Merge pull request #1575 from davydden/pkg/nwchem

nwchem: add new package

20 files changed, 8508 insertions, 0 deletions

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))