From 3e97da35f5d4948fae7387320f0172004079bfc5 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@users.sourceforge.net>
Date: Mon, 12 Oct 2009 17:37:07 +0200
Subject: [PATCH] First working version.

---
 bin/eplf_input.py                        |   26 -
 bin/to_ezfio.py                          |  180 +++
 eplf.config                              |   40 +
 src/Makefile                             |    2 +-
 src/ao.irp.f                             |   93 +-
 src/ao_oneD_point.irp.f                  |   66 +-
 src/debug_eplf.irp.f                     |    8 +-
 src/det.irp.f                            |   33 +
 src/electrons.irp.f                      |   51 +-
 src/eplf.irp.f                           |    2 +-
 src/eplf_function.irp.f                  |  150 +--
 src/eplf_grid.irp.f                      |   43 +-
 src/ezfio_interface.irp.f                |  122 +++
 src/file.irp.f                           |   35 +-
 src/mo.irp.f                             |  126 +--
 src/mpi.irp.f                            |    2 -
 src/nuclei.irp.f                         |   42 +-
 test/QCIO_File/ao/num_orb_sym.gz         |  Bin 63 -> 0 bytes
 test/QCIO_File/ao/transformation.gz      |  Bin 201 -> 0 bytes
 test/QCIO_File/basis/atom.gz             |  Bin 68 -> 0 bytes
 test/QCIO_File/basis/coefficient.gz      |  Bin 308 -> 0 bytes
 test/QCIO_File/basis/exponent.gz         |  Bin 232 -> 0 bytes
 test/QCIO_File/basis/is_cartesian        |    1 -
 test/QCIO_File/basis/num_contr           |    1 -
 test/QCIO_File/basis/num_prim.gz         |  Bin 78 -> 0 bytes
 test/QCIO_File/basis/power.gz            |  Bin 92 -> 0 bytes
 test/QCIO_File/geometry/atomic_number.gz |  Bin 69 -> 0 bytes
 test/QCIO_File/geometry/charge.gz        |  Bin 70 -> 0 bytes
 test/QCIO_File/geometry/coord.gz         |  Bin 125 -> 0 bytes
 test/QCIO_File/geometry/label.gz         |  Bin 59 -> 0 bytes
 test/QCIO_File/geometry/nuc_energy       |    1 -
 test/QCIO_File/geometry/num_atom         |    1 -
 test/QCIO_File/mo/classif.gz             |  Bin 59 -> 0 bytes
 test/QCIO_File/mo/eigenvalue.gz          |  Bin 209 -> 0 bytes
 test/QCIO_File/mo/label.gz               |  Bin 62 -> 0 bytes
 test/QCIO_File/mo/matrix.gz              |  Bin 2136 -> 0 bytes
 test/QCIO_File/mo/num_orb_sym.gz         |  Bin 66 -> 0 bytes
 test/QCIO_File/mo/symmetry.gz            |  Bin 71 -> 0 bytes
 test/QCIO_File/symmetry/num_sym          |    1 -
 test/QCIO_File/system/energy             |    1 -
 test/QCIO_File/system/num_alpha          |    1 -
 test/QCIO_File/system/num_beta           |    1 -
 test/QCIO_File/system/title              |    1 -
 test/QCIO_File/wf/determinant.gz         |  Bin 64 -> 0 bytes
 test/c2h.out                             | 1264 ++++++++++++++++++++++
 45 files changed, 1926 insertions(+), 368 deletions(-)
 delete mode 100755 bin/eplf_input.py
 create mode 100755 bin/to_ezfio.py
 create mode 100644 eplf.config
 create mode 100644 src/det.irp.f
 create mode 100644 src/ezfio_interface.irp.f
 delete mode 100644 test/QCIO_File/ao/num_orb_sym.gz
 delete mode 100644 test/QCIO_File/ao/transformation.gz
 delete mode 100644 test/QCIO_File/basis/atom.gz
 delete mode 100644 test/QCIO_File/basis/coefficient.gz
 delete mode 100644 test/QCIO_File/basis/exponent.gz
 delete mode 100644 test/QCIO_File/basis/is_cartesian
 delete mode 100644 test/QCIO_File/basis/num_contr
 delete mode 100644 test/QCIO_File/basis/num_prim.gz
 delete mode 100644 test/QCIO_File/basis/power.gz
 delete mode 100644 test/QCIO_File/geometry/atomic_number.gz
 delete mode 100644 test/QCIO_File/geometry/charge.gz
 delete mode 100644 test/QCIO_File/geometry/coord.gz
 delete mode 100644 test/QCIO_File/geometry/label.gz
 delete mode 100644 test/QCIO_File/geometry/nuc_energy
 delete mode 100644 test/QCIO_File/geometry/num_atom
 delete mode 100644 test/QCIO_File/mo/classif.gz
 delete mode 100644 test/QCIO_File/mo/eigenvalue.gz
 delete mode 100644 test/QCIO_File/mo/label.gz
 delete mode 100644 test/QCIO_File/mo/matrix.gz
 delete mode 100644 test/QCIO_File/mo/num_orb_sym.gz
 delete mode 100644 test/QCIO_File/mo/symmetry.gz
 delete mode 100644 test/QCIO_File/symmetry/num_sym
 delete mode 100644 test/QCIO_File/system/energy
 delete mode 100644 test/QCIO_File/system/num_alpha
 delete mode 100644 test/QCIO_File/system/num_beta
 delete mode 100644 test/QCIO_File/system/title
 delete mode 100644 test/QCIO_File/wf/determinant.gz
 create mode 100644 test/c2h.out

diff --git a/bin/eplf_input.py b/bin/eplf_input.py
deleted file mode 100755
index f509785..0000000
--- a/bin/eplf_input.py
+++ /dev/null
@@ -1,26 +0,0 @@
-#!/usr/bin/env python
-
-import sys,os,time
-from resultsFile import *
-
-# Check command line
-
-if len(sys.argv) != 2:
-   print "usage: "+sys.argv[0]+" file.out"
-   sys.exit(2)
-
-firstArg = sys.argv[1]
-
-file = open("eplf_grid.data","w")
-print >>file, "&eplf_grid"
-print >>file, " Npoints=80,80,80"
-print >>file, "/"
-file.close()
-
-file = getFile(firstArg)
-print firstArg, 'recognized as', str(file).split('.')[-1].split()[0]
-
-
-from qcio import qcio
-write_qcioFile(file,"QCIO_File")
-
diff --git a/bin/to_ezfio.py b/bin/to_ezfio.py
new file mode 100755
index 0000000..d30edf6
--- /dev/null
+++ b/bin/to_ezfio.py
@@ -0,0 +1,180 @@
+#!/usr/bin/env python
+
+import sys,os,time
+
+wd = os.path.dirname(__file__)
+sys.path += [ wd+"../EZFIO/Python" ]
+sys.path += [ "/home/scemama/resultsFile" ]
+
+from resultsFile import *
+
+# Check command line
+
+if len(sys.argv) == 2:
+   State=0
+elif len(sys.argv) == 3:
+   State=int(sys.argv[2])
+else:
+   print "usage: "+sys.argv[0]+" file.out"
+   sys.exit(2)
+
+firstArg = sys.argv[1]
+
+file = getFile(firstArg)
+print firstArg, 'recognized as', str(file).split('.')[-1].split()[0]
+
+from ezfio import ezfio
+
+def write_ezfioFile(res,filename):
+  ezfio.set_file(filename)
+
+# Electrons
+  ezfio.set_electrons_elec_alpha_num(res.num_alpha)
+  ezfio.set_electrons_elec_beta_num(res.num_beta)
+
+# Nuclei
+  ezfio.set_nuclei_nucl_num(len(res.geometry))
+  charge = []
+  coord = []
+  coord_x = []
+  coord_y = []
+  coord_z = []
+  for a in res.geometry:
+    charge.append(a.charge)
+    if res.units == 'BOHR':
+      coord_x.append(a.coord[0])
+      coord_y.append(a.coord[1])
+      coord_z.append(a.coord[2])
+    else:
+      coord_x.append(a.coord[0]/a0)
+      coord_y.append(a.coord[1]/a0)
+      coord_z.append(a.coord[2]/a0)
+  ezfio.set_nuclei_nucl_charge(charge)
+  ezfio.set_nuclei_nucl_coord(coord_x+coord_y+coord_z)
+
+# AO Basis
+  import string
+  is_cartesian = True
+  at = []
+  num_prim = []
+  magnetic_number = []
+  angular_number = []
+  power_x = []
+  power_y = []
+  power_z = []
+  coefficient = []
+  exponent = []
+  for b in res.basis:
+    if '+' in b.sym or '-' in b.sym:
+      is_cartesian = False
+  names = ["s","p","d","f","g","h","i","j"]
+  for b in res.basis:
+    c = b.center
+    for i,atom in enumerate(res.geometry):
+      if atom.coord == c:
+         at.append(i+1)
+    num_prim.append(len(b.prim))
+    if is_cartesian:
+      s = b.sym
+      power_x.append( string.count(s,"x") ) 
+      power_y.append( string.count(s,"y") )
+      power_z.append( string.count(s,"z") )
+    else:
+      magnetic_number.append(names.index(b.sym[0]))
+      angular_number.append(int(b.sym[1:]))
+    coefficient.append(  b.coef )
+    exponent.append( [ p.expo for p in b.prim ] )
+  if not is_cartesian:
+     print 'Only cartesian basis functions work...'
+     sys.exit(0)
+  ezfio.set_ao_basis_ao_num(len(res.basis))
+  ezfio.set_ao_basis_ao_nucl(at)
+  ezfio.set_ao_basis_ao_prim_num(num_prim)
+  ezfio.set_ao_basis_ao_power(power_x+power_y+power_z)
+  prim_num_max = ezfio.get_ao_basis_ao_prim_num_max()
+  len_res_basis = len(res.basis)
+  for i in range(len(res.basis)):
+    coefficient[i] += [ 0. for j in range(len(coefficient[i]),prim_num_max) ]
+    exponent[i]    += [ 0. for j in range(len(exponent[i]),prim_num_max) ]
+  coefficient = reduce(lambda x, y: x+y, coefficient, [])
+  exponent = reduce(lambda x, y: x+y, exponent, [])
+  coef = []
+  expo = []
+  for i in range(prim_num_max):
+   for j in range(i,len(coefficient),prim_num_max):
+    coef.append ( coefficient[j] )
+    expo.append ( exponent[j] )
+  ezfio.set_ao_basis_ao_coef(coef)
+  ezfio.set_ao_basis_ao_expo(expo)
+
+# MOs
+  NumOrbSym = [ s[1] for s in res.symmetries ]
+  mo_tot_num = sum(NumOrbSym)
+  ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
+  if res.occ_num is not None:
+    ezfio.set_mo_basis_mo_occ(res.occ_num)
+
+  MoTag = res.mo_types[-1]
+  mo = res.mo_sets[MoTag]
+  if len(mo) < mo_tot_num:
+    newmo = orbital()
+    newmo.eigenvalue = 0.
+    newmo.vector = [0. for i in range(mo_tot_num)]
+    while len(mo) < mo_tot_num:
+      mo.append(newmo)
+  Energies  = [ m.eigenvalue for m in mo ]
+  ezfio.set_mo_basis_mo_energy(Energies)
+
+  if res.occ_num is not None:
+    OccNum    = res.occ_num[MoTag]
+    while len(OccNum) < mo_tot_num:
+      OccNum.append(0.)
+    ezfio.set_mo_basis_mo_occ(OccNum)
+
+  cls       = [ "v" for i in mo ]
+  for i in res.closed_mos:
+    cls[i] = 'c'
+  for i in res.active_mos:
+    cls[i] = 'a'
+  ezfio.set_mo_basis_mo_classif(cls)
+
+  MoMatrix = []
+  for m in mo:
+     for coef in m.vector:
+         MoMatrix.append(coef)
+  while len(MoMatrix) < len(mo[0].vector)**2:
+    MoMatrix.append(0.)
+  ezfio.set_mo_basis_mo_coef(MoMatrix)
+
+# Determinants
+  closed_mos = res.closed_mos
+  nactive = ezfio.get_mo_basis_mo_active_num()
+  dets_a = []
+  dets_b = []
+  for d in res.determinants:
+    dnew_a = []
+    dnew_b = []
+    for x in d['alpha']:
+      if x not in closed_mos:
+        dnew_a.append(x+1)
+    for x in d['beta']:
+      if x not in closed_mos:
+        dnew_b.append(x+1)
+    for x in range(nactive-len(dnew_b)):
+      dnew_b.append(0)
+    dets_a.append( dnew_a )
+    dets_b.append( dnew_b )
+
+  coef = reduce(lambda x, y: x+y,res.det_coefficients,[])
+
+  if len(dets_a[0]) > 0:
+   ezfio.set_determinants_det_num(len(dets_a))
+   ezfio.set_determinants_det_coef(coef)
+   ezfio.set_determinants_det_occ(dets_a+dets_b)
+  else:
+   ezfio.set_determinants_det_num(1)
+   ezfio.set_determinants_det_coef([1.])
+   ezfio.set_determinants_det_occ(dets_a+dets_b)
+
+
+write_ezfioFile(file,firstArg+".ezfio")
diff --git a/eplf.config b/eplf.config
new file mode 100644
index 0000000..1de93f5
--- /dev/null
+++ b/eplf.config
@@ -0,0 +1,40 @@
+electrons
+  elec_alpha_num      integer
+  elec_beta_num       integer
+  elec_num            integer           = electrons_elec_alpha_num + electrons_elec_beta_num
+
+nuclei
+  nucl_num            integer
+  nucl_charge         real        (nuclei_nucl_num)
+  nucl_coord          real        (nuclei_nucl_num,3)
+
+determinants
+  det_num                integer
+  det_occ                integer           (mo_basis_mo_active_num,determinants_det_num,2)
+  det_coef               real              (determinants_det_num)
+
+ao_basis
+  ao_num             integer
+  ao_prim_num        integer       (ao_basis_ao_num)
+  ao_nucl            integer       (ao_basis_ao_num)
+  ao_power           integer       (ao_basis_ao_num,3)
+  ao_prim_num_max    integer       = maxval(ao_basis_ao_prim_num)
+  ao_coef            real          (ao_basis_ao_num,ao_basis_ao_prim_num_max)
+  ao_expo            real          (ao_basis_ao_num,ao_basis_ao_prim_num_max)
+
+mo_basis
+  mo_tot_num         integer
+  mo_coef            real              (ao_basis_ao_num,mo_basis_mo_tot_num)
+  mo_classif         character         (mo_basis_mo_tot_num)
+  mo_closed_num      integer           =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c')
+  mo_active_num      integer           =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a')
+  mo_virtual_num     integer           =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v')
+  mo_energy          real              (mo_basis_mo_tot_num)
+  mo_occ             real              (mo_basis_mo_tot_num)
+
+grid
+ point_num           integer (3)
+ step_size           real (3)
+ origin              real (3)
+ opposite            real (3)
+
diff --git a/src/Makefile b/src/Makefile
index dfce639..75e4b3d 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -15,7 +15,7 @@ FCFLAGS= -O3
 
 SRC=
 OBJ=
-LIB=-lqcio
+LIB=../EZFIO/lib/libezfio.a
 
 include irpf90.make
 
diff --git a/src/ao.irp.f b/src/ao.irp.f
index 4846ba1..8bf774e 100644
--- a/src/ao.irp.f
+++ b/src/ao.irp.f
@@ -5,11 +5,11 @@ BEGIN_PROVIDER [ integer, ao_num ]
 ! Number of atomic orbitals
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_basis_num_contr(ao_num)
-!$OMP END CRITICAL (qcio_critical)
- assert (ao_num > 0)
+ ao_num = -1
+ call get_ao_basis_ao_num(ao_num)
+ if (ao_num <= 0) then
+   call abrt(irp_here,'Number of contracted gaussians should be > 0')
+ endif
 
