F (revision 27986) -+++ src/dplot/dplot_input.F (revision 27987) -@@ -63,6 +63,7 @@ - iroot = 1 - ltransden = .true. - ldiffden = .false. -+ tol_rho = 1d-40 - c - c try to get a scf movecs - c -@@ -263,10 +264,10 @@ - goto 10 - c - 1998 continue -- tol_rho = 1d-15 - If (.not. inp_f(tol_rho)) - & Call ErrQuit('DPlot_Input: failed to read tol_rho',0, - & INPUT_ERR) -+ tol_rho=max(1d-99,tol_rho) - goto 10 - c - 1999 continue -Index: src/dplot/dplot_dump.F -=================================================================== ---- src/dplot/dplot_dump.F (revision 27986) -+++ src/dplot/dplot_dump.F (revision 27987) -@@ -90,7 +90,7 @@ - . No_Of_Spacings(3)) - 99498 format(6E13.5) - enddo -- else -+ else - Do i = 1, nGrid - Write(Out_Unit,'(f15.10)')values(i) - End Do -@@ -107,6 +107,7 @@ - End Do - AppCh = Sum*Volume - Write(LuOut,*) -+ Write(LuOut,'(a,e30.5)')' Tol_rho = ',tol_rho - Write(LuOut,'(a,f30.5)')' Sum of elements = ',sum - Write(LuOut,'(a,f30.5)')' Integration volume = ',volume - Write(LuOut,'(a,f30.5)')' Integrated Charge = ',AppCh diff --git a/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch b/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch deleted file mode 100755 index 24c777d78d..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch +++ /dev/null @@ -1,13 +0,0 @@ -Index: src/driver/opt_drv.F -=================================================================== ---- src/driver/opt_drv.F (revision 28005) -+++ src/driver/opt_drv.F (revision 28006) -@@ -1641,7 +1641,7 @@ - double precision lattice(6), scaler(3) ! periodic scaling - double precision dum1,dum2,dum3 - double precision smalleig -- parameter (smalleig = 1.0d-4) -+ parameter (smalleig = 1.0d-8) - logical geom_print_zmatrix - external geom_print_zmatrix - logical ophigh diff --git a/var/spack/repos/builtin/packages/nwchem/ga_argv.patch b/var/spack/repos/builtin/packages/nwchem/ga_argv.patch deleted file mode 100755 index ba13484f7e..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/ga_argv.patch +++ /dev/null @@ -1,24 +0,0 @@ -Index: src/tools/ga-5-4/gaf2c/gaf2c.c -=================================================================== ---- src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10630) -+++ src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10631) -@@ -106,6 +106,7 @@ - } - *argc = iargc; - *argv = iargv; -+ iargv[iargc] = 0; - } - - -Index: src/tools/ga-5-4/tcgmsg/fapi.c -=================================================================== ---- src/tools/ga-5-4/tcgmsg/fapi.c (revision 10630) -+++ src/tools/ga-5-4/tcgmsg/fapi.c (revision 10631) -@@ -197,6 +197,7 @@ - argv[i] = strdup(arg); - } - -+ argv[argc] = 0; - tcgi_pbegin(argc, argv); - free(argv); - } diff --git a/var/spack/repos/builtin/packages/nwchem/ga_defs.patch b/var/spack/repos/builtin/packages/nwchem/ga_defs.patch deleted file mode 100755 index f7fc469665..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/ga_defs.patch +++ /dev/null @@ -1,25 +0,0 @@ -Index: src/util/util_mpinap.c -=================================================================== ---- src/util/util_mpinap.c (revision 28079) -+++ src/util/util_mpinap.c (revision 28083) -@@ -17,7 +17,7 @@ - #ifdef MPI - MPI_Comm_rank(MPI_COMM_WORLD,&myid); - #else -- myid=ga_nodeid_(); -+ myid=GA_Nodeid(); - #endif - sleeptime=(myid+1)/((long) *factor); - #ifdef DEBUG -Index: src/util/util_getppn.c -=================================================================== ---- src/util/util_getppn.c (revision 28079) -+++ src/util/util_getppn.c (revision 28083) -@@ -8,6 +8,7 @@ - #include <unistd.h> - #include <mpi.h> - #include "ga.h" -+#include "ga-mpi.h" - #include "typesf2c.h" - - #if defined(__bgq__) diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index b15c1c02fd..a8b9f3d3e2 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -44,26 +44,33 @@ class Nwchem(Package): depends_on('python@2.7:2.8', type=nolink) # patches for 6.6-27746: - # TODO: add support for achived patches, i.e. - # http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz - patch('Config_libs66.patch', when='@6.6', level=0) - patch('Gcc6_optfix.patch', when='@6.6', level=0) - patch('Util_gnumakefile.patch', when='@6.6', level=0) - patch('cosmo_dftprint.patch', when='@6.6', level=0) - patch('cosmo_meminit.patch', when='@6.6', level=0) - patch('dplot_tolrho.patch', when='@6.6', level=0) - patch('driver_smalleig.patch', when='@6.6', level=0) - patch('ga_argv.patch', when='@6.6', level=0) - patch('ga_defs.patch', when='@6.6', level=0) - patch('raman_displ.patch', when='@6.6', level=0) - patch('sym_abelian.patch', when='@6.6', level=0) - patch('tddft_mxvec20.patch', when='@6.6', level=0) - patch('tools_lib64.patch', when='@6.6', level=0) - patch('txs_gcc6.patch', when='@6.6', level=0) - patch('Util_getppn.patch', when='@6.6', level=0) - patch('xccvs98.patch', when='@6.6', level=0) - patch('zgesdv.patch', when='@6.6', level=0) - patch('Gcc6_macs_optfix.patch', when='@6.6', level=0) + urls_for_patches = { + '@6.6': [ + ('http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz', 'f91c6a04df56e228fe946291d2f38c9a'), + ('http://www.nwchem-sw.org/images/Tools_lib64.patch.gz', 'b71e8dbad27f1c97b60a53ec34d3f6e0'), + ('http://www.nwchem-sw.org/images/Config_libs66.patch.gz', 'cc4be792e7b5128c3f9b7b1167ade2cf'), + ('http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz', '1d94685bf3b72d8ecd40c46334348ca7'), + ('http://www.nwchem-sw.org/images/Sym_abelian.patch.gz', 'b19cade61c787916a73a4aaf6e2445d6'), + ('http://www.nwchem-sw.org/images/Xccvs98.patch.gz', 'b9aecc516a3551dcf871cb2f066598cb'), + ('http://www.nwchem-sw.org/images/Dplot_tolrho.patch.gz', '0a5bdad63d2d0ffe46b28db7ad6d9cec'), + ('http://www.nwchem-sw.org/images/Driver_smalleig.patch.gz', 'c3f609947220c0adb524b02c316b5564'), + ('http://www.nwchem-sw.org/images/Ga_argv.patch.gz', '7a665c981cfc17187455e1826f095f6f'), + ('http://www.nwchem-sw.org/images/Raman_displ.patch.gz', 'ed334ca0b2fe81ce103ef8cada990c4c'), + ('http://www.nwchem-sw.org/images/Ga_defs.patch.gz', '0c3cab4d5cbef5acac16ffc5e6f869ef'), + ('http://www.nwchem-sw.org/images/Zgesvd.patch.gz', '8fd5a11622968ef4351bd3d5cddce8f2'), + ('http://www.nwchem-sw.org/images/Cosmo_dftprint.patch.gz', '64dcf27f3c6ced2cadfb504fa66e9d08'), + ('http://www.nwchem-sw.org/images/Txs_gcc6.patch.gz', '56595a7252da051da13f94edc54fe059'), + ('http://www.nwchem-sw.org/images/Gcc6_optfix.patch.gz', 'c6642c21363c09223784b47b8636047d'), + ('http://www.nwchem-sw.org/images/Util_gnumakefile.patch.gz', 'af74ea2e32088030137001ce5cb047c5'), + ('http://www.nwchem-sw.org/images/Util_getppn.patch.gz', '8dec8ee198bf5ec4c3a22a6dbf31683c'), + ('http://www.nwchem-sw.org/images/Gcc6_macs_optfix.patch.gz', 'a891a2713aac8b0423c8096461c243eb'), + ('http://www.nwchem-sw.org/images/Notdir_fc.patch.gz', '2dc997d4ab3719ac7964201adbc6fd79') + ] + } + # Iterate over patches + for condition, urls in urls_for_patches.iteritems(): + for url, md5 in urls: + patch(url, when=condition, level=0, md5=md5) def install(self, spec, prefix): scalapack = spec['scalapack'].scalapack_libs diff --git a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch deleted file mode 100755 index 7ff9b65ea5..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch +++ /dev/null @@ -1,311 +0,0 @@ -Index: src/property/raman_input.F -=================================================================== ---- src/property/raman_input.F (revision 28032) -+++ src/property/raman_input.F (revision 28033) -@@ -47,6 +47,7 @@ - c - c set some defaults - c -+ field=' ' - plot = 'normal' ! normal or resonance - line = 'lorentzian' ! lorentzian (l) or gaussian (g) lineshape - width = 20.0D+00 ! full-width at half maximum (FWHM) in 1/cm -@@ -54,7 +55,6 @@ - hyperraman = .false. ! flag to calculate hyperaman terms - vroa = .false. ! flag to calculate vibrational raman spec - rmmodes = 0 -- first = 7 - last = 10000 - low = 0.0D+00 - high = 100000.0D+00 -@@ -132,9 +132,9 @@ - else if(inp_compare(.false.,'first',test)) then - if(.not. inp_i(first)) - $ call errquit(pname//'missing value for first',911, INPUT_ERR) -- if (.not. rtdb_put(rtdb,'raman:first',mt_int,1,first)) -- $ call errquit(pname//'rtdb put failed',0, RTDB_ERR) --c --- determine first normal mode to use --- -+c --- not setting default here, it will be set later after -+c frequency calculation has been done so we know if we have -+c a linear molecule or not - else if(inp_compare(.false.,'last',test)) then - if(.not. inp_i(last)) ! FA-06-16-12 bug-fixed (BEF: first AFT: last) - $ call errquit(pname//'missing value for last',911, INPUT_ERR) -Index: src/property/task_raman.F -=================================================================== ---- src/property/task_raman.F (revision 28032) -+++ src/property/task_raman.F (revision 28033) -@@ -59,6 +59,7 @@ - - integer j,pos,first0 ! FA-06-15-12 - logical preraman ! FA-06-18-12 -+ logical linear - - character*32 pname - -@@ -107,6 +108,12 @@ - $ call errquit(pname//'rtdb_put freq_done',911, RTDB_ERR) - endif - c -+c --------Figure out if molecule is linear------------ -+ -+c if vib module doesn't list molecule as linear, assume it is not -+ if (.not. rtdb_get(rtdb,'vib:linear',mt_log,1,linear)) -+ $ linear=.false. -+c - c --------Create/load reference geometry to get the number of atoms------------ - - if (.not.geom_create(geom,'geometry')) call errquit -@@ -116,7 +123,11 @@ - if (.not. geom_ncent(geom,nat)) - & call errquit(pname//'geom_ncent failed?',3, GEOM_ERR) - nc = nat*3 -- rmmodes = nc-6 -+ if (linear) then -+ rmmodes = nc-5 -+ else -+ rmmodes = nc-6 -+ end if - - c if (ga_nodeid().eq.0) then - c write(*,1) nat,nc,rmmodes -@@ -146,8 +157,13 @@ - $ low = 0.0D+00 ! lowest wavenumber normal mode to use - if (.not. rtdb_get(rtdb,'raman:high',mt_dbl,1,high)) - $ high = 100000.0D+00 ! Highest wavenumber normal mode to use -- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) -- $ first = 7 ! first normal mode to use -+ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then -+ if (linear) then -+ first = 6 ! first normal mode to use -+ else -+ first = 7 ! first normal mode to use -+ end if -+ end if - if (.not. rtdb_get(rtdb,'raman:last',mt_int,1,last)) - $ last = 10000 ! last normal mode to use - if (.not. rtdb_get(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) -@@ -156,7 +172,11 @@ - $ vroa = .false. ! # flag to calculate vibrational - if (.not. rtdb_get(rtdb,'raman:preraman',mt_log,1,preraman)) - $ preraman = .false. ! # flag to do task_freq() and leave -- first0=7 ! constant -+ if (linear) then -+ first0=6 ! constant -+ else -+ first0=7 ! constant -+ end if - c ======== FA-debug =============== START - c if (ga_nodeid().eq.0) then - c write(*,2) plot,line,width,step_size,steps -@@ -172,8 +192,13 @@ - rmmodes = nc - c - c --- in case we want overide the defaults for modes to include --- -- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) -- $ first = 7 ! srtep size for displacement along modes -+ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then -+ if (linear) then -+ first = 6 ! srtep size for displacement along modes -+ else -+ first = 7 ! srtep size for displacement along modes -+ end if -+ end if - endif - c - c ----------alocate space for freq and normal modes---------------------------- -@@ -294,7 +319,7 @@ - c ------------enough setup really do the calculation------------------------ - if (.not.preraman) then - call task_raman_doit(rtdb,geom,nc,nat, -- & first0, ! = 7 constant -+ & first0, ! = 6 or 7 - & first,last,rmmodes, - & steps,nfreq,plot,line,width, - & step_size, -@@ -336,7 +361,7 @@ - c - c == perform raman calculation == - subroutine task_raman_doit(rtdb,geom,nc,nat, -- & first0, ! = 7 constant -+ & first0, ! = 6 or 7 - & first,last,rmmodes, - & steps,nfreq, - & plot,line,width, -@@ -495,7 +520,7 @@ - & lbl_raman, ! in: raman label - & begin, ! in: - & last, ! in: -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -519,7 +544,7 @@ - & lbl_raman, ! in: raman label - & mode_ini, ! in: - & mode_end, ! in: -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -541,7 +566,7 @@ - & lbl_raman, ! in: raman label - & begin, ! in: starting mode - & last, ! in: ending mode -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -596,7 +621,7 @@ - & rmmodes, ! in: total nr. modes - & rminfo, ! in: stores raman info - & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -757,7 +782,8 @@ - & step_size, - & rminfo, - & eigenvecs, -- & mass) -+ & mass, -+ & first0) - c ======== FA: Writing to file rminfo ========= START - c if (ga_nodeid().eq.0) - c & write(*,*) 'BEF raman_write() ...' -@@ -783,7 +809,7 @@ - & lbl_raman, ! in: raman label - & begin, ! in: starting mode - & last, ! in: ending mode -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -890,7 +916,7 @@ - & rmmodes, ! in: total nr. modes - & rminfo, ! in: stores raman info - & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -915,7 +941,7 @@ - & lbl_raman, ! in: raman label - & mode_ini, ! in: - & mode_end, ! in: -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -1036,7 +1062,7 @@ - & rmmodes, ! in: total nr. modes - & rminfo, ! in: stores raman info - & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -1058,7 +1084,7 @@ - & lbl_raman, ! in: raman label - & begin, ! in: - & last, ! in: -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -@@ -1139,7 +1165,7 @@ - & rmmodes, ! in: total nr. modes - & rminfo, ! in: stores raman info - & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms) -- & first0, ! in: = 7 constant -+ & first0, ! in: = 6 or 7 - & eigenvecs, ! in: hessian data (modes) - & eigenvals, ! in: hessian data (frequencies) - & mass, ! in: mass(i) i=1,nat -Index: src/property/raman.F -=================================================================== ---- src/property/raman.F (revision 28032) -+++ src/property/raman.F (revision 28033) -@@ -29,8 +29,8 @@ - integer rtdb ! [input] rtdb handle - integer natom ! [input] number of atoms - integer nat3 ! [input] 3*number of atoms -- integer first ! first mode to consider in aoresponse (default =7 ramana =1 hyperraman) -- integer tmpmode ! set to fill rminfo from 1 ( not 7 for raman calc) -+ integer first ! first mode to consider in aoresponse (default =6 or 7 raman =1 hyperraman) -+ integer tmpmode ! set to fill rminfo from 1 ( not 6 or 7 for raman calc) - integer rmmodes ! # of raman active modes - - double precision rminfo(rmmodes,4) ! data for raman spec -@@ -41,6 +41,10 @@ - double precision ncoords(3,natom) ! [scratch] coords after step - double precision steps(3,natom) ! [scratch] step generated by vector and scaled - c -+ double precision length_of_step, scale -+ double precision ddot -+ external ddot -+c - parameter (bohr2ang=0.52917724924D+00) ! CONVERSION OF BOHR to ANGSTROMS - c -------------determine sign of the step--------------------------------- - if (iii.eq.1) then -@@ -57,13 +61,16 @@ - c & i4,',',i4,',',i4,',',i4,',',f15.8,')') - c ======= FA-check rminfo(x,1) ======== END - c -------------------------------------------------------------------- -- ivec = 1 -- do iatom = 1,natom -- do ixyz = 1,3 -- steps(ixyz,iatom)=sign*step_size*eigenvecs(ivec,imode) -- ivec = ivec + 1 -- enddo ! ixyz -- enddo ! iatom -+ ivec = 1 -+ do iatom = 1,natom -+ do ixyz = 1,3 -+ steps(ixyz,iatom)=eigenvecs(ivec,imode) -+ ivec = ivec + 1 -+ enddo ! ixyz -+ enddo ! iatom -+ length_of_step = sqrt(ddot(nat3,steps,1,steps,1)) -+ scale = sign*step_size/length_of_step -+ call dscal(nat3,scale,steps,1) - - call daxpy(nat3,1.0d00,steps,1,ncoords,1) ! mult coords - if (.not. geom_cart_coords_set(geom,ncoords)) -@@ -85,7 +92,8 @@ - & step_size,! in : step of finite differencing - & rminfo, ! in : Raman data - & eigenvecs,! in : normal modes eigenvectors (nat3,nat3) -- & mass) ! in : mass -+ & mass, ! in : mass -+ & first0) ! in : first nonzero mode (6 or 7) - c - c Authors: Jonathan Mullin, Northwestern University (ver 1: Jan. 2011) - c Fredy W. Aquino, Northwestern University (ver 2: Oct. 2012) -@@ -108,6 +116,7 @@ - integer imode ! mode # - integer natom ! [input] number of atoms - integer nat3 ! [input] 3*number of atoms -+ integer first0 ! [input] first nonzero mode (6 or 7) - c - double precision rminfo(rmmodes,4) ! raman data - double precision step_size,stepsize ! [input] step of finite differencing -@@ -134,7 +143,7 @@ - call dfill(3*natom,0.0D+00,tmode,1) ! - c zero - stepsize = zero -- m = imode - 6 -+ m = imode - first0 + 1 - j=1 - i=1 - ar2 = zero ! alpha real diff --git a/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch b/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch deleted file mode 100755 index 8db21440db..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch +++ /dev/null @@ -1,18 +0,0 @@ -Index: src/symmetry/sym_abelian.F -=================================================================== ---- src/symmetry/sym_abelian.F (revision 27901) -+++ src/symmetry/sym_abelian.F (revision 27902) -@@ -10,9 +10,11 @@ - c - character*8 group - integer nab, ind -- parameter (nab = 8) -+ parameter (nab = 18) - character*4 ab(nab) -- data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h'/ -+ data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h', -+ C 'C3','C4','C5','C6','C7','C8', -+ C 'C3h','C4h','C5h','C6h'/ - c - call sym_group_name(geom, group) - c diff --git a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch b/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch deleted file mode 100755 index 26a85820db..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch +++ /dev/null @@ -1,6858 +0,0 @@ -Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw -=================================================================== ---- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27754) -+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27755) -@@ -32,7 +32,7 @@ - cis - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -42,7 +42,7 @@ - algorithm 3 - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -50,7 +50,7 @@ - tddft - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -@@ -59,7 +59,7 @@ - algorithm 3 - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out -=================================================================== ---- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27754) -+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27755) -@@ -75,7 +75,7 @@ - - - -- Northwest Computational Chemistry Package (NWChem) 6.0 -+ Northwest Computational Chemistry Package (NWChem) 6.6 - ------------------------------------------------------ - - -@@ -83,7 +83,7 @@ - Pacific Northwest National Laboratory - Richland, WA 99352 - -- Copyright (c) 1994-2010 -+ Copyright (c) 1994-2015 - Pacific Northwest National Laboratory - Battelle Memorial Institute - -@@ -108,29 +108,31 @@ - Job information - --------------- - -- hostname = arcen -- program = ../../../bin/LINUX64/nwchem -- date = Thu Jan 27 21:34:51 2011 -+ hostname = moser -+ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem -+ date = Tue Oct 20 12:50:57 2015 - -- compiled = Thu_Jan_27_18:50:29_2011 -- source = /home/d3y133/nwchem-dev/nwchem-r19858M -- nwchem branch = Development -- input = tddft_h2o_mxvc20.nw -- prefix = tddft_h2o_dat. -- data base = ./tddft_h2o_dat.db -- status = startup -- nproc = 1 -- time left = -1s -+ compiled = Tue_Oct_20_12:33:43_2015 -+ source = /home/edo/nwchem-6.6 -+ nwchem branch = 6.6 -+ nwchem revision = 27746 -+ ga revision = 10594 -+ input = tddft_h2o_mxvc20.nw -+ prefix = tddft_h2o_dat. -+ data base = ./tddft_h2o_dat.db -+ status = startup -+ nproc = 1 -+ time left = -1s - - - - Memory information - ------------------ - -- heap = 16384001 doubles = 125.0 Mbytes -- stack = 16384001 doubles = 125.0 Mbytes -- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) -- total = 65536002 doubles = 500.0 Mbytes -+ heap = 13107194 doubles = 100.0 Mbytes -+ stack = 13107199 doubles = 100.0 Mbytes -+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) -+ total = 52428793 doubles = 400.0 Mbytes - verify = yes - hardfail = no - -@@ -246,9 +248,6 @@ - - - -- library name resolved from: .nwchemrc -- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/> -- - Basis "ao basis" -> "" (cartesian) - ----- - O (Oxygen) -@@ -306,6 +305,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -408,60 +425,71 @@ - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58808 -+ Max. records in memory = 2 Max. records in file = 17699 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 23 Max. recs in file = 94394 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968615 -- Stack Space remaining (MW): 16.38 16383754 -+ Heap Space remaining (MW): 12.69 12691738 -+ Stack Space remaining (MW): 13.11 13106924 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.3831043483 -8.55D+01 2.99D-02 3.76D-01 0.4 -- d= 0,ls=0.0,diis 2 -76.3778006993 5.30D-03 1.50D-02 4.71D-01 0.6 -- d= 0,ls=0.0,diis 3 -76.4187590600 -4.10D-02 1.91D-03 1.12D-02 0.8 -- d= 0,ls=0.0,diis 4 -76.4197294137 -9.70D-04 1.79D-04 8.76D-05 1.0 -- d= 0,ls=0.0,diis 5 -76.4197379183 -8.50D-06 8.11D-06 7.61D-08 1.3 -- d= 0,ls=0.0,diis 6 -76.4197379268 -8.52D-09 1.37D-06 1.22D-09 1.5 -+ d= 0,ls=0.0,diis 1 -76.3831043482 -8.55D+01 2.99D-02 3.76D-01 0.3 -+ d= 0,ls=0.0,diis 2 -76.3778001074 5.30D-03 1.50D-02 4.71D-01 0.5 -+ d= 0,ls=0.0,diis 3 -76.4187590321 -4.10D-02 1.91D-03 1.12D-02 0.6 -+ d= 0,ls=0.0,diis 4 -76.4197294136 -9.70D-04 1.79D-04 8.76D-05 0.8 -+ d= 0,ls=0.0,diis 5 -76.4197379182 -8.50D-06 8.11D-06 7.61D-08 0.9 -+ d= 0,ls=0.0,diis 6 -76.4197379267 -8.52D-09 1.37D-06 1.22D-09 1.0 - - -- Total DFT energy = -76.419737926815 -- One electron energy = -123.023412121603 -- Coulomb energy = 46.835755724753 -- Exchange-Corr. energy = -9.351522912517 -+ Total DFT energy = -76.419737926699 -+ One electron energy = -123.023412060652 -+ Coulomb energy = 46.835755655491 -+ Exchange-Corr. energy = -9.351522904089 - Nuclear repulsion energy = 9.119441382552 - - Numeric. integr. density = 10.000001105930 - -- Total iterative time = 1.4s -+ Total iterative time = 0.9s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, -2.2D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -2.2D-13, -2.5D-15, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.973144D-01 Symmetry=a1 -- MO Center= -4.3D-11, -6.3D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -4.8D-11, -1.9D-12, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422149 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422149 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=2.000000D+00 E=-5.149842D-01 Symmetry=b1 -- MO Center= 7.3D-11, -1.3D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 7.5D-11, -4.0D-13, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.513997 1 O px 7 0.247229 1 O px -@@ -469,103 +497,103 @@ - 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.710239D-01 Symmetry=a1 -- MO Center= -1.1D-11, -8.8D-25, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.3D-13, -1.9D-12, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.552652 1 O pz 6 -0.416361 1 O s -- 9 -0.364042 1 O pz 2 -0.174171 1 O s -+ 5 0.552652 1 O pz 6 0.416361 1 O s -+ 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.919627D-01 Symmetry=b2 -- MO Center= 6.4D-13, 4.5D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -1.6D-25, 