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-rw-r--r--lib/spack/spack/modules.py57
-rw-r--r--var/spack/repos/builtin/packages/cmake/package.py1
-rw-r--r--var/spack/repos/builtin/packages/fftw/package.py25
-rw-r--r--var/spack/repos/builtin/packages/gcc/package.py7
-rw-r--r--var/spack/repos/builtin/packages/git/package.py7
-rw-r--r--var/spack/repos/builtin/packages/gromacs/package.py3
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/Config_libs66.patch46
-rw-r--r--var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch40
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch21
-rw-r--r--var/spack/repos/builtin/packages/nwchem/Util_getppn.patch15
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch21
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch26
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch172
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch45
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/driver_smalleig.patch13
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/ga_argv.patch24
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/ga_defs.patch25
-rw-r--r--var/spack/repos/builtin/packages/nwchem/package.py157
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/raman_displ.patch311
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/sym_abelian.patch18
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch6858
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/tools_lib64.patch14
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/txs_gcc6.patch551
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/xccvs98.patch54
-rwxr-xr-xvar/spack/repos/builtin/packages/nwchem/zgesdv.patch55
-rw-r--r--var/spack/repos/builtin/packages/py-cclib/package.py42
-rw-r--r--var/spack/repos/builtin/packages/raja/package.py7
27 files changed, 8588 insertions, 27 deletions
diff --git a/lib/spack/spack/modules.py b/lib/spack/spack/modules.py
index debc6752b4..70c3c35d8c 100644
--- a/lib/spack/spack/modules.py
+++ b/lib/spack/spack/modules.py
@@ -530,13 +530,6 @@ class Dotkit(EnvModule):
class TclModule(EnvModule):
name = 'tcl'
path = join_path(spack.share_path, "modules")
- environment_modifications_formats = {
- PrependPath: 'prepend-path --delim "{separator}" {name} \"{value}\"\n',
- AppendPath: 'append-path --delim "{separator}" {name} \"{value}\"\n',
- RemovePath: 'remove-path --delim "{separator}" {name} \"{value}\"\n',
- SetEnv: 'setenv {name} \"{value}\"\n',
- UnsetEnv: 'unsetenv {name}\n'
- }
autoload_format = ('if ![ is-loaded {module_file} ] {{\n'
' puts stderr "Autoloading {module_file}"\n'
@@ -556,11 +549,13 @@ class TclModule(EnvModule):
def header(self):
timestamp = datetime.datetime.now()
# TCL Modulefile header
- header = '#%Module1.0\n'
- header += '## Module file created by spack (https://github.com/LLNL/spack) on %s\n' % timestamp
- header += '##\n'
- header += '## %s\n' % self.spec.short_spec
- header += '##\n'
+ header = """\
+#%%Module1.0
+## Module file created by spack (https://github.com/LLNL/spack) on %s
+##
+## %s
+##
+""" % (timestamp, self.spec.short_spec)