 END_PROVIDER
 
@@ -20,10 +20,16 @@ BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num) ]
 ! Number of primitives per atomic orbital
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_basis_num_prim(ao_prim_num)
-!$OMP END CRITICAL (qcio_critical)
+ ao_prim_num = -1
+ call get_ao_basis_ao_prim_num(ao_prim_num)
+ integer :: i
+ character*(80) :: message
+ do i=1,ao_num
+  if (ao_prim_num(i) <= 0) then
+   write(message,'(A,I6,A)') 'Number of primitives of contraction ',i,' should be > 0'
+   call abrt(irp_here,message)
+  endif
+ enddo
 
 END_PROVIDER
 
@@ -34,10 +40,19 @@ BEGIN_PROVIDER [ integer, ao_nucl, (ao_num) ]
 ! Nucleus on which the atomic orbital is centered
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_basis_atom(ao_nucl)
-!$OMP END CRITICAL (qcio_critical)
+ ao_nucl = -1
+ call get_ao_basis_ao_nucl(ao_nucl)
+
+ character*(80) :: message
+ character*(30) :: range
+ write(range,'(A,I5,A)') '(1,',nucl_num,')'
+ integer :: i
+ do i=1,ao_num
+  if ( (ao_nucl(i) <= 0) .or. (ao_nucl(i) > nucl_num) ) then
+   write(message,'(A,I6,A)') 'Contraction ',i,' should be centered on a nucleus in the range'//trim(range)
+   call abrt(irp_here,message)
+  endif
+ enddo
 
 END_PROVIDER
 
@@ -47,17 +62,17 @@ BEGIN_PROVIDER [ integer, ao_power, (ao_num,3) ]
  BEGIN_DOC
 ! x,y,z powers of the atomic orbital
  END_DOC
- integer :: buffer(3,ao_num)
+ ao_power = 0
+ call get_ao_basis_ao_power(ao_power)
+
+ character*(80) :: message
  integer :: i,j
-
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_basis_power(buffer)
-!$OMP END CRITICAL (qcio_critical)
-
  do i=1,3
   do j=1,ao_num
-   ao_power(j,i) = buffer(i,j)
+   if (ao_power(j,i) < 0) then
+     write(message,'(A,I1,A,I6,A)') 'Power ',i,' of contraction ',j,' should be > 0'
+     call abrt(irp_here,message)
+   endif
   enddo
  enddo
 END_PROVIDER
@@ -103,38 +118,42 @@ BEGIN_PROVIDER [ integer, ao_prim_num_max ]
 
 END_PROVIDER
 
- BEGIN_PROVIDER [ real, ao_expo, (ao_prim_num_max,ao_num) ]
-&BEGIN_PROVIDER [ real, ao_coef, (ao_prim_num_max,ao_num) ]
+ BEGIN_PROVIDER [ real, ao_expo, (ao_num,ao_prim_num_max) ]
+&BEGIN_PROVIDER [ real, ao_coef, (ao_num,ao_prim_num_max) ]
  implicit none
  BEGIN_DOC
 ! Exponents and coefficients of the atomic orbitals
  END_DOC
 
- double precision :: buffer(ao_prim_num_max,ao_num)
- integer :: i,j
+ ao_expo = 0.
+ call get_ao_basis_ao_expo(ao_expo)
 
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_basis_exponent(buffer)
-!$OMP END CRITICAL (qcio_critical)
+ integer :: i,j
  do i=1,ao_num
   do j=1,ao_prim_num(i)
-   ao_expo(j,i) = buffer(j,i)
+   if (ao_expo(i,j) <= 0.) then
+     character*(80) :: message
+     write(message,'(A,I6,A,I6,A)') 'Exponent ',j,' of contracted gaussian ',i,' is < 0'
+     call abrt(irp_here,message)
+   endif
   enddo
  enddo
 
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_basis_coefficient(buffer)
-!$OMP END CRITICAL (qcio_critical)
+ ao_coef = 0.
+ call get_ao_basis_ao_coef(ao_coef)
 
+! Normalization of the AO coefficients
+! ------------------------------------
  double precision :: norm, norm2
  double precision :: goverlap
+ integer :: pow(3), l
  do i=1,ao_num
   do j=1,ao_prim_num(i)
-   norm = goverlap(ao_expo(j,i),ao_expo(j,i),ao_power(i,:))
-   norm = sqrt(norm)
-   ao_coef(j,i) = buffer(j,i)/norm
+   pow(1) = ao_power(i,1)
+   pow(2) = ao_power(i,2)
+   pow(3) = ao_power(i,3)
+   norm = goverlap(ao_expo(i,j),ao_expo(i,j),pow)
+   ao_coef(i,j) = ao_coef(i,j)/sqrt(norm)
   enddo
  enddo
 
diff --git a/src/ao_oneD_point.irp.f b/src/ao_oneD_point.irp.f
index 5897810..f171b90 100644
--- a/src/ao_oneD_point.irp.f
+++ b/src/ao_oneD_point.irp.f
@@ -1,4 +1,4 @@
-BEGIN_PROVIDER [ real, ao_oneD_prim_p, (ao_prim_num_max,ao_num) ]
+BEGIN_PROVIDER [ real, ao_oneD_prim_p, (ao_num,ao_prim_num_max) ]
  implicit none
  include 'types.F'
 
@@ -9,22 +9,24 @@ BEGIN_PROVIDER [ real, ao_oneD_prim_p, (ao_prim_num_max,ao_num) ]
  real:: r2, rtemp
 
 ! Compute alpha*r or alpha*r^2
-   do i=1,ao_num
-    r2 = point_nucl_dist_2(ao_nucl(i))
-    do k=1,ao_prim_num(i)
-      ao_oneD_prim_p(k,i) = r2
+   do k=1,ao_prim_num_max
+    do i=1,ao_num
+      ao_oneD_prim_p(i,k) = point_nucl_dist_2(ao_nucl(i))
     enddo
    enddo
 
    ! Compute exp(-alpha*r) or exp(-alpha*r^2)
-   do i=1,ao_num
-     do k=1,ao_prim_num(i)
-       ao_oneD_prim_p(k,i) = exp(-ao_oneD_prim_p(k,i)*ao_expo(k,i))
+   do k=1,ao_prim_num_max
+     do i=1,ao_num
+       ao_oneD_prim_p(i,k) = exp(-ao_oneD_prim_p(i,k)*ao_expo(i,k))
      enddo
-     ! Cut below 1.d-12
-     do k=1,ao_prim_num(i)
-       if ( abs(ao_oneD_prim_p(k,i)) < 1.e-12 ) then
-         ao_oneD_prim_p(k,i) = 0.
+   enddo
+
+   ! Cut below 1.d-12
+   do k=1,ao_prim_num_max
+     do i=1,ao_num
+       if ( abs(ao_oneD_prim_p(i,k)) < 1.e-12 ) then
+         ao_oneD_prim_p(i,k) = 0.
        endif
      enddo
    enddo
@@ -43,15 +45,17 @@ BEGIN_PROVIDER [ real, ao_oneD_p, (ao_num) ]
 
  do i=1,ao_num
    ao_oneD_p(i) = 0.
-   do k=1,ao_prim_num(i)
-     ao_oneD_p(i) = ao_oneD_p(i) + ao_coef(k,i)*ao_oneD_prim_p(k,i)
+ enddo
+ do k=1,ao_prim_num_max
+   do i=1,ao_num
+     ao_oneD_p(i) = ao_oneD_p(i) + ao_coef(i,k)*ao_oneD_prim_p(i,k)
    enddo
  enddo
 
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ real, ao_oneD_prim_grad_p, (ao_prim_num_max,ao_num,3) ]
+BEGIN_PROVIDER [ real, ao_oneD_prim_grad_p, (ao_num,ao_prim_num_max,3) ]
  implicit none
  include 'types.F'
 
@@ -61,10 +65,10 @@ BEGIN_PROVIDER [ real, ao_oneD_prim_grad_p, (ao_prim_num_max,ao_num,3) ]
  integer :: i, k, l
  real:: factor
  do l=1,3
-   do i=1,ao_num
-    factor = -2.*point_nucl_dist_vec(ao_nucl(i),l)
-    do k=1,ao_prim_num(i)
-     ao_oneD_prim_grad_p(k,i,l) = factor*ao_expo(k,i)*ao_oneD_prim_p(k,i)
+   do k=1,ao_prim_num_max
+    do i=1,ao_num
+     factor = -2.*point_nucl_dist_vec(ao_nucl(i),l)
+     ao_oneD_prim_grad_p(i,k,l) = factor*ao_expo(i,k)*ao_oneD_prim_p(i,k)
     enddo
    enddo
  enddo
@@ -82,15 +86,17 @@ BEGIN_PROVIDER [ real, ao_oneD_grad_p, (ao_num,3) ]
  do l=1,3
    do i=1,ao_num
      ao_oneD_grad_p(i,l) = 0.
-     do k=1,ao_prim_num(i)
-       ao_oneD_grad_p(i,l) = ao_oneD_grad_p(i,l) + ao_coef(k,i)*ao_oneD_prim_grad_p(k,i,l)
-     enddo
+   enddo
+   do k=1,ao_prim_num_max
+    do i=1,ao_num
+      ao_oneD_grad_p(i,l) = ao_oneD_grad_p(i,l) + ao_coef(i,k)*ao_oneD_prim_grad_p(i,k,l)
+    enddo
    enddo
  enddo
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ real, ao_oneD_prim_lapl_p, (ao_prim_num_max,ao_num) ]
+BEGIN_PROVIDER [ real, ao_oneD_prim_lapl_p, (ao_num,ao_prim_num_max) ]
  implicit none
  include 'types.F'
 
@@ -98,10 +104,10 @@ BEGIN_PROVIDER [ real, ao_oneD_prim_lapl_p, (ao_prim_num_max,ao_num) ]
 ! Laplacian of the one-dimensional component of the primitive AOs
  END_DOC
  integer :: i, k, l
- do i=1,ao_num
-   do k=1,ao_prim_num(i)
-    ao_oneD_prim_lapl_p(k,i) = ao_oneD_prim_p(k,i) * ao_expo(k,i) * &
-       ( 4.*ao_expo(k,i)*point_nucl_dist_2(ao_nucl(i)) - 6. )
+ do k=1,ao_prim_num_max
+   do i=1,ao_num
+    ao_oneD_prim_lapl_p(i,k) = ao_oneD_prim_p(i,k) * ao_expo(i,k) * &
+       ( 4.*ao_expo(i,k)*point_nucl_dist_2(ao_nucl(i)) - 6. )
    enddo
  enddo
 
@@ -119,8 +125,10 @@ BEGIN_PROVIDER [ real, ao_oneD_lapl_p, (ao_num) ]
 
  do i=1,ao_num
    ao_oneD_lapl_p(i) = 0.
-   do k=1,ao_prim_num(i)
-     ao_oneD_lapl_p(i) = ao_oneD_lapl_p(i) + ao_coef(k,i)*ao_oneD_prim_lapl_p(k,i)
+ enddo
+ do k=1,ao_prim_num_max
+   do i=1,ao_num
+     ao_oneD_lapl_p(i) = ao_oneD_lapl_p(i) + ao_coef(i,k)*ao_oneD_prim_lapl_p(i,k)
    enddo
  enddo
 
diff --git a/src/debug_eplf.irp.f b/src/debug_eplf.irp.f
index 4ecd631..1ab649b 100644
--- a/src/debug_eplf.irp.f
+++ b/src/debug_eplf.irp.f
@@ -4,10 +4,10 @@ program debug
  integer :: i,j
  integer :: k
  print *,  ''
- print *,  'Occupation numbers'
- do k=1,mo_num
-   print *, k, mo_occ(k)
- enddo
+!print *,  'Occupation numbers'
+!do k=1,mo_num
+!  print *, k, mo_occ(k)
+!enddo
  read(*,*) i,j
 
  print *,  ''
diff --git a/src/det.irp.f b/src/det.irp.f
new file mode 100644
index 0000000..49f658e
--- /dev/null
+++ b/src/det.irp.f
@@ -0,0 +1,33 @@
+BEGIN_PROVIDER [ integer, det_num ]
+  implicit none
+  include "types.F"
+  BEGIN_DOC
+! Number of determinants
+  END_DOC
+
+ det_num = 1
+ call get_determinants_det_num(det_num)
+ if (det_num < 1) then
+   call abrt(irp_here,'det_num should be > 0')
+ endif
+
+END_PROVIDER
+
+BEGIN_PROVIDER  [ integer, det, (elec_alpha_num-mo_closed_num,det_num,2) ]
+&BEGIN_PROVIDER [ real, det_coef, (det_num) ]
+  implicit none
+
+  BEGIN_DOC
+! det : Description of the active orbitals of the determinants
+! det_coef  : Determinant coefficients
+  END_DOC
+
+ det = 0
+ det_coef = 0.
+ call get_determinants_det_occ(det)
+ call get_determinants_det_coef(det_coef)
+
+END_PROVIDER
+
+
+
diff --git a/src/electrons.irp.f b/src/electrons.irp.f
index d6cda6d..675c2da 100644
--- a/src/electrons.irp.f
+++ b/src/electrons.irp.f
@@ -1,48 +1,41 @@
 BEGIN_PROVIDER  [ integer, elec_alpha_num ]
-
-  BEGIN_DOC
+ implicit none
+ BEGIN_DOC
 ! Number of alpha electrons  
-  END_DOC
-
-  implicit none
-  elec_alpha_num = -1
-!$OMP CRITICAL (qcio_critical)
-  PROVIDE qcio_filename
-  call qcio_get_system_num_alpha(elec_alpha_num)
-!$OMP END CRITICAL (qcio_critical)
-  ASSERT (elec_alpha_num > 0)
+ END_DOC
+ elec_alpha_num = -1
+ call get_electrons_elec_alpha_num(elec_alpha_num)
+ if (elec_alpha_num <= 0) then
+   call abrt(irp_here,'Number of alpha electrons should be > 0')
+ endif
 
 END_PROVIDER
 
 BEGIN_PROVIDER  [ integer, elec_beta_num ]
-
-  BEGIN_DOC
+ implicit none
+ BEGIN_DOC
 ! Number of beta electrons  
-  END_DOC
-
-  implicit none
-  elec_beta_num = -1
-!$OMP CRITICAL (qcio_critical)
-  PROVIDE qcio_filename
-  call qcio_get_system_num_beta(elec_beta_num)
-!$OMP END CRITICAL (qcio_critical)
-  ASSERT (elec_beta_num >= 0)
+ END_DOC
+ elec_beta_num = 0
+ call get_electrons_elec_beta_num(elec_beta_num)
+ if (elec_beta_num < 0) then
+  call abrt(irp_here,'Number of beta electrons should be >= 0')
+ endif
 
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, elec_num ]
-
-  BEGIN_DOC
+ implicit none
+ BEGIN_DOC
 ! Number of electrons
-  END_DOC
-  implicit none
+ END_DOC
 
-  elec_num = elec_alpha_num + elec_beta_num
-
-  ASSERT ( elec_num > 0 )
+ elec_num = elec_alpha_num + elec_beta_num
+ ASSERT ( elec_num > 0 )
 
 END_PROVIDER
 
+
 BEGIN_PROVIDER [ integer, elec_num_2, (2) ]
 
  BEGIN_DOC
diff --git a/src/eplf.irp.f b/src/eplf.irp.f
index 4647dbb..c764287 100644
--- a/src/eplf.irp.f
+++ b/src/eplf.irp.f
@@ -1,5 +1,5 @@
 program eplf
-
+ provide mpi_rank
  call write_grid_eplf()
  call finish()
 end
diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f
index 630361b..7242946 100644
--- a/src/eplf_function.irp.f
+++ b/src/eplf_function.irp.f
@@ -5,7 +5,7 @@ BEGIN_PROVIDER  [ real, eplf_gamma ]
  END_DOC
  real            :: eps
  eps = -real(dlog(tiny(1.d0)))
- eplf_gamma = density_p**(2./3.) * 100.*eps
+ eplf_gamma = density_p**(2./3.) * eps
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
@@ -34,7 +34,7 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
  PROVIDE mo_coef
  do i=1,mo_num
   do j=i,mo_num
-    mo_eplf_integral_matrix(j,i) = 0.
+    mo_eplf_integral_matrix(j,i) = 0.d0
   enddo
 
 
@@ -72,8 +72,8 @@ END_PROVIDER
  double precision :: thr
 
  thr = 1.d-12 / eplf_gamma
- eplf_up_up = 0.
- eplf_up_dn = 0.
+ eplf_up_up = 0.d0
+ eplf_up_dn = 0.d0
 
