diff options
22 files changed, 8526 insertions, 10 deletions
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/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)) |