# TODO : category ?
# Short description
@@ -575,6 +570,44 @@ class TclModule(EnvModule):
header += '}\n\n'
return header
+ def process_environment_command(self, env):
+ environment_modifications_formats_colon = {
+ PrependPath: 'prepend-path {name} \"{value}\"\n',
+ AppendPath: 'append-path {name} \"{value}\"\n',
+ RemovePath: 'remove-path {name} \"{value}\"\n',
+ SetEnv: 'setenv {name} \"{value}\"\n',
+ UnsetEnv: 'unsetenv {name}\n'
+ }
+ environment_modifications_formats_general = {
+ PrependPath:
+ 'prepend-path --delim "{separator}" {name} \"{value}\"\n',
+ AppendPath:
+ 'append-path --delim "{separator}" {name} \"{value}\"\n',
+ RemovePath:
+ 'remove-path --delim "{separator}" {name} \"{value}\"\n',
+ SetEnv: 'setenv {name} \"{value}\"\n',
+ UnsetEnv: 'unsetenv {name}\n'
+ }
+ for command in env:
+ # Token expansion from configuration file
+ name = command.args.get('name', '').format(**self.upper_tokens)
+ value = str(command.args.get('value', '')).format(**self.tokens)
+ command.update_args(name=name, value=value)
+ # Format the line int the module file
+ try:
+ if command.args.get('separator', ':') == ':':
+ yield environment_modifications_formats_colon[type(
+ command)].format(**command.args)
+ else:
+ yield environment_modifications_formats_general[type(
+ command)].format(**command.args)
+ except KeyError:
+ message = ('Cannot handle command of type {command}: '
+ 'skipping request')
+ details = '{context} at {filename}:{lineno}'
+ tty.warn(message.format(command=type(command)))
+ tty.warn(details.format(**command.args))
+
def module_specific_content(self, configuration):
naming_tokens = self.tokens
# Conflict
diff --git a/var/spack/repos/builtin/packages/cmake/package.py b/var/spack/repos/builtin/packages/cmake/package.py
index 90a7c20d19..6b46d8a9ae 100644
--- a/var/spack/repos/builtin/packages/cmake/package.py
+++ b/var/spack/repos/builtin/packages/cmake/package.py
@@ -31,6 +31,7 @@ class Cmake(Package):
homepage = 'https://www.cmake.org'
url = 'https://cmake.org/files/v3.4/cmake-3.4.3.tar.gz'
+ version('3.6.1', 'd6dd661380adacdb12f41b926ec99545')
version('3.6.0', 'aa40fbecf49d99c083415c2411d12db9')
version('3.5.2', '701386a1b5ec95f8d1075ecf96383e02')
version('3.5.1', 'ca051f4a66375c89d1a524e726da0296')
diff --git a/var/spack/repos/builtin/packages/fftw/package.py b/var/spack/repos/builtin/packages/fftw/package.py
index 570cd1bbdd..3069e39226 100644
--- a/var/spack/repos/builtin/packages/fftw/package.py
+++ b/var/spack/repos/builtin/packages/fftw/package.py
@@ -22,8 +22,6 @@
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
-
-
from spack import *
@@ -33,12 +31,12 @@ class Fftw(Package):
size, and of both real and complex data (as well as of even/odd
data, i.e. the discrete cosine/sine transforms or DCT/DST). We
believe that FFTW, which is free software, should become the FFT
- library of choice for most applications.
+ library of choice for most applications."""
- """
homepage = "http://www.fftw.org"
url = "http://www.fftw.org/fftw-3.3.4.tar.gz"
+ version('3.3.5', '6cc08a3b9c7ee06fdd5b9eb02e06f569')
version('3.3.4', '2edab8c06b24feeb3b82bbb3ebf3e7b3')
variant(
@@ -60,10 +58,13 @@ class Fftw(Package):
# targets are supported
def install(self, spec, prefix):
- options = ['--prefix=%s' % prefix,
- '--enable-shared',
- '--enable-threads']
- # Add support for OpenMP
+ options = [
+ '--prefix={0}'.format(prefix),
+ '--enable-shared',
+ '--enable-threads'
+ ]
+
+ # Add support for OpenMP
if '+openmp' in spec:
# Note: Apple's Clang does not support OpenMP.
if spec.satisfies('%clang'):
@@ -78,17 +79,25 @@ class Fftw(Package):
configure(*options)
make()
+ if self.run_tests:
+ make("check")
make("install")
if '+float' in spec:
configure('--enable-float', *options)
make()
+ if self.run_tests:
+ make("check")
make("install")
if '+long_double' in spec:
configure('--enable-long-double', *options)
make()
+ if self.run_tests:
+ make("check")
make("install")
if '+quad' in spec:
configure('--enable-quad-precision', *options)
make()
+ if self.run_tests:
+ make("check")
make("install")
diff --git a/var/spack/repos/builtin/packages/gcc/package.py b/var/spack/repos/builtin/packages/gcc/package.py
index 72a5cb22f8..915a0a1881 100644
--- a/var/spack/repos/builtin/packages/gcc/package.py
+++ b/var/spack/repos/builtin/packages/gcc/package.py
@@ -10,14 +10,17 @@ class Gcc(Package):
Objective-C, Fortran, and Java."""