3.6D-12, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 -- MO Center= 5.8D-11, 3.7D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -1.8D-11, -6.2D-25, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261194 1 O s 17 0.969306 2 H s -- 22 0.969306 3 H s 9 0.469997 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261194 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469997 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 -- MO Center= -1.0D-10, 4.6D-23, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -4.6D-12, -2.5D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.9D-10, 1.9D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 3.9D-10, 1.5D-13, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 -- MO Center= -4.5D-10, -8.2D-14, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -3.7D-10, -4.7D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647808 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566893 3 H s -- 16 0.566893 2 H s 9 -0.558050 1 O pz -+ 5 0.647808 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566893 2 H s -+ 21 0.566893 3 H s 9 -0.558050 1 O pz - 10 0.262150 1 O dxx 6 0.238810 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 -- MO Center= 8.8D-14, 1.3D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -2.5D-13, -5.7D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 -- MO Center= -2.5D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -7.9D-12, 5.6D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350168 1 O s 2 0.816729 1 O s -- 9 -0.807031 1 O pz 5 0.529853 1 O pz -- 21 -0.502430 3 H s 16 -0.502430 2 H s -- 22 0.381526 3 H s 17 0.381526 2 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350168 1 O s 2 -0.816729 1 O s -+ 9 0.807031 1 O pz 5 -0.529853 1 O pz -+ 16 0.502430 2 H s 21 0.502430 3 H s -+ 17 -0.381526 2 H s 22 -0.381526 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= 2.7D-13, -2.9D-25, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -1.3D-11, 1.3D-23, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 17 0.963662 2 H s -- 22 -0.963662 3 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152362 2 H s -- 21 -0.152362 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s -+ 21 0.152362 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 1.5D-11, -1.5D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 1.3D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -3.527322 1 O s 2 1.425462 1 O s -- 9 0.990461 1 O pz 17 0.770199 2 H s -- 22 0.770199 3 H s 10 0.625764 1 O dxx -- 5 -0.351436 1 O pz 15 0.333460 1 O dzz -- 21 0.326676 3 H s 16 0.326676 2 H s -+ 6 3.527322 1 O s 2 -1.425462 1 O s -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx -+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= 8.4D-12, -1.8D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.8D-13, 4.1D-13, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.177966 1 O dxy 19 0.350698 2 H py - 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -3.7D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -6.3D-12, -5.2D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323895 1 O s -- 10 0.255740 1 O dxx 25 0.248205 3 H pz -- 20 0.248205 2 H pz 13 0.245550 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255740 1 O dxx 20 0.248205 2 H pz -+ 25 0.248205 3 H pz 13 0.245550 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - center of mass -@@ -583,17 +611,17 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 - - -@@ -638,7 +666,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 100 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -648,27 +676,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32767375 doubles -- Available MA space size is 32766361 doubles -+ Available GA space size is 26213775 doubles -+ Available MA space size is 26212684 doubles - Length of a trial vector is 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 82875 doubles -+ Estimated peak GA usage is 1852875 doubles - Estimated peak MA usage is 51000 doubles - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -- 10 1 4 8 b1 0.75685 -0.37102 30.69 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 -+ 10 1 4 8 b1 -0.371 0.757 30.691 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -676,182 +704,142 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.24E+00 0.10+100 3.0 -- 2 20 0 0.30E-01 0.62E-01 3.0 -- 3 30 3 0.61E-02 0.11E-02 3.0 -- 4 37 7 0.13E-02 0.42E-04 2.2 -- 5 40 10 0.66E-04 0.29E-06 1.3 -+ 1 10 0 0.24E+00 0.10+100 1.9 -+ 2 20 0 0.30E-01 0.62E-01 2.0 -+ 3 30 3 0.61E-02 0.11E-02 1.9 -+ 4 37 7 0.13E-02 0.42E-04 1.5 -+ 5 40 10 0.66E-04 0.29E-06 0.8 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926699 a.u. - -- ------------------------------------------------------- -- Root 1 singlet b2 0.295377097 a.u. ( 8.0376232 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.26343 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Root 1 singlet b2 0.295377097 a.u. 8.0376 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26343 Z -0.00000 -+ Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.07629 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.95106 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.63778 YYZ 0.00000 YZZ -0.73751 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 b2 --- Virt. 6 a1 0.99951 -- ------------------------------------------------------- -- Root 2 singlet a2 0.369342122 a.u. ( 10.0503148 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.24181 XZ 0.00000 -+ Occ. 5 b2 --- Virt. 6 a1 -0.99951 -+ ---------------------------------------------------------------------------- -+ Root 2 singlet a2 0.369342122 a.u. 10.0503 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX -0.00000 XY 0.24181 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 7 b1 -0.99928 -- ------------------------------------------------------- -- Root 3 singlet a1 0.390030664 a.u. ( 10.6132789 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.63051 -- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 -+ Occ. 5 b2 --- Virt. 7 b1 -0.99928 -+ ---------------------------------------------------------------------------- -+ Root 3 singlet a1 0.390030664 a.u. 10.6133 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.63051 -+ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78260 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 -- Transition Moments ZZZ 3.69654 -- Dipole Oscillator Strength 0.10337 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 b1 --- Virt. 7 b1 0.14371 -- Occ. 4 a1 --- Virt. 6 a1 0.98714 -- ------------------------------------------------------- -- Root 4 singlet b1 0.469576735 a.u. ( 12.7778385 eV) -- ------------------------------------------------------- -- Transition Moments X -0.49420 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.07646 -+ Occ. 3 b1 --- Virt. 7 b1 -0.14371 -+ Occ. 4 a1 --- Virt. 6 a1 0.98714 -+ ---------------------------------------------------------------------------- -+ Root 4 singlet b1 0.469576735 a.u. 12.7778 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.49420 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.07646 - -- Occ. 3 b1 --- Virt. 6 a1 -0.21504 -- Occ. 4 a1 --- Virt. 7 b1 -0.97435 -- ------------------------------------------------------- -- Root 5 singlet b1 0.535612366 a.u. ( 14.5747602 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.21504 -+ Occ. 4 a1 --- Virt. 7 b1 0.97435 -+ ---------------------------------------------------------------------------- -+ Root 5 singlet b1 0.535612365 a.u. 14.5748 eV -+ ---------------------------------------------------------------------------- - Transition Moments X -1.12071 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 1.01277 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -7.65908 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -1.51267 XYZ 0.00000 XZZ -2.70320 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.44848 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 1.01277 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 b1 --- Virt. 6 a1 0.97526 -- Occ. 4 a1 --- Virt. 7 b1 -0.21256 -- ------------------------------------------------------- -- Root 6 singlet a1 0.663605983 a.u. ( 18.0576453 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.75398 -- Transition Moments XX -2.03689 XY 0.00000 XZ 0.00000 -+ Occ. 3 b1 --- Virt. 6 a1 -0.97526 -+ Occ. 4 a1 --- Virt. 7 b1 -0.21256 -+ ---------------------------------------------------------------------------- -+ Root 6 singlet a1 0.663605983 a.u. 18.0576 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.75398 -+ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.99076 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.90016 YZZ 0.00000 -- Transition Moments ZZZ 3.17499 -- Dipole Oscillator Strength 0.25150 -+ Dipole Oscillator Strength 0.25150 - -- Occ. 2 a1 --- Virt. 6 a1 0.09486 -- Occ. 3 b1 --- Virt. 7 b1 -0.96292 -- Occ. 4 a1 --- Virt. 6 a1 0.12508 -- Occ. 4 a1 --- Virt. 9 a1 -0.10386 -- Occ. 4 a1 --- Virt. 11 a1 -0.08161 -- Occ. 5 b2 --- Virt. 10 b2 -0.15800 -- ------------------------------------------------------- -- Root 7 singlet a2 0.962306522 a.u. ( 26.1857039 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 2 a1 --- Virt. 6 a1 0.09486 -+ Occ. 3 b1 --- Virt. 7 b1 0.96292 -+ Occ. 4 a1 --- Virt. 6 a1 0.12508 -+ Occ. 4 a1 --- Virt. 9 a1 0.10386 -+ Occ. 4 a1 --- Virt. 11 a1 -0.08161 -+ Occ. 5 b2 --- Virt. 10 b2 0.15800 -+ ---------------------------------------------------------------------------- -+ Root 7 singlet a2 0.962306522 a.u. 26.1857 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.42398 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 8 b1 0.99956 -- ------------------------------------------------------- -- Root 8 singlet b2 1.010100767 a.u. ( 27.4862521 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 -0.99956 -+ ---------------------------------------------------------------------------- -+ Root 8 singlet b2 1.010100767 a.u. 27.4863 eV -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.40833 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.11228 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 -+ Dipole Oscillator Strength 0.11228 - -- Occ. 5 b2 --- Virt. 9 a1 0.97219 -- Occ. 5 b2 --- Virt. 11 a1 0.22508 -- ------------------------------------------------------- -- Root 9 singlet a1 1.020958429 a.u. ( 27.7817042 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.22976 -- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 -- Transition Moments ZZZ -1.63951 -- Dipole Oscillator Strength 0.03593 -+ Occ. 5 b2 --- Virt. 9 a1 0.97219 -+ Occ. 5 b2 --- Virt. 11 a1 -0.22508 -+ ---------------------------------------------------------------------------- -+ Root 9 singlet a1 1.020958429 a.u. 27.7817 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z 0.22976 -+ Transition Moments XX -0.83086 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.20565 YZ -0.00000 ZZ -0.50113 -+ Dipole Oscillator Strength 0.03593 - -- Occ. 2 a1 --- Virt. 6 a1 0.93893 -- Occ. 4 a1 --- Virt. 9 a1 0.13755 -- Occ. 5 b2 --- Virt. 10 b2 0.30541 -- ------------------------------------------------------- -- Root 10 singlet b1 1.076371786 a.u. ( 29.2895790 eV) -- ------------------------------------------------------- -- Transition Moments X -0.47819 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.13747 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -1.33945 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.29917 XYZ 0.00000 XZZ -0.95485 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.16409 -+ Occ. 2 a1 --- Virt. 6 a1 -0.93893 -+ Occ. 4 a1 --- Virt. 9 a1 0.13755 -+ Occ. 5 b2 --- Virt. 10 b2 0.30541 -+ ---------------------------------------------------------------------------- -+ Root 10 singlet b1 1.076371786 a.u. 29.2896 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.47819 Y 0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13747 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.16409 - -- Occ. 2 a1 --- Virt. 7 b1 0.58185 -- Occ. 3 b1 --- Virt. 9 a1 -0.17115 -- Occ. 3 b1 --- Virt. 11 a1 0.07118 -- Occ. 4 a1 --- Virt. 8 b1 -0.78998 -+ Occ. 2 a1 --- Virt. 7 b1 -0.58185 -+ Occ. 3 b1 --- Virt. 9 a1 0.17115 -+ Occ. 3 b1 --- Virt. 11 a1 0.07118 -+ Occ. 4 a1 --- Virt. 8 b1 0.78998 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926815 -- Excitation energy = 0.295377097022 -- Excited state energy = -76.124360829793 -+ Ground state energy = -76.419737926699 -+ Excitation energy = 0.295377096520 -+ Excited state energy = -76.124360830179 - - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -- 10 1 4 8 b1 0.75685 -0.37102 30.69 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 -+ 10 1 4 8 b1 -0.371 0.757 30.691 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -859,119 +847,119 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.73E-01 0.10+100 3.0 -- 2 20 0 0.32E-01 0.11E-01 3.0 -- 3 30 3 0.16E-01 0.31E-02 3.0 -- 4 37 7 0.22E-01 0.22E-02 2.2 -- 5 40 8 0.53E-02 0.57E-03 1.2 -- 6 42 9 0.63E-03 0.19E-04 1.0 -- 7 43 10 0.54E-04 0.11E-06 0.7 -+ 1 10 0 0.73E-01 0.10+100 1.9 -+ 2 20 0 0.32E-01 0.11E-01 1.9 -+ 3 30 3 0.16E-01 0.31E-02 1.9 -+ 4 37 7 0.22E-01 0.22E-02 1.5 -+ 5 40 8 0.53E-02 0.57E-03 0.8 -+ 6 42 9 0.63E-03 0.19E-04 0.7 -+ 7 43 10 0.54E-04 0.11E-06 0.5 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926699 a.u. - -- ------------------------------------------------------- -- Root 1 triplet b2 0.267147390 a.u. ( 7.2694534 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 triplet b2 0.267147390 a.u. 7.2695 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 6 a1 -0.99846 -- ------------------------------------------------------- -- Root 2 triplet a1 0.344563423 a.u. ( 9.3760518 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 6 a1 0.99846 -+ ---------------------------------------------------------------------------- -+ Root 2 triplet a1 0.344563422 a.u. 9.3761 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 7 b1 0.06686 -- Occ. 4 a1 --- Virt. 6 a1 -0.99542 -- Occ. 4 a1 --- Virt. 9 a1 -0.05058 -- ------------------------------------------------------- -- Root 3 triplet a2 0.349308062 a.u. ( 9.5051600 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 0.06686 -+ Occ. 4 a1 --- Virt. 6 a1 0.99542 -+ Occ. 4 a1 --- Virt. 9 a1 -0.05058 -+ ---------------------------------------------------------------------------- -+ Root 3 triplet a2 0.349308062 a.u. 9.5052 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 7 b1 -0.99797 -- ------------------------------------------------------- -- Root 4 triplet b1 0.418901619 a.u. ( 11.3988979 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 7 b1 -0.99797 -+ ---------------------------------------------------------------------------- -+ Root 4 triplet b1 0.418901619 a.u. 11.3989 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.24097 -- Occ. 4 a1 --- Virt. 7 b1 -0.96674 -- Occ. 4 a1 --- Virt. 8 b1 -0.06489 -- ------------------------------------------------------- -- Root 5 triplet b1 0.482245459 a.u. ( 13.1225722 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.24097 -+ Occ. 4 a1 --- Virt. 7 b1 -0.96674 -+ Occ. 4 a1 --- Virt. 8 b1 -0.06489 -+ ---------------------------------------------------------------------------- -+ Root 5 triplet b1 0.482245459 a.u. 13.1226 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.96696 -- Occ. 3 b1 --- Virt. 9 a1 0.05175 -- Occ. 4 a1 --- Virt. 7 b1 0.24346 -- ------------------------------------------------------- -- Root 6 triplet a1 0.547157984 a.u. ( 14.8889326 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.96696 -+ Occ. 3 b1 --- Virt. 9 a1 0.05175 -+ Occ. 4 a1 --- Virt. 7 b1 0.24346 -+ ---------------------------------------------------------------------------- -+ Root 6 triplet a1 0.547157984 a.u. 14.8889 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 -0.05763 -- Occ. 3 b1 --- Virt. 7 b1 -0.99063 -- Occ. 3 b1 --- Virt. 8 b1 -0.07149 -- Occ. 3 b1 --- Virt. 12 b1 -0.05439 -- Occ. 4 a1 --- Virt. 6 a1 -0.07162 -- ------------------------------------------------------- -- Root 7 triplet a1 0.946721265 a.u. ( 25.7616073 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.05763 -+ Occ. 3 b1 --- Virt. 7 b1 -0.99063 -+ Occ. 3 b1 --- Virt. 8 b1 -0.07149 -+ Occ. 3 b1 --- Virt. 12 b1 -0.05439 -+ Occ. 4 a1 --- Virt. 6 a1 0.07162 -+ ---------------------------------------------------------------------------- -+ Root 7 triplet a1 0.946721265 a.u. 25.7616 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.87385 -- Occ. 2 a1 --- Virt. 9 a1 0.06323 -- Occ. 3 b1 --- Virt. 7 b1 -0.07834 -- Occ. 3 b1 --- Virt. 8 b1 0.05758 -- Occ. 3 b1 --- Virt. 12 b1 0.05417 -- Occ. 4 a1 --- Virt. 9 a1 -0.23540 -- Occ. 4 a1 --- Virt. 11 a1 -0.08491 -- Occ. 5 b2 --- Virt. 10 b2 -0.39142 -- ------------------------------------------------------- -- Root 8 triplet a2 0.949755044 a.u. ( 25.8441607 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.87385 -+ Occ. 2 a1 --- Virt. 9 a1 -0.06323 -+ Occ. 3 b1 --- Virt. 7 b1 0.07834 -+ Occ. 3 b1 --- Virt. 8 b1 -0.05758 -+ Occ. 3 b1 --- Virt. 12 b1 -0.05417 -+ Occ. 4 a1 --- Virt. 9 a1 0.23540 -+ Occ. 4 a1 --- Virt. 11 a1 -0.08491 -+ Occ. 5 b2 --- Virt. 10 b2 0.39142 -+ ---------------------------------------------------------------------------- -+ Root 8 triplet a2 0.949755044 a.u. 25.8442 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 8 b1 -0.99852 -- ------------------------------------------------------- -- Root 9 triplet b2 0.971912592 a.u. ( 26.4470985 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 -0.99852 -+ ---------------------------------------------------------------------------- -+ Root 9 triplet b2 0.971912592 a.u. 26.4471 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 4 a1 --- Virt. 10 b2 0.12215 -- Occ. 5 b2 --- Virt. 9 a1 0.97740 -- Occ. 5 b2 --- Virt. 11 a1 0.16502 -- ------------------------------------------------------- -- Root 10 triplet a1 0.999273171 a.u. ( 27.1916181 eV) -- ------------------------------------------------------- -+ Occ. 4 a1 --- Virt. 10 b2 0.12215 -+ Occ. 5 b2 --- Virt. 9 a1 0.97740 -+ Occ. 5 b2 --- Virt. 11 a1 -0.16502 -+ ---------------------------------------------------------------------------- -+ Root 10 triplet a1 0.999273171 a.u. 27.1916 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 -0.45129 -- Occ. 4 a1 --- Virt. 9 a1 -0.18917 -- Occ. 4 a1 --- Virt. 11 a1 -0.18125 -- Occ. 5 b2 --- Virt. 10 b2 -0.85139 -+ Occ. 2 a1 --- Virt. 6 a1 -0.45129 -+ Occ. 4 a1 --- Virt. 9 a1 0.18917 -+ Occ. 4 a1 --- Virt. 11 a1 -0.18125 -+ Occ. 5 b2 --- Virt. 10 b2 0.85139 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926815 -- Excitation energy = 0.267147390082 -- Excited state energy = -76.152590536733 -+ Ground state energy = -76.419737926699 -+ Excitation energy = 0.267147389620 -+ Excited state energy = -76.152590537079 - - -- Task times cpu: 28.1s wall: 28.2s -+ Task times cpu: 18.5s wall: 18.6s - - - NWChem Input Module -@@ -986,6 +974,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -1070,64 +1076,75 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 28.1 -- Time prior to 1st pass: 28.1 -+ Time after variat. SCF: 18.6 -+ Time prior to 1st pass: 18.6 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58808 -+ Max. records in memory = 2 Max. records in file = 17697 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 23 Max. recs in file = 94384 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968615 -- Stack Space remaining (MW): 16.38 16383754 -+ Heap Space remaining (MW): 12.69 12691738 -+ Stack Space remaining (MW): 13.11 13106924 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.06D-07 7.63D-12 28.4 -- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 6.71D-08 1.13D-11 28.7 -+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.06D-07 7.64D-12 18.8 -+ d= 0,ls=0.0,diis 2 -76.4197379269 1.42D-14 6.71D-08 1.13D-11 19.0 - - -- Total DFT energy = -76.419737926970 -- One electron energy = -123.023468270435 -- Coulomb energy = 46.835818766090 -- Exchange-Corr. energy = -9.351529805176 -+ Total DFT energy = -76.419737926854 -+ One electron energy = -123.023468265924 -+ Coulomb energy = 46.835818761085 -+ Exchange-Corr. energy = -9.351529804566 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105933 -+ Numeric. integr. density = 10.000001105934 - -- Total iterative time = 0.5s -+ Total iterative time = 0.4s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, -1.4D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -8.5D-22, 1.4D-31, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.973141D-01 Symmetry=a1 -- MO Center= -5.2D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -5.4D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422148 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422148 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 8.1D-11, -1.5D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 5.2D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.513996 1 O px 7 0.247229 1 O px -@@ -1135,20 +1152,20 @@ - 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.1D-11, 3.2D-24, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.1D-18, -1.1D-28, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -4.0D-13, 7.7D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -6.5D-13, 7.1D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 4 -0.643967 1 O py 8 -0.494567 1 O py -+ 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 -- MO Center= 1.4D-11, 7.3D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 1.7D-11, 1.1D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.261195 1 O s 17 -0.969306 2 H s -@@ -1156,14 +1173,14 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -5.7D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -4.2D-11, 7.6D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.1D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -1172,66 +1189,66 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.8D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -3.6D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 -- MO Center= -1.6D-13, 5.5D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -3.2D-13, 1.2D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -2.0D-11, -5.2D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -1.8D-11, -1.1D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350166 1 O s 2 0.816728 1 O s -- 9 -0.807033 1 O pz 5 0.529854 1 O pz -- 21 -0.502429 3 H s 16 -0.502429 2 H s -- 22 0.381525 3 H s 17 0.381525 2 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350166 1 O s 2 -0.816728 1 O s -+ 9 0.807033 1 O pz 5 -0.529854 1 O pz -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -2.6D-12, 1.3D-23, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 1.6D-11, 3.1D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 1.4D-11, 3.0D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -3.527323 1 O s 2 1.425462 1 O s -- 9 0.990461 1 O pz 17 0.770199 2 H s -- 22 0.770199 3 H s 10 0.625764 1 O dxx -- 5 -0.351436 1 O pz 15 0.333460 1 O dzz -- 21 0.326676 3 H s 16 0.326676 2 H s -+ 6 3.527323 1 O s 2 -1.425462 1 O s -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx -+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= 5.2D-13, 