  PROVIDE mo_coef_transp
 
@@ -178,34 +178,34 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
  real :: gmma, center(3), c
 
  
-  ao_eplf_integral_numeric = 0.
+  ao_eplf_integral_numeric = 0.d0
   do q=1,ao_prim_num(j)
    do p=1,ao_prim_num(i)
-    c = ao_coef(p,i)*ao_coef(q,j)
+    c = ao_coef(i,p)*ao_coef(j,q)
     integral =                              &
     ao_eplf_integral_primitive_oneD_numeric(   &
-     ao_expo(p,i),                          &
+     ao_expo(i,p),                          &
      nucl_coord(ao_nucl(i),1),              &
      ao_power(i,1),                         &
-     ao_expo(q,j),                          &
+     ao_expo(j,q),                          &
      nucl_coord(ao_nucl(j),1),              &
      ao_power(j,1),                         &
      gmma,                                  &
      center(1))   *                         &
     ao_eplf_integral_primitive_oneD_numeric(   &
-     ao_expo(p,i),                          &
+     ao_expo(i,p),                          &
      nucl_coord(ao_nucl(i),2),              &
      ao_power(i,2),                         &
-     ao_expo(q,j),                          &
+     ao_expo(j,q),                          &
      nucl_coord(ao_nucl(j),2),              &
      ao_power(j,2),                         &
      gmma,                                  &
      center(2))   *                         &
     ao_eplf_integral_primitive_oneD_numeric(   &
-     ao_expo(p,i),                          &
+     ao_expo(i,p),                          &
      nucl_coord(ao_nucl(i),3),              &
      ao_power(i,3),                         &
-     ao_expo(q,j),                          &
+     ao_expo(j,q),                          &
      nucl_coord(ao_nucl(j),3),              &
      ao_power(j,3),                         &
      gmma,                                  &
@@ -216,60 +216,60 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
   
 end function
  
-double precision function ao_eplf_integral_primitive_oneD2(a,xa,i,b,xb,j,gmma,xr)
- implicit none
- include 'constants.F'
-
- real, intent(in)    :: a,b,gmma ! Exponents
- real, intent(in)    :: xa,xb,xr ! Centers
- integer, intent(in) :: i,j   ! Powers of xa and xb
- integer :: ii, jj, kk, ll
- real :: xp1,xp
- real :: p1,p
- double precision :: S(0:i+1,0:j+1)
- double precision :: inv_p, di(max(i,j)), dj(j), c, c1
-
- ASSERT (a>0.)
- ASSERT (b>0.)
- ASSERT (i>=0)
- ASSERT (j>=0)
-
- ! Gaussian product
- call gaussian_product(a,xa,b,xb,c1,p1,xp1)
- call gaussian_product(p1,xp1,gmma,xr,c,p,xp)
- inv_p = 1.d0/p
- S(0,0) = dsqrt(pi*inv_p)*c*c1
- 
- ! Obara-Saika recursion
-
- do ii=1,max(i,j)
-  di(ii) = 0.5d0*inv_p*dble(ii)
- enddo
-
- S(1,0) = (xp-xa) * S(0,0)
- if (i>1) then
-  do ii=1,i-1
-   S(ii+1,0) = (xp-xa) * S(ii,0) + di(ii)*S(ii-1,0)
-  enddo
- endif
-
- S(0,1) = (xp-xb) * S(0,0)
- if (j>1) then
-  do jj=1,j-1
-   S(0,jj+1) = (xp-xb) * S(0,jj) + di(jj)*S(0,jj-1)
-  enddo
- endif
-
- do jj=1,j
-  S(1,jj) = (xp-xa) * S(0,jj) + di(jj) * S(0,jj-1)
-  do ii=2,i
-   S(ii,jj) = (xp-xa) * S(ii-1,jj) + di(ii-1) * S(ii-2,jj) + di(jj) * S(ii-1,jj-1)
-  enddo
- enddo
-
- ao_eplf_integral_primitive_oneD2 = S(i,j)
-
-end function
+!double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
+! implicit none
+! include 'constants.F'
+!
+! real, intent(in)    :: a,b,gmma ! Exponents
+! real, intent(in)    :: xa,xb,xr ! Centers
+! integer, intent(in) :: i,j   ! Powers of xa and xb
+! integer :: ii, jj, kk, ll
+! real :: xp1,xp
+! real :: p1,p
+! double precision :: S(0:i+1,0:j+1)
+! double precision :: inv_p, di(max(i,j)), dj(j), c, c1
+!
+! ASSERT (a>0.)
+! ASSERT (b>0.)
+! ASSERT (i>=0)
+! ASSERT (j>=0)
+!
+! ! Gaussian product
+! call gaussian_product(a,xa,b,xb,c1,p1,xp1)
+! call gaussian_product(p1,xp1,gmma,xr,c,p,xp)
+! inv_p = 1.d0/p
+! S(0,0) = dsqrt(pi*inv_p)*c*c1
+! 
+! ! Obara-Saika recursion
+!
+! do ii=1,max(i,j)
+!  di(ii) = 0.5d0*inv_p*dble(ii)
+! enddo
+!
+! S(1,0) = (xp-xa) * S(0,0)
+! if (i>1) then
+!  do ii=1,i-1
+!   S(ii+1,0) = (xp-xa) * S(ii,0) + di(ii)*S(ii-1,0)
+!  enddo
+! endif
+!
+! S(0,1) = (xp-xb) * S(0,0)
+! if (j>1) then
+!  do jj=1,j-1
+!   S(0,jj+1) = (xp-xb) * S(0,jj) + di(jj)*S(0,jj-1)
+!  enddo
+! endif
+!
+! do jj=1,j
+!  S(1,jj) = (xp-xa) * S(0,jj) + di(jj) * S(0,jj-1)
+!  do ii=2,i
+!   S(ii,jj) = (xp-xa) * S(ii-1,jj) + di(ii-1) * S(ii-2,jj) + di(jj) * S(ii-1,jj-1)
+!  enddo
+! enddo
+!
+! ao_eplf_integral_primitive_oneD = S(i,j)
+!
+!end function
 
 double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
  implicit none
@@ -351,39 +351,39 @@ double precision function ao_eplf_integral(i,j,gmma,center)
   do p=1,ao_prim_num(i)
    integral =                              &
    ao_eplf_integral_primitive_oneD(        &
-    ao_expo(p,i),                          &
+    ao_expo(i,p),                          &
     nucl_coord(ao_nucl(i),1),              &
     ao_power(i,1),                         &
-    ao_expo(q,j),                          &
+    ao_expo(j,q),                          &
     nucl_coord(ao_nucl(j),1),              &
     ao_power(j,1),                         &
     gmma,                                  &
     center(1))   *                         &
    ao_eplf_integral_primitive_oneD(        &
-    ao_expo(p,i),                          &
+    ao_expo(i,p),                          &
     nucl_coord(ao_nucl(i),2),              &
     ao_power(i,2),                         &
-    ao_expo(q,j),                          &
+    ao_expo(j,q),                          &
     nucl_coord(ao_nucl(j),2),              &
     ao_power(j,2),                         &
     gmma,                                  &
     center(2))   *                         &
    ao_eplf_integral_primitive_oneD(        &
-    ao_expo(p,i),                          &
+    ao_expo(i,p),                          &
     nucl_coord(ao_nucl(i),3),              &
     ao_power(i,3),                         &
-    ao_expo(q,j),                          &
+    ao_expo(j,q),                          &
     nucl_coord(ao_nucl(j),3),              &
     ao_power(j,3),                         &
     gmma,                                  &
     center(3))
-   ao_eplf_integral = ao_eplf_integral + integral*ao_coef(p,i)*ao_coef(q,j)
+   ao_eplf_integral = ao_eplf_integral + integral*ao_coef(i,p)*ao_coef(j,q)
   enddo
  enddo
  
 end function
 
- double precision function mo_eplf_integral(i,j)
+double precision function mo_eplf_integral(i,j)
   implicit none
   integer :: i, j, k, l
   PROVIDE ao_eplf_integral_matrix
@@ -399,5 +399,5 @@ end function
      endif
    enddo
  
- end function
+end function
 
diff --git a/src/eplf_grid.irp.f b/src/eplf_grid.irp.f
index 27173fe..db17b3c 100644
--- a/src/eplf_grid.irp.f
+++ b/src/eplf_grid.irp.f
@@ -1,10 +1,3 @@
-BEGIN_PROVIDER [ character*(100), grid_data_filename ]
- BEGIN_DOC  
-! Name of the file containing the parameters of the grid
- END_DOC
- grid_data_filename = 'eplf_grid.data'
-END_PROVIDER
-
 BEGIN_PROVIDER [ character*(100), grid_cube_filename ]
  BEGIN_DOC  
 ! Name of the file containing the parameters of the grid
@@ -29,23 +22,16 @@ END_PROVIDER
  real :: origin(3)
  real :: opposite(3)
 
- namelist /eplf_grid/ Npoints, step_size, origin, opposite
-
  Npoints  (:)  = 80
  origin   (:)  = UNDEFINED
  opposite (:)  = UNDEFINED
  step_size(:)  = UNDEFINED
- 
- logical :: do_next
- inquire(file=grid_data_filename,exist=do_next)
- if (do_next) then
-   open(99,file=grid_data_filename,action='READ',status='OLD')
-   read(99,eplf_grid,end=90,err=80)
-   close(99)
- endif
- 
- 90 continue
 
+ call get_grid_point_num(Npoints)
+ call get_grid_origin(origin)
+ call get_grid_opposite(opposite)
+ call get_grid_step_size(step_size)
+ 
  if (origin(1) == UNDEFINED) then
    integer :: i,l
    do l=1,3
@@ -81,12 +67,6 @@ END_PROVIDER
  grid_eplf_y_num = Npoints(2)
  grid_eplf_z_num = Npoints(3)
 
- return
-
- 80 continue
- print *, 'Error in input file'
- stop 1
- 
 END_PROVIDER
 
 BEGIN_PROVIDER [ real, grid_eplf, (grid_eplf_x_num,grid_eplf_y_num,grid_eplf_z_num) ]
@@ -114,7 +94,7 @@ BEGIN_PROVIDER [ real, grid_eplf, (grid_eplf_x_num,grid_eplf_y_num,grid_eplf_z_n
  icount = mpi_size
  do iz=1,grid_eplf_z_num
   if (mpi_master) then
-    print *,  iz
+    print *,  int(100*dble(iz)/dble(grid_eplf_z_num)), '%'
   endif
   point(3) = grid_eplf_origin(3)+(iz-1)*grid_eplf_step(3)
   do iy=1,grid_eplf_y_num 
@@ -135,20 +115,19 @@ BEGIN_PROVIDER [ real, grid_eplf, (grid_eplf_x_num,grid_eplf_y_num,grid_eplf_z_n
 
  IRP_IF MPI
    integer :: dim, ierr
-   real   :: buffer(grid_eplf_x_num*grid_eplf_y_num*grid_eplf_z_num)
-   icount = 0
    do iz=1,grid_eplf_z_num 
+    real   :: buffer(grid_eplf_x_num*grid_eplf_y_num)
+    icount = 0
     do iy=1,grid_eplf_y_num 
      do ix=1,grid_eplf_x_num 
       buffer(icount+ix) = grid_eplf(ix,iy,iz)
      enddo
      icount = icount + grid_eplf_x_num
     enddo
-   enddo
-   dim = grid_eplf_x_num * grid_eplf_y_num * grid_eplf_z_num
-   call MPI_REDUCE(buffer,grid_eplf,dim,mpi_real, &
+    dim = grid_eplf_x_num * grid_eplf_y_num
+    call MPI_REDUCE(buffer,grid_eplf(1,1,iz),dim,mpi_real, &
        mpi_sum,0,MPI_COMM_WORLD,ierr)
-   call MPI_BARRIER(MPI_COMM_WORLD,ierr)
+   enddo
  IRP_ENDIF
 
 END_PROVIDER
diff --git a/src/ezfio_interface.irp.f b/src/ezfio_interface.irp.f
new file mode 100644
index 0000000..d0aa953
--- /dev/null
+++ b/src/ezfio_interface.irp.f
@@ -0,0 +1,122 @@
+BEGIN_SHELL [ /usr/bin/python ]
+
+data = [ \
+("nuclei_nucl_num"                 , "integer"       , ""                      ),
+("nuclei_nucl_charge"              , "real"          , "(nucl_num)"            ),
+("nuclei_nucl_coord"               , "real"          , "(nucl_num,3)"          ),
+("mo_basis_mo_coef"                , "real"          , "(ao_num,mo_tot_num)" ),
+("mo_basis_mo_occ"                 , "real"          , "(mo_tot_num)" ),
+("electrons_elec_alpha_num"        , "integer"       , ""                      ),
+("electrons_elec_beta_num"         , "integer"       , ""                      ),
+("ao_basis_ao_num"                 , "integer"       , ""                      ),
+("ao_basis_ao_prim_num"            , "integer"       , "(ao_num)"              ),
+("ao_basis_ao_nucl"                , "integer"       , "(ao_num)"              ),
+("ao_basis_ao_power"               , "integer"       , "(ao_num,3)"            ),
+("ao_basis_ao_expo"                , "real"          , "(ao_num,ao_prim_num_max)" ),
+("ao_basis_ao_coef"                , "real"          , "(ao_num,ao_prim_num_max)" ),
+("determinants_det_num"            , "integer"       , ""                      ),
+("determinants_det_coef"           , "real"          , "(det_num)"             ),
+("determinants_det_occ"            , "integer"       , "(elec_alpha_num-mo_closed_num,det_num,2)" ),
+("grid_point_num"                  , "integer"       , "(3)"                   ),
+("grid_step_size"                  , "real"          , "(3)"                   ),
+("grid_origin"                     , "real"          , "(3)"                   ),
+("grid_opposite"                   , "real"          , "(3)"                   ),
+]
+
+data_no_set = [\
+("mo_basis_mo_tot_num"              , "integer"       , ""                      ),
+("mo_basis_mo_active_num"           , "integer"       , ""                      ),
+("mo_basis_mo_closed_num"           , "integer"       , ""                      ),
+]
+
+def do_subst(t0,d):
+  t = t0
+  t = t.replace("$X",d[0])
+  t = t.replace("$T",d[1])
+  t = t.replace("$D",d[2])
+  if d[1].startswith("character"):
+    size = d[1].split("*")[1][1:-1]
+    u = "character"
+  elif d[1].startswith("double precision"):
+    u = d[1].replace(" ","_")
+    size = "1"
+  elif "*" in d[1]:
+    size = "1"
+    u = d[1].replace("*","")
+  else:
+     size = "1"
+     u = d[1]
+  t = t.replace("$U",u)
+  if d[2] == "":
+    t = t.replace("$S",size)
+  else:
+    if size == "1":
+      t = t.replace("$S","size(res)")
+    else:
+      t = t.replace("$S","%s*size(res)"%(size))
+  print  t
+t0 = """
+subroutine get_$X(res)
+ implicit none
+ IRP_IF MPI
+  include 'mpif.h'
+ IRP_ENDIF
+ $T :: res$D
+ integer :: ierr
+ logical :: exists
+!$OMP CRITICAL (ezfio_critical)
+ PROVIDE ezfio_filename
+ if (mpi_master) then
+  call ezfio_has_$X(exists)
+  if (exists) then
+    call ezfio_get_$X(res)
+  else
+    call ezfio_set_$X(res)
+  endif
+ endif
+
+ IRP_IF MPI
+   call MPI_BCAST(res,$S,MPI_$U,0,MPI_COMM_WORLD,ierr)
+   if (ierr /= MPI_SUCCESS) then
+     call abrt(irp_here,'Unable to broadcast $X')
+   endif
+ IRP_ENDIF
+!$OMP END CRITICAL (ezfio_critical)
+
+end
+"""
+
+
+t1 = """
+subroutine get_$X(res)
+ implicit none
+ IRP_IF MPI
+  include 'mpif.h'
+ IRP_ENDIF
+ $T :: res$D
+ integer :: ierr
+!$OMP CRITICAL (ezfio_critical)
+ PROVIDE ezfio_filename
+ if (mpi_master) then
+  call ezfio_get_$X(res)
+ endif
+
+ IRP_IF MPI
+   call MPI_BCAST(res,$S,MPI_$U,0,MPI_COMM_WORLD,ierr)
+   if (ierr /= MPI_SUCCESS) then
+     call abrt(irp_here,'Unable to broadcast $X')
+   endif
+ IRP_ENDIF
+!$OMP END CRITICAL (ezfio_critical)
+
+end
+"""
+
+for d in data:
+  do_subst(t0,d)
+
+for d in data_no_set:
+  do_subst(t1,d)
+
+END_SHELL
+
diff --git a/src/file.irp.f b/src/file.irp.f
index e0572cc..eb1915a 100644
--- a/src/file.irp.f
+++ b/src/file.irp.f
@@ -1,24 +1,31 @@
-BEGIN_PROVIDER [ character*(128), qcio_filename ]
- implicit none
- BEGIN_DOC  
-! Name of the QCIO file
+BEGIN_PROVIDER  [ character*(64), ezfio_filename ]
+ BEGIN_DOC
+! Name of the ezfio file
  END_DOC
- integer :: iargc
+ IRP_IF MPI
+  include 'mpif.h'
+  integer :: ierr
+ IRP_ENDIF
+
+ if (mpi_master) then
+   call getarg(1,ezfio_filename)
+   if (ezfio_filename == '') then
+     call ezfio_get_filename(ezfio_filename)
+   endif
+ endif
 