homepage = "https://gcc.gnu.org"
- url = "http://open-source-box.org/gcc/gcc-4.9.2/gcc-4.9.2.tar.bz2"
- list_url = 'http://open-source-box.org/gcc/'
+ url = "http://ftp.gnu.org/gnu/gcc/gcc-4.9.2/gcc-4.9.2.tar.bz2"
+ list_url = 'http://ftp.gnu.org/gnu/gcc/'
list_depth = 2
+ version('6.2.0', '9768625159663b300ae4de2f4745fcc4')
version('6.1.0', '8fb6cb98b8459f5863328380fbf06bd1')
version('5.4.0', '4c626ac2a83ef30dfb9260e6f59c2b30')
version('5.3.0', 'c9616fd448f980259c31de613e575719')
version('5.2.0', 'a51bcfeb3da7dd4c623e27207ed43467')
+ version('5.1.0', 'd5525b1127d07d215960e6051c5da35e')
+ version('4.9.4', '87c24a4090c1577ba817ec6882602491')
version('4.9.3', '6f831b4d251872736e8e9cc09746f327')
version('4.9.2', '4df8ee253b7f3863ad0b86359cd39c43')
version('4.9.1', 'fddf71348546af523353bd43d34919c1')
diff --git a/var/spack/repos/builtin/packages/git/package.py b/var/spack/repos/builtin/packages/git/package.py
index 3cc879088d..ed058e0a68 100644
--- a/var/spack/repos/builtin/packages/git/package.py
+++ b/var/spack/repos/builtin/packages/git/package.py
@@ -32,6 +32,13 @@ class Git(Package):
homepage = "http://git-scm.com"
url = "https://github.com/git/git/tarball/v2.7.1"
+ version('2.9.3', 'b0edfc0f3cb046aec7ed68a4b7282a75')
+ version('2.9.2', '3ff8a9b30fd5c99a02e6d6585ab543fc')
+ version('2.9.1', 'a5d806743a992300b45f734d1667ddd2')
+ version('2.9.0', 'bf33a13c2adc05bc9d654c415332bc65')
+ version('2.8.4', '86afb10254c3803894c9863fb5896bb6')
+ version('2.8.3', '0e19f31f96f9364fd247b8dc737dacfd')
+ version('2.8.2', '3d55550880af98f6e35c7f1d7c5aecfe')
version('2.8.1', '1308448d95afa41a4135903f22262fc8')
version('2.8.0', 'eca687e46e9750121638f258cff8317b')
version('2.7.3', 'fa1c008b56618c355a32ba4a678305f6')
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py
index d39c9738ef..8611dc2026 100644
--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@@ -22,7 +22,6 @@
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
-
from spack import *
@@ -57,7 +56,7 @@ class Gromacs(Package):
depends_on('plumed+mpi', when='+plumed+mpi')
depends_on('plumed~mpi', when='+plumed~mpi')
depends_on('fftw')
- depends_on('cmake', type='build')
+ depends_on('cmake@2.8.8:', type='build')
# TODO : add GPU support
diff --git a/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch b/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch
new file mode 100755
index 0000000000..eda3c42ca9
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch
@@ -0,0 +1,46 @@
+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 += $(COMM_LIBS)
+ endif
diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch
new file mode 100644
index 0000000000..6d903923b5
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch
@@ -0,0 +1,40 @@
+Index: src/config/makefile.h
+===================================================================
+--- src/config/makefile.h (revision 28470)
++++ src/config/makefile.h (revision 28471)
+@@ -910,6 +910,7 @@
+ GNUMINOR=$(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
new file mode 100755
index 0000000000..20964015a7
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch
@@ -0,0 +1,21 @@
+--- 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
new file mode 100644
index 0000000000..5bc7607050
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch
@@ -0,0 +1,15 @@
+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
new file mode 100755
index 0000000000..44005c0af3
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch
@@ -0,0 +1,21 @@
+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
new file mode 100755
index 0000000000..81061a983a
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch
@@ -0,0 +1,26 @@
+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
new file mode 100755
index 0000000000..2f56e268ab
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch
@@ -0,0 +1,172 @@