1.3D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -1.9D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.177966 1 O dxy 19 0.350698 2 H py - 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -6.2D-12, -9.2D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -1.6D-12, 4.2D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323896 1 O s -- 10 0.255739 1 O dxx 25 0.248206 3 H pz -- 20 0.248206 2 H pz 13 0.245549 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - center of mass -@@ -1249,17 +1266,17 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -@@ -1304,7 +1321,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 100 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -1314,27 +1331,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32767375 doubles -- Available MA space size is 32766361 doubles -+ Available GA space size is 26213775 doubles -+ Available MA space size is 26212684 doubles - Length of a trial vector is 100 - Estimated peak GA usage is 53075 doubles - Estimated peak MA usage is 1301000 doubles -- Estimated peak DRA usage is 30000 doubles -+ Estimated peak DRA usage is 1800000 doubles - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -- 10 1 4 8 b1 0.75685 -0.37102 30.69 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 -+ 10 1 4 8 b1 -0.371 0.757 30.691 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -1342,182 +1359,142 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.24E+00 0.10+100 3.0 -- 2 20 0 0.30E-01 0.62E-01 3.0 -- 3 30 3 0.61E-02 0.11E-02 3.0 -- 4 37 7 0.13E-02 0.42E-04 2.2 -- 5 40 10 0.66E-04 0.29E-06 1.2 -+ 1 10 0 0.24E+00 0.10+100 2.0 -+ 2 20 0 0.30E-01 0.62E-01 2.0 -+ 3 30 3 0.61E-02 0.11E-02 2.0 -+ 4 37 7 0.13E-02 0.42E-04 1.5 -+ 5 40 10 0.66E-04 0.29E-06 0.9 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926854 a.u. - -- ------------------------------------------------------- -- Root 1 singlet b2 0.295376754 a.u. ( 8.0376139 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.26343 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.07629 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.95106 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.63778 YYZ 0.00000 YZZ 0.73751 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ ---------------------------------------------------------------------------- -+ Root 1 singlet b2 0.295376754 a.u. 8.0376 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26343 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ 0.07629 ZZ -0.00000 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 b2 --- Virt. 6 a1 -0.99951 -- ------------------------------------------------------- -- Root 2 singlet a2 0.369341847 a.u. ( 10.0503073 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.24180 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 5 b2 --- Virt. 6 a1 -0.99951 -+ ---------------------------------------------------------------------------- -+ Root 2 singlet a2 0.369341847 a.u. 10.0503 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX -0.00000 XY 0.24180 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 7 b1 -0.99928 -- ------------------------------------------------------- -- Root 3 singlet a1 0.390030371 a.u. ( 10.6132709 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.63051 -- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78259 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000 -- Transition Moments ZZZ 3.69654 -- Dipole Oscillator Strength 0.10337 -+ Occ. 5 b2 --- Virt. 7 b1 -0.99928 -+ ---------------------------------------------------------------------------- -+ Root 3 singlet a1 0.390030371 a.u. 10.6133 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.63051 -+ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000 -+ Transition Moments YY -0.11256 YZ -0.00000 ZZ -0.47960 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 b1 --- Virt. 7 b1 -0.14371 -- Occ. 4 a1 --- Virt. 6 a1 0.98714 -- ------------------------------------------------------- -- Root 4 singlet b1 0.469576539 a.u. ( 12.7778332 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 -0.14371 -+ Occ. 4 a1 --- Virt. 6 a1 0.98714 -+ ---------------------------------------------------------------------------- -+ Root 4 singlet b1 0.469576539 a.u. 12.7778 eV -+ ---------------------------------------------------------------------------- - Transition Moments X 0.49420 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.07646 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.07646 - -- Occ. 3 b1 --- Virt. 6 a1 -0.21504 -- Occ. 4 a1 --- Virt. 7 b1 0.97435 -- ------------------------------------------------------- -- Root 5 singlet b1 0.535612101 a.u. ( 14.5747530 eV) -- ------------------------------------------------------- -- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 -+ Occ. 3 b1 --- Virt. 6 a1 -0.21504 -+ Occ. 4 a1 --- Virt. 7 b1 0.97435 -+ ---------------------------------------------------------------------------- -+ Root 5 singlet b1 0.535612101 a.u. 14.5748 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.44848 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 b1 --- Virt. 6 a1 0.97526 -- Occ. 4 a1 --- Virt. 7 b1 0.21256 -- ------------------------------------------------------- -- Root 6 singlet a1 0.663605774 a.u. ( 18.0576396 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.75398 -- Transition Moments XX 2.03689 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.12328 YZ 0.00000 ZZ 0.65306 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.99076 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.90016 YZZ 0.00000 -- Transition Moments ZZZ -3.17499 -- Dipole Oscillator Strength 0.25150 -+ Occ. 3 b1 --- Virt. 6 a1 0.97526 -+ Occ. 4 a1 --- Virt. 7 b1 0.21256 -+ ---------------------------------------------------------------------------- -+ Root 6 singlet a1 0.663605774 a.u. 18.0576 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.75398 -+ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000 -+ Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306 -+ Dipole Oscillator Strength 0.25150 - -- Occ. 2 a1 --- Virt. 6 a1 0.09486 -- Occ. 3 b1 --- Virt. 7 b1 -0.96292 -- Occ. 4 a1 --- Virt. 6 a1 -0.12508 -- Occ. 4 a1 --- Virt. 9 a1 -0.10386 -- Occ. 4 a1 --- Virt. 11 a1 -0.08161 -- Occ. 5 b2 --- Virt. 10 b2 -0.15800 -- ------------------------------------------------------- -- Root 7 singlet a2 0.962306208 a.u. ( 26.1856954 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ Occ. 2 a1 --- Virt. 6 a1 0.09486 -+ Occ. 3 b1 --- Virt. 7 b1 0.96292 -+ Occ. 4 a1 --- Virt. 6 a1 0.12508 -+ Occ. 4 a1 --- Virt. 9 a1 0.10386 -+ Occ. 4 a1 --- Virt. 11 a1 -0.08161 -+ Occ. 5 b2 --- Virt. 10 b2 0.15800 -+ ---------------------------------------------------------------------------- -+ Root 7 singlet a2 0.962306208 a.u. 26.1857 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 8 b1 0.99956 -- ------------------------------------------------------- -- Root 8 singlet b2 1.010100569 a.u. ( 27.4862467 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.40833 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.11228 -+ Occ. 5 b2 --- Virt. 8 b1 -0.99956 -+ ---------------------------------------------------------------------------- -+ Root 8 singlet b2 1.010100569 a.u. 27.4862 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.40833 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000 -+ Dipole Oscillator Strength 0.11228 - -- Occ. 5 b2 --- Virt. 9 a1 -0.97219 -- Occ. 5 b2 --- Virt. 11 a1 -0.22508 -- ------------------------------------------------------- -- Root 9 singlet a1 1.020958106 a.u. ( 27.7816954 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.22976 -- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000 -- Transition Moments ZZZ -1.63951 -- Dipole Oscillator Strength 0.03593 -+ Occ. 5 b2 --- Virt. 9 a1 0.97219 -+ Occ. 5 b2 --- Virt. 11 a1 -0.22508 -+ ---------------------------------------------------------------------------- -+ Root 9 singlet a1 1.020958106 a.u. 27.7817 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.22976 -+ Transition Moments XX 0.83086 XY 0.00000 XZ -0.00000 -+ Transition Moments YY -0.20565 YZ -0.00000 ZZ 0.50113 -+ Dipole Oscillator Strength 0.03593 - -- Occ. 2 a1 --- Virt. 6 a1 -0.93893 -- Occ. 4 a1 --- Virt. 9 a1 -0.13755 -- Occ. 5 b2 --- Virt. 10 b2 -0.30541 -- ------------------------------------------------------- -- Root 10 singlet b1 1.076371535 a.u. ( 29.2895722 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.93893 -+ Occ. 4 a1 --- Virt. 9 a1 -0.13755 -+ Occ. 5 b2 --- Virt. 10 b2 -0.30541 -+ ---------------------------------------------------------------------------- -+ Root 10 singlet b1 1.076371535 a.u. 29.2896 eV -+ ---------------------------------------------------------------------------- - Transition Moments X 0.47819 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.13748 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 1.33946 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.29917 XYZ 0.00000 XZZ 0.95485 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.16409 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13748 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.16409 - -- Occ. 2 a1 --- Virt. 7 b1 0.58185 -- Occ. 3 b1 --- Virt. 9 a1 0.17115 -- Occ. 3 b1 --- Virt. 11 a1 -0.07118 -- Occ. 4 a1 --- Virt. 8 b1 0.78998 -+ Occ. 2 a1 --- Virt. 7 b1 -0.58185 -+ Occ. 3 b1 --- Virt. 9 a1 0.17115 -+ Occ. 3 b1 --- Virt. 11 a1 0.07118 -+ Occ. 4 a1 --- Virt. 8 b1 0.78998 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926970 -- Excitation energy = 0.295376754447 -- Excited state energy = -76.124361172523 -+ Ground state energy = -76.419737926854 -+ Excitation energy = 0.295376754474 -+ Excited state energy = -76.124361172379 - - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -- 10 1 4 8 b1 0.75685 -0.37102 30.69 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 -+ 10 1 4 8 b1 -0.371 0.757 30.691 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -1525,119 +1502,119 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.73E-01 0.10+100 3.0 -- 2 20 0 0.32E-01 0.11E-01 3.0 -- 3 30 3 0.16E-01 0.31E-02 3.0 -- 4 37 7 0.22E-01 0.22E-02 2.2 -- 5 40 8 0.53E-02 0.57E-03 1.2 -- 6 42 9 0.63E-03 0.19E-04 1.0 -- 7 43 10 0.54E-04 0.11E-06 0.7 -+ 1 10 0 0.73E-01 0.10+100 2.0 -+ 2 20 0 0.32E-01 0.11E-01 2.0 -+ 3 30 3 0.16E-01 0.31E-02 2.0 -+ 4 37 7 0.22E-01 0.22E-02 1.5 -+ 5 40 8 0.53E-02 0.57E-03 0.9 -+ 6 42 9 0.63E-03 0.19E-04 0.7 -+ 7 43 10 0.54E-04 0.11E-06 0.6 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926854 a.u. - -- ------------------------------------------------------- -- Root 1 triplet b2 0.267147049 a.u. ( 7.2694442 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 triplet b2 0.267147049 a.u. 7.2694 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 6 a1 0.99846 -- ------------------------------------------------------- -- Root 2 triplet a1 0.344563209 a.u. ( 9.3760460 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 6 a1 -0.99846 -+ ---------------------------------------------------------------------------- -+ Root 2 triplet a1 0.344563209 a.u. 9.3760 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 7 b1 0.06686 -- Occ. 4 a1 --- Virt. 6 a1 0.99542 -- Occ. 4 a1 --- Virt. 9 a1 -0.05058 -- ------------------------------------------------------- -- Root 3 triplet a2 0.349307772 a.u. ( 9.5051521 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 -0.06686 -+ Occ. 4 a1 --- Virt. 6 a1 -0.99542 -+ Occ. 4 a1 --- Virt. 9 a1 0.05058 -+ ---------------------------------------------------------------------------- -+ Root 3 triplet a2 0.349307772 a.u. 9.5052 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 7 b1 -0.99797 -- ------------------------------------------------------- -- Root 4 triplet b1 0.418901449 a.u. ( 11.3988933 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 7 b1 0.99797 -+ ---------------------------------------------------------------------------- -+ Root 4 triplet b1 0.418901449 a.u. 11.3989 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 -0.24097 -- Occ. 4 a1 --- Virt. 7 b1 -0.96674 -- Occ. 4 a1 --- Virt. 8 b1 -0.06489 -- ------------------------------------------------------- -- Root 5 triplet b1 0.482245154 a.u. ( 13.1225639 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.24097 -+ Occ. 4 a1 --- Virt. 7 b1 -0.96674 -+ Occ. 4 a1 --- Virt. 8 b1 -0.06489 -+ ---------------------------------------------------------------------------- -+ Root 5 triplet b1 0.482245154 a.u. 13.1226 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 -0.96696 -- Occ. 3 b1 --- Virt. 9 a1 0.05175 -- Occ. 4 a1 --- Virt. 7 b1 0.24346 -- ------------------------------------------------------- -- Root 6 triplet a1 0.547157754 a.u. ( 14.8889264 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.96696 -+ Occ. 3 b1 --- Virt. 9 a1 0.05175 -+ Occ. 4 a1 --- Virt. 7 b1 0.24346 -+ ---------------------------------------------------------------------------- -+ Root 6 triplet a1 0.547157754 a.u. 14.8889 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.05763 -- Occ. 3 b1 --- Virt. 7 b1 0.99063 -- Occ. 3 b1 --- Virt. 8 b1 0.07149 -- Occ. 3 b1 --- Virt. 12 b1 -0.05439 -- Occ. 4 a1 --- Virt. 6 a1 -0.07162 -- ------------------------------------------------------- -- Root 7 triplet a1 0.946720987 a.u. ( 25.7615998 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 -0.05763 -+ Occ. 3 b1 --- Virt. 7 b1 0.99063 -+ Occ. 3 b1 --- Virt. 8 b1 0.07149 -+ Occ. 3 b1 --- Virt. 12 b1 0.05439 -+ Occ. 4 a1 --- Virt. 6 a1 -0.07162 -+ ---------------------------------------------------------------------------- -+ Root 7 triplet a1 0.946720987 a.u. 25.7616 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.87385 -- Occ. 2 a1 --- Virt. 9 a1 -0.06323 -- Occ. 3 b1 --- Virt. 7 b1 -0.07834 -- Occ. 3 b1 --- Virt. 8 b1 0.05758 -- Occ. 3 b1 --- Virt. 12 b1 -0.05417 -- Occ. 4 a1 --- Virt. 9 a1 -0.23540 -- Occ. 4 a1 --- Virt. 11 a1 -0.08491 -- Occ. 5 b2 --- Virt. 10 b2 -0.39142 -- ------------------------------------------------------- -- Root 8 triplet a2 0.949754726 a.u. ( 25.8441520 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.87385 -+ Occ. 2 a1 --- Virt. 9 a1 -0.06323 -+ Occ. 3 b1 --- Virt. 7 b1 0.07834 -+ Occ. 3 b1 --- Virt. 8 b1 -0.05758 -+ Occ. 3 b1 --- Virt. 12 b1 -0.05417 -+ Occ. 4 a1 --- Virt. 9 a1 0.23540 -+ Occ. 4 a1 --- Virt. 11 a1 -0.08491 -+ Occ. 5 b2 --- Virt. 10 b2 0.39142 -+ ---------------------------------------------------------------------------- -+ Root 8 triplet a2 0.949754726 a.u. 25.8442 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 8 b1 -0.99852 -- ------------------------------------------------------- -- Root 9 triplet b2 0.971912378 a.u. ( 26.4470927 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 0.99852 -+ ---------------------------------------------------------------------------- -+ Root 9 triplet b2 0.971912378 a.u. 26.4471 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 4 a1 --- Virt. 10 b2 -0.12215 -- Occ. 5 b2 --- Virt. 9 a1 -0.97740 -- Occ. 5 b2 --- Virt. 11 a1 -0.16502 -- ------------------------------------------------------- -- Root 10 triplet a1 0.999273022 a.u. ( 27.1916140 eV) -- ------------------------------------------------------- -+ Occ. 4 a1 --- Virt. 10 b2 -0.12215 -+ Occ. 5 b2 --- Virt. 9 a1 -0.97740 -+ Occ. 5 b2 --- Virt. 11 a1 0.16502 -+ ---------------------------------------------------------------------------- -+ Root 10 triplet a1 0.999273022 a.u. 27.1916 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.45129 -- Occ. 4 a1 --- Virt. 9 a1 0.18917 -- Occ. 4 a1 --- Virt. 11 a1 0.18125 -- Occ. 5 b2 --- Virt. 10 b2 0.85139 -+ Occ. 2 a1 --- Virt. 6 a1 0.45129 -+ Occ. 4 a1 --- Virt. 9 a1 -0.18917 -+ Occ. 4 a1 --- Virt. 11 a1 0.18125 -+ Occ. 5 b2 --- Virt. 10 b2 -0.85139 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926970 -- Excitation energy = 0.267147048664 -- Excited state energy = -76.152590878305 -+ Ground state energy = -76.419737926854 -+ Excitation energy = 0.267147048686 -+ Excited state energy = -76.152590878168 - - -- Task times cpu: 27.3s wall: 27.4s -+ Task times cpu: 18.4s wall: 18.5s - - - NWChem Input Module -@@ -1652,6 +1629,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -1736,100 +1731,111 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 55.5 -- Time prior to 1st pass: 55.5 -+ Time after variat. SCF: 37.0 -+ Time prior to 1st pass: 37.0 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 17697 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 23 Max. recs in file = 94384 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968615 -- Stack Space remaining (MW): 16.38 16383754 -+ Heap Space remaining (MW): 12.69 12691738 -+ Stack Space remaining (MW): 13.11 13106924 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.17D-08 9.43D-14 55.8 -- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 7.62D-09 1.60D-13 56.0 -+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.17D-08 9.42D-14 37.2 -+ d= 0,ls=0.0,diis 2 -76.4197379269 -2.98D-13 7.62D-09 1.60D-13 37.4 - - -- Total DFT energy = -76.419737926971 -- One electron energy = -123.023474430090 -- Coulomb energy = 46.835825759709 -- Exchange-Corr. energy = -9.351530639141 -+ Total DFT energy = -76.419737926855 -+ One electron energy = -123.023474430511 -+ Coulomb energy = 46.835825760308 -+ Exchange-Corr. energy = -9.351530639204 - Nuclear repulsion energy = 9.119441382552 - - Numeric. integr. density = 10.000001105934 - -- Total iterative time = 0.5s -+ Total iterative time = 0.4s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, 1.1D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.1D-11, -8.1D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -5.2D-11, -8.3D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 7.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.8D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -2.2D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.552652 1 O pz 6 -0.416361 1 O s -- 9 -0.364042 1 O pz 2 -0.174171 1 O s -+ 5 0.552652 1 O pz 6 0.416361 1 O s -+ 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -2.0D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -3.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= 2.2D-11, 6.9D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 2.1D-11, 6.2D-14, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261195 1 O s 17 0.969306 2 H s -- 22 0.969306 3 H s 9 0.469996 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -6.8D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -6.5D-11, 3.0D-23, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 1.9D-11, 3.4D-23, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -1838,66 +1844,66 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.9D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -1.6D-12, 6.5D-16, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -1.4D-13, 8.2D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -7.2D-14, 6.5D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -2.0D-11, -7.8D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= 6.2D-12, -6.9D-12, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -3.4D-12, 1.5D-23, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -5.1D-12, -2.6D-24, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 1.3D-11, 4.2D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 4.0D-12, 4.5D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= 1.9D-12, -2.6D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 1.8D-12, -2.0D-14, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 19 -0.350698 2 H py -- 24 0.350698 3 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -5.9D-12, -9.8D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -4.3D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - center of mass -@@ -1915,17 +1921,17 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -@@ -1970,7 +1976,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 100 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -1980,26 +1986,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32767375 doubles -- Available MA space size is 32766361 doubles -+ Available GA space size is 26213775 doubles -+ Available MA space size is 26212684 doubles - Length of a trial vector is 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 89300 doubles -+ Estimated peak GA usage is 2369300 doubles - Estimated peak MA usage is 57600 doubles - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2007,166 +2013,130 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.44E+00 0.10+100 2.7 -- 2 27 0 0.52E-01 0.53E-01 4.8 -- 3 45 1 0.12E-01 0.86E-03 4.7 -- 4 61 4 0.24E-02 0.19E-04 4.3 -- 5 71 7 0.40E-03 0.55E-06 2.8 -- 6 75 9 0.66E-04 0.13E-07 1.4 -+ 1 9 0 0.44E+00 0.10+100 1.8 -+ 2 27 0 0.52E-01 0.53E-01 3.3 -+ 3 45 1 0.12E-01 0.86E-03 3.2 -+ 4 61 4 0.24E-02 0.19E-04 2.9 -+ 5 71 7 0.40E-03 0.55E-06 2.0 -+ 6 75 9 0.66E-04 0.13E-07 1.0 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926855 a.u. - -- ------------------------------------------------------- -- Root 1 singlet b2 0.294221000 a.u. ( 8.0061642 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 singlet b2 0.294221000 a.u. 8.0062 eV -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.26890 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.60959 YYZ 0.00000 YZZ -0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 -+ Dipole Oscillator Strength 0.01418 - -- Occ. 5 b2 --- Virt. 6 a1 1.00002 X -- ------------------------------------------------------- -- Root 2 singlet a2 0.369097182 a.u. ( 10.0436496 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X -+ ---------------------------------------------------------------------------- -+ Root 2 singlet a2 0.369097182 a.u. 10.0436 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X -- ------------------------------------------------------- -- Root 3 singlet a1 0.387064420 a.u. ( 10.5325632 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.60463 -- Transition Moments XX 0.62350 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000 -- Transition Moments ZZZ -3.60522 -- Dipole Oscillator Strength 0.09433 -+ Occ. 5 b2 --- Virt. 7 b1 0.99936 X -+ ---------------------------------------------------------------------------- -+ Root 3 singlet a1 0.387064420 a.u. 10.5326 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.60463 -+ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 -+ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X -- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X -- ------------------------------------------------------- -- Root 4 singlet b1 0.466992132 a.u. ( 12.7075079 eV) -- ------------------------------------------------------- -- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58528 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51687 XYZ 0.00000 XZZ -1.56810 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.06973 -+ Occ. 3 b1 --- Virt. 7 b1 0.11875 X -+ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X -+ ---------------------------------------------------------------------------- -+ Root 4 singlet b1 0.466992132 a.u. 12.7075 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 b1 --- Virt. 6 a1 0.19330 X -- Occ. 4 a1 --- Virt. 7 b1 0.98016 X -- ------------------------------------------------------- -- Root 5 singlet b1 0.533227391 a.u. ( 14.5098617 eV) -- ------------------------------------------------------- -- Transition Moments X -1.05196 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.96330 -+ Occ. 3 b1 --- Virt. 6 a1 0.19330 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X -+ ---------------------------------------------------------------------------- -+ Root 5 singlet b1 0.533227391 a.u. 14.5099 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 1.05196 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -7.34419 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -1.45603 XYZ 0.00000 XZZ -2.57081 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.39338 -+ Dipole Oscillator Strength 0.39338 - -- Occ. 3 b1 --- Virt. 6 a1 -0.98069 X -- Occ. 4 a1 --- Virt. 7 b1 0.19253 X -- ------------------------------------------------------- -- Root 6 singlet a1 0.652737975 a.u. ( 17.7619116 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.68471 -- Transition Moments XX 1.92244 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.09170 YZ 0.00000 ZZ 0.58365 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.81222 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.83325 YZZ 0.00000 -- Transition Moments ZZZ -2.91254 -- Dipole Oscillator Strength 0.20401 -+ Occ. 3 b1 --- Virt. 6 a1 0.98069 X -+ Occ. 4 a1 --- Virt. 7 b1 0.19253 X -+ ---------------------------------------------------------------------------- -+ Root 6 singlet a1 0.652737975 a.u. 17.7619 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.68471 -+ Transition Moments XX -1.92244 XY 0.00000 XZ -0.00000 -+ Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 -+ Dipole Oscillator Strength 0.20401 - -- Occ. 2 a1 --- Virt. 6 a1 0.07438 X -- Occ. 3 b1 --- Virt. 7 b1 0.97814 X -- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X -- Occ. 4 a1 --- Virt. 9 a1 0.08439 X -- Occ. 4 a1 --- Virt. 11 a1 -0.06625 X -- Occ. 5 b2 --- Virt. 10 b2 -0.12788 X -- ------------------------------------------------------- -- Root 7 singlet a2 0.962204477 a.u. ( 26.1829271 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.41976 XZ 0.00000 -+ Occ. 2 a1 --- Virt. 6 a1 0.07438 X -+ Occ. 3 b1 --- Virt. 7 b1 0.97814 X -+ Occ. 4 a1 --- Virt. 6 a1 0.11134 X -+ Occ. 4 a1 --- Virt. 9 a1 0.08439 X -+ Occ. 4 a1 --- Virt. 11 a1 -0.06625 X -+ Occ. 5 b2 --- Virt. 10 b2 0.12788 X -+ ---------------------------------------------------------------------------- -+ Root 7 singlet a2 0.962204477 a.u. 26.1829 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.19957 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 8 b1 0.99958 X -- ------------------------------------------------------- -- Root 8 singlet b2 1.009123499 a.u. ( 27.4596592 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.39330 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.10406 -+ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X -+ ---------------------------------------------------------------------------- -+ Root 8 singlet b2 1.009123499 a.u. 27.4597 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.39330 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.33633 ZZ 0.00000 -+ Dipole Oscillator Strength 0.10406 - -- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X -- Occ. 5 b2 --- Virt. 11 a1 0.21394 X -- ------------------------------------------------------- -- Root 9 singlet a1 1.018624616 a.u. ( 27.7181979 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.22039 -- Transition Moments XX -0.78607 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.93141 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.50865 YZZ 0.00000 -- Transition Moments ZZZ 1.56142 -- Dipole Oscillator Strength 0.03298 -+ Occ. 5 b2 --- Virt. 9 a1 0.97515 X -+ Occ. 5 b2 --- Virt. 11 a1 -0.21394 X -+ ---------------------------------------------------------------------------- -+ Root 9 singlet a1 1.018624616 a.u. 27.7182 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.22039 -+ Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.18701 YZ -0.00000 ZZ 0.47718 -+ Dipole Oscillator Strength 0.03298 - -- Occ. 2 a1 --- Virt. 6 a1 0.94922 X -- Occ. 4 a1 --- Virt. 9 a1 -0.12842 X -- Occ. 5 b2 --- Virt. 10 b2 0.27970 X -+ Occ. 2 a1 --- Virt. 6 a1 0.94922 X -+ Occ. 4 a1 --- Virt. 9 a1 -0.12842 X -+ Occ. 5 b2 --- Virt. 10 b2 -0.27970 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926971 -- Excitation energy = 0.294221000360 -- Excited state energy = -76.125516926611 -+ Ground state energy = -76.419737926855 -+ Excitation energy = 0.294221000398 -+ Excited state energy = -76.125516926457 - - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2174,109 +2144,109 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.13E+00 0.10+100 2.6 -- 2 27 0 0.67E-01 0.14E-01 4.7 -- 3 45 0 0.26E-01 0.64E-02 5.0 -- 4 62 4 0.56E-02 0.24E-03 4.8 -- 5 72 7 0.65E-03 0.75E-05 3.0 -- 6 76 8 0.14E-03 0.32E-07 1.5 -- 7 78 9 0.43E-04 0.10E-08 1.0 -+ 1 9 0 0.13E+00 0.10+100 1.8 -+ 2 27 0 0.67E-01 0.14E-01 3.2 -+ 3 45 0 0.26E-01 0.64E-02 3.2 -+ 4 62 4 0.56E-02 0.24E-03 3.1 -+ 5 72 7 0.65E-03 0.75E-05 2.0 -+ 6 76 8 0.14E-03 0.32E-07 1.0 -+ 7 78 9 0.43E-04 0.10E-08 0.7 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926855 a.u. - -- ------------------------------------------------------- -- Root 1 triplet b2 0.265905120 a.u. ( 7.2356495 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 triplet b2 0.265905120 a.u. 7.2356 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 6 a1 0.99896 X -- ------------------------------------------------------- -- Root 2 triplet a1 0.342027715 a.u. ( 9.3070516 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 6 a1 -0.99896 X -+ ---------------------------------------------------------------------------- -+ Root 2 triplet a1 0.342027715 a.u. 9.3071 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X -- Occ. 4 a1 --- Virt. 6 a1 0.99528 X -- Occ. 4 a1 --- Virt. 9 a1 0.05540 X -- ------------------------------------------------------- -- Root 3 triplet a2 0.348121083 a.u. ( 9.4728607 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 0.07910 X -+ Occ. 4 a1 --- Virt. 6 a1 0.99528 X -+ Occ. 4 a1 --- Virt. 9 a1 -0.05540 X -+ ---------------------------------------------------------------------------- -+ Root 3 triplet a2 0.348121083 a.u. 9.4729 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 7 b1 -0.99830 X -- ------------------------------------------------------- -- Root 4 triplet b1 0.415497570 a.u. ( 11.3062689 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X -+ ---------------------------------------------------------------------------- -+ Root 4 triplet b1 0.415497570 a.u. 11.3063 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.26602 X -- Occ. 4 a1 --- Virt. 7 b1 -0.96114 X -- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X -- ------------------------------------------------------- -- Root 5 triplet b1 0.480288082 a.u. ( 13.0693092 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 0.26602 X -+ Occ. 4 a1 --- Virt. 7 b1 0.96114 X -+ Occ. 4 a1 --- Virt. 8 b1 0.06943 X -+ ---------------------------------------------------------------------------- -+ Root 5 triplet b1 0.480288082 a.u. 13.0693 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.96099 X -- Occ. 3 b1 --- Virt. 9 a1 0.05448 X -- Occ. 4 a1 --- Virt. 7 b1 0.26744 X -- ------------------------------------------------------- -- Root 6 triplet a1 0.542223017 a.u. ( 14.7546453 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 0.96099 X -+ Occ. 3 b1 --- Virt. 9 a1 -0.05448 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.26744 X -+ ---------------------------------------------------------------------------- -+ Root 6 triplet a1 0.542223017 a.u. 14.7546 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.06283 X -- Occ. 3 b1 --- Virt. 7 b1 -0.99025 X -- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X -- Occ. 3 b1 --- Virt. 12 b1 0.05866 X -- Occ. 4 a1 --- Virt. 6 a1 -0.08307 X -- ------------------------------------------------------- -- Root 7 triplet a1 0.942023329 a.u. ( 25.6337700 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.06283 X -+ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X -+ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X -+ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X -+ Occ. 4 a1 --- Virt. 6 a1 0.08307 X -+ ---------------------------------------------------------------------------- -+ Root 7 triplet a1 0.942023329 a.u. 25.6338 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.84757 X -- Occ. 2 a1 --- Virt. 9 a1 0.06565 X -- Occ. 3 b1 --- Virt. 7 b1 0.08711 X -- Occ. 3 b1 --- Virt. 8 b1 -0.07050 X -- Occ. 3 b1 --- Virt. 12 b1 0.05956 X -- Occ. 4 a1 --- Virt. 9 a1 0.26129 X -- Occ. 4 a1 --- Virt. 11 a1 -0.09677 X -- Occ. 5 b2 --- Virt. 10 b2 -0.42574 X -- ------------------------------------------------------- -- Root 8 triplet a2 0.949236740 a.u. ( 25.8300569 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 -0.84757 X -+ Occ. 2 a1 --- Virt. 9 a1 0.06565 X -+ Occ. 3 b1 --- Virt. 7 b1 -0.08711 X -+ Occ. 3 b1 --- Virt. 8 b1 0.07050 X -+ Occ. 3 b1 --- Virt. 12 b1 0.05956 X -+ Occ. 4 a1 --- Virt. 9 a1 -0.26129 X -+ Occ. 4 a1 --- Virt. 11 a1 0.09677 X -+ Occ. 5 b2 --- Virt. 10 b2 -0.42574 X -+ ---------------------------------------------------------------------------- -+ Root 8 triplet a2 0.949236740 a.u. 25.8301 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X -- ------------------------------------------------------- -- Root 9 triplet b2 0.970542370 a.u. ( 26.4098129 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X -+ ---------------------------------------------------------------------------- -+ Root 9 triplet b2 0.970542370 a.u. 26.4098 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 4 a1 --- Virt. 10 b2 0.12892 X -- Occ. 5 b2 --- Virt. 9 a1 -0.97615 X -- Occ. 5 b2 --- Virt. 11 a1 0.16889 X -+ Occ. 4 a1 --- Virt. 10 b2 -0.12892 X -+ Occ. 5 b2 --- Virt. 9 a1 -0.97615 X -+ Occ. 5 b2 --- Virt. 11 a1 0.16889 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926971 -- Excitation energy = 0.265905119631 -- Excited state energy = -76.153832807340 -+ Ground state energy = -76.419737926855 -+ Excitation energy = 0.265905119664 -+ Excited state energy = -76.153832807191 - - -- Task times cpu: 44.0s wall: 44.1s -+ Task times cpu: 29.8s wall: 29.9s - - - NWChem Input Module -@@ -2291,6 +2261,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -2375,100 +2363,111 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 99.5 -- Time prior to 1st pass: 99.5 -+ Time after variat. SCF: 66.8 -+ Time prior to 1st pass: 66.8 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 17697 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 23 Max. recs in file = 94384 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968615 -- Stack Space remaining (MW): 16.38 16383754 -+ Heap Space remaining (MW): 12.69 12691738 -+ Stack Space remaining (MW): 13.11 13106924 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 8.23D-10 4.32D-16 99.8 -- d= 0,ls=0.0,diis 2 -76.4197379270 1.42D-13 5.09D-10 6.62D-16 100.0 -+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 8.23D-10 4.32D-16 67.0 -+ d= 0,ls=0.0,diis 2 -76.4197379269 -2.70D-13 5.10D-10 6.61D-16 67.2 - - -- Total DFT energy = -76.419737926971 -- One electron energy = -123.023475209748 -- Coulomb energy = 46.835826645279 -- Exchange-Corr. energy = -9.351530745054 -+ Total DFT energy = -76.419737926855 -+ One electron energy = -123.023475209758 -+ Coulomb energy = 46.835826645412 -+ Exchange-Corr. energy = -9.351530745061 - Nuclear repulsion energy = 9.119441382552 - - Numeric. integr. density = 10.000001105934 - -- Total iterative time = 0.5s -+ Total iterative time = 0.4s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, 9.4D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -2.2D-13, 1.8D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.4D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -5.3D-11, -8.0D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 8.2D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -2.4D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.0D-11, 2.6D-24, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552653 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -6.6D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -4.3D-13, 7.4D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 4 -0.643967 1 O py 8 -0.494567 1 O py -+ 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= -1.8D-11, -1.7D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -4.9D-12, 7.2D-14, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261195 1 O s 22 0.969306 3 H s -- 17 0.969306 2 H s 9 0.469996 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -3.7D-12, 7.1D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -3.8D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= -5.1D-12, 1.7D-23, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -2477,66 +2476,66 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= 1.2D-11, -3.3D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -3.5D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.647807 1 O pz 17 0.601436 2 H s -- 22 0.601436 3 H s 16 -0.566894 2 H s -- 21 -0.566894 3 H s 9 0.558049 1 O pz -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 18 -0.164396 2 H px 23 0.164396 3 H px -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz -+ 10 0.262150 1 O dxx 6 0.238812 1 O s -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -2.5D-13, 6.9D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -4.4D-13, 8.9D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= 1.3D-12, -6.5D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -1.8D-11, -8.4D-12, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350166 1 O s 2 0.816728 1 O s -- 9 -0.807033 1 O pz 5 0.529854 1 O pz -- 21 -0.502429 3 H s 16 -0.502429 2 H s -- 17 0.381525 2 H s 22 0.381525 3 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350166 1 O s 2 -0.816728 1 O s -+ 9 0.807033 1 O pz 5 -0.529854 1 O pz -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -3.1D-12, 1.2D-23, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= -2.9D-12, 3.2D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 2.1D-11, 3.9D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s -- 9 -0.990461 1 O pz 22 -0.770199 3 H s -- 17 -0.770199 2 H s 10 -0.625764 1 O dxx -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= -1.6D-12, -2.2D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -2.3D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= 1.0D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -1.4D-13, 4.6D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323896 1 O s - 10 0.255739 1 O dxx 20 0.248206 2 H pz - 25 0.248206 3 H pz 13 0.245549 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - center of mass -@@ -2554,17 +2553,17 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -@@ -2609,7 +2608,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 100 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -2619,26 +2618,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32767375 doubles -- Available MA space size is 32766361 doubles -+ Available GA space size is 26213775 doubles -+ Available MA space size is 26212684 doubles - Length of a trial vector is 100 - Estimated peak GA usage is 49500 doubles - Estimated peak MA usage is 1307600 doubles -- Estimated peak DRA usage is 40000 doubles -+ Estimated peak DRA usage is 2320000 doubles - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2646,166 +2645,130 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.44E+00 0.10+100 2.8 -- 2 27 0 0.52E-01 0.53E-01 5.1 -- 3 45 1 0.12E-01 0.86E-03 5.1 -- 4 61 4 0.24E-02 0.19E-04 4.6 -- 5 71 7 0.40E-03 0.55E-06 3.1 -- 6 75 9 0.66E-04 0.13E-07 1.6 -+ 1 9 0 0.44E+00 0.10+100 1.8 -+ 2 27 0 0.52E-01 0.53E-01 3.3 -+ 3 45 1 0.12E-01 0.86E-03 3.4 -+ 4 61 4 0.24E-02 0.19E-04 3.2 -+ 5 71 7 0.40E-03 0.55E-06 2.3 -+ 6 75 9 0.66E-04 0.13E-07 1.3 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926855 a.u. - -- ------------------------------------------------------- -- Root 1 singlet b2 0.294220998 a.u. ( 8.0061641 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.26890 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.08066 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.93672 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.60959 YYZ 0.00000 YZZ 0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ ---------------------------------------------------------------------------- -+ Root 1 singlet b2 0.294220998 a.u. 8.0062 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26890 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000 -+ Dipole Oscillator Strength 0.01418 - -- Occ. 5 b2 --- Virt. 6 a1 1.00002 X -- ------------------------------------------------------- -- Root 2 singlet a2 0.369097181 a.u. ( 10.0436496 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X -+ ---------------------------------------------------------------------------- -+ Root 2 singlet a2 0.369097181 a.u. 10.0436 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 -+ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X -- ------------------------------------------------------- -- Root 3 singlet a1 0.387064418 a.u. ( 10.5325632 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.60463 -- Transition Moments XX -0.62350 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000 -- Transition Moments ZZZ 3.60522 -- Dipole Oscillator Strength 0.09433 -+ Occ. 5 b2 --- Virt. 7 b1 0.99936 X -+ ---------------------------------------------------------------------------- -+ Root 3 singlet a1 0.387064418 a.u. 10.5326 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.60463 -+ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000 -+ Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X -- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X -- ------------------------------------------------------- -- Root 4 singlet b1 0.466992131 a.u. ( 12.7075079 eV) -- ------------------------------------------------------- -- Transition Moments X 0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.58528 -+ Occ. 3 b1 --- Virt. 7 b1 0.11875 X -+ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X -+ ---------------------------------------------------------------------------- -+ Root 4 singlet b1 0.466992131 a.u. 12.7075 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 2.47430 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.51687 XYZ 0.00000 XZZ 1.56810 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.06973 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 b1 --- Virt. 6 a1 -0.19330 X -- Occ. 4 a1 --- Virt. 7 b1 -0.98016 X -- ------------------------------------------------------- -- Root 5 singlet b1 0.533227389 a.u. ( 14.5098617 eV) -- ------------------------------------------------------- -- Transition Moments X 1.05196 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 7.34419 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 1.45603 XYZ 0.00000 XZZ 2.57081 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.39338 -+ Occ. 3 b1 --- Virt. 6 a1 0.19330 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X -+ ---------------------------------------------------------------------------- -+ Root 5 singlet b1 0.533227389 a.u. 14.5099 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -1.05196 Y 0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.96330 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.39338 - -- Occ. 3 b1 --- Virt. 6 a1 0.98069 X -- Occ. 4 a1 --- Virt. 7 b1 -0.19253 X -- ------------------------------------------------------- -- Root 6 singlet a1 0.652737974 a.u. ( 17.7619116 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.68471 -- Transition Moments XX -1.92244 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.81222 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.83325 YZZ 0.00000 -- Transition Moments ZZZ 2.91254 -- Dipole Oscillator Strength 0.20401 -+ Occ. 3 b1 --- Virt. 6 a1 -0.98069 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.19253 X -+ ---------------------------------------------------------------------------- -+ Root 6 singlet a1 0.652737974 a.u. 17.7619 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.68471 -+ Transition Moments XX 1.92244 XY -0.00000 XZ 0.00000 -+ Transition Moments YY 0.09170 YZ -0.00000 ZZ 0.58365 -+ Dipole Oscillator Strength 0.20401 - -- Occ. 2 a1 --- Virt. 6 a1 -0.07438 X -- Occ. 3 b1 --- Virt. 7 b1 0.97814 X -- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X -- Occ. 4 a1 --- Virt. 9 a1 -0.08439 X -- Occ. 4 a1 --- Virt. 11 a1 0.06625 X -- Occ. 5 b2 --- Virt. 10 b2 0.12788 X -- ------------------------------------------------------- -- Root 7 singlet a2 0.962204475 a.u. ( 26.1829271 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ Occ. 2 a1 --- Virt. 6 a1 -0.07438 X -+ Occ. 3 b1 --- Virt. 7 b1 -0.97814 X -+ Occ. 4 a1 --- Virt. 6 a1 -0.11134 X -+ Occ. 4 a1 --- Virt. 9 a1 -0.08439 X -+ Occ. 4 a1 --- Virt. 11 a1 0.06625 X -+ Occ. 5 b2 --- Virt. 10 b2 -0.12788 X -+ ---------------------------------------------------------------------------- -+ Root 7 singlet a2 0.962204475 a.u. 26.1829 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.19957 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 b2 --- Virt. 8 b1 0.99958 X -- ------------------------------------------------------- -- Root 8 singlet b2 1.009123498 a.u. ( 27.4596592 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.39330 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.10406 -+ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X -+ ---------------------------------------------------------------------------- -+ Root 8 singlet b2 1.009123498 a.u. 27.4597 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.39330 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.33633 ZZ -0.00000 -+ Dipole Oscillator Strength 0.10406 - -- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X -- Occ. 5 b2 --- Virt. 11 a1 0.21394 X -- ------------------------------------------------------- -- Root 9 singlet a1 1.018624614 a.u. ( 27.7181978 eV) -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.22039 -- Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.18701 YZ 0.00000 ZZ 0.47718 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.93141 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.50865 YZZ 0.00000 -- Transition Moments ZZZ -1.56142 -- Dipole Oscillator Strength 0.03298 -+ Occ. 5 b2 --- Virt. 9 a1 -0.97515 X -+ Occ. 5 b2 --- Virt. 11 a1 0.21394 X -+ ---------------------------------------------------------------------------- -+ Root 9 singlet a1 1.018624614 a.u. 27.7182 eV -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z 0.22039 -+ Transition Moments XX -0.78607 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718 -+ Dipole Oscillator Strength 0.03298 - -- Occ. 2 a1 --- Virt. 6 a1 -0.94922 X -- Occ. 4 a1 --- Virt. 9 a1 0.12842 X -- Occ. 5 b2 --- Virt. 10 b2 -0.27970 X -+ Occ. 2 a1 --- Virt. 6 a1 -0.94922 X -+ Occ. 4 a1 --- Virt. 9 a1 0.12842 X -+ Occ. 5 b2 --- Virt. 10 b2 0.27970 