  IRP_IF MPI
-   PROVIDE mpi_rank
+  call MPI_BCAST(ezfio_filename,64,MPI_character,0,MPI_COMM_WORLD,ierr)
+  if (ierr /= MPI_SUCCESS) then
+    call abrt(irp_here,'Unable to broadcast ezfio_filename')
+  endif
  IRP_ENDIF
- call getarg(1,qcio_filename)
- if (qcio_filename /= '') then
-   call qcio_set_file(qcio_filename)
- else
-   call qcio_get_filename(qcio_filename)
- endif
+
+ call ezfio_set_file(ezfio_filename)
  if (.not.mpi_master) then
-   call qcio_set_read_only(.True.)
+   call ezfio_set_read_only(.True.)
  endif
  call barrier
 
 END_PROVIDER
 
-
diff --git a/src/mo.irp.f b/src/mo.irp.f
index 07639b8..a83c022 100644
--- a/src/mo.irp.f
+++ b/src/mo.irp.f
@@ -1,59 +1,39 @@
 BEGIN_PROVIDER [ integer, mo_closed_num ]
-  implicit none
-
+ implicit none
  BEGIN_DOC
 ! Number of closed shell Molecular orbitals
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_mo_num_closed(mo_closed_num)
-!$OMP END CRITICAL (qcio_critical)
- ASSERT (mo_closed_num >= 0)
- ASSERT (mo_closed_num <= elec_alpha_num)
- ASSERT (mo_closed_num <= elec_beta_num)
+ mo_closed_num = -1
+ call get_mo_basis_mo_closed_num(mo_closed_num)
+ if (mo_closed_num < 0) then
+  call abrt(irp_here,'Number of closed-shell MOs should be >=0')
+ endif
+ if (mo_closed_num > elec_alpha_num) then
+  call abrt(irp_here,'Number of closed-should MOs should be <= Number of alpha electrons')
+ endif
+ if (mo_closed_num > elec_beta_num) then
+  call abrt(irp_here,'Number of closed-should MOs should be <= Number of beta electrons')
+ endif
 
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, mo_active_num ]
-  implicit none
-
+ implicit none
  BEGIN_DOC
 ! Number of active Molecular orbitals
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_mo_num_active(mo_active_num)
-!$OMP END CRITICAL (qcio_critical)
- ASSERT (mo_active_num >= 0)
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ real, mo_occ, (mo_num) ]
-  implicit none
-
- BEGIN_DOC
-! Occupation numbers of molecular orbitals
- END_DOC
-
- double precision, allocatable :: buffer(:)
- allocate ( buffer(mo_tot_num) )
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_mo_occupation(buffer)
-!$OMP END CRITICAL (qcio_critical)
- integer :: i
- do i=1,mo_num
-   mo_occ(i) = buffer(i)
- enddo
- deallocate(buffer)
+ mo_active_num = -1
+ call get_mo_basis_mo_active_num(mo_active_num)
+ if (mo_active_num < 0) then
+  call abrt(irp_here,'Number of active MOs should be >=0')
+ endif
 
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, mo_num ]
-  implicit none
-
+ implicit none
  BEGIN_DOC
 ! Number of Molecular orbitals
  END_DOC
@@ -63,42 +43,29 @@ BEGIN_PROVIDER [ integer, mo_num ]
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
-  implicit none
-
+BEGIN_PROVIDER [ real, mo_occ, (mo_tot_num) ]
+ implicit none
  BEGIN_DOC
-! Molecular orbital coefficients
+! Occupation numbers of molecular orbitals
  END_DOC
 
-  integer :: i, j
-  double precision, allocatable :: buffer(:,:)
-  allocate (buffer(ao_num,mo_tot_num))
-
-!$OMP CRITICAL (qcio_critical)
-  PROVIDE qcio_filename
-  call qcio_get_mo_matrix(buffer)
-!$OMP END CRITICAL (qcio_critical)
-  do j=1,mo_num
-   do i=1,ao_num
-    mo_coef(i,j) = buffer(i,j)
-   enddo
-  enddo
-  deallocate (buffer)
+ call get_mo_basis_mo_occ(mo_occ)
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ logical, mo_non_zero, (mo_num,ao_num) ]
+BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
  implicit none
-
  BEGIN_DOC
- ! Values where the mo coefficients are /= 0.
+! Molecular orbital coefficients
  END_DOC
+ integer :: i, j
+ real :: buffer(ao_num,mo_tot_num)
 
- integer :: i, j, k
-
- do j=1,ao_num
-  do k=1,mo_num
-   mo_non_zero(k,j) = mo_coef_transp(j,k) /= 0.
+ buffer = 0.
+ call get_mo_basis_mo_coef(buffer)
+ do i=1,mo_num
+  do j=1,ao_num
+   mo_coef(j,i) = buffer(j,i)
   enddo
  enddo
 
@@ -130,39 +97,36 @@ BEGIN_PROVIDER  [ logical, mo_is_closed, (mo_num) ]
 ! mo_is_active : True if mo(i) is an active orbital
   END_DOC
 
-  character, allocatable :: buffer(:)
-  allocate (buffer(mo_num))
-!$OMP CRITICAL (qcio_critical)
-  PROVIDE qcio_filename
-  call qcio_get_mo_classif(buffer)
-!$OMP END CRITICAL
-
+  character :: buffer(mo_tot_num)
+   
   integer :: i
   do i=1,mo_num
    if ( buffer(i) == 'c' ) then
-     mo_is_closed(i) = .True.
+     mo_is_closed(i) = .True. 
      mo_is_active(i) = .False.
    else if ( buffer(i) == 'a' ) then
-     mo_is_closed(i) = .False.
+     mo_is_closed(i) = .False. 
      mo_is_active(i) = .True.
    else
      mo_is_closed(i) = .False.
      mo_is_active(i) = .False.
    endif
   enddo
-  deallocate (buffer)
 END_PROVIDER
 
+
 BEGIN_PROVIDER [ integer, mo_tot_num ]
 
   BEGIN_DOC
-! Total number of MOs in the QCIO file
+! Total number of MOs in the EZFIO file
   END_DOC
-!$OMP CRITICAL (qcio_critical)
-  PROVIDE qcio_filename
-  call qcio_get_mo_num_orb_tot(mo_tot_num)
-!$OMP END CRITICAL (qcio_critical)
-  ASSERT (mo_tot_num > 0)
+
+  mo_tot_num = -1
+  call get_mo_basis_mo_tot_num(mo_tot_num)
+  if (mo_tot_num <= 0) then
+   call abrt(irp_here,'Tota number of MOs can''t be <0')
+  endif
 
 END_PROVIDER
 
+
diff --git a/src/mpi.irp.f b/src/mpi.irp.f
index a7722d2..bc0dca5 100644
--- a/src/mpi.irp.f
+++ b/src/mpi.irp.f
@@ -62,8 +62,6 @@ BEGIN_PROVIDER [ integer, mpi_size ]
 
  IRP_ENDIF
 
- call iinfo(irp_here,'mpi_size',mpi_size)
-
 END_PROVIDER
 
 
diff --git a/src/nuclei.irp.f b/src/nuclei.irp.f
index b47050e..a00dd85 100644
--- a/src/nuclei.irp.f
+++ b/src/nuclei.irp.f
@@ -5,11 +5,11 @@ BEGIN_PROVIDER [ integer, nucl_num ]
 ! Number of nuclei
  END_DOC
 
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_geometry_num_atom(nucl_num)
-!$OMP END CRITICAL (qcio_critical)
- assert (nucl_num > 0)
+ nucl_num = -1
+ call get_nuclei_nucl_num(nucl_num)
+ if (nucl_num <= 0) then
+  call abrt(irp_here,'Number of nuclei should be > 0')
+ endif
 
 END_PROVIDER
 
@@ -20,19 +20,16 @@ BEGIN_PROVIDER  [ real, nucl_charge, (nucl_num) ]
 ! Nuclear charge
  END_DOC
 
- double precision,allocatable :: buffer(:)
- allocate(buffer(nucl_num))
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_geometry_charge(buffer)
-!$OMP END CRITICAL (qcio_critical)
+ nucl_charge = -1.d0
+ call get_nuclei_nucl_charge(nucl_charge)
 
  integer :: i
  do i=1,nucl_num
-   nucl_charge(i) = buffer(i)
+   if (nucl_charge(i) <= 0.) then
+    call abrt(irp_here,'Nuclear charges should be > 0')
+   endif
  enddo
- deallocate(buffer)
-END_PROVIDER 
+END_PROVIDER
 
 BEGIN_PROVIDER [ real, nucl_coord,  (nucl_num,3) ]
  implicit none
@@ -40,24 +37,13 @@ BEGIN_PROVIDER [ real, nucl_coord,  (nucl_num,3) ]
  BEGIN_DOC
 ! Nuclear coordinates
  END_DOC
- double precision, allocatable :: buffer(:,:)
- allocate (buffer(3,nucl_num))
 
-!$OMP CRITICAL (qcio_critical)
- PROVIDE qcio_filename
- call qcio_get_geometry_coord(buffer)
-!$OMP END CRITICAL (qcio_critical)
-
- integer :: i,j
- do i=1,3
-  do j=1,nucl_num
-   nucl_coord(j,i) = buffer(i,j)
-  enddo
- enddo
- deallocate(buffer)
+ nucl_coord = 0.
+ call get_nuclei_nucl_coord(nucl_coord)
 
 END_PROVIDER
 
+
  BEGIN_PROVIDER [ real, nucl_dist_2, (nucl_num,nucl_num) ]
 &BEGIN_PROVIDER [ real, nucl_dist_vec, (nucl_num,nucl_num,3) ]
  implicit none
diff --git a/test/QCIO_File/ao/num_orb_sym.gz b/test/QCIO_File/ao/num_orb_sym.gz
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diff --git a/test/QCIO_File/basis/is_cartesian b/test/QCIO_File/basis/is_cartesian
deleted file mode 100644
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diff --git a/test/QCIO_File/basis/num_contr b/test/QCIO_File/basis/num_contr
deleted file mode 100644
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diff --git a/test/QCIO_File/geometry/nuc_energy b/test/QCIO_File/geometry/nuc_energy
deleted file mode 100644
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diff --git a/test/QCIO_File/geometry/num_atom b/test/QCIO_File/geometry/num_atom
deleted file mode 100644
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z$R5@5_nZT8|0_{I6^I(7c<GnH)*l0xaVqt(cQ+8ECOaQ>yD|<46gR*!-{+se4@gqD
ze!}*;VT74j0Z^&L83t&&<_ZY0t2JOGn%y5x$gBo}%pEI`<dPp#;eaC6=*ImC^8ws$
zF6vdMJpMw6WeXF@OQ7Q3J{3`6OHeS?1=yoy_7*IVwgjGn*+FPY1G?wI-hfenQ@-F1
LSvGy~g#!QpCY)R9

diff --git a/test/QCIO_File/mo/label.gz b/test/QCIO_File/mo/label.gz
deleted file mode 100644
index aef2cb69bec720009063dd34fb04c229c45bd26c..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

literal 62
zcmb2|=HQT-Y3;@IKhW9JKi(}fCsjW;Uq2@?DK&>7IKbdZ&;f>H%eZ3t+MXyW3lte0
SY3tdbz_9(B{qbf71_l75`xc`B

diff --git a/test/QCIO_File/mo/matrix.gz b/test/QCIO_File/mo/matrix.gz
deleted file mode 100644
index 5c7d316a60f729a50568fe51f55943f70af60962..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

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zVJaCCmw@X`HSCp-*rq#eq;KUhL(RaE%i!!|QM()Yb}_}SsisC0kRqiIR@DP3ly#oP
zSTkg;b!$LGkh?_<o#ttyTr@|fb45WYvWgzax6xEa)#ouNUt%19Yzkrx2(+t?&4!-k
z_DeMI{#M2{6K+xFfDXBCpOj}m5Hi*0M|H+oGA78)hSiLj`|I|Z&5T~ViurqhVVegF
zuM6<f!6~OXrafK~3vIcC6RBxBEO+PX4NIoz!pl(Z{4D@j=iNzi#mwuA?X6mr7U8Cr
zYSH0JCjFL>#d>p2wGR&+C8;oT^;)xsCCs*QZk=f?_K__BBSa0ijvU7Vypc73MSd61
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diff --git a/test/QCIO_File/mo/num_orb_sym.gz b/test/QCIO_File/mo/num_orb_sym.gz
deleted file mode 100644
index c7d6bcf3612eb66d78bfd896fe59984325fae30d..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

literal 66
zcmb2|=HQT-Y3;@IKhW9JKi(}fCsjW;Uq7!jH$J~8DZaQemmxU7;7QN{7B#L27hc_s
Wnx==;GWuc#7-~1jl;<%pFaQACViiCD

diff --git a/test/QCIO_File/mo/symmetry.gz b/test/QCIO_File/mo/symmetry.gz
deleted file mode 100644
index fa8f58a846124b2af6e734f5ddcf23064f53c068..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

literal 71
zcmb2|=HQT-Y3;@IKhW9JKi(}fCsjW;U%$9AH#fDUsFEQ#z~D*H0fuACxFTFOYRQVq
b7&s~~V(n$0zu+VTHxq;Wi=VzfnHU%VT~`<N

diff --git a/test/QCIO_File/symmetry/num_sym b/test/QCIO_File/symmetry/num_sym
deleted file mode 100644
index a7bb4c3..0000000
--- a/test/QCIO_File/symmetry/num_sym
+++ /dev/null
@@ -1 +0,0 @@
-                   4
diff --git a/test/QCIO_File/system/energy b/test/QCIO_File/system/energy
deleted file mode 100644
index 5a10c66..0000000
--- a/test/QCIO_File/system/energy
+++ /dev/null
@@ -1 +0,0 @@
-  -7.614196870000001E+01
diff --git a/test/QCIO_File/system/num_alpha b/test/QCIO_File/system/num_alpha
deleted file mode 100644
index 1b8fb5c..0000000
--- a/test/QCIO_File/system/num_alpha
+++ /dev/null
@@ -1 +0,0 @@
-                   7
diff --git a/test/QCIO_File/system/num_beta b/test/QCIO_File/system/num_beta
deleted file mode 100644
index 32d618f..0000000
--- a/test/QCIO_File/system/num_beta
+++ /dev/null
@@ -1 +0,0 @@
-                   6
diff --git a/test/QCIO_File/system/title b/test/QCIO_File/system/title
deleted file mode 100644
index e3ef3d4..0000000
--- a/test/QCIO_File/system/title
+++ /dev/null
@@ -1 +0,0 @@
-titre
diff --git a/test/QCIO_File/wf/determinant.gz b/test/QCIO_File/wf/determinant.gz
deleted file mode 100644
index 6478f3e89fdabc1e29f4ad0735b7491dd847a637..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