+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
new file mode 100755
index 0000000000..39db87ea7d
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch
@@ -0,0 +1,45 @@
+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
new file mode 100755
index 0000000000..24c777d78d
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch
@@ -0,0 +1,13 @@
+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
new file mode 100755
index 0000000000..ba13484f7e
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/ga_argv.patch
@@ -0,0 +1,24 @@
+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
new file mode 100755
index 0000000000..f7fc469665
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/ga_defs.patch
@@ -0,0 +1,25 @@
+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
new file mode 100644
index 0000000000..0dcd249f74
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/package.py
@@ -0,0 +1,157 @@
+##############################################################################
+# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/llnl/spack
+# Please also see the LICENSE file for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+from spack import *
+import sys
+
+
+class Nwchem(Package):
+ """High-performance computational chemistry software"""
+
+ homepage = "http://www.nwchem-sw.org"
+ url = "http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz"
+
+ version('6.6', 'c581001c004ea5e5dfacb783385825e3',
+ url='http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz')
+
+ depends_on('blas')
+ depends_on('lapack')
+ depends_on('mpi')
+ depends_on('scalapack')
+
+ 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)
+
+ def install(self, spec, prefix):
+ # see http://www.nwchem-sw.org/index.php/Compiling_NWChem
+ args = []
+ args.extend([
+ 'NWCHEM_TOP=%s' % self.stage.source_path,
+ 'USE_MPI=y',
+ 'MPI_LOC=%s' % spec['mpi'].prefix,
+ 'USE_PYTHONCONFIG=y',
+ 'PYTHONVERSION=%s' % spec['python'].version.up_to(2),
+ 'PYTHONHOME=%s' % spec['python'].prefix,
+ 'BLASOPT=%s %s' % (
+ to_link_flags(spec['lapack'].lapack_shared_lib),
+ to_link_flags(spec['blas'].blas_shared_lib)),
+ 'BLAS_LIB=%s' % to_link_flags(spec['blas'].blas_shared_lib),
+ 'LAPACK_LIB=%s' % to_link_flags(spec['lapack'].lapack_shared_lib),
+ 'USE_SCALAPACK=y',
+ 'SCALAPACK=%s' % spec['scalapack'].fc_link,
+ 'NWCHEM_MODULES=all python',
+ 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max
+ ])
+
+ # TODO: query if blas/lapack/scalapack uses 64bit Ints
+ # A flag to distinguish between 32bit and 64bit integers in linear
+ # algebra (Blas, Lapack, Scalapack)
+ use32bitLinAlg = True
+
+ if use32bitLinAlg:
+ args.extend([
+ 'USE_64TO32=y',
+ 'BLAS_SIZE=4',
+ 'LAPACK_SIZE=4',
+ 'SCALAPACK_SIZE=4'
+ ])
+ else:
+ args.extend([
+ 'BLAS_SIZE=8',
+ 'LAPACK_SIZE=8'
+ 'SCALAPACK_SIZE=8'
+ ])
+
+ if sys.platform == 'darwin':
+ target = 'MACX64'
+ args.extend([
+ 'CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS'
+ ])
+ else:
+ target = 'LINUX64'
+
+ args.extend(['NWCHEM_TARGET=%s' % target])
+
+ with working_dir('src'):
+ make('nwchem_config', *args)
+ if use32bitLinAlg:
+ make('64_to_32', *args)
+ make(*args)
+
+ # need to install by hand. Follow Ubuntu:
+ # http://packages.ubuntu.com/trusty/all/nwchem-data/filelist
+ # http://packages.ubuntu.com/trusty/amd64/nwchem/filelist
+ share_path = join_path(prefix, 'share', 'nwchem')
+ mkdirp(prefix.bin)
+
+ install_tree('data', share_path)
+ install_tree(join_path('basis', 'libraries'),
+ join_path(share_path, 'libraries'))
+ install_tree(join_path('nwpw', 'libraryps'),
+ join_path(share_path, 'libraryps'))
+
+ b_path = join_path(self.stage.source_path, 'bin',
+ target, 'nwchem')
+ chmod = which('chmod')
+ chmod('+x', b_path)
+ install(b_path, prefix.bin)
+
+ # Finally, make user's life easier by creating a .nwchemrc file
+ # to point to the required data files.