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926971 -- Excitation energy = 0.294220998303 -- Excited state energy = -76.125516928667 -+ Ground state energy = -76.419737926855 -+ Excitation energy = 0.294220998343 -+ Excited state energy = -76.125516928512 - - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 4 6 a1 0.06535 -0.37102 11.87 -- 3 1 5 7 a2 0.15123 -0.29196 12.06 -- 4 1 4 7 b1 0.15123 -0.37102 14.21 -- 5 1 3 6 b1 0.06535 -0.51498 15.79 -- 6 1 3 7 a1 0.15123 -0.51498 18.13 -- 7 1 5 8 a2 0.75685 -0.29196 28.54 -- 8 1 2 6 a1 0.06535 -0.99731 28.92 -- 9 1 5 9 b2 0.80551 -0.29196 29.86 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 1 4 6 a1 -0.371 0.065 11.874 -+ 3 1 5 7 a2 -0.292 0.151 12.060 -+ 4 1 4 7 b1 -0.371 0.151 14.211 -+ 5 1 3 6 b1 -0.515 0.065 15.792 -+ 6 1 3 7 a1 -0.515 0.151 18.129 -+ 7 1 5 8 a2 -0.292 0.757 28.540 -+ 8 1 2 6 a1 -0.997 0.065 28.916 -+ 9 1 5 9 b2 -0.292 0.806 29.864 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2813,109 +2776,115 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.13E+00 0.10+100 2.8 -- 2 27 0 0.67E-01 0.14E-01 5.0 -- 3 45 0 0.26E-01 0.64E-02 5.1 -- 4 62 4 0.56E-02 0.24E-03 4.8 -- 5 72 7 0.65E-03 0.75E-05 3.1 -- 6 76 8 0.14E-03 0.32E-07 1.6 -- 7 78 9 0.43E-04 0.10E-08 1.1 -+ 1 9 0 0.13E+00 0.10+100 1.8 -+ 2 27 0 0.67E-01 0.14E-01 3.3 -+ 3 45 0 0.26E-01 0.64E-02 3.4 -+ 4 62 4 0.56E-02 0.24E-03 3.3 -+ 5 72 7 0.65E-03 0.75E-05 2.3 -+ 6 76 8 0.14E-03 0.32E-07 1.3 -+ 7 78 9 0.43E-04 0.10E-08 1.0 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -+ Ground state a1 -76.419737926855 a.u. - -- ------------------------------------------------------- -- Root 1 triplet b2 0.265905118 a.u. ( 7.2356495 eV) -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- -+ Root 1 triplet b2 0.265905118 a.u. 7.2356 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 6 a1 0.99896 X -- ------------------------------------------------------- -- Root 2 triplet a1 0.342027714 a.u. ( 9.3070516 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 6 a1 0.99896 X -+ ---------------------------------------------------------------------------- -+ Root 2 triplet a1 0.342027714 a.u. 9.3071 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X -- Occ. 4 a1 --- Virt. 6 a1 0.99528 X -- Occ. 4 a1 --- Virt. 9 a1 -0.05540 X -- ------------------------------------------------------- -- Root 3 triplet a2 0.348121082 a.u. ( 9.4728606 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 7 b1 -0.07910 X -+ Occ. 4 a1 --- Virt. 6 a1 -0.99528 X -+ Occ. 4 a1 --- Virt. 9 a1 0.05540 X -+ ---------------------------------------------------------------------------- -+ Root 3 triplet a2 0.348121082 a.u. 9.4729 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 7 b1 0.99830 X -- ------------------------------------------------------- -- Root 4 triplet b1 0.415497569 a.u. ( 11.3062689 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X -+ ---------------------------------------------------------------------------- -+ Root 4 triplet b1 0.415497569 a.u. 11.3063 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 -0.26602 X -- Occ. 4 a1 --- Virt. 7 b1 0.96114 X -- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X -- ------------------------------------------------------- -- Root 5 triplet b1 0.480288080 a.u. ( 13.0693092 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.26602 X -+ Occ. 4 a1 --- Virt. 7 b1 -0.96114 X -+ Occ. 4 a1 --- Virt. 8 b1 -0.06943 X -+ ---------------------------------------------------------------------------- -+ Root 5 triplet b1 0.480288080 a.u. 13.0693 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 3 b1 --- Virt. 6 a1 0.96099 X -- Occ. 3 b1 --- Virt. 9 a1 -0.05448 X -- Occ. 4 a1 --- Virt. 7 b1 0.26744 X -- ------------------------------------------------------- -- Root 6 triplet a1 0.542223015 a.u. ( 14.7546452 eV) -- ------------------------------------------------------- -+ Occ. 3 b1 --- Virt. 6 a1 -0.96099 X -+ Occ. 3 b1 --- Virt. 9 a1 0.05448 X -+ Occ. 4 a1 --- Virt. 7 b1 0.26744 X -+ ---------------------------------------------------------------------------- -+ Root 6 triplet a1 0.542223015 a.u. 14.7546 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 0.06283 X -- Occ. 3 b1 --- Virt. 7 b1 0.99025 X -- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X -- Occ. 3 b1 --- Virt. 12 b1 0.05866 X -- Occ. 4 a1 --- Virt. 6 a1 0.08307 X -- ------------------------------------------------------- -- Root 7 triplet a1 0.942023328 a.u. ( 25.6337699 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.06283 X -+ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X -+ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X -+ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X -+ Occ. 4 a1 --- Virt. 6 a1 0.08307 X -+ ---------------------------------------------------------------------------- -+ Root 7 triplet a1 0.942023328 a.u. 25.6338 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 2 a1 --- Virt. 6 a1 -0.84757 X -- Occ. 2 a1 --- Virt. 9 a1 0.06565 X -- Occ. 3 b1 --- Virt. 7 b1 0.08711 X -- Occ. 3 b1 --- Virt. 8 b1 0.07050 X -- Occ. 3 b1 --- Virt. 12 b1 -0.05956 X -- Occ. 4 a1 --- Virt. 9 a1 -0.26129 X -- Occ. 4 a1 --- Virt. 11 a1 0.09677 X -- Occ. 5 b2 --- Virt. 10 b2 0.42574 X -- ------------------------------------------------------- -- Root 8 triplet a2 0.949236738 a.u. ( 25.8300569 eV) -- ------------------------------------------------------- -+ Occ. 2 a1 --- Virt. 6 a1 0.84757 X -+ Occ. 2 a1 --- Virt. 9 a1 -0.06565 X -+ Occ. 3 b1 --- Virt. 7 b1 0.08711 X -+ Occ. 3 b1 --- Virt. 8 b1 -0.07050 X -+ Occ. 3 b1 --- Virt. 12 b1 -0.05956 X -+ Occ. 4 a1 --- Virt. 9 a1 0.26129 X -+ Occ. 4 a1 --- Virt. 11 a1 -0.09677 X -+ Occ. 5 b2 --- Virt. 10 b2 0.42574 X -+ ---------------------------------------------------------------------------- -+ Root 8 triplet a2 0.949236738 a.u. 25.8301 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X -- ------------------------------------------------------- -- Root 9 triplet b2 0.970542369 a.u. ( 26.4098128 eV) -- ------------------------------------------------------- -+ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X -+ ---------------------------------------------------------------------------- -+ Root 9 triplet b2 0.970542369 a.u. 26.4098 eV -+ ---------------------------------------------------------------------------- - Transition Moments Spin forbidden - Oscillator Strength Spin forbidden - -- Occ. 4 a1 --- Virt. 10 b2 -0.12892 X -- Occ. 5 b2 --- Virt. 9 a1 0.97615 X -- Occ. 5 b2 --- Virt. 11 a1 -0.16889 X -+ Occ. 4 a1 --- Virt. 10 b2 0.12892 X -+ Occ. 5 b2 --- Virt. 9 a1 0.97615 X -+ Occ. 5 b2 --- Virt. 11 a1 -0.16889 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926971 -- Excitation energy = 0.265905117594 -- Excited state energy = -76.153832809377 -+ Ground state energy = -76.419737926855 -+ Excitation energy = 0.265905117629 -+ Excited state energy = -76.153832809226 - - -- Task times cpu: 46.4s wall: 46.5s -+ Task times cpu: 32.2s wall: 32.5s -+ -+ -+ NWChem Input Module -+ ------------------- -+ -+ - Summary of allocated global arrays - ----------------------------------- - No active global arrays -@@ -2926,11 +2895,12 @@ - ------------------------------ - - create destroy get put acc scatter gather read&inc --calls: 1.03e+05 1.03e+05 1.53e+06 4.68e+05 9.08e+05 2194 0 0 --number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 --bytes total: 7.61e+08 2.39e+08 5.29e+08 1.10e+07 0.00e+00 0.00e+00 -+calls: 5331 5331 1.74e+06 1.03e+06 9.07e+05 2194 0 3263 -+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -+bytes total: 9.17e+08 2.28e+08 5.28e+08 5.00e+03 0.00e+00 2.61e+04 - bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 --Max memory consumed for GA by this process: 914400 bytes -+Max memory consumed for GA by this process: 14594400 bytes -+ - MA_summarize_allocated_blocks: starting scan ... - MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks - MA usage statistics: -@@ -2939,20 +2909,13 @@ - heap stack - ---- ----- - current number of blocks 0 0 -- maximum number of blocks 24 48 -+ maximum number of blocks 24 51 - current total bytes 0 0 -- maximum total bytes 3322960 22510568 -- maximum total K-bytes 3323 22511 -+ maximum total bytes 3323664 22510872 -+ maximum total K-bytes 3324 22511 - maximum total M-bytes 4 23 - - -- NWChem Input Module -- ------------------- -- -- -- -- -- - CITATION - -------- - Please cite the following reference when publishing -@@ -2966,20 +2929,25 @@ - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - -- AUTHORS & CONTRIBUTORS -- ---------------------- -- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, -- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, -- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, -- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, -- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, -- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, -- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, -- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, -- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, -- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, -- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, -- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, -- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. -+ AUTHORS -+ ------- -+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, -+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, -+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, -+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, -+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, -+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, -+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, -+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, -+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, -+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, -+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, -+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, -+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, -+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, -+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, -+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, -+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, -+ A. T. Wong, Z. Zhang. - -- Total times cpu: 145.8s wall: 146.3s -+ Total times cpu: 98.9s wall: 99.5s -Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw -=================================================================== ---- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27754) -+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27755) -@@ -33,7 +33,7 @@ - cis - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -43,7 +43,7 @@ - algorithm 3 - nroots 10 - #print convergence --maxvecs 20 -+#maxvecs 20 - end - - task tddft energy -@@ -51,7 +51,7 @@ - tddft - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -@@ -60,7 +60,7 @@ - algorithm 3 - nroots 9 - #print convergence --maxvecs 36 -+#maxvecs 36 - end - - task tddft energy -Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out -=================================================================== ---- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27754) -+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27755) -@@ -76,7 +76,7 @@ - - - -- Northwest Computational Chemistry Package (NWChem) 6.0 -+ Northwest Computational Chemistry Package (NWChem) 6.6 - ------------------------------------------------------ - - -@@ -84,7 +84,7 @@ - Pacific Northwest National Laboratory - Richland, WA 99352 - -- Copyright (c) 1994-2010 -+ Copyright (c) 1994-2015 - Pacific Northwest National Laboratory - Battelle Memorial Institute - -@@ -109,29 +109,31 @@ - Job information - --------------- - -- hostname = arcen -- program = ../../../bin/LINUX64/nwchem -- date = Thu Jan 27 22:06:54 2011 -+ hostname = moser -+ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem -+ date = Tue Oct 20 13:03:23 2015 - -- compiled = Thu_Jan_27_18:50:29_2011 -- source = /home/d3y133/nwchem-dev/nwchem-r19858M -- nwchem branch = Development -- input = tddft_h2o_uhf_mxvc20.nw -- prefix = tddft_h2o_dat. -- data base = ./tddft_h2o_dat.db -- status = startup -- nproc = 1 -- time left = -1s -+ compiled = Tue_Oct_20_12:33:43_2015 -+ source = /home/edo/nwchem-6.6 -+ nwchem branch = 6.6 -+ nwchem revision = 27746 -+ ga revision = 10594 -+ input = tddft_h2o_uhf_mxvc20.nw -+ prefix = tddft_h2o_dat. -+ data base = ./tddft_h2o_dat.db -+ status = startup -+ nproc = 3 -+ time left = -1s - - - - Memory information - ------------------ - -- heap = 16384001 doubles = 125.0 Mbytes -- stack = 16384001 doubles = 125.0 Mbytes -- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) -- total = 65536002 doubles = 500.0 Mbytes -+ heap = 13107196 doubles = 100.0 Mbytes -+ stack = 13107201 doubles = 100.0 Mbytes -+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) -+ total = 52428797 doubles = 400.0 Mbytes - verify = yes - hardfail = no - -@@ -247,9 +249,6 @@ - - - -- library name resolved from: .nwchemrc -- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/> -- - Basis "ao basis" -> "" (cartesian) - ----- - O (Oxygen) -@@ -307,6 +306,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -423,58 +440,72 @@ - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58808 -+ Max. records in memory = 2 Max. records in file = 5898 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 9 Max. recs in file = 31461 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.3831022177 -8.55D+01 1.50D-02 9.41D-02 0.5 -+ d= 0,ls=0.0,diis 1 -76.3831021016 -8.55D+01 1.50D-02 9.41D-02 0.3 - 1.50D-02 9.41D-02 -- d= 0,ls=0.0,diis 2 -76.3778073818 5.29D-03 7.49D-03 1.18D-01 0.9 -+ d= 0,ls=0.0,diis 2 -76.3778069945 5.30D-03 7.49D-03 1.18D-01 0.4 - 7.49D-03 1.18D-01 -- d= 0,ls=0.0,diis 3 -76.4187589929 -4.10D-02 9.56D-04 2.80D-03 1.2 -+ d= 0,ls=0.0,diis 3 -76.4187589585 -4.10D-02 9.56D-04 2.80D-03 0.5 - 9.56D-04 2.80D-03 -- d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 1.6 -+ d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 0.6 - 8.93D-05 2.19D-05 -- d= 0,ls=0.0,diis 5 -76.4197379181 -8.51D-06 4.06D-06 1.92D-08 1.9 -- 4.06D-06 1.92D-08 -- d= 0,ls=0.0,diis 6 -76.4197379267 -8.58D-09 6.85D-07 3.05D-10 2.3 -+ d= 0,ls=0.0,diis 5 -76.4197379183 -8.51D-06 4.06D-06 1.93D-08 0.7 -+ 4.06D-06 1.93D-08 -+ d= 0,ls=0.0,diis 6 -76.4197379269 -8.59D-09 6.85D-07 3.05D-10 0.8 - 6.85D-07 3.05D-10 - - -- Total DFT energy = -76.419737926688 -- One electron energy = -123.023412212932 -- Coulomb energy = 46.835755827544 -- Exchange-Corr. energy = -9.351522923852 -+ Total DFT energy = -76.419737926905 -+ One electron energy = -123.023412158315 -+ Coulomb energy = 46.835755765310 -+ Exchange-Corr. energy = -9.351522916451 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105931 -+ Numeric. integr. density = 10.000001106414 - -- Total iterative time = 2.2s -+ Total iterative time = 0.7s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, -1.6D-15, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -3.5D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 -- MO Center= -3.3D-18, 3.9D-29, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.4D-10, 2.0D-11, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422149 1 O s -@@ -482,43 +513,43 @@ - 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 -- MO Center= 2.7D-11, -3.2D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -2.3D-10, -3.4D-21, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513997 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513997 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 -- MO Center= -1.0D-12, -1.3D-12, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 7.3D-11, 2.1D-11, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.552652 1 O pz 6 -0.416361 1 O s -- 9 -0.364042 1 O pz 2 -0.174171 1 O s -+ 5 0.552652 1 O pz 6 0.416361 1 O s -+ 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 -- MO Center= -6.3D-13, 1.0D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -2.0D-13, -4.2D-11, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 -- MO Center= 3.2D-12, 3.0D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 9.0D-10, 5.0D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261194 1 O s 17 0.969306 2 H s -- 22 0.969306 3 H s 9 0.469997 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261194 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469997 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 -- MO Center= -4.7D-11, 3.4D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -9.4D-10, 4.3D-13, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.7D-10, 1.2D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 8.1D-10, 1.7D-12, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -527,108 +558,108 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 -- MO Center= -3.3D-10, -1.3D-12, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -7.8D-10, 4.2D-12, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647808 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566893 3 H s -- 16 0.566893 2 H s 9 -0.558050 1 O pz -+ 5 0.647808 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566893 2 H s -+ 21 0.566893 3 H s 9 -0.558050 1 O pz - 10 0.262150 1 O dxx 6 0.238810 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 -- MO Center= -2.9D-13, -3.0D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 3.1D-12, 3.5D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 -- MO Center= -1.2D-11, 3.1D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= 6.6D-12, -2.4D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350168 1 O s 2 -0.816729 1 O s - 9 0.807031 1 O pz 5 -0.529853 1 O pz -- 21 0.502430 3 H s 16 0.502430 2 H s -- 22 -0.381526 3 H s 17 -0.381526 2 H s -+ 16 0.502430 2 H s 21 0.502430 3 H s -+ 17 -0.381526 2 H s 22 -0.381526 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.5D-11, 5.7D-14, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 1.9D-10, 6.3D-12, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152362 2 H s -- 21 -0.152362 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s -+ 21 0.152362 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 2.1D-11, 1.7D-12, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.6D-10, -1.3D-11, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527322 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= -5.8D-12, 4.0D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 3.5D-11, -6.8D-12, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -2.4D-14, 1.6D-13, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -3.8D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323895 1 O s -- 10 -0.255740 1 O dxx 25 -0.248205 3 H pz -- 20 -0.248205 2 H pz 13 -0.245550 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323895 1 O s -+ 10 0.255740 1 O dxx 20 0.248205 2 H pz -+ 25 0.248205 3 H pz 13 0.245550 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.4D-13, -2.1D-15, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -3.8D-13, -1.1D-13, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1 -- MO Center= -5.5D-11, -1.6D-12, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.4D-10, 1.9D-11, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422149 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422149 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1 -- MO Center= 8.3D-11, -2.6D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -2.3D-10, -3.6D-21, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513997 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513997 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1 -- MO Center= -1.1D-11, -1.1D-23, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 7.3D-11, 2.2D-11, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2 -- MO Center= -9.0D-13, 1.3D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= 2.6D-13, -4.1D-11, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1 -- MO Center= -3.1D-12, -1.4D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -8.4D-17, 4.5D-12, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.261194 1 O s 17 -0.969306 2 H s -@@ -636,82 +667,82 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1 -- MO Center= -3.8D-11, 5.1D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 4.2D-12, 4.7D-13, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.2D-10, 1.4D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 5.9D-10, 1.8D-12, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1 -- MO Center= -3.8D-10, 2.1D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -6.2D-10, 7.9D-12, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647808 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566893 3 H s -- 16 0.566893 2 H s 9 -0.558050 1 O pz -+ 5 0.647808 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566893 2 H s -+ 21 0.566893 3 H s 9 -0.558050 1 O pz - 10 0.262150 1 O dxx 6 0.238810 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2 -- MO Center= -1.2D-13, -2.9D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 3.3D-12, 9.5D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1 -- MO Center= -1.8D-11, 2.8D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= 6.1D-12, -7.8D-12, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350168 1 O s 2 -0.816729 1 O s - 9 0.807031 1 O pz 5 -0.529853 1 O pz -- 21 0.502430 3 H s 16 0.502430 2 H s -- 22 -0.381526 3 H s 17 -0.381526 2 H s -+ 16 0.502430 2 H s 21 0.502430 3 H s -+ 17 -0.381526 2 H s 22 -0.381526 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.6D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= -3.0D-11, -4.0D-22, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 1.795569 1 O px 22 0.963662 3 H s -- 17 -0.963662 2 H s 3 -0.864461 1 O px -- 12 -0.157552 1 O dxz 21 0.152362 3 H s -- 16 -0.152362 2 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s -+ 21 0.152362 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 2.5D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 1.0D-12, -1.2D-11, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -3.527322 1 O s 2 1.425462 1 O s -- 9 0.990461 1 O pz 17 0.770199 2 H s -- 22 0.770199 3 H s 10 0.625764 1 O dxx -- 5 -0.351436 1 O pz 15 0.333460 1 O dzz -- 21 0.326676 3 H s 16 0.326676 2 H s -+ 6 3.527322 1 O s 2 -1.425462 1 O s -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx -+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= -2.2D-12, -8.8D-14, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 1.8D-11, -1.1D-12, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 1.177966 1 O dxy 24 -0.350698 3 H py -- 19 0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -6.6D-12, -6.8D-17, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -1.2D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323895 1 O s -- 10 0.255740 1 O dxx 25 0.248205 3 H pz -- 20 0.248205 2 H pz 13 0.245550 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255740 1 O dxx 20 0.248205 2 H pz -+ 25 0.248205 3 H pz 13 0.245550 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - alpha - beta orbital overlaps -@@ -753,21 +784,21 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -808,7 +839,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 