literal 64
zcmb2|=HQT-Y3;@IKhW9JKi(}fCsn^ZO+O{IB(*3vGcPf(gdy1ANl-w50ecdwvn_MT
UgjKl-2Ur;-^VfzbGB7Xz0H^H~8vp<R

diff --git a/test/c2h.out b/test/c2h.out
new file mode 100644
index 0000000..ff7c524
--- /dev/null
+++ b/test/c2h.out
@@ -0,0 +1,1264 @@
+ Entering Gaussian System, Link 0=/usr/local/g03/g03
+ Initial command:
+ /usr/local/g03/l1.exe /tmp/Gau-7519.inp -scrdir=/tmp/
+ Entering Link 1 = /usr/local/g03/l1.exe PID=      7523.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
+                  All Rights Reserved.
+  
+ This is the Gaussian(R) 03 program.  It is based on the
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 03, Revision C.02,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, 
+ K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, 
+ V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, 
+ G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, 
+ R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, 
+ H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, 
+ C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, 
+ A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, 
+ K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, 
+ V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, 
+ O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
+ J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, 
+ J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, 
+ I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 
+ C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, 
+ B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, 
+ Gaussian, Inc., Wallingford CT, 2004.
+ 
+ ******************************************
+ Gaussian 03:  AM64L-G03RevC.02 12-Jun-2004
+                28-Mar-2009 
+ ******************************************
+ %mem=800Mb
+ %chk=check
+ ---------------------------------------
+ #p cc-pvdz ROHF GFPRINT pop=Full 6d 10f
+ ---------------------------------------
+ 1/38=1/1;
+ 2/17=6,18=5,40=1/2;
+ 3/5=16,8=22,11=2,16=1,24=100,25=1,30=1/1,2,3;
+ 4/7=6/1;
+ 5/5=2,32=1,38=5/2;
+ 6/7=3,28=1/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Sat Mar 28 08:02:08 2009, MaxMem=  104857600 cpu:       0.1
+ (Enter /usr/local/g03/l101.exe)
+ -----
+ titre
+ -----
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 2
+ C                     0.        0.        0.59801 
+ C                     0.        0.       -0.59801 
+ H                     0.        0.        1.65962 
+ 
+                    Isotopes and Nuclear Properties:
+
+  Atom         1           2           3
+ IAtWgt=          12          12           1
+ AtmWgt=  12.0000000  12.0000000   1.0078250
+ IAtSpn=           0           0           1
+ AtZEff=   0.0000000   0.0000000   0.0000000
+ AtQMom=   0.0000000   0.0000000   0.0000000
+ AtGFac=   0.0000000   0.0000000   2.7928460
+ Leave Link  101 at Sat Mar 28 08:02:09 2009, MaxMem=  104857600 cpu:       0.1
+ (Enter /usr/local/g03/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic     Atomic              Coordinates (Angstroms)
+ Number     Number      Type              X           Y           Z
+ ---------------------------------------------------------------------
+    1          6             0        0.000000    0.000000    0.598010
+    2          6             0        0.000000    0.000000   -0.598010
+    3          1             0        0.000000    0.000000    1.659620
+ ---------------------------------------------------------------------
+                    Distance matrix (angstroms):
+                    1          2          3
+     1  C    0.000000
+     2  C    1.196020   0.000000
+     3  H    1.061610   2.257630   0.000000
+ Stoichiometry    C2H(2)
+ Framework group  C*V[C*(HCC)]
+ Deg. of freedom     2
+ Full point group                 C*V     NOp   4
+ Largest Abelian subgroup         C2V     NOp   4
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic     Atomic              Coordinates (Angstroms)
+ Number     Number      Type              X           Y           Z
+ ---------------------------------------------------------------------
+    1          6             0        0.000000    0.000000   -0.470347
+    2          6             0        0.000000    0.000000    0.725673
+    3          1             0        0.000000    0.000000   -1.531957
+ ---------------------------------------------------------------------
+ Rotational constants (GHZ):      0.0000000     44.9353403     44.9353403
+ Leave Link  202 at Sat Mar 28 08:02:10 2009, MaxMem=  104857600 cpu:       0.1
+ (Enter /usr/local/g03/l301.exe)
+ Standard basis: CC-pVDZ (6D, 10F)
+ AO basis set:
+ Atom C1       Shell     1 S   7     bf    1 -     1          0.000000000000          0.000000000000         -0.888826872548
+      0.6665000000D+04  0.6935163173D-03
+      0.1000000000D+04  0.5341502433D-02
+      0.2280000000D+03  0.2713667141D-01
+      0.6471000000D+02  0.1019923853D+00
+      0.2106000000D+02  0.2755086365D+00
+      0.7495000000D+01  0.4510864331D+00
+      0.2797000000D+01  0.2875657448D+00
+ Atom C1       Shell     2 S   7     bf    2 -     2          0.000000000000          0.000000000000         -0.888826872548
+      0.6665000000D+04  0.6283132185D-06
+      0.1000000000D+04 -0.5484799995D-04
+      0.6471000000D+02 -0.3631370641D-02
+      0.2106000000D+02 -0.1179836986D-01
+      0.7495000000D+01 -0.1109098848D+00
+      0.2797000000D+01 -0.1347422469D+00
+      0.5215000000D+00  0.1101758493D+01
+ Atom C1       Shell     3 S   1     bf    3 -     3          0.000000000000          0.000000000000         -0.888826872548
+      0.1596000000D+00  0.1000000000D+01
+ Atom C1       Shell     4 P   3     bf    4 -     6          0.000000000000          0.000000000000         -0.888826872548
+      0.9439000000D+01  0.5697925159D-01
+      0.2002000000D+01  0.3132072115D+00
+      0.5456000000D+00  0.7603767417D+00
+ Atom C1       Shell     5 P   1     bf    7 -     9          0.000000000000          0.000000000000         -0.888826872548
+      0.1517000000D+00  0.1000000000D+01
+ Atom C1       Shell     6 D   1     bf   10 -    15          0.000000000000          0.000000000000         -0.888826872548
+      0.5500000000D+00  0.1000000000D+01
+ Atom C2       Shell     7 S   7     bf   16 -    16          0.000000000000          0.000000000000          1.371323378145
+      0.6665000000D+04  0.6935163173D-03
+      0.1000000000D+04  0.5341502433D-02
+      0.2280000000D+03  0.2713667141D-01
+      0.6471000000D+02  0.1019923853D+00
+      0.2106000000D+02  0.2755086365D+00
+      0.7495000000D+01  0.4510864331D+00
+      0.2797000000D+01  0.2875657448D+00
+ Atom C2       Shell     8 S   7     bf   17 -    17          0.000000000000          0.000000000000          1.371323378145
+      0.6665000000D+04  0.6283132185D-06
+      0.1000000000D+04 -0.5484799995D-04
+      0.6471000000D+02 -0.3631370641D-02
+      0.2106000000D+02 -0.1179836986D-01
+      0.7495000000D+01 -0.1109098848D+00
+      0.2797000000D+01 -0.1347422469D+00
+      0.5215000000D+00  0.1101758493D+01
+ Atom C2       Shell     9 S   1     bf   18 -    18          0.000000000000          0.000000000000          1.371323378145
+      0.1596000000D+00  0.1000000000D+01
+ Atom C2       Shell    10 P   3     bf   19 -    21          0.000000000000          0.000000000000          1.371323378145
+      0.9439000000D+01  0.5697925159D-01
+      0.2002000000D+01  0.3132072115D+00
+      0.5456000000D+00  0.7603767417D+00
+ Atom C2       Shell    11 P   1     bf   22 -    24          0.000000000000          0.000000000000          1.371323378145
+      0.1517000000D+00  0.1000000000D+01
+ Atom C2       Shell    12 D   1     bf   25 -    30          0.000000000000          0.000000000000          1.371323378145
+      0.5500000000D+00  0.1000000000D+01
+ Atom H3       Shell    13 S   3     bf   31 -    31          0.000000000000          0.000000000000         -2.894979033580
+      0.1301000000D+02  0.3349872639D-01
+      0.1962000000D+01  0.2348008012D+00
+      0.4446000000D+00  0.8136829579D+00
+ Atom H3       Shell    14 S   1     bf   32 -    32          0.000000000000          0.000000000000         -2.894979033580
+      0.1220000000D+00  0.1000000000D+01
+ Atom H3       Shell    15 P   1     bf   33 -    35          0.000000000000          0.000000000000         -2.894979033580
+      0.7270000000D+00  0.1000000000D+01
+ There are    19 symmetry adapted basis functions of A1  symmetry.
+ There are     2 symmetry adapted basis functions of A2  symmetry.
+ There are     7 symmetry adapted basis functions of B1  symmetry.
+ There are     7 symmetry adapted basis functions of B2  symmetry.
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+    35 basis functions,    73 primitive gaussians,    35 cartesian basis functions
+     7 alpha electrons        6 beta electrons
+       nuclear repulsion energy        20.3253147184 Hartrees.
+ IExCor=   0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
+ NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 Big=F
+ Leave Link  301 at Sat Mar 28 08:02:11 2009, MaxMem=  104857600 cpu:       0.0
+ (Enter /usr/local/g03/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    35 RedAO= T  NBF=    19     2     7     7
+ NBsUse=    35 1.00D-06 NBFU=    19     2     7     7
+ Leave Link  302 at Sat Mar 28 08:02:13 2009, MaxMem=  104857600 cpu:       0.1
+ (Enter /usr/local/g03/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Sat Mar 28 08:02:14 2009, MaxMem=  104857600 cpu:       0.0
+ (Enter /usr/local/g03/l401.exe)
+ Harris functional with IExCor=  205 diagonalized for initial guess.
+ ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
+ HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ Harris En= -76.1887499240126    
+ Initial guess orbital symmetries:
+       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
+       Virtual   (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG)
+                 (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA)
+                 (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
+                 (SG)
+ The electronic state of the initial guess is 2-SG.
+ Leave Link  401 at Sat Mar 28 08:02:16 2009, MaxMem=  104857600 cpu:       0.0
+ (Enter /usr/local/g03/l502.exe)
+ Warning!  Cutoffs for single-point calculations used.
+ Restricted open shell SCF:
+ Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-02.
+ Requested convergence on             energy=5.00D-05.
+ No special actions if energy rises.
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 integrals in memory in canonical form, NReq=     1262718.
+ IEnd=     21864 IEndB=     21864 NGot= 104857600 MDV= 104456093
+ LenX= 104456093
+ Symmetry not used in FoFDir.
+ MinBra= 0 MaxBra= 2 Meth= 1.
+ IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
+
+ Cycle   1  Pass 1  IDiag  1:
+ E= -76.0267389140105    
+ DIIS: error= 6.24D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -76.0267389140105     IErMin= 1 ErrMin= 6.24D-02
+ ErrMax= 6.24D-02 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01
+ IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.458 Goal=   None    Shift=    0.000
+ GapD=    0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
+ RMSDP=1.29D-02 MaxDP=1.55D-01              OVMax= 1.50D-01
+
+ Cycle   2  Pass 1  IDiag  1:
+ E= -76.1151992024262     Delta-E=       -0.088460288416 Rises=F Damp=F
+ DIIS: error= 3.25D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -76.1151992024262     IErMin= 2 ErrMin= 3.25D-02
+ ErrMax= 3.25D-02 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 1.34D-01
+ IDIUse=3 WtCom= 6.75D-01 WtEn= 3.25D-01
+ Coeff-Com:  0.268D+00 0.732D+00
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:      0.181D+00 0.819D+00
+ Gap=     0.356 Goal=   None    Shift=    0.000
+ RMSDP=5.56D-03 MaxDP=5.47D-02 DE=-8.85D-02 OVMax= 7.68D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ E= -76.1365849425806     Delta-E=       -0.021385740154 Rises=F Damp=F
+ DIIS: error= 1.21D-02 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -76.1365849425806     IErMin= 3 ErrMin= 1.21D-02
+ ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 5.83D-03 BMatP= 2.69D-02
+ IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01
+ Coeff-Com:  0.802D-02 0.310D+00 0.682D+00
+ Coeff-En:   0.000D+00 0.264D-01 0.974D+00
+ Coeff:      0.705D-02 0.276D+00 0.717D+00
+ Gap=     0.382 Goal=   None    Shift=    0.000
+ RMSDP=1.90D-03 MaxDP=2.21D-02 DE=-2.14D-02 OVMax= 3.04D-02
+
+ Cycle   4  Pass 1  IDiag  1:
+ E= -76.1417423981709     Delta-E=       -0.005157455590 Rises=F Damp=F
+ DIIS: error= 2.17D-03 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -76.1417423981709     IErMin= 4 ErrMin= 2.17D-03
+ ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 5.83D-03
+ IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02
+ Coeff-Com: -0.136D-01 0.197D-01 0.200D+00 0.794D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.133D-01 0.193D-01 0.195D+00 0.799D+00
+ Gap=     0.378 Goal=   None    Shift=    0.000
+ RMSDP=7.38D-04 MaxDP=1.35D-02 DE=-5.16D-03 OVMax= 5.24D-03
+
+ Cycle   5  Pass 1  IDiag  1:
+ E= -76.1419634180508     Delta-E=       -0.000221019880 Rises=F Damp=F
+ DIIS: error= 2.73D-04 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -76.1419634180508     IErMin= 5 ErrMin= 2.73D-04
+ ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.12D-04
+ IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
+ Coeff-Com:  0.132D-02-0.953D-02-0.466D-01-0.612D-01 0.112D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.132D-02-0.951D-02-0.465D-01-0.611D-01 0.112D+01
+ Gap=     0.379 Goal=   None    Shift=    0.000
+ RMSDP=2.23D-04 MaxDP=3.09D-03 DE=-2.21D-04 OVMax= 2.19D-03
+
+ Cycle   6  Pass 1  IDiag  1:
+ E= -76.1419687093434     Delta-E=       -0.000005291293 Rises=F Damp=F
+ DIIS: error= 1.30D-04 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -76.1419687093434     IErMin= 6 ErrMin= 1.30D-04
+ ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 2.94D-06
+ IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
+ Coeff-Com:  0.102D-02-0.387D-02-0.244D-01-0.618D-01 0.366D+00 0.723D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.102D-02-0.387D-02-0.243D-01-0.618D-01 0.366D+00 0.723D+00
+ Gap=     0.379 Goal=   None    Shift=    0.000
+ RMSDP=8.83D-05 MaxDP=1.41D-03 DE=-5.29D-06 OVMax= 8.79D-04
+
+ SCF Done:  E(ROHF) =  -76.1419687093     A.U. after    6 cycles
+             Convg  =    0.8827D-04             -V/T =  2.0023
+             S**2   =   0.7500
+ KE= 7.596465821717D+01 PE=-2.179438569834D+02 EE= 4.551191533841D+01
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.7500,   after     0.7500
+ Leave Link  502 at Sat Mar 28 08:02:17 2009, MaxMem=  104857600 cpu:       0.2
+ (Enter /usr/local/g03/l601.exe)
+ Copying SCF densities to generalized density rwf, ISCF=0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
+       Virtual   (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
+                 (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA)
+                 (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
+                 (SG)
+ The electronic state is 2-SG.
+ Alpha  occ. eigenvalues --  -11.28905 -11.26180  -1.02950  -0.73153  -0.41971
+ Alpha  occ. eigenvalues --   -0.41971  -0.18326
+ Alpha virt. eigenvalues --    0.19537   0.19537   0.20534   0.42376   0.51778
+ Alpha virt. eigenvalues --    0.64551   0.64551   0.75277   0.80367   0.80367
+ Alpha virt. eigenvalues --    0.90360   1.23588   1.23588   1.26247   1.29170
+ Alpha virt. eigenvalues --    1.29170   1.32557   1.66864   1.66864   1.81433
+ Alpha virt. eigenvalues --    1.81433   2.00053   2.46174   2.46174   2.57219
+ Alpha virt. eigenvalues --    2.63829   3.03059   4.61072
+     Molecular Orbital Coefficients
+                           1         2         3         4         5
+                        (SG)--O   (SG)--O   (SG)--O   (SG)--O   (PI)--O
+     EIGENVALUES --   -11.28905 -11.26180  -1.02950  -0.73153  -0.41971
+   1 1   C  1S          0.06819   0.99442  -0.17398  -0.07623   0.00000
+   2        2S          0.00221   0.01779   0.32966   0.15783   0.00000
+   3        3S          0.00283  -0.00066   0.18943   0.25654   0.00000