+ nwchemrc = """\
+ nwchem_basis_library {data}/libraries/
+ nwchem_nwpw_library {data}/libraryps/
+ ffield amber
+ amber_1 {data}/amber_s/
+ amber_2 {data}/amber_q/
+ amber_3 {data}/amber_x/
+ amber_4 {data}/amber_u/
+ spce {data}/solvents/spce.rst
+ charmm_s {data}/charmm_s/
+ charmm_x {data}/charmm_x/
+""".format(data=share_path)
+ with open(".nwchemrc", 'w') as f:
+ f.write(nwchemrc)
+ install(".nwchemrc", share_path)
diff --git a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch
new file mode 100755
index 0000000000..7ff9b65ea5
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch
@@ -0,0 +1,311 @@
+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
new file mode 100755
index 0000000000..8db21440db
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch
@@ -0,0 +1,18 @@
+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
new file mode 100755
index 0000000000..26a85820db
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch
@@ -0,0 +1,6858 @@
+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
new file mode 100755
index 0000000000..d32442df27
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch
@@ -0,0 +1,14 @@
+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
new file mode 100755
index 0000000000..f0710af45f
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch
@@ -0,0 +1,551 @@
+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
new file mode 100755
index 0000000000..2a62664978
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/xccvs98.patch
@@ -0,0 +1,54 @@
+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
new file mode 100755
index 0000000000..4e3b76c197
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/zgesdv.patch
@@ -0,0 +1,55 @@
+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
diff --git a/var/spack/repos/builtin/packages/py-cclib/package.py b/var/spack/repos/builtin/packages/py-cclib/package.py
new file mode 100644
index 0000000000..33b1d25c7e
--- /dev/null
+++ b/var/spack/repos/builtin/packages/py-cclib/package.py
@@ -0,0 +1,42 @@
+##############################################################################
+# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/llnl/spack
+# Please also see the LICENSE file for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+from spack import *
+
+
+class PyCclib(Package):
+ """Open source library for parsing and interpreting the results of
+ computational chemistry packages"""
+
+ homepage = "https://cclib.github.io/"
+ url = "https://github.com/cclib/cclib/releases/download/v1.5/cclib-1.5.tar.gz"
+
+ version('1.5', 'c06940101c4796bce82036b13fecb73c')
+
+ extends('python')
+
+ depends_on('py-numpy@1.5:', type=nolink)
+
+ def install(self, spec, prefix):
+ setup_py('install', '--prefix={0}'.format(prefix))
diff --git a/var/spack/repos/builtin/packages/raja/package.py b/var/spack/repos/builtin/packages/raja/package.py
index e9db4b4fc8..dccf9a581c 100644
--- a/var/spack/repos/builtin/packages/raja/package.py
+++ b/var/spack/repos/builtin/packages/raja/package.py
@@ -32,6 +32,7 @@ class Raja(Package):
version('git', git='https://github.com/LLNL/RAJA.git', branch="master")
def install(self, spec, prefix):
- cmake('.', *std_cmake_args)
- make()
- make('install')
+ with working_dir('build', create=True):
+ cmake('..', *std_cmake_args)
+ make()
+ make('install')