200 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -818,27 +849,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 325750 doubles -+ Estimated peak GA usage is 3805750 doubles - Estimated peak MA usage is 51000 doubles - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 2 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 5 6 b2 0.06535 -0.29196 9.72 -- 3 2 4 6 a1 0.06535 -0.37102 11.87 -- 4 1 4 6 a1 0.06535 -0.37102 11.87 -- 5 1 5 7 a2 0.15123 -0.29196 12.06 -- 6 2 5 7 a2 0.15123 -0.29196 12.06 -- 7 1 4 7 b1 0.15123 -0.37102 14.21 -- 8 2 4 7 b1 0.15123 -0.37102 14.21 -- 9 2 3 6 b1 0.06535 -0.51498 15.79 -- 10 1 3 6 b1 0.06535 -0.51498 15.79 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 2 5 6 b2 -0.292 0.065 9.723 -+ 3 1 4 6 a1 -0.371 0.065 11.874 -+ 4 2 4 6 a1 -0.371 0.065 11.874 -+ 5 1 5 7 a2 -0.292 0.151 12.060 -+ 6 2 5 7 a2 -0.292 0.151 12.060 -+ 7 2 4 7 b1 -0.371 0.151 14.211 -+ 8 1 4 7 b1 -0.371 0.151 14.211 -+ 9 1 3 6 b1 -0.515 0.065 15.792 -+ 10 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -846,186 +877,146 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.15E+00 0.10+100 4.5 -- 2 20 0 0.21E-01 0.18E-01 5.6 -- 3 30 2 0.23E-02 0.43E-03 5.6 -- 4 38 9 0.21E-03 0.24E-05 4.6 -- 5 39 10 0.84E-04 0.31E-07 1.1 -+ 1 10 0 0.15E+00 0.10+100 2.6 -+ 2 20 0 0.21E-01 0.18E-01 3.0 -+ 3 30 2 0.23E-02 0.43E-03 3.2 -+ 4 38 9 0.21E-03 0.24E-05 2.6 -+ 5 39 10 0.84E-04 0.31E-07 0.5 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- <S2> = 0.0000 -+ Ground state a1 -76.419737926905 a.u. -+ <S2> = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.267147394 a.u. ( 7.2694536 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.267147394 a.u. 7.2695 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -- ------------------------------------------------------- -- Root 2 b2 0.295377101 a.u. ( 8.0376233 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.295377101 a.u. 8.0376 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.26343 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ -0.07628 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.95105 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 1.63779 YYZ 0.00000 YZZ 0.73752 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26343 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.07628 ZZ -0.00000 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 -- ------------------------------------------------------- -- Root 3 a1 0.344563431 a.u. ( 9.3760520 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.344563430 a.u. 9.3761 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 -- ------------------------------------------------------- -- Root 4 a2 0.349308066 a.u. ( 9.5051602 eV) -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.349308066 a.u. 9.5052 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 -- ------------------------------------------------------- -- Root 5 a2 0.369342125 a.u. ( 10.0503149 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369342125 a.u. 10.0503 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -- ------------------------------------------------------- -- Root 6 a1 0.390030669 a.u. ( 10.6132790 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.390030668 a.u. 10.6133 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 -- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.93745 YZZ 0.00000 -- Transition Moments ZZZ -3.69655 -- Dipole Oscillator Strength 0.10337 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.63051 -+ Transition Moments XX -0.66916 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.11255 YZ -0.00000 ZZ -0.47961 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 -- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 -- ------------------------------------------------------- -- Root 7 b1 0.418901621 a.u. ( 11.3988979 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.10161 -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.69801 -+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.69801 -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.418901621 a.u. 11.3989 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 -- ------------------------------------------------------- -- Root 8 b1 0.469576737 a.u. ( 12.7778386 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.469576737 a.u. 12.7778 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X -0.49420 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.07646 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.49420 Y 0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.57166 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.07646 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 -- ------------------------------------------------------- -- Root 9 b1 0.482245463 a.u. ( 13.1225723 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.482245463 a.u. 13.1226 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 -- ------------------------------------------------------- -- Root 10 b1 0.535612370 a.u. ( 14.5747604 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 -+ ---------------------------------------------------------------------------- -+ Root 10 b1 0.535612370 a.u. 14.5748 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 7.65907 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.44848 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926688 -- Excitation energy = 0.267147394126 -- Excited state energy = -76.152590532562 -+ Ground state energy = -76.419737926905 -+ Excitation energy = 0.267147393682 -+ Excited state energy = -76.152590533223 - - -- Task times cpu: 23.8s wall: 23.9s -+ Task times cpu: 12.8s wall: 12.9s - - - NWChem Input Module -@@ -1040,6 +1031,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -1138,102 +1147,116 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 23.8 -- Time prior to 1st pass: 23.8 -+ Time after variat. SCF: 12.9 -+ Time prior to 1st pass: 12.9 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 5897 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 9 Max. recs in file = 31451 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.32D-08 1.92D-12 24.3 -+ d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 5.32D-08 1.92D-12 13.0 - 5.32D-08 1.92D-12 -- d= 0,ls=0.0,diis 2 -76.4197379268 3.13D-13 3.36D-08 2.85D-12 24.7 -- 3.36D-08 2.85D-12 -+ d= 0,ls=0.0,diis 2 -76.4197379270 2.56D-13 3.37D-08 2.85D-12 13.1 -+ 3.37D-08 2.85D-12 - - -- Total DFT energy = -76.419737926843 -- One electron energy = -123.023468242271 -- Coulomb energy = 46.835818734066 -- Exchange-Corr. energy = -9.351529801189 -+ Total DFT energy = -76.419737927049 -+ One electron energy = -123.023468234481 -+ Coulomb energy = 46.835818725282 -+ Exchange-Corr. energy = -9.351529800402 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105935 -+ Numeric. integr. density = 10.000001106399 - -- Total iterative time = 0.8s -+ Total iterative time = 0.3s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, 9.5D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= 0.0D+00, -1.4D-31, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1 -- MO Center= -5.2D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.2D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422148 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422148 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 7.8D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.9D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 1.3D-10, 2.3D-11, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -3.0D-13, 1.1D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -2.5D-12, -4.4D-11, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 -- MO Center= -9.1D-12, 1.3D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 6.7D-10, 4.0D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 1.261195 1 O s 22 -0.969306 3 H s -- 17 -0.969306 2 H s 9 -0.469996 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -3.5D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -6.6D-10, -8.8D-22, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.7D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 2.8D-11, -3.8D-22, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -1242,79 +1265,79 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.3D-10, -3.7D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= 4.8D-12, -9.4D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 -- MO Center= -4.3D-26, 7.3D-13, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -2.2D-25, 1.9D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.4D-11, 3.4D-14, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -5.4D-11, 5.7D-13, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.3D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 1.5D-11, 3.9D-14, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.2D-10, -2.3D-12, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= -5.6D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.2D-12, -8.2D-12, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 1.177966 1 O dxy 24 -0.350698 3 H py -- 19 0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -7.2D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -4.2D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, 1.7D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -3.0D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1 -- MO Center= 7.8D-18, 1.4D-29, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 2.3D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -@@ -1322,111 +1345,111 @@ - 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 2.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157240 2 H s 22 0.157240 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157240 2 H s 22 -0.157240 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -3.9D-13, -1.0D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 6.6D-11, -1.4D-21, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -1.8D-13, 4.9D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -2.2D-12, -2.1D-11, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 4 -0.643967 1 O py 8 -0.494567 1 O py -+ 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1 -- MO Center= -1.8D-11, -1.5D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 6.8D-10, 2.7D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 1.261195 1 O s 22 -0.969306 3 H s -- 17 -0.969306 2 H s 9 -0.469996 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -4.5D-12, 7.5D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -6.4D-10, -8.9D-22, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.5D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 2.7D-10, 1.9D-12, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.4D-10, -1.4D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -2.5D-10, -9.2D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2 -- MO Center= -5.8D-13, 1.4D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -2.1D-24, 1.7D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.2D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -2.5D-11, 5.9D-13, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.5D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1 -- MO Center= 1.5D-11, 1.4D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.2D-10, -3.6D-12, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2 -- MO Center= -5.0D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -5.3D-12, -9.4D-12, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -7.0D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -4.8D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - alpha - beta orbital overlaps -@@ -1468,21 +1491,21 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -- 1 0 1 0 0.000000 0.000000 0.000000 0.000000 -+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 -+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -1523,7 +1546,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 10 -- Max subspacesize : 200 -+ Max subspacesize : 6000 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -1533,27 +1556,27 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Estimated peak GA usage is 206150 doubles - Estimated peak MA usage is 1301000 doubles -- Estimated peak DRA usage is 120000 doubles -+ Estimated peak DRA usage is 3600000 doubles - -- 10 smallest eigenvalue differences -+ 10 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 2 5 6 b2 0.06535 -0.29196 9.72 -- 3 1 4 6 a1 0.06535 -0.37102 11.87 -- 4 2 4 6 a1 0.06535 -0.37102 11.87 -- 5 1 5 7 a2 0.15123 -0.29196 12.06 -- 6 2 5 7 a2 0.15123 -0.29196 12.06 -- 7 1 4 7 b1 0.15123 -0.37102 14.21 -- 8 2 4 7 b1 0.15123 -0.37102 14.21 -- 9 1 3 6 b1 0.06535 -0.51498 15.79 -- 10 2 3 6 b1 0.06535 -0.51498 15.79 -+ 1 2 5 6 b2 -0.292 0.065 9.723 -+ 2 1 5 6 b2 -0.292 0.065 9.723 -+ 3 2 4 6 a1 -0.371 0.065 11.874 -+ 4 1 4 6 a1 -0.371 0.065 11.874 -+ 5 2 5 7 a2 -0.292 0.151 12.060 -+ 6 1 5 7 a2 -0.292 0.151 12.060 -+ 7 1 4 7 b1 -0.371 0.151 14.211 -+ 8 2 4 7 b1 -0.371 0.151 14.211 -+ 9 1 3 6 b1 -0.515 0.065 15.792 -+ 10 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -1561,186 +1584,146 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 10 0 0.15E+00 0.10+100 4.2 -- 2 20 0 0.21E-01 0.18E-01 5.2 -- 3 30 2 0.23E-02 0.43E-03 5.2 -- 4 38 9 0.21E-03 0.24E-05 4.3 -- 5 39 10 0.84E-04 0.31E-07 1.1 -+ 1 10 0 0.15E+00 0.10+100 3.0 -+ 2 20 0 0.21E-01 0.18E-01 4.1 -+ 3 30 2 0.23E-02 0.43E-03 3.9 -+ 4 38 9 0.21E-03 0.24E-05 3.4 -+ 5 39 10 0.84E-04 0.31E-07 0.7 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- <S2> = 0.0000 -+ Ground state a1 -76.419737927049 a.u. -+ <S2> = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.267147051 a.u. ( 7.2694442 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.267147051 a.u. 7.2694 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -- ------------------------------------------------------- -- Root 2 b2 0.295376757 a.u. ( 8.0376139 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601 -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.295376757 a.u. 8.0376 eV - <S2> = 0.0000 -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.26343 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 0.07628 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.95105 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.63779 YYZ 0.00000 YZZ -0.73752 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01366 -+ Dipole Oscillator Strength 0.01366 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676 -- ------------------------------------------------------- -- Root 3 a1 0.344563215 a.u. ( 9.3760461 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676 -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676 -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.344563215 a.u. 9.3760 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387 -- ------------------------------------------------------- -- Root 4 a2 0.349307774 a.u. ( 9.5051522 eV) -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70387 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70387 -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.349307774 a.u. 9.5052 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567 -- ------------------------------------------------------- -- Root 5 a2 0.369341849 a.u. ( 10.0503073 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567 -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369341849 a.u. 10.0503 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.24182 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660 -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -- ------------------------------------------------------- -- Root 6 a1 0.390030374 a.u. ( 10.6132710 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660 -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660 -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.390030375 a.u. 10.6133 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.63051 -- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.93744 YZZ 0.00000 -- Transition Moments ZZZ -3.69654 -- Dipole Oscillator Strength 0.10337 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z -0.63051 -+ Transition Moments XX 0.66916 XY -0.00000 XZ -0.00000 -+ Transition Moments YY 0.11255 YZ -0.00000 ZZ 0.47961 -+ Dipole Oscillator Strength 0.10337 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 -- ------------------------------------------------------- -- Root 7 b1 0.418901449 a.u. ( 11.3988933 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161 -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801 -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161 -+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801 -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.418901449 a.u. 11.3989 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.17039 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359 -- ------------------------------------------------------- -- Root 8 b1 0.469576539 a.u. ( 12.7778332 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359 -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.469576539 a.u. 12.7778 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- - Transition Moments X 0.49420 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.07646 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.57166 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.07646 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897 -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.15206 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897 -- ------------------------------------------------------- -- Root 9 b1 0.482245156 a.u. ( 13.1225640 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897 -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.482245156 a.u. 13.1226 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374 -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215 -- ------------------------------------------------------- -- Root 10 b1 0.535612104 a.u. ( 14.5747531 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68374 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215 -+ ---------------------------------------------------------------------------- -+ Root 10 b1 0.535612104 a.u. 14.5748 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 1.12071 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70321 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.44848 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.44848 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68961 -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.15030 -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961 -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.15030 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961 -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030 -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961 -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030 - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926843 -- Excitation energy = 0.267147050906 -- Excited state energy = -76.152590875936 -+ Ground state energy = -76.419737927049 -+ Excitation energy = 0.267147050945 -+ Excited state energy = -76.152590876104 - - -- Task times cpu: 21.0s wall: 21.1s -+ Task times cpu: 15.4s wall: 15.5s - - - NWChem Input Module -@@ -1755,6 +1738,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -1853,102 +1854,116 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 44.8 -- Time prior to 1st pass: 44.8 -+ Time after variat. SCF: 28.3 -+ Time prior to 1st pass: 28.3 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 5897 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 9 Max. recs in file = 31451 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.80D-09 2.32D-14 45.2 -- 5.80D-09 2.32D-14 -- d= 0,ls=0.0,diis 2 -76.4197379268 -9.95D-14 3.78D-09 3.94D-14 45.5 -- 3.78D-09 3.94D-14 -+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 5.80D-09 2.31D-14 28.5 -+ 5.80D-09 2.31D-14 -+ d= 0,ls=0.0,diis 2 -76.4197379267 -9.95D-14 3.77D-09 3.93D-14 28.6 -+ 3.77D-09 3.93D-14 - - -- Total DFT energy = -76.419737926843 -- One electron energy = -123.023474438658 -- Coulomb energy = 46.835825769424 -- Exchange-Corr. energy = -9.351530640160 -+ Total DFT energy = -76.419737926671 -+ One electron energy = -123.023474439557 -+ Coulomb energy = 46.835825770572 -+ Exchange-Corr. energy = -9.351530640237 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105935 -+ Numeric. integr. density = 10.000001105854 - -- Total iterative time = 0.8s -+ Total iterative time = 0.3s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -1.0D-13, -3.2D-15, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.6D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -1.2D-11, -3.9D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 2 -0.467607 1 O s 6 -0.422148 1 O s -- 1 0.210485 1 O s 21 -0.151985 3 H s -- 16 -0.151985 2 H s -+ 2 0.467607 1 O s 6 0.422148 1 O s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 1.2D-11, -3.2D-24, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= 8.1D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= 5.2D-12, -1.5D-12, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552652 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -7.4D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= 8.7D-19, 1.8D-12, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= -1.5D-11, 4.4D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= 1.6D-16, 2.6D-29, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261195 1 O s 22 0.969306 3 H s -- 17 0.969306 2 H s 9 0.469996 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -1.2D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= -1.8D-12, 8.6D-27, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.5D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.0D-10, -1.3D-13, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -1957,87 +1972,87 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.1D-10, -3.5D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -3.7D-10, -9.7D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.647807 1 O pz 22 0.601436 3 H s -- 17 0.601436 2 H s 21 -0.566894 3 H s -- 16 -0.566894 2 H s 9 0.558049 1 O pz -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 23 0.164396 3 H px 18 -0.164396 2 H px -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz -+ 10 0.262150 1 O dxx 6 0.238812 1 O s -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -7.3D-13, 9.1D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 1.4D-12, -5.9D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.8D-11, -8.9D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -9.1D-11, 5.9D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= 6.0D-13, 6.3D-24, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 5.8D-11, -8.7D-14, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 9.4D-12, 4.4D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 3.1D-12, 8.7D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= -9.4D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.4D-11, 1.3D-13, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -9.8D-12, -7.8D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -3.4D-12, 2.6D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.2D-13, 1.3D-16, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -8.4D-14, -9.5D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.6D-11, -8.7D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -1.6D-11, -4.8D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 2.9D-11, -5.7D-14, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.513996 1 O px 7 0.247229 1 O px -@@ -2045,20 +2060,20 @@ - 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= 5.9D-18, -2.0D-29, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.3D-11, -1.0D-12, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.552652 1 O pz 6 -0.416361 1 O s -- 9 -0.364042 1 O pz 2 -0.174171 1 O s -+ 5 0.552652 1 O pz 6 0.416361 1 O s -+ 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -6.5D-13, 7.8D-13, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -8.0D-13, 8.2D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= -5.7D-17, -1.7D-13, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -1.8D-12, 4.1D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.261195 1 O s 17 -0.969306 2 H s -@@ -2066,82 +2081,82 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -5.7D-13, 6.8D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 5.5D-12, -5.9D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 3.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= -1.1D-12, -1.5D-24, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -2.8D-10, -2.9D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= 1.8D-11, -2.4D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 0.647807 1 O pz 22 -0.601436 3 H s -- 17 -0.601436 2 H s 21 0.566894 3 H s -- 16 0.566894 2 H s 9 -0.558049 1 O pz -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz - 10 0.262150 1 O dxx 6 0.238812 1 O s -- 23 -0.164396 3 H px 18 0.164396 2 H px -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -8.6D-13, 1.0D-11, 1.1D-01, r^2= 1.1D+00 -+ MO Center= 1.3D-12, -4.5D-11, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.5D-11, -9.7D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -8.3D-11, 4.4D-11, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.350166 1 O s 2 -0.816728 1 O s - 9 0.807033 1 O pz 5 -0.529854 1 O pz -- 21 0.502429 3 H s 16 0.502429 2 H s -- 22 -0.381525 3 H s 17 -0.381525 2 H s -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s - 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -7.3D-13, 5.0D-24, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 6.7D-11, 5.0D-22, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 9.4D-12, 4.2D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= 3.8D-13, 1.0D-12, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= -1.1D-11, -1.7D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 2.5D-11, 9.8D-14, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -1.0D-11, -7.7D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= 3.4D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323896 1 O s -- 10 0.255739 1 O dxx 25 0.248206 3 H pz -- 20 0.248206 2 H pz 13 0.245549 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - alpha - beta orbital overlaps -@@ -2165,7 +2180,7 @@ - -------------------------- - Expectation value of S2: - -------------------------- -- <S2> = 0.0000 (Exact = 0.0000) -+ <S2> = -0.0000 (Exact = 0.0000) - - - center of mass -@@ -2183,21 +2198,21 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -2238,7 +2253,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 200 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -2248,26 +2263,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Algorithm : Incore multiple tensor contraction -- Estimated peak GA usage is 348600 doubles -+ Estimated peak GA usage is 4828600 doubles - Estimated peak MA usage is 57600 doubles - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 1 5 6 b2 0.06535 -0.29196 9.72 -- 2 2 5 6 b2 0.06535 -0.29196 9.72 -- 3 2 4 6 a1 0.06535 -0.37102 11.87 -- 4 1 4 6 a1 0.06535 -0.37102 11.87 -- 5 1 5 7 a2 0.15123 -0.29196 12.06 -- 6 2 5 7 a2 0.15123 -0.29196 12.06 -- 7 2 4 7 b1 0.15123 -0.37102 14.21 -- 8 1 4 7 b1 0.15123 -0.37102 14.21 -- 9 2 3 6 b1 0.06535 -0.51498 15.79 -+ 1 2 5 6 b2 -0.292 0.065 9.723 -+ 2 1 5 6 b2 -0.292 0.065 9.723 -+ 3 2 4 6 a1 -0.371 0.065 11.874 -+ 4 1 4 6 a1 -0.371 0.065 11.874 -+ 5 2 5 7 a2 -0.292 0.151 12.060 -+ 6 1 5 7 a2 -0.292 0.151 12.060 -+ 7 2 4 7 b1 -0.371 0.151 14.211 -+ 8 1 4 7 b1 -0.371 0.151 14.211 -+ 9 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2275,172 +2290,136 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.29E+00 0.10+100 3.9 -- 2 27 0 0.74E-01 0.30E-01 8.9 -- 3 45 0 0.11E-01 0.29E-02 8.9 -- 4 63 2 0.17E-02 0.44E-04 9.0 -- 5 77 6 0.22E-03 0.75E-06 7.1 -- 6 82 9 0.79E-04 0.53E-08 3.0 -+ 1 9 0 0.29E+00 0.10+100 3.2 -+ 2 27 0 0.74E-01 0.30E-01 7.2 -+ 3 45 0 0.11E-01 0.29E-02 7.5 -+ 4 63 2 0.17E-02 0.44E-04 7.6 -+ 5 77 6 0.22E-03 0.75E-06 5.1 -+ 6 82 9 0.79E-04 0.53E-08 1.7 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- <S2> = 0.0000 -+ Ground state a1 -76.419737926671 a.u. -+ <S2> = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.265905123 a.u. ( 7.2356496 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.265905123 a.u. 7.2356 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X -- ------------------------------------------------------- -- Root 2 b2 0.294221003 a.u. ( 8.0061643 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.26890 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.294221003 a.u. 8.0062 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26890 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000 -+ Dipole Oscillator Strength 0.01418 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -- ------------------------------------------------------- -- Root 3 a1 0.342027718 a.u. ( 9.3070517 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.342027718 a.u. 9.3071 eV - <S2> = 2.0000 -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70377 X -- ------------------------------------------------------- -- Root 4 a2 0.348121084 a.u. ( 9.4728607 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.348121084 a.u. 9.4729 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X -- ------------------------------------------------------- -- Root 5 a2 0.369097183 a.u. ( 10.0436497 eV) -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369097183 a.u. 10.0436 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X -- ------------------------------------------------------- -- Root 6 a1 0.387064423 a.u. ( 10.5325633 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.60463 -- Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000 -- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000 -- Transition Moments ZZZ 3.60522 -- Dipole Oscillator Strength 0.09433 -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70666 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.387064423 a.u. 10.5326 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.60463 -+ Transition Moments XX 0.62351 XY 0.00000 XZ -0.00000 -+ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X -- ------------------------------------------------------- -- Root 7 b1 0.415497571 a.u. ( 11.3062690 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.08397 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.415497571 a.u. 11.3063 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.18810 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X -- ------------------------------------------------------- -- Root 8 b1 0.466992134 a.u. ( 12.7075079 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.06973 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.466992134 a.u. 12.7075 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.69308 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X -- ------------------------------------------------------- -- Root 9 b1 0.480288084 a.u. ( 13.0693093 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.480288084 a.u. 13.0693 eV - <S2> = 2.0000 -- ------------------------------------------------------- -+ ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.67952 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926843 -- Excitation energy = 0.265905122888 -- Excited state energy = -76.153832803955 -+ Ground state energy = -76.419737926671 -+ Excitation energy = 0.265905122904 -+ Excited state energy = -76.153832803767 - - -- Task times cpu: 41.6s wall: 41.7s -+ Task times cpu: 32.7s wall: 32.8s - - - NWChem Input Module -@@ -2455,6 +2434,24 @@ - TDDFT H2O B3LYP/6-31G** QA TEST - - -+ -+ -+ Summary of "ao basis" -> "ao basis" (cartesian) -+ ------------------------------------------------------------------------------ -+ Tag Description Shells Functions and Types -+ ---------------- ------------------------------ ------ --------------------- -+ O 6-31G** 6 15 3s2p1d -+ H 6-31G** 3 5 2s1p -+ -+ -+ Symmetry analysis of basis -+ -------------------------- -+ -+ a1 12 -+ a2 2 -+ b1 7 -+ b2 4 -+ - Caching 1-el integrals - - General Information -@@ -2553,212 +2550,226 @@ - 6 a1 7 b1 8 b1 9 a1 10 b2 - 11 a1 12 b1 13 a1 14 a2 15 a1 - -- Time after variat. SCF: 86.4 -- Time prior to 1st pass: 86.4 -+ Time after variat. SCF: 61.0 -+ Time prior to 1st pass: 61.0 - - #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddft_h2o_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 -- Max. records in memory = 2 Max. records in file = 58806 -+ Max. records in memory = 2 Max. records in file = 5897 - No. of bits per label = 8 No. of bits per value = 64 - - -+File balance: exchanges= 0 moved= 0 time= 0.0 -+ -+ - Grid_pts file = ./tddft_h2o_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 -- Max. records in memory = 23 Max. recs in file = 313621 -+ Max. records in memory = 9 Max. recs in file = 31451 - - - Memory utilization after 1st SCF pass: -- Heap Space remaining (MW): 15.97 15968603 -- Stack Space remaining (MW): 16.38 16383670 -+ Heap Space remaining (MW): 12.86 12863756 -+ Stack Space remaining (MW): 13.11 13106852 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ -- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 4.11D-10 1.08D-16 86.9 -- 4.11D-10 1.08D-16 -- d= 0,ls=0.0,diis 2 -76.4197379268 -8.53D-13 2.55D-10 1.65D-16 87.2 -- 2.55D-10 1.65D-16 -+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 4.09D-10 1.06D-16 61.2 -+ 4.09D-10 1.06D-16 -+ d= 0,ls=0.0,diis 2 -76.4197379267 4.41D-13 2.53D-10 1.63D-16 61.3 -+ 2.53D-10 1.63D-16 - - -- Total DFT energy = -76.419737926844 -- One electron energy = -123.023475211477 -- Coulomb energy = 46.835826647225 -- Exchange-Corr. energy = -9.351530745144 -+ Total DFT energy = -76.419737926671 -+ One electron energy = -123.023475211887 -+ Coulomb energy = 46.835826647818 -+ Exchange-Corr. energy = -9.351530745154 - Nuclear repulsion energy = 9.119441382552 - -- Numeric. integr. density = 10.000001105935 -+ Numeric. integr. density = 10.000001105854 - -- Total iterative time = 0.8s -+ Total iterative time = 0.3s - - - -+ Occupations of the irreducible representations -+ ---------------------------------------------- -+ -+ irrep alpha beta -+ -------- -------- -------- -+ a1 3.0 3.0 -+ a2 0.0 0.0 -+ b1 1.0 1.0 -+ b2 1.0 1.0 -+ -+ - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, -7.9D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -7.7D-14, 1.9D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.2D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= 1.7D-18, -9.9D-30, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 7.4D-12, 4.5D-14, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= -1.2D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -1.9D-12, 8.8D-14, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552653 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -4.3D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= 1.9D-14, -1.3D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= 1.3D-11, 5.9D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -4.1D-12, 3.3D-14, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.261195 1 O s 17 0.969306 2 H s -- 22 0.969306 3 H s 9 0.469996 1 O pz -- 5 0.275960 1 O pz -+ 6 1.261195 1 O s 17 -0.969306 2 H s -+ 22 -0.969306 3 H s 9 -0.469996 1 O pz -+ 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -6.0D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 2.8D-12, -2.1D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 -1.286510 3 H s 17 1.286510 2 H s -+ 17 1.286510 2 H s 22 -1.286510 3 H s - 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.4D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= -2.2D-12, -3.7D-25, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 17 0.795376 2 H s 22 -0.795376 3 H s -- 16 -0.770846 2 H s 21 0.770846 3 H s -- 12 0.460025 1 O dxz 3 0.202259 1 O px -- 7 0.166493 1 O px -+ 17 -0.795376 2 H s 22 0.795376 3 H s -+ 16 0.770846 2 H s 21 -0.770846 3 H s -+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px -+ 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.9D-10, -2.3D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= 1.2D-11, 1.8D-13, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.647807 1 O pz 22 0.601436 3 H s -- 17 0.601436 2 H s 21 -0.566894 3 H s -- 16 -0.566894 2 H s 9 0.558049 1 O pz -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 23 0.164396 3 H px 18 -0.164396 2 H px -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz -+ 10 0.262150 1 O dxx 6 0.238812 1 O s -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -1.7D-13, 7.8D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -9.1D-14, -1.3D-12, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 8 1.037304 1 O py 4 -0.959670 1 O py -+ 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -2.1D-11, -7.5D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -6.2D-11, 1.1D-12, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350166 1 O s 2 0.816728 1 O s -- 9 -0.807033 1 O pz 5 0.529854 1 O pz -- 21 -0.502429 3 H s 16 -0.502429 2 H s -- 22 0.381525 3 H s 17 0.381525 2 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350166 1 O s 2 -0.816728 1 O s -+ 9 0.807033 1 O pz 5 -0.529854 1 O pz -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 5.1D-11, -1.6D-23, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 2.1D-11, 4.7D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -1.7D-12, -1.9D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.527323 1 O s 2 -1.425462 1 O s - 9 -0.990461 1 O pz 17 -0.770199 2 H s - 22 -0.770199 3 H s 10 -0.625764 1 O dxx - 5 0.351436 1 O pz 15 -0.333460 1 O dzz -- 21 -0.326676 3 H s 16 -0.326676 2 H s -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= 5.3D-13, -1.6D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= -6.1D-13, 3.3D-14, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 11 -1.177966 1 O dxy 24 0.350698 3 H py -- 19 -0.350698 2 H py -+ 11 1.177966 1 O dxy 19 0.350698 2 H py -+ 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -6.1D-12, -9.3D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -7.0D-14, -2.3D-14, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -0.901910 1 O s 15 0.788597 1 O dzz -- 9 0.519667 1 O pz 2 0.323896 1 O s -- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz -- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy -- 21 0.237555 3 H s 16 0.237555 2 H s -+ 6 0.901910 1 O s 15 -0.788597 1 O dzz -+ 9 -0.519667 1 O pz 2 -0.323896 1 O s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1 -- MO Center= -2.3D-13, -4.5D-17, 1.2D-01, r^2= 1.5D-02 -+ MO Center= -7.5D-14, 2.6D-16, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 1 -0.992881 1 O s -+ 1 0.992881 1 O s - - Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1 -- MO Center= -5.3D-11, -8.4D-13, -8.7D-02, r^2= 5.0D-01 -+ MO Center= -1.5D-11, 3.0D-13, -8.7D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.467607 1 O s 6 0.422148 1 O s -- 1 -0.210485 1 O s 21 0.151985 3 H s -- 16 0.151985 2 H s -+ 1 -0.210485 1 O s 16 0.151985 2 H s -+ 21 0.151985 3 H s - - Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1 -- MO Center= 5.0D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01 -+ MO Center= 1.4D-11, -3.6D-24, -1.1D-01, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 3 -0.513996 1 O px 7 -0.247229 1 O px -- 16 -0.244124 2 H s 21 0.244124 3 H s -- 17 -0.157241 2 H s 22 0.157241 3 H s -+ 3 0.513996 1 O px 7 0.247229 1 O px -+ 16 0.244124 2 H s 21 -0.244124 3 H s -+ 17 0.157241 2 H s 22 -0.157241 3 H s - - Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1 -- MO Center= 8.2D-12, -2.8D-13, 1.9D-01, r^2= 7.0D-01 -+ MO Center= -7.3D-18, -1.2D-30, 1.9D-01, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.552653 1 O pz 6 0.416361 1 O s - 9 0.364042 1 O pz 2 0.174171 1 O s - - Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2 -- MO Center= -4.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01 -+ MO Center= -9.6D-14, -3.3D-13, 9.4D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.643967 1 O py 8 0.494567 1 O py - - Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1 -- MO Center= 3.0D-11, 9.2D-14, -6.2D-01, r^2= 2.4D+00 -+ MO Center= -5.1D-17, 1.1D-13, -6.2D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.261195 1 O s 17 -0.969306 2 H s -@@ -2766,14 +2777,14 @@ - 5 -0.275960 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1 -- MO Center= -5.6D-11, 2.6D-23, -5.7D-01, r^2= 2.5D+00 -+ MO Center= 2.3D-12, -2.3D-14, -5.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 22 1.286510 3 H s 17 -1.286510 2 H s -- 7 0.758485 1 O px 3 0.410623 1 O px -+ 17 1.286510 2 H s 22 -1.286510 3 H s -+ 7 -0.758485 1 O px 3 -0.410623 1 O px - - Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1 -- MO Center= 4.1D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00 -+ MO Center= 4.2D-13, -6.9D-25, -2.6D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.795376 2 H s 22 0.795376 3 H s -@@ -2782,66 +2793,66 @@ - 7 -0.166493 1 O px - - Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1 -- MO Center= -3.7D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00 -+ MO Center= -2.6D-12, -2.2D-14, -1.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 5 -0.647807 1 O pz 22 0.601436 3 H s -- 17 0.601436 2 H s 21 -0.566894 3 H s -- 16 -0.566894 2 H s 9 0.558049 1 O pz -- 10 -0.262150 1 O dxx 6 -0.238812 1 O s -- 23 0.164396 3 H px 18 -0.164396 2 H px -+ 5 0.647807 1 O pz 17 -0.601436 2 H s -+ 22 -0.601436 3 H s 16 0.566894 2 H s -+ 21 0.566894 3 H s 9 -0.558049 1 O pz -+ 10 0.262150 1 O dxx 6 0.238812 1 O s -+ 18 0.164396 2 H px 23 -0.164396 3 H px - - Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2 -- MO Center= -2.1D-13, 7.4D-12, 1.1D-01, r^2= 1.1D+00 -+ MO Center= -6.5D-14, -6.1D-13, 1.1D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.037304 1 O py 4 0.959670 1 O py - - Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1 -- MO Center= -1.7D-11, -7.0D-12, 2.6D-01, r^2= 1.5D+00 -+ MO Center= -6.3D-11, 8.3D-13, 2.6D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -1.350166 1 O s 2 0.816728 1 O s -- 9 -0.807033 1 O pz 5 0.529854 1 O pz -- 21 -0.502429 3 H s 16 -0.502429 2 H s -- 22 0.381525 3 H s 17 0.381525 2 H s -- 13 0.323630 1 O dyy 15 0.272322 1 O dzz -+ 6 1.350166 1 O s 2 -0.816728 1 O s -+ 9 0.807033 1 O pz 5 -0.529854 1 O pz -+ 16 0.502429 2 H s 21 0.502429 3 H s -+ 17 -0.381525 2 H s 22 -0.381525 3 H s -+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1 -- MO Center= -1.4D-11, 1.1D-13, 1.2D-01, r^2= 1.6D+00 -+ MO Center= 6.6D-11, 2.5D-24, 1.2D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 7 -1.795569 1 O px 22 -0.963662 3 H s -- 17 0.963662 2 H s 3 0.864461 1 O px -- 12 0.157552 1 O dxz 16 0.152363 2 H s -- 21 -0.152363 3 H s -+ 7 1.795569 1 O px 17 -0.963662 2 H s -+ 22 0.963662 3 H s 3 -0.864461 1 O px -+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s -+ 21 0.152363 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1 -- MO Center= 1.9D-11, 2.5D-13, -3.7D-01, r^2= 1.4D+00 -+ MO Center= -4.7D-13, -2.6D-13, -3.7D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- -- 6 -3.527323 1 O s 2 1.425462 1 O s -- 9 0.990461 1 O pz 17 0.770199 2 H s -- 22 0.770199 3 H s 10 0.625764 1 O dxx -- 5 -0.351436 1 O pz 15 0.333460 1 O dzz -- 21 0.326676 3 H s 16 0.326676 2 H s -+ 6 3.527323 1 O s 2 -1.425462 1 O s -+ 9 -0.990461 1 O pz 17 -0.770199 2 H s -+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx -+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz -+ 16 -0.326676 2 H s 21 -0.326676 3 H s - - Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2 -- MO Center= 5.9D-13, -1.3D-13, -1.3D-01, r^2= 7.7D-01 -+ MO Center= 6.5D-14, 8.1D-14, -1.3D-01, r^2= 7.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.177966 1 O dxy 19 0.350698 2 H py - 24 -0.350698 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1 -- MO Center= -1.4D-12, 5.2D-14, 2.5D-02, r^2= 8.4D-01 -+ MO Center= -6.3D-13, 8.5D-15, 2.5D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.901910 1 O s 15 -0.788597 1 O dzz - 9 -0.519667 1 O pz 2 -0.323896 1 O s -- 10 0.255739 1 O dxx 25 0.248206 3 H pz -- 20 0.248206 2 H pz 13 0.245549 1 O dyy -- 21 -0.237555 3 H s 16 -0.237555 2 H s -+ 10 0.255739 1 O dxx 20 0.248206 2 H pz -+ 25 0.248206 3 H pz 13 0.245549 1 O dyy -+ 16 -0.237555 2 H s 21 -0.237555 3 H s - - - alpha - beta orbital overlaps -@@ -2883,21 +2894,21 @@ - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- -- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 -+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - -- 1 1 0 0 0.000000 0.000000 0.000000 0.000000 -+ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000 - - 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075 -- 2 1 1 0 0.000000 0.000000 0.000000 0.000000 -- 2 1 0 1 0.000000 0.000000 0.000000 0.000000 -+ 2 1 1 0 0.000000 -0.000000 0.000000 0.000000 -+ 2 1 0 1 0.000000 0.000000 -0.000000 0.000000 - 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000 -- 2 0 1 1 0.000000 0.000000 0.000000 0.000000 -+ 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 - 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839 - - -- Parallel integral file used 1 records with 0 large values -+ Parallel integral file used 3 records with 0 large values - - NWChem TDDFT Module - ------------------- -@@ -2938,7 +2949,7 @@ - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 9 -- Max subspacesize : 200 -+ Max subspacesize : 5800 - Max iterations : 100 - Target root : 1 - Target symmetry : none -@@ -2948,26 +2959,26 @@ - - Memory Information - ------------------ -- Available GA space size is 32766750 doubles -- Available MA space size is 32766274 doubles -+ Available GA space size is 78641950 doubles -+ Available MA space size is 26212596 doubles - Length of a trial vector is 100 100 - Estimated peak GA usage is 189000 doubles - Estimated peak MA usage is 1307600 doubles -- Estimated peak DRA usage is 160000 doubles -+ Estimated peak DRA usage is 4640000 doubles - -- 9 smallest eigenvalue differences -+ 9 smallest eigenvalue differences (eV) - -------------------------------------------------------- -- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) -+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) - -------------------------------------------------------- -- 1 2 5 6 b2 0.06535 -0.29196 9.72 -- 2 1 5 6 b2 0.06535 -0.29196 9.72 -- 3 2 4 6 a1 0.06535 -0.37102 11.87 -- 4 1 4 6 a1 0.06535 -0.37102 11.87 -- 5 2 5 7 a2 0.15123 -0.29196 12.06 -- 6 1 5 7 a2 0.15123 -0.29196 12.06 -- 7 2 4 7 b1 0.15123 -0.37102 14.21 -- 8 1 4 7 b1 0.15123 -0.37102 14.21 -- 9 2 3 6 b1 0.06535 -0.51498 15.79 -+ 1 1 5 6 b2 -0.292 0.065 9.723 -+ 2 2 5 6 b2 -0.292 0.065 9.723 -+ 3 1 4 6 a1 -0.371 0.065 11.874 -+ 4 2 4 6 a1 -0.371 0.065 11.874 -+ 5 1 5 7 a2 -0.292 0.151 12.060 -+ 6 2 5 7 a2 -0.292 0.151 12.060 -+ 7 1 4 7 b1 -0.371 0.151 14.211 -+ 8 2 4 7 b1 -0.371 0.151 14.211 -+ 9 2 3 6 b1 -0.515 0.065 15.792 - -------------------------------------------------------- - - Entering Davidson iterations -@@ -2975,172 +2986,142 @@ - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- -- 1 9 0 0.29E+00 0.10+100 3.9 -- 2 27 0 0.74E-01 0.30E-01 8.9 -- 3 45 0 0.11E-01 0.29E-02 9.0 -- 4 63 2 0.17E-02 0.44E-04 9.0 -- 5 77 6 0.22E-03 0.75E-06 7.2 -- 6 82 9 0.79E-04 0.53E-08 3.0 -+ 1 9 0 0.29E+00 0.10+100 3.5 -+ 2 27 0 0.74E-01 0.30E-01 6.8 -+ 3 45 0 0.11E-01 0.29E-02 7.6 -+ 4 63 2 0.17E-02 0.44E-04 8.7 -+ 5 77 6 0.22E-03 0.75E-06 7.1 -+ 6 82 9 0.79E-04 0.53E-08 3.4 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - -- Ground state a1 -76.419737927 a.u. -- <S2> = 0.0000 -+ Ground state a1 -76.419737926671 a.u. -+ <S2> = -0.0000 - -- ------------------------------------------------------- -- Root 1 b2 0.265905121 a.u. ( 7.2356496 eV) -+ ---------------------------------------------------------------------------- -+ Root 1 b2 0.265905121 a.u. 7.2356 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X -- ------------------------------------------------------- -- Root 2 b2 0.294221001 a.u. ( 8.0061642 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X -+ ---------------------------------------------------------------------------- -+ Root 2 b2 0.294221001 a.u. 8.0062 eV - <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y -0.26890 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.01418 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.26890 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000 -+ Dipole Oscillator Strength 0.01418 - -- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X -- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -- ------------------------------------------------------- -- Root 3 a1 0.342027717 a.u. ( 9.3070517 eV) -+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X -+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X -+ ---------------------------------------------------------------------------- -+ Root 3 a1 0.342027717 a.u. 9.3071 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.05593 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X -- ------------------------------------------------------- -- Root 4 a2 0.348121082 a.u. ( 9.4728607 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X -+ ---------------------------------------------------------------------------- -+ Root 4 a2 0.348121082 a.u. 9.4729 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X -- ------------------------------------------------------- -- Root 5 a2 0.369097182 a.u. ( 10.0436496 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.34740 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X -+ ---------------------------------------------------------------------------- -+ Root 5 a2 0.369097182 a.u. 10.0436 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000 -+ Transition Moments XX -0.00000 XY -0.24936 XZ -0.00000 -+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X -- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X -- ------------------------------------------------------- -- Root 6 a1 0.387064421 a.u. ( 10.5325633 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z -0.60463 -- Transition Moments XX 0.62351 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000 -- Transition Moments ZZZ -3.60522 -- Dipole Oscillator Strength 0.09433 -+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X -+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70666 X -+ ---------------------------------------------------------------------------- -+ Root 6 a1 0.387064421 a.u. 10.5326 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.60463 -+ Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.09429 YZ -0.00000 ZZ -0.45941 -+ Dipole Oscillator Strength 0.09433 - -- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X -- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X -- Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X -- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X -- ------------------------------------------------------- -- Root 7 b1 0.415497570 a.u. ( 11.3062690 eV) -+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X -+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X -+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X -+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70174 X -+ ---------------------------------------------------------------------------- -+ Root 7 b1 0.415497570 a.u. 11.3063 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.67963 X -- ------------------------------------------------------- -- Root 8 b1 0.466992133 a.u. ( 12.7075079 eV) -- <S2> = 0.0000 -- ------------------------------------------------------- -- Transition Moments X -0.47326 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527 -- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.06973 -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X -+ ---------------------------------------------------------------------------- -+ Root 8 b1 0.466992133 a.u. 12.7075 eV -+ <S2> = -0.0000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000 -+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527 -+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 -+ Dipole Oscillator Strength 0.06973 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.13669 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X -- ------------------------------------------------------- -- Root 9 b1 0.480288082 a.u. ( 13.0693093 eV) -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X -+ ---------------------------------------------------------------------------- -+ Root 9 b1 0.480288083 a.u. 13.0693 eV - <S2> = 2.0000 -- ------------------------------------------------------- -- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 -- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 -+ ---------------------------------------------------------------------------- -+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000 -+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 -- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000 -- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000 -- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000 -- Transition Moments ZZZ 0.00000 -- Dipole Oscillator Strength 0.00000 -+ Dipole Oscillator Strength 0.00000 - -- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X -- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X -- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.18911 X -+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X -+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X -+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X -+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X - - Target root = 1 - Target symmetry = none -- Ground state energy = -76.419737926844 -- Excitation energy = 0.265905120853 -- Excited state energy = -76.153832805991 -+ Ground state energy = -76.419737926671 -+ Excitation energy = 0.265905120881 -+ Excited state energy = -76.153832805789 - - -- Task times cpu: 41.8s wall: 42.3s -+ Task times cpu: 37.6s wall: 37.8s -+ -+ -+ NWChem Input Module -+ ------------------- -+ -+ - Summary of allocated global arrays - ----------------------------------- - No active global arrays -@@ -3151,11 +3132,12 @@ - ------------------------------ - - create destroy get put acc scatter gather read&inc --calls: 9.95e+04 9.95e+04 1.31e+06 5.62e+05 7.23e+05 2264 0 0 --number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 --bytes total: 1.18e+09 3.11e+08 8.59e+08 1.13e+07 0.00e+00 0.00e+00 --bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 --Max memory consumed for GA by this process: 2848800 bytes -+calls: 5905 5905 6.68e+05 4.70e+05 2.75e+05 2264 0 1618 -+number of processes/call 1.21e+00 1.59e+00 1.49e+00 0.00e+00 0.00e+00 -+bytes total: 4.91e+08 1.20e+08 3.12e+08 1.80e+03 0.00e+00 1.29e+04 -+bytes remote: 1.37e+07 3.31e+07 7.18e+07 0.00e+00 0.00e+00 0.00e+00 -+Max memory consumed for GA by this process: 10689000 bytes -+ - MA_summarize_allocated_blocks: starting scan ... - MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks - MA usage statistics: -@@ -3164,20 +3146,13 @@ - heap stack - ---- ----- - current number of blocks 0 0 -- maximum number of blocks 24 49 -+ maximum number of blocks 24 51 - current total bytes 0 0 -- maximum total bytes 3323184 22511240 -- maximum total K-bytes 3324 22512 -- maximum total M-bytes 4 23 -+ maximum total bytes 1947536 22511464 -+ maximum total K-bytes 1948 22512 -+ maximum total M-bytes 2 23 - - -- NWChem Input Module -- ------------------- -- -- -- -- -- - CITATION - -------- - Please cite the following reference when publishing -@@ -3191,20 +3166,25 @@ - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - -- AUTHORS & CONTRIBUTORS -- ---------------------- -- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, -- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, -- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, -- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, -- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, -- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, -- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, -- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, -- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, -- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, -- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, -- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, -- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. -+ AUTHORS -+ ------- -+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, -+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, -+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, -+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, -+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, -+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, -+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, -+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, -+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, -+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, -+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, -+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, -+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, -+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, -+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, -+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, -+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, -+ A. T. Wong, Z. Zhang. - -- Total times cpu: 128.2s wall: 129.0s -+ Total times cpu: 98.5s wall: 99.0s diff --git a/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch b/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch deleted file mode 100755 index d32442df27..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch +++ /dev/null @@ -1,14 +0,0 @@ -Index: src/config/makefile.h -=================================================================== ---- src/config/makefile.h (revision 27828) -+++ src/config/makefile.h (revision 27829) -@@ -99,7 +99,8 @@ - ifdef OLD_GA - LIBPATH = -L$(SRCDIR)/tools/lib/$(TARGET) - else -- LIBPATH = -L$(SRCDIR)/tools/install/lib -+ TOOLSLIB = $(shell grep libdir\ = $(NWCHEM_TOP)/src/tools/build/Makefile |grep -v pkgl|cut -b 25-) -+ LIBPATH = -L$(SRCDIR)/tools/install/$(TOOLSLIB) - endif - - # diff --git a/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch b/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch deleted file mode 100755 index f0710af45f..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch +++ /dev/null @@ -1,551 +0,0 @@ -Index: src/NWints/texas/assemblx.f -=================================================================== ---- src/NWints/texas/assemblx.f (revision 28366) -+++ src/NWints/texas/assemblx.f (working copy) -@@ -133,7 +133,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -258,7 +260,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension aax(nbls1),bbx(nbls1),ccx(nbls1) -@@ -346,7 +350,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension aax(nbls1),bbx(nbls1),ccx(nbls1) -@@ -428,7 +434,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -626,7 +634,9 @@ - character*11 scftype - character*8 where - common /runtype/ scftype,where -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ -@@ -913,7 +923,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - C - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -972,7 +984,9 @@ - implicit real*8 (a-h,o-z) - logical firstc - c -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -1045,7 +1059,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -1131,7 +1147,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -1217,7 +1235,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - C - dimension indx(*) - dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6) -@@ -1385,7 +1405,9 @@ - character*11 scftype - character*8 where - common /runtype/ scftype,where -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ -@@ -1659,7 +1681,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension bfij1(nbls,lt3,lt4) -@@ -1707,7 +1731,9 @@ - * bfij3,lt3,lt4, factij, indx, ij3b,kl3b) - implicit real*8 (a-h,o-z) - logical firstc -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension bfij3(nbls,lt3,lt4) -@@ -1762,7 +1788,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension bf2l1(nbls,lt3,lt4) -@@ -1829,7 +1857,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension bf3l(nbls,lt5,lt6) -@@ -1895,7 +1925,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6) - cccc dimension facti(*), factkl(*) -@@ -2018,7 +2050,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension aax(nbls1),bbx(nbls1),ccx(nbls1) -@@ -2110,7 +2144,9 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension aax(nbls1),bbx(nbls1),ccx(nbls1) -@@ -2196,7 +2232,9 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -Index: src/NWints/texas/derivat.f -=================================================================== ---- src/NWints/texas/derivat.f (revision 28366) -+++ src/NWints/texas/derivat.f (working copy) -@@ -16,7 +16,9 @@ - c - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter (lpar1=34) -+ common /logic4/ nfu(lpar1) - common /big/ bl(1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase -@@ -289,9 +291,15 @@ - * nqij,nqkl, deriv, xab,xcd, xyab,xycd) - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - dimension buf2(nbls,lnijr,lnklr,ngcd) - dimension deriv(6,nbls,lnij,lnkl,ngcd) -@@ -374,7 +382,9 @@ - c - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ -@@ -705,10 +715,15 @@ - c second-der. That's why dimension for buf2(ndim,*,*,*,*) has ndim=4 - c for first- and ndim=10 for second-derivatives. - c -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - cccc dimension buf2(4,nbls,lnijr,lnklr,ngcd) OR buf2(10,etc.) - c2002 dimension buf2(ndim,nbls,lnijr,lnklr,ngcd) -@@ -862,7 +877,9 @@ - c - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter(lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ -@@ -1131,10 +1148,15 @@ - * nqij,nqkl,der2,xab) - implicit real*8 (a-h,o-z) - c -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1386,10 +1408,15 @@ - * nqij,nqkl, - * nder_aa,der2) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - dimension buf2(nbls,lnijr,lnklr,ngcd,10) - dimension der2(45,nbls,lnij,lnkl,ngcd) -@@ -1462,10 +1489,15 @@ - * nqij,nqkl, - * nder_cc,der2) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1533,10 +1565,15 @@ - * nqij,nqkl, - * nder_bb,der2,xab) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1592,10 +1629,15 @@ - * nqij,nqkl, - * nder_ab,der2,xab) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1668,10 +1710,15 @@ - * nqij,nqkl, - * nder_ac,der2) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -@@ -1742,10 +1789,15 @@ - * nqij,nqkl, - * nder_bc,der2,xab) - implicit real*8 (a-h,o-z) -- common /logic4/ nfu(1) -- common /logic9/ nia(3,1) -- common /logic10/ nmxyz(3,1) -- common /logic11/ npxyz(3,1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd) - dimension buf2(nbls,lnijr,lnklr,ngcd,10) -Index: src/NWints/texas/gencon.f -=================================================================== ---- src/NWints/texas/gencon.f (revision 28366) -+++ src/NWints/texas/gencon.f (working copy) -@@ -388,7 +388,15 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax, - * nqi,nqj,nqk,nql,nsij,nskl, - * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension buf2(nbls,lt1,lt2,ngcd) -@@ -466,7 +474,15 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - c -- common /logic4/ nfu(1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) -@@ -579,7 +595,15 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax, - * nqi,nqj,nqk,nql,nsij,nskl, - * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg -- common /logic4/ nfu(1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - dimension indx(*) - dimension xt1(nbls1,lt1,lt2) - dimension gcoef(nbls,ngcd) -Index: src/NWints/texas/shells.f -=================================================================== ---- src/NWints/texas/shells.f (revision 28366) -+++ src/NWints/texas/shells.f (working copy) -@@ -5,7 +5,12 @@ - common /contr/ ngci,ngcj,ngck,ngcl,lci,lcj,lck,lcl,lcij,lckl - common /lengt/ ilen,jlen,klen,llen, ilen1,jlen1,klen1,llen1 - common /gcont/ ngci1,ngcj1,ngck1,ngcl1,ngcd -- common /logic2/ len(1) -+ integer lpar1,lpar4,lpar5 -+ parameter(lpar1=34,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) - dimension inx(12,*) - c - c This subroutine sets up TYPE and LENGTH of shells and -@@ -93,10 +98,12 @@ - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg - C -- common /logic1/ ndege(1) -- common /logic2/ len(1) -- common /logic3/ lensm(1) -- common /logic4/ nfu(1) -+ integer lpar1,lpar4,lpar5 -+ parameter(lpar1=34,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) - c - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase -@@ -237,7 +244,15 @@ - * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX, - * NQI,NQJ,NQK,NQL,NSIJ,NSKL, - * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg -- common /logic3/ lensm(1) -+ integer lpar1,lpar2,lpar3,lpar4,lpar5 -+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33) -+ common /logic1/ ndege(lpar4) -+ common /logic2/ len(lpar4) -+ common /logic3/ lensm(lpar5) -+ common /logic4/ nfu(lpar1) -+ common /logic9/ nia(3,lpar2) -+ common /logic10/ nmxyz(3,lpar2) -+ common /logic11/ npxyz(3,lpar3) - c - C************************************************************ - c -Index: src/NWints/texas/zeroint.f -=================================================================== ---- src/NWints/texas/zeroint.f (revision 28366) -+++ src/NWints/texas/zeroint.f (working copy) -@@ -12,7 +12,9 @@ - character*11 scftype - character*8 where - common /runtype/ scftype,where -- common /logic4/ nfu(1) -+ integer lpar1 -+ parameter (lpar1=34) -+ common /logic4/ nfu(lpar1) - COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4) - common /lcases/ lcase - common/obarai/ diff --git a/var/spack/repos/builtin/packages/nwchem/xccvs98.patch b/var/spack/repos/builtin/packages/nwchem/xccvs98.patch deleted file mode 100755 index 2a62664978..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/xccvs98.patch +++ /dev/null @@ -1,54 +0,0 @@ -Index: src/nwdft/xc/xc_cvs98.F -=================================================================== ---- src/nwdft/xc/xc_cvs98.F (revision 27970) -+++ src/nwdft/xc/xc_cvs98.F (revision 27971) -@@ -160,12 +160,10 @@ - GAA = ( delrho(n,1,1)*delrho(n,1,1) + - & delrho(n,2,1)*delrho(n,2,1) + - & delrho(n,3,1)*delrho(n,3,1))/4.0d0 -- if(sqrt(gaa).lt.dtol) goto 20 - c In the bc95css subroutine, we use 2*TA as the tau, so we do not divide - c the tau by 2 here - - TA = tau(n,1) -- if(ta.lt.dtol) goto 20 - - Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA, - & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy) -@@ -213,7 +211,6 @@ - c In the bc95css subroutine, we use 2*TA as the tau - c - TA = tau(n,1)*2.0d0 -- if(ta.lt.dtol) goto 25 - - Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA, - & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy) -@@ -235,7 +232,6 @@ - c - 25 continue - PB = rho(n,3) -- if(PB.le.DTol) go to 30 - GBB = delrho(n,1,2)*delrho(n,1,2) + - & delrho(n,2,2)*delrho(n,2,2) + - & delrho(n,3,2)*delrho(n,3,2) -@@ -242,7 +238,6 @@ - - TB = tau(n,2)*2.0d0 - -- if(tb.lt.dtol) goto 30 - Call vs98ss(tol_rho,PB,GBB,TB,FB,FPB,FGB,FTB,EUB,ZB, - & ChiB,EUPB,ChiBP,ChiBG,ZBP,ZBT,ijzy) - Ec = Ec + FB*qwght(n) -@@ -378,10 +373,9 @@ - else - call errquit("vs98ss: illegal value of ijzy",ijzy,UERR) - endif --couch --c DTol =1.0d-7 -+ - dtol=tol_rho -- If(PX.le.DTol) then -+ If(PX.le.DTol.or.gx.le.dtol.or.tx.le.dtol) then - EUEG = Zero - Chi = Zero - EUEGP = Zero diff --git a/var/spack/repos/builtin/packages/nwchem/zgesdv.patch b/var/spack/repos/builtin/packages/nwchem/zgesdv.patch deleted file mode 100755 index 4e3b76c197..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/zgesdv.patch +++ /dev/null @@ -1,55 +0,0 @@ -Index: src/64to32blas/xgesvd.F -=================================================================== ---- src/64to32blas/xgesvd.F (revision 0) -+++ src/64to32blas/xgesvd.F (revision 28050) -@@ -0,0 +1,25 @@ -+ SUBROUTINE XGESVD( JOBU, JOBVT, M, N, A, LDA, S, U, LDU, -+ $ VT, LDVT, WORK, LWORK, RWORK, INFO ) -+* $Id: ygesvd.F 19697 2010-10-29 16:57:34Z d3y133 $ -+ implicit none -+#include "y64.fh" -+ CHARACTER JOBU, JOBVT -+ INTEGER INFO, LDA, LDU, LDVT, LWORK, M, N -+ DOUBLE PRECISION A( LDA, * ), S( * ), U( LDU, * ), -+ $ VT( LDVT, * ), WORK( * ), RWORK(*) -+c -+ INTGR4 INFO4, LDA4, LDU4, LDVT4, LWORK4, M4, N4 -+c -+ lda4=lda -+ ldu4=ldu -+ ldvt4=ldvt -+ m4=m -+ n4=n -+ lwork4=lwork -+c -+ call ZGESVD( JOBU, JOBVT, M4, N4, A, LDA4, S, U, LDU4, -+ $ VT, LDVT4, WORK, LWORK4, RWORK, INFO4 ) -+ info=info4 -+ -+ RETURN -+ END -Index: src/64to32blas/GNUmakefile -=================================================================== ---- src/64to32blas/GNUmakefile (revision 28049) -+++ src/64to32blas/GNUmakefile (revision 28050) -@@ -10,7 +10,7 @@ - ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o \ - ifily.o\ - xscal.o xaxpy.o xgemm.o xheev.o xcopy.o xdotc.o \ -- ixamax.o -+ ixamax.o xgesvd.o - - ifeq ($(BLAS_SIZE),8) - LIB_DEFINES += -DUSE_INTEGER8 -Index: src/config/data.64_to_32 -=================================================================== ---- src/config/data.64_to_32 (revision 28049) -+++ src/config/data.64_to_32 (revision 28050) -@@ -50,6 +50,7 @@ - zdotc xdotc - zdscal xsscal - zgemm xgemm -+zgesvd xgesvd - zgemv xgemv - zgerc xgerc - zhemm xhemm |