+   4        4PX         0.00000   0.00000   0.00000   0.00000   0.41011
+   5        4PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   6        4PZ         0.00084   0.00000   0.16206  -0.40157   0.00000
+   7        5PX         0.00000   0.00000   0.00000   0.00000   0.26079
+   8        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        5PZ         0.00209  -0.00007  -0.00147  -0.02529   0.00000
+  10        6XX        -0.00054  -0.00283  -0.00845  -0.00400   0.00000
+  11        6YY        -0.00054  -0.00283  -0.00845  -0.00400   0.00000
+  12        6ZZ         0.00235  -0.00063   0.01716   0.01298   0.00000
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000   0.00000   0.03367
+  15        6YZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16 2   C  1S          0.99430  -0.06927  -0.14898   0.08265   0.00000
+  17        2S          0.01592  -0.00154   0.29991  -0.17076   0.00000
+  18        3S         -0.00333   0.00105   0.20817  -0.23846   0.00000
+  19        4PX         0.00000   0.00000   0.00000   0.00000   0.41629
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21        4PZ         0.00115   0.00006  -0.21408   0.10162   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.00000   0.24656
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  24        5PZ         0.00100  -0.00038  -0.04950   0.06467   0.00000
+  25        6XX        -0.00242   0.00003  -0.00874   0.00608   0.00000
+  26        6YY        -0.00242   0.00003  -0.00874   0.00608   0.00000
+  27        6ZZ        -0.00266   0.00028   0.02751  -0.00399   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.00000  -0.03556
+  30        6YZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  31 3   H  1S         -0.00138  -0.00066   0.10417   0.40647   0.00000
+  32        2S          0.00067   0.00026  -0.00328   0.12799   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00000   0.01711
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  35        3PZ        -0.00087  -0.00042   0.02069   0.03153   0.00000
+                           6         7         8         9        10
+                        (PI)--O   (SG)--O   (PI)--V   (PI)--V   (SG)--V
+     EIGENVALUES --    -0.41971  -0.18326   0.19537   0.19537   0.20534
+   1 1   C  1S          0.00000   0.05160   0.00000   0.00000   0.08496
+   2        2S          0.00000  -0.13256   0.00000   0.00000  -0.10550
+   3        3S          0.00000  -0.00245   0.00000   0.00000  -0.65876
+   4        4PX         0.00000   0.00000   0.00000   0.33360   0.00000
+   5        4PY         0.41011   0.00000   0.33360   0.00000   0.00000
+   6        4PZ         0.00000  -0.17070   0.00000   0.00000   0.19557
+   7        5PX         0.00000   0.00000   0.00000   0.84393   0.00000
+   8        5PY         0.26079   0.00000   0.84393   0.00000   0.00000
+   9        5PZ         0.00000  -0.00375   0.00000   0.00000   1.88190
+  10        6XX         0.00000   0.00361   0.00000   0.00000   0.01379
+  11        6YY         0.00000   0.00361   0.00000   0.00000   0.01379
+  12        6ZZ         0.00000  -0.00441   0.00000   0.00000   0.02163
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000  -0.03287   0.00000
+  15        6YZ         0.03367   0.00000  -0.03287   0.00000   0.00000
+  16 2   C  1S          0.00000  -0.11637   0.00000   0.00000  -0.00258
+  17        2S          0.00000   0.31126   0.00000   0.00000   0.09506
+  18        3S          0.00000   0.37829   0.00000   0.00000  -1.60263
+  19        4PX         0.00000   0.00000   0.00000  -0.35971   0.00000
+  20        4PY         0.41629   0.00000  -0.35971   0.00000   0.00000
+  21        4PZ         0.00000   0.52040   0.00000   0.00000  -0.07411
+  22        5PX         0.00000   0.00000   0.00000  -0.83692   0.00000
+  23        5PY         0.24656   0.00000  -0.83692   0.00000   0.00000
+  24        5PZ         0.00000   0.27897   0.00000   0.00000   0.54698
+  25        6XX         0.00000  -0.00491   0.00000   0.00000   0.01888
+  26        6YY         0.00000  -0.00491   0.00000   0.00000   0.01888
+  27        6ZZ         0.00000   0.03103   0.00000   0.00000  -0.00291
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000  -0.02887   0.00000
+  30        6YZ        -0.03556   0.00000  -0.02887   0.00000   0.00000
+  31 3   H  1S          0.00000   0.05393   0.00000   0.00000   0.04620
+  32        2S          0.00000   0.04591   0.00000   0.00000   2.69638
+  33        3PX         0.00000   0.00000   0.00000   0.03219   0.00000
+  34        3PY         0.01711   0.00000   0.03219   0.00000   0.00000
+  35        3PZ         0.00000  -0.00056   0.00000   0.00000   0.01289
+                          11        12        13        14        15
+                        (SG)--V   (SG)--V   (PI)--V   (PI)--V   (SG)--V
+     EIGENVALUES --     0.42376   0.51778   0.64551   0.64551   0.75277
+   1 1   C  1S          0.09313  -0.07183   0.00000   0.00000   0.06008
+   2        2S          0.05312  -0.47887   0.00000   0.00000  -0.43538
+   3        3S         -5.47814  -0.67228   0.00000   0.00000  -0.89324
+   4        4PX         0.00000   0.00000   0.00000  -0.62076   0.00000
+   5        4PY         0.00000   0.00000  -0.62076   0.00000   0.00000
+   6        4PZ        -0.03263  -0.24035   0.00000   0.00000  -0.07688
+   7        5PX         0.00000   0.00000   0.00000   0.58122   0.00000
+   8        5PY         0.00000   0.00000   0.58122   0.00000   0.00000
+   9        5PZ        -3.83641  -0.38193   0.00000   0.00000  -0.64328
+  10        6XX         0.07063  -0.04530   0.00000   0.00000  -0.16967
+  11        6YY         0.07063  -0.04530   0.00000   0.00000  -0.16967
+  12        6ZZ        -0.03583  -0.36081   0.00000   0.00000   0.13470
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000  -0.11406   0.00000
+  15        6YZ         0.00000   0.00000  -0.11406   0.00000   0.00000
+  16 2   C  1S         -0.10110  -0.02228   0.00000   0.00000  -0.12647
+  17        2S          0.27698  -0.30951   0.00000   0.00000  -0.95065
+  18        3S          5.83920   1.66943   0.00000   0.00000   2.94057
+  19        4PX         0.00000   0.00000   0.00000  -0.63831   0.00000
+  20        4PY         0.00000   0.00000  -0.63831   0.00000   0.00000
+  21        4PZ         0.04858   0.34808   0.00000   0.00000  -0.39573
+  22        5PX         0.00000   0.00000   0.00000   0.64629   0.00000
+  23        5PY         0.00000   0.00000   0.64629   0.00000   0.00000
+  24        5PZ        -3.43976  -1.50401   0.00000   0.00000  -0.73027
+  25        6XX        -0.00016  -0.09438   0.00000   0.00000  -0.14034
+  26        6YY        -0.00016  -0.09438   0.00000   0.00000  -0.14034
+  27        6ZZ         0.15861  -0.02330   0.00000   0.00000  -0.46126
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.09635   0.00000
+  30        6YZ         0.00000   0.00000   0.09635   0.00000   0.00000
+  31 3   H  1S          0.28077  -0.45554   0.00000   0.00000   0.48293
+  32        2S         -1.43745   0.19128   0.00000   0.00000  -0.73543
+  33        3PX         0.00000   0.00000   0.00000  -0.01961   0.00000
+  34        3PY         0.00000   0.00000  -0.01961   0.00000   0.00000
+  35        3PZ         0.01218   0.14107   0.00000   0.00000  -0.12897
+                          16        17        18        19        20
+                        (PI)--V   (PI)--V   (SG)--V  (DLTA)--  (DLTA)--
+     EIGENVALUES --     0.80367   0.80367   0.90360   1.23588   1.23588
+   1 1   C  1S          0.00000   0.00000   0.05946   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.91408   0.00000   0.00000
+   3        3S          0.00000   0.00000  -1.11962   0.00000   0.00000
+   4        4PX        -0.76800   0.00000   0.00000   0.00000   0.00000
+   5        4PY         0.00000  -0.76800   0.00000   0.00000   0.00000
+   6        4PZ         0.00000   0.00000  -0.67460   0.00000   0.00000
+   7        5PX         1.21071   0.00000   0.00000   0.00000   0.00000
+   8        5PY         0.00000   1.21071   0.00000   0.00000   0.00000
+   9        5PZ         0.00000   0.00000   4.05640   0.00000   0.00000
+  10        6XX         0.00000   0.00000   0.17553   0.00000   0.54195
+  11        6YY         0.00000   0.00000   0.17553   0.00000  -0.54195
+  12        6ZZ         0.00000   0.00000   0.19478   0.00000   0.00000
+  13        6XY         0.00000   0.00000   0.00000   0.62579   0.00000
+  14        6XZ         0.15649   0.00000   0.00000   0.00000   0.00000
+  15        6YZ         0.00000   0.15649   0.00000   0.00000   0.00000
+  16 2   C  1S          0.00000   0.00000  -0.00487   0.00000   0.00000
+  17        2S          0.00000   0.00000  -0.01058   0.00000   0.00000
+  18        3S          0.00000   0.00000  -2.98762   0.00000   0.00000
+  19        4PX         0.74344   0.00000   0.00000   0.00000   0.00000
+  20        4PY         0.00000   0.74344   0.00000   0.00000   0.00000
+  21        4PZ         0.00000   0.00000   0.11433   0.00000   0.00000
+  22        5PX        -1.19151   0.00000   0.00000   0.00000   0.00000
+  23        5PY         0.00000  -1.19151   0.00000   0.00000   0.00000
+  24        5PZ         0.00000   0.00000   0.72148   0.00000   0.00000
+  25        6XX         0.00000   0.00000   0.04952   0.00000   0.55545
+  26        6YY         0.00000   0.00000   0.04952   0.00000  -0.55545
+  27        6ZZ         0.00000   0.00000  -0.07589   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.64138   0.00000
+  29        6XZ         0.16931   0.00000   0.00000   0.00000   0.00000
+  30        6YZ         0.00000   0.16931   0.00000   0.00000   0.00000
+  31 3   H  1S          0.00000   0.00000   0.41364   0.00000   0.00000
+  32        2S          0.00000   0.00000   2.80522   0.00000   0.00000
+  33        3PX         0.00318   0.00000   0.00000   0.00000   0.00000
+  34        3PY         0.00000   0.00318   0.00000   0.00000   0.00000
+  35        3PZ         0.00000   0.00000   0.15096   0.00000   0.00000
+                          21        22        23        24        25
+                        (SG)--V   (PI)--V   (PI)--V   (SG)--V  (DLTA)--
+     EIGENVALUES --     1.26247   1.29170   1.29170   1.32557   1.66864
+   1 1   C  1S          0.06329   0.00000   0.00000   0.02306   0.00000
+   2        2S          0.55489   0.00000   0.00000   1.02072   0.00000
+   3        3S         -5.80834   0.00000   0.00000  -8.07198   0.00000
+   4        4PX         0.00000   0.00000   0.19322   0.00000   0.00000
+   5        4PY         0.00000   0.19322   0.00000   0.00000   0.00000
+   6        4PZ        -0.24366   0.00000   0.00000   0.40019   0.00000
+   7        5PX         0.00000   0.00000  -0.31391   0.00000   0.00000
+   8        5PY         0.00000  -0.31391   0.00000   0.00000   0.00000
+   9        5PZ        -5.39659   0.00000   0.00000  -4.81370   0.00000
+  10        6XX         0.11492   0.00000   0.00000   0.32340   0.00000
+  11        6YY         0.11492   0.00000   0.00000   0.32340   0.00000
+  12        6ZZ        -0.24437   0.00000   0.00000  -0.45394   0.00000
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.82004
+  14        6XZ         0.00000   0.00000  -0.46558   0.00000   0.00000
+  15        6YZ         0.00000  -0.46558   0.00000   0.00000   0.00000
+  16 2   C  1S         -0.05521   0.00000   0.00000  -0.05152   0.00000
+  17        2S         -0.19912   0.00000   0.00000  -1.40833   0.00000
+  18        3S          7.74207   0.00000   0.00000   9.52158   0.00000
+  19        4PX         0.00000   0.00000   0.28168   0.00000   0.00000
+  20        4PY         0.00000   0.28168   0.00000   0.00000   0.00000
+  21        4PZ        -0.79965   0.00000   0.00000   0.06874   0.00000
+  22        5PX         0.00000   0.00000   0.06437   0.00000   0.00000
+  23        5PY         0.00000   0.06437   0.00000   0.00000   0.00000
+  24        5PZ        -2.51968   0.00000   0.00000  -3.80850   0.00000
+  25        6XX         0.00592   0.00000   0.00000  -0.39176   0.00000
+  26        6YY         0.00592   0.00000   0.00000  -0.39176   0.00000
+  27        6ZZ        -0.17716   0.00000   0.00000   0.34657   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000  -0.80791
+  29        6XZ         0.00000   0.00000   0.43418   0.00000   0.00000
+  30        6YZ         0.00000   0.43418   0.00000   0.00000   0.00000
+  31 3   H  1S         -1.08136   0.00000   0.00000   0.19328   0.00000
+  32        2S         -1.28729   0.00000   0.00000  -1.19229   0.00000
+  33        3PX         0.00000   0.00000   0.48571   0.00000   0.00000
+  34        3PY         0.00000   0.48571   0.00000   0.00000   0.00000
+  35        3PZ         0.39973   0.00000   0.00000   0.06388   0.00000
+                          26        27        28        29        30
+                       (DLTA)--   (PI)--V   (PI)--V   (SG)--V   (PI)--V
+     EIGENVALUES --     1.66864   1.81433   1.81433   2.00053   2.46174
+   1 1   C  1S          0.00000   0.00000   0.00000  -0.23219   0.00000
+   2        2S          0.00000   0.00000   0.00000  -0.71829   0.00000
+   3        3S          0.00000   0.00000   0.00000  -0.23629   0.00000
+   4        4PX         0.00000   0.00000   0.49043   0.00000   0.26245
+   5        4PY         0.00000   0.49043   0.00000   0.00000   0.00000
+   6        4PZ         0.00000   0.00000   0.00000  -0.14132   0.00000
+   7        5PX         0.00000   0.00000   0.49769   0.00000   0.21656
+   8        5PY         0.00000   0.49769   0.00000   0.00000   0.00000
+   9        5PZ         0.00000   0.00000   0.00000  -0.10951   0.00000
+  10        6XX         0.71018   0.00000   0.00000  -0.65421   0.00000
+  11        6YY        -0.71018   0.00000   0.00000  -0.65421   0.00000
+  12        6ZZ         0.00000   0.00000   0.00000  -0.06654   0.00000
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.11097   0.00000   1.52399
+  15        6YZ         0.00000   0.11097   0.00000   0.00000   0.00000
+  16 2   C  1S          0.00000   0.00000   0.00000  -0.13689   0.00000
+  17        2S          0.00000   0.00000   0.00000  -0.17231   0.00000
+  18        3S          0.00000   0.00000   0.00000   1.63912   0.00000
+  19        4PX         0.00000   0.00000  -0.03172   0.00000  -0.56738
+  20        4PY         0.00000  -0.03172   0.00000   0.00000   0.00000
+  21        4PZ         0.00000   0.00000   0.00000  -0.12881   0.00000
+  22        5PX         0.00000   0.00000  -0.45959   0.00000  -0.31552
+  23        5PY         0.00000  -0.45959   0.00000   0.00000   0.00000
+  24        5PZ         0.00000   0.00000   0.00000  -1.01216   0.00000
+  25        6XX        -0.69967   0.00000   0.00000  -0.72370   0.00000
+  26        6YY         0.69967   0.00000   0.00000  -0.72370   0.00000
+  27        6ZZ         0.00000   0.00000   0.00000   0.73545   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.90133   0.00000   0.99855
+  30        6YZ         0.00000   0.90133   0.00000   0.00000   0.00000
+  31 3   H  1S          0.00000   0.00000   0.00000   0.08227   0.00000
+  32        2S          0.00000   0.00000   0.00000   0.09658   0.00000
+  33        3PX         0.00000   0.00000  -0.77090   0.00000   0.86400
+  34        3PY         0.00000  -0.77090   0.00000   0.00000   0.00000
+  35        3PZ         0.00000   0.00000   0.00000   0.62630   0.00000
+                          31        32        33        34        35
+                        (PI)--V   (SG)--V   (SG)--V   (SG)--V   (SG)--V
+     EIGENVALUES --     2.46174   2.57219   2.63829   3.03059   4.61072
+   1 1   C  1S          0.00000  -0.01190  -0.11948   0.31939   0.43146
+   2        2S          0.00000  -0.59462   1.72070  -0.22185   0.83935
+   3        3S          0.00000  -1.95326   1.22616  -6.05291  -1.54742
+   4        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   5        4PY         0.26245   0.00000   0.00000   0.00000   0.00000
+   6        4PZ         0.00000  -1.63831   0.15186   0.58483  -0.08765
+   7        5PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        5PY         0.21656   0.00000   0.00000   0.00000   0.00000
+   9        5PZ         0.00000  -1.23963  -0.56373  -2.20971  -0.86858
+  10        6XX         0.00000   0.31622  -0.95116   1.14951   0.13454
+  11        6YY         0.00000   0.31622  -0.95116   1.14951   0.13454
+  12        6ZZ         0.00000  -0.22212  -0.14112   0.14831   4.48321
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        6YZ         1.52399   0.00000   0.00000   0.00000   0.00000
+  16 2   C  1S          0.00000  -0.03280  -0.24973  -0.35864  -0.36494
+  17        2S          0.00000   0.52732   0.55260   0.68258  -2.31288
+  18        3S          0.00000   2.56929   1.19387   6.33654   1.64928
+  19        4PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20        4PY        -0.56738   0.00000   0.00000   0.00000   0.00000
+  21        4PZ         0.00000  -0.96685   0.47642   0.00377   1.88975
+  22        5PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  23        5PY        -0.31552   0.00000   0.00000   0.00000   0.00000
+  24        5PZ         0.00000  -1.19458   0.00631  -1.96862  -0.40943
+  25        6XX         0.00000  -0.54612  -0.63179  -1.27505   0.05755
+  26        6YY         0.00000  -0.54612  -0.63179  -1.27505   0.05755
+  27        6ZZ         0.00000   0.96315  -1.41774  -1.18050  -0.76970
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  30        6YZ         0.99855   0.00000   0.00000   0.00000   0.00000
+  31 3   H  1S          0.00000  -0.44984  -0.55617   0.47200  -3.02678
+  32        2S          0.00000  -0.55404  -0.68531  -0.02878  -0.06588
+  33        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  34        3PY         0.86400   0.00000   0.00000   0.00000   0.00000
+  35        3PZ         0.00000  -0.86904  -0.69101   0.57873  -1.75673
+     ALPHA DENSITY MATRIX.
+                           1         2         3         4         5
+   1 1   C  1S          1.03226
+   2        2S         -0.05839   0.15148
+   3        3S         -0.05310   0.10326   0.10171
+   4        4PX         0.00000   0.00000   0.00000   0.16819
+   5        4PY         0.00000   0.00000   0.00000   0.00000   0.16819
+   6        4PZ        -0.00634   0.01268  -0.07190   0.00000   0.00000
+   7        5PX         0.00000   0.00000   0.00000   0.10695   0.00000
+   8        5PY         0.00000   0.00000   0.00000   0.00000   0.10695
+   9        5PZ         0.00206  -0.00398  -0.00675   0.00000   0.00000
+  10        6XX        -0.00089  -0.00395  -0.00264   0.00000   0.00000
+  11        6YY        -0.00089  -0.00395  -0.00264   0.00000   0.00000
+  12        6ZZ        -0.00467   0.00828   0.00660   0.00000   0.00000
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000   0.01381   0.00000
+  15        6YZ         0.00000   0.00000   0.00000   0.00000   0.01381
+  16 2   C  1S          0.01254  -0.01968  -0.00387   0.00000   0.00000
+  17        2S         -0.02354   0.03066   0.01229   0.00000   0.00000
+  18        3S          0.00230  -0.01914  -0.02268   0.00000   0.00000
+  19        4PX         0.00000   0.00000   0.00000   0.17072   0.00000
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.17072
+  21        4PZ         0.05649  -0.12351  -0.01575   0.00000   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.10111   0.00000
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.10111
+  24        5PZ         0.01777  -0.04310   0.00653   0.00000   0.00000
+  25        6XX         0.00067  -0.00128  -0.00009   0.00000   0.00000
+  26        6YY         0.00067  -0.00128  -0.00009   0.00000   0.00000
+  27        6ZZ        -0.00279   0.00433   0.00411   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000  -0.01458   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000  -0.01458
+  31 3   H  1S         -0.04707   0.09133   0.12387   0.00000   0.00000
+  32        2S         -0.00651   0.01304   0.03210   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00702   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00702
+  35        3PZ        -0.00651   0.01186   0.01201   0.00000   0.00000
+                           6         7         8         9        10
+   6        4PZ         0.21666
+   7        5PX         0.00000   0.06801
+   8        5PY         0.00000   0.00000   0.06801
+   9        5PZ         0.01056   0.00000   0.00000   0.00066
+  10        6XX        -0.00038   0.00000   0.00000   0.00010   0.00011
+  11        6YY        -0.00038   0.00000   0.00000   0.00010   0.00011
+  12        6ZZ        -0.00167   0.00000   0.00000  -0.00033  -0.00021
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00878   0.00000   0.00000   0.00000
+  15        6YZ         0.00000   0.00000   0.00878   0.00000   0.00000
+  16 2   C  1S         -0.03663   0.00000   0.00000   0.00065   0.00016
+  17        2S          0.06406   0.00000   0.00000   0.00274  -0.00073
+  18        3S          0.06492   0.00000   0.00000   0.00430   0.00056
+  19        4PX         0.00000   0.10856   0.00000   0.00000   0.00000
+  20        4PY         0.00000   0.00000   0.10856   0.00000   0.00000
+  21        4PZ        -0.16433   0.00000   0.00000  -0.00420   0.00328
+  22        5PX         0.00000   0.06430   0.00000   0.00000   0.00000
+  23        5PY         0.00000   0.00000   0.06430   0.00000   0.00000
+  24        5PZ        -0.08161   0.00000   0.00000  -0.00261   0.00117
+  25        6XX        -0.00302   0.00000   0.00000  -0.00013   0.00003
+  26        6YY        -0.00302   0.00000   0.00000  -0.00013   0.00003
+  27        6ZZ         0.00076   0.00000   0.00000  -0.00006  -0.00010
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000  -0.00927   0.00000   0.00000   0.00000
+  30        6YZ         0.00000   0.00000  -0.00927   0.00000   0.00000
+  31 3   H  1S         -0.15555   0.00000   0.00000  -0.01064  -0.00231
+  32        2S         -0.05976   0.00000   0.00000  -0.00340  -0.00032
+  33        3PX         0.00000   0.00446   0.00000   0.00000   0.00000
+  34        3PY         0.00000   0.00000   0.00446   0.00000   0.00000
+  35        3PZ        -0.00922   0.00000   0.00000  -0.00083  -0.00030
+                          11        12        13        14        15
+  11        6YY         0.00011
+  12        6ZZ        -0.00021   0.00049
+  13        6XY         0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000   0.00113
+  15        6YZ         0.00000   0.00000   0.00000   0.00000   0.00113
+  16 2   C  1S          0.00016   0.00141   0.00000   0.00000   0.00000
+  17        2S         -0.00073   0.00160   0.00000   0.00000   0.00000
+  18        3S          0.00056  -0.00120   0.00000   0.00000   0.00000
+  19        4PX         0.00000   0.00000   0.00000   0.01402   0.00000
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.01402
+  21        4PZ         0.00328  -0.00465   0.00000   0.00000   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.00830   0.00000
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.00830
+  24        5PZ         0.00117  -0.00124   0.00000   0.00000   0.00000
+  25        6XX         0.00003  -0.00006   0.00000   0.00000   0.00000
+  26        6YY         0.00003  -0.00006   0.00000   0.00000   0.00000
+  27        6ZZ        -0.00010   0.00028   0.00000   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000  -0.00120   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000  -0.00120
+  31 3   H  1S         -0.00231   0.00682   0.00000   0.00000   0.00000
+  32        2S         -0.00032   0.00140   0.00000   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00058   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00058
+  35        3PZ        -0.00030   0.00076   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+  16 2   C  1S          1.03600
+  17        2S         -0.07908   0.21625
+  18        3S         -0.09813   0.22085   0.24331
+  19        4PX         0.00000   0.00000   0.00000   0.17330
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.17330
+  21        4PZ        -0.01913   0.08044   0.12806   0.00000   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.10264   0.00000
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.10264
+  24        5PZ        -0.01873   0.06096   0.07980   0.00000   0.00000
+  25        6XX        -0.00003  -0.00523  -0.00512   0.00000   0.00000
+  26        6YY        -0.00003  -0.00523  -0.00512   0.00000   0.00000
+  27        6ZZ        -0.01070   0.01855   0.01843   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000  -0.01480   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000  -0.01480
+  31 3   H  1S          0.01047  -0.02140  -0.05484   0.00000   0.00000
+  32        2S          0.00637  -0.00854  -0.01384   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00712   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00712
+  35        3PZ        -0.00125   0.00063  -0.00342   0.00000   0.00000
+                          21        22        23        24        25
+  21        4PZ         0.32697
+  22        5PX         0.00000   0.06079
+  23        5PY         0.00000   0.00000   0.06079
+  24        5PZ         0.16235   0.00000   0.00000   0.08446
+  25        6XX        -0.00007   0.00000   0.00000  -0.00055   0.00014
+  26        6YY        -0.00007   0.00000   0.00000  -0.00055   0.00014
+  27        6ZZ         0.00985   0.00000   0.00000   0.00703  -0.00041
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000  -0.00877   0.00000   0.00000   0.00000
+  30        6YZ         0.00000   0.00000  -0.00877   0.00000   0.00000
+  31 3   H  1S          0.04707   0.00000   0.00000   0.03617   0.00130
+  32        2S          0.03760   0.00000   0.00000   0.02125   0.00058
+  33        3PX         0.00000   0.00422   0.00000   0.00000   0.00000
+  34        3PY         0.00000   0.00000   0.00422   0.00000   0.00000
+  35        3PZ        -0.00152   0.00000   0.00000   0.00086   0.00002
+                          26        27        28        29        30
+  26        6YY         0.00014
+  27        6ZZ        -0.00041   0.00174
+  28        6XY         0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.00126
+  30        6YZ         0.00000   0.00000   0.00000   0.00000   0.00126
+  31 3   H  1S          0.00130   0.00292   0.00000   0.00000   0.00000
+  32        2S          0.00058   0.00082   0.00000   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000  -0.00061   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000  -0.00061
+  35        3PZ         0.00002   0.00043   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31 3   H  1S          0.17898
+  32        2S          0.05416   0.01850
+  33        3PX         0.00000   0.00000   0.00029
+  34        3PY         0.00000   0.00000   0.00000   0.00029
+  35        3PZ         0.01494   0.00394   0.00000   0.00000   0.00142
+     BETA DENSITY MATRIX.
+                           1         2         3         4         5
+   1 1   C  1S          1.02959
+   2        2S         -0.05155   0.13391
+   3        3S         -0.05298   0.10293   0.10170
+   4        4PX         0.00000   0.00000   0.00000   0.16819
+   5        4PY         0.00000   0.00000   0.00000   0.00000   0.16819
+   6        4PZ         0.00247  -0.00995  -0.07232   0.00000   0.00000
+   7        5PX         0.00000   0.00000   0.00000   0.10695   0.00000
+   8        5PY         0.00000   0.00000   0.00000   0.00000   0.10695
+   9        5PZ         0.00225  -0.00447  -0.00676   0.00000   0.00000
+  10        6XX        -0.00108  -0.00347  -0.00263   0.00000   0.00000
+  11        6YY        -0.00108  -0.00347  -0.00263   0.00000   0.00000
+  12        6ZZ        -0.00444   0.00770   0.00659   0.00000   0.00000
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000   0.01381   0.00000
+  15        6YZ         0.00000   0.00000   0.00000   0.00000   0.01381
+  16 2   C  1S          0.01854  -0.03510  -0.00416   0.00000   0.00000
+  17        2S         -0.03961   0.07192   0.01305   0.00000   0.00000
+  18        3S         -0.01722   0.03100  -0.02175   0.00000   0.00000
+  19        4PX         0.00000   0.00000   0.00000   0.17072   0.00000
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.17072
+  21        4PZ         0.02964  -0.05453  -0.01448   0.00000   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.10111   0.00000
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.10111
+  24        5PZ         0.00337  -0.00612   0.00722   0.00000   0.00000
+  25        6XX         0.00092  -0.00193  -0.00010   0.00000   0.00000
+  26        6YY         0.00092  -0.00193  -0.00010   0.00000   0.00000
+  27        6ZZ        -0.00439   0.00844   0.00418   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000  -0.01458   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000  -0.01458
+  31 3   H  1S         -0.04986   0.09848   0.12400   0.00000   0.00000
+  32        2S         -0.00888   0.01913   0.03222   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00702   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00702
+  35        3PZ        -0.00648   0.01179   0.01201   0.00000   0.00000
+                           6         7         8         9        10
+   6        4PZ         0.18752
+   7        5PX         0.00000   0.06801
+   8        5PY         0.00000   0.00000   0.06801
+   9        5PZ         0.00992   0.00000   0.00000   0.00065
+  10        6XX         0.00024   0.00000   0.00000   0.00011   0.00010
+  11        6YY         0.00024   0.00000   0.00000   0.00011   0.00010
+  12        6ZZ        -0.00243   0.00000   0.00000  -0.00035  -0.00020
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00878   0.00000   0.00000   0.00000
+  15        6YZ         0.00000   0.00000   0.00878   0.00000   0.00000
+  16 2   C  1S         -0.05650   0.00000   0.00000   0.00022   0.00058
+  17        2S          0.11719   0.00000   0.00000   0.00391  -0.00185
+  18        3S          0.12949   0.00000   0.00000   0.00572  -0.00080
+  19        4PX         0.00000   0.10856   0.00000   0.00000   0.00000
+  20        4PY         0.00000   0.00000   0.10856   0.00000   0.00000
+  21        4PZ        -0.07550   0.00000   0.00000  -0.00225   0.00140
+  22        5PX         0.00000   0.06430   0.00000   0.00000   0.00000
+  23        5PY         0.00000   0.00000   0.06430   0.00000   0.00000
+  24        5PZ        -0.03399   0.00000   0.00000  -0.00156   0.00016
+  25        6XX        -0.00386   0.00000   0.00000  -0.00015   0.00005
+  26        6YY        -0.00386   0.00000   0.00000  -0.00015   0.00005
+  27        6ZZ         0.00606   0.00000   0.00000   0.00005  -0.00022
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000  -0.00927   0.00000   0.00000   0.00000
+  30        6YZ         0.00000   0.00000  -0.00927   0.00000   0.00000
+  31 3   H  1S         -0.14634   0.00000   0.00000  -0.01044  -0.00250
+  32        2S         -0.05193   0.00000   0.00000  -0.00323  -0.00049
+  33        3PX         0.00000   0.00446   0.00000   0.00000   0.00000
+  34        3PY         0.00000   0.00000   0.00446   0.00000   0.00000
+  35        3PZ        -0.00931   0.00000   0.00000  -0.00083  -0.00030
+                          11        12        13        14        15
+  11        6YY         0.00010
+  12        6ZZ        -0.00020   0.00047
+  13        6XY         0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000   0.00113
+  15        6YZ         0.00000   0.00000   0.00000   0.00000   0.00113
+  16 2   C  1S          0.00058   0.00090   0.00000   0.00000   0.00000
+  17        2S         -0.00185   0.00297   0.00000   0.00000   0.00000
+  18        3S         -0.00080   0.00047   0.00000   0.00000   0.00000
+  19        4PX         0.00000   0.00000   0.00000   0.01402   0.00000
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.01402
+  21        4PZ         0.00140  -0.00235   0.00000   0.00000   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.00830   0.00000
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.00830
+  24        5PZ         0.00016  -0.00001   0.00000   0.00000   0.00000
+  25        6XX         0.00005  -0.00008   0.00000   0.00000   0.00000
+  26        6YY         0.00005  -0.00008   0.00000   0.00000   0.00000
+  27        6ZZ        -0.00022   0.00041   0.00000   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000  -0.00120   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000  -0.00120
+  31 3   H  1S         -0.00250   0.00706   0.00000   0.00000   0.00000
+  32        2S         -0.00049   0.00161   0.00000   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00058   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00058
+  35        3PZ        -0.00030   0.00076   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+  16 2   C  1S          1.02245
+  17        2S         -0.04286   0.11936
+  18        3S         -0.05411   0.10310   0.10021
+  19        4PX         0.00000   0.00000   0.00000   0.17330
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.17330
+  21        4PZ         0.04143  -0.08154  -0.06880   0.00000   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.10264   0.00000
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.10264
+  24        5PZ         0.01374  -0.02587  -0.02573   0.00000   0.00000
+  25        6XX        -0.00060  -0.00370  -0.00326   0.00000   0.00000
+  26        6YY        -0.00060  -0.00370  -0.00326   0.00000   0.00000
+  27        6ZZ        -0.00709   0.00889   0.00669   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000  -0.01480   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000  -0.01480
+  31 3   H  1S          0.01675  -0.03819  -0.07524   0.00000   0.00000
+  32        2S          0.01171  -0.02283  -0.03120   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00712   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00712
+  35        3PZ        -0.00132   0.00081  -0.00321   0.00000   0.00000
+                          21        22        23        24        25
+  21        4PZ         0.05616
+  22        5PX         0.00000   0.06079
+  23        5PY         0.00000   0.00000   0.06079
+  24        5PZ         0.01717   0.00000   0.00000   0.00663
+  25        6XX         0.00249   0.00000   0.00000   0.00082   0.00012
+  26        6YY         0.00249   0.00000   0.00000   0.00082   0.00012
+  27        6ZZ        -0.00630   0.00000   0.00000  -0.00162  -0.00026
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000  -0.00877   0.00000   0.00000   0.00000
+  30        6YZ         0.00000   0.00000  -0.00877   0.00000   0.00000
+  31 3   H  1S          0.01900   0.00000   0.00000   0.02113   0.00156
+  32        2S          0.01371   0.00000   0.00000   0.00844   0.00080
+  33        3PX         0.00000   0.00422   0.00000   0.00000   0.00000
+  34        3PY         0.00000   0.00000   0.00422   0.00000   0.00000
+  35        3PZ        -0.00123   0.00000   0.00000   0.00101   0.00001
+                          26        27        28        29        30
+  26        6YY         0.00012
+  27        6ZZ        -0.00026   0.00078
+  28        6XY         0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.00126
+  30        6YZ         0.00000   0.00000   0.00000   0.00000   0.00126
+  31 3   H  1S          0.00156   0.00125   0.00000   0.00000   0.00000
+  32        2S          0.00080  -0.00060   0.00000   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000  -0.00061   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000  -0.00061
+  35        3PZ         0.00001   0.00045   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31 3   H  1S          0.17607
+  32        2S          0.05168   0.01639
+  33        3PX         0.00000   0.00000   0.00029
+  34        3PY         0.00000   0.00000   0.00000   0.00029
+  35        3PZ         0.01497   0.00397   0.00000   0.00000   0.00142
+    Full Mulliken population analysis:
+                           1         2         3         4         5
+   1 1   C  1S          2.06185
+   2        2S         -0.02158   0.28538
+   3        3S         -0.01905   0.16500   0.20342
+   4        4PX         0.00000   0.00000   0.00000   0.33638
+   5        4PY         0.00000   0.00000   0.00000   0.00000   0.33638
+   6        4PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        5PX         0.00000   0.00000   0.00000   0.11353   0.00000
+   8        5PY         0.00000   0.00000   0.00000   0.00000   0.11353
+   9        5PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        6XX        -0.00010  -0.00469  -0.00359   0.00000   0.00000
+  11        6YY        -0.00010  -0.00469  -0.00359   0.00000   0.00000
+  12        6ZZ        -0.00045   0.01012   0.00900   0.00000   0.00000
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        6YZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16 2   C  1S          0.00000  -0.00217  -0.00066   0.00000   0.00000
+  17        2S         -0.00250   0.03011   0.01098   0.00000   0.00000
+  18        3S         -0.00122   0.00514  -0.02955   0.00000   0.00000
+  19        4PX         0.00000   0.00000   0.00000   0.06059   0.00000
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.06059
+  21        4PZ        -0.00658   0.06513   0.00790   0.00000   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.05781   0.00000
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.05781
+  24        5PZ        -0.00295   0.02874  -0.00834   0.00000   0.00000
+  25        6XX         0.00001  -0.00053  -0.00007   0.00000   0.00000
+  26        6YY         0.00001  -0.00053  -0.00007   0.00000   0.00000
+  27        6ZZ        -0.00124   0.00691   0.00411   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.01082   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000   0.01082
+  31 3   H  1S         -0.00556   0.06792   0.11686   0.00000   0.00000
+  32        2S         -0.00142   0.01555   0.04804   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00335   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00335
+  35        3PZ        -0.00144   0.00987   0.00588   0.00000   0.00000
+                           6         7         8         9        10
+   6        4PZ         0.40418
+   7        5PX         0.00000   0.13602
+   8        5PY         0.00000   0.00000   0.13602
+   9        5PZ         0.01087   0.00000   0.00000   0.00131
+  10        6XX         0.00000   0.00000   0.00000   0.00000   0.00020
+  11        6YY         0.00000   0.00000   0.00000   0.00000   0.00007
+  12        6ZZ         0.00000   0.00000   0.00000   0.00000  -0.00014
+  13        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        6YZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16 2   C  1S         -0.00711   0.00000   0.00000   0.00012   0.00000
+  17        2S          0.06630   0.00000   0.00000   0.00389  -0.00042
+  18        3S          0.05077   0.00000   0.00000   0.00607  -0.00009
+  19        4PX         0.00000   0.06207   0.00000   0.00000   0.00000
+  20        4PY         0.00000   0.00000   0.06207   0.00000   0.00000
+  21        4PZ         0.09006   0.00000   0.00000   0.00044  -0.00089
+  22        5PX         0.00000   0.08729   0.00000   0.00000   0.00000
+  23        5PY         0.00000   0.00000   0.08729   0.00000   0.00000
+  24        5PZ         0.00781   0.00000   0.00000  -0.00064  -0.00067
+  25        6XX        -0.00132   0.00000   0.00000  -0.00014   0.00002
+  26        6YY        -0.00132   0.00000   0.00000  -0.00014   0.00001
+  27        6ZZ         0.00284   0.00000   0.00000   0.00000  -0.00010
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00450   0.00000   0.00000   0.00000
+  30        6YZ         0.00000   0.00000   0.00450   0.00000   0.00000
+  31 3   H  1S          0.12345   0.00000   0.00000   0.01187  -0.00096
+  32        2S          0.02327   0.00000   0.00000   0.00349  -0.00035
+  33        3PX         0.00000   0.00267   0.00000   0.00000   0.00000
+  34        3PY         0.00000   0.00000   0.00267   0.00000   0.00000
+  35        3PZ         0.00761   0.00000   0.00000   0.00001  -0.00012
+                          11        12        13        14        15
+  11        6YY         0.00020
+  12        6ZZ        -0.00014   0.00096
+  13        6XY         0.00000   0.00000   0.00000
+  14        6XZ         0.00000   0.00000   0.00000   0.00227
+  15        6YZ         0.00000   0.00000   0.00000   0.00000   0.00227
+  16 2   C  1S          0.00000   0.00040   0.00000   0.00000   0.00000
+  17        2S         -0.00042   0.00247   0.00000   0.00000   0.00000
+  18        3S         -0.00009  -0.00036   0.00000   0.00000   0.00000
+  19        4PX         0.00000   0.00000   0.00000   0.01040   0.00000
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.01040
+  21        4PZ        -0.00089   0.00292   0.00000   0.00000   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.00403   0.00000
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.00403
+  24        5PZ        -0.00067   0.00050   0.00000   0.00000   0.00000
+  25        6XX         0.00001  -0.00004   0.00000   0.00000   0.00000
+  26        6YY         0.00002  -0.00004   0.00000   0.00000   0.00000
+  27        6ZZ        -0.00010   0.00030   0.00000   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.00106   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000   0.00106
+  31 3   H  1S         -0.00096   0.00844   0.00000   0.00000   0.00000
+  32        2S         -0.00035   0.00152   0.00000   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000  -0.00054   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000  -0.00054
+  35        3PZ        -0.00012   0.00053   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+  16 2   C  1S          2.05845
+  17        2S         -0.02394   0.33561
+  18        3S         -0.02734   0.25923   0.34352
+  19        4PX         0.00000   0.00000   0.00000   0.34659
+  20        4PY         0.00000   0.00000   0.00000   0.00000   0.34659
+  21        4PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22        5PX         0.00000   0.00000   0.00000   0.10895   0.00000
+  23        5PY         0.00000   0.00000   0.00000   0.00000   0.10895
+  24        5PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  25        6XX        -0.00003  -0.00565  -0.00572   0.00000   0.00000
+  26        6YY        -0.00003  -0.00565  -0.00572   0.00000   0.00000
+  27        6ZZ        -0.00087   0.01737   0.01715   0.00000   0.00000
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  31 3   H  1S          0.00001  -0.00068  -0.01116   0.00000   0.00000
+  32        2S          0.00031  -0.00379  -0.01262   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00004   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00004
+  35        3PZ         0.00000   0.00002  -0.00054   0.00000   0.00000
+                          21        22        23        24        25
+  21        4PZ         0.38313
+  22        5PX         0.00000   0.12158
+  23        5PY         0.00000   0.00000   0.12158
+  24        5PZ         0.09528   0.00000   0.00000   0.09109
+  25        6XX         0.00000   0.00000   0.00000   0.00000   0.00026
+  26        6YY         0.00000   0.00000   0.00000   0.00000   0.00009
+  27        6ZZ         0.00000   0.00000   0.00000   0.00000  -0.00022
+  28        6XY         0.00000   0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  30        6YZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  31 3   H  1S         -0.00138   0.00000   0.00000  -0.01321   0.00002
+  32        2S         -0.00542   0.00000   0.00000  -0.01273   0.00014
+  33        3PX         0.00000   0.00043   0.00000   0.00000   0.00000
+  34        3PY         0.00000   0.00000   0.00043   0.00000   0.00000
+  35        3PZ         0.00007   0.00000   0.00000  -0.00034   0.00000
+                          26        27        28        29        30
+  26        6YY         0.00026
+  27        6ZZ        -0.00022   0.00252
+  28        6XY         0.00000   0.00000   0.00000
+  29        6XZ         0.00000   0.00000   0.00000   0.00253
+  30        6YZ         0.00000   0.00000   0.00000   0.00000   0.00253
+  31 3   H  1S          0.00002   0.00021   0.00000   0.00000   0.00000
+  32        2S          0.00014   0.00004   0.00000   0.00000   0.00000
+  33        3PX         0.00000   0.00000   0.00000   0.00001   0.00000
+  34        3PY         0.00000   0.00000   0.00000   0.00000   0.00001
+  35        3PZ         0.00000   0.00006   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31 3   H  1S          0.35504
+  32        2S          0.07249   0.03489
+  33        3PX         0.00000   0.00000   0.00059
+  34        3PY         0.00000   0.00000   0.00000   0.00059
+  35        3PZ         0.00000   0.00000   0.00000   0.00000   0.00285
+     Gross orbital populations:
+                         TOTAL     ALPHA     BETA      SPIN
+   1 1   C  1S          1.99768   0.99890   0.99878   0.00013
+   2        2S          0.65568   0.33903   0.31665   0.02238
+   3        3S          0.50626   0.25307   0.25318  -0.00011
+   4        4PX         0.58248   0.29124   0.29124   0.00000
+   5        4PY         0.58248   0.29124   0.29124   0.00000
+   6        4PZ         0.77742   0.40608   0.37134   0.03474
+   7        5PX         0.40609   0.20305   0.20305   0.00000
+   8        5PY         0.40609   0.20305   0.20305   0.00000
+   9        5PZ         0.03714   0.01808   0.01906  -0.00098
+  10        6XX        -0.01183  -0.00608  -0.00574  -0.00034
+  11        6YY        -0.01183  -0.00608  -0.00574  -0.00034
+  12        6ZZ         0.03599   0.01802   0.01797   0.00005
+  13        6XY         0.00000   0.00000   0.00000   0.00000
+  14        6XZ         0.01722   0.00861   0.00861   0.00000
+  15        6YZ         0.01722   0.00861   0.00861   0.00000
+  16 2   C  1S          1.99714   0.99887   0.99826   0.00061
+  17        2S          0.68292   0.42036   0.26256   0.15780
+  18        3S          0.58746   0.39533   0.19213   0.20320
+  19        4PX         0.58864   0.29432   0.29432   0.00000
+  20        4PY         0.58864   0.29432   0.29432   0.00000
+  21        4PZ         0.62975   0.51588   0.11387   0.40201
+  22        5PX         0.38009   0.19005   0.19005   0.00000
+  23        5PY         0.38009   0.19005   0.19005   0.00000
+  24        5PZ         0.18387   0.17617   0.00770   0.16848
+  25        6XX        -0.01317  -0.00757  -0.00560  -0.00197
+  26        6YY        -0.01317  -0.00757  -0.00560  -0.00197
+  27        6ZZ         0.04875   0.02984   0.01891   0.01094
+  28        6XY         0.00000   0.00000   0.00000   0.00000
+  29        6XZ         0.01893   0.00946   0.00946   0.00000
+  30        6YZ         0.01893   0.00946   0.00946   0.00000
+  31 3   H  1S          0.72241   0.36316   0.35925   0.00392
+  32        2S          0.16321   0.08234   0.08087   0.00146
+  33        3PX         0.00655   0.00328   0.00328   0.00000
+  34        3PY         0.00655   0.00328   0.00328   0.00000
+  35        3PZ         0.02433   0.01217   0.01216   0.00000
+          Condensed to atoms (all electrons):
+              1          2          3
+     1  C    4.634833   0.919243   0.444004
+     2  C    0.919243   5.219501  -0.059878
+     3  H    0.444004  -0.059878   0.538928
+ Mulliken atomic charges:
+              1
+     1  C    0.001920
+     2  C   -0.078866
+     3  H    0.076946
+ Sum of Mulliken charges=   0.00000
+ Atomic charges with hydrogens summed into heavy atoms:
+              1
+     1  C    0.078866
+     2  C   -0.078866
+     3  H    0.000000
+ Sum of Mulliken charges=   0.00000
+          Atomic-Atomic Spin Densities.
+              1          2          3
+     1  C    0.047428   0.007804   0.000296
+     2  C    0.007804   0.934598  -0.003317
+     3  H    0.000296  -0.003317   0.008408
+ Mulliken atomic spin densities:
+              1
+     1  C    0.055528
+     2  C    0.939085
+     3  H    0.005387
+ Sum of Mulliken spin densities=   1.00000
+ Electronic spatial extent (au):  <R**2>=    49.3885
+ Charge=     0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=     0.0000    Y=     0.0000    Z=    -0.7447  Tot=     0.7447
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=   -12.8334   YY=   -12.8334   ZZ=    -7.9380
+   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=    -1.6318   YY=    -1.6318   ZZ=     3.2636
+   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=     0.0000  YYY=     0.0000  ZZZ=    -4.5135  XYY=     0.0000
+  XXY=     0.0000  XXZ=    -0.5099  XZZ=     0.0000  YZZ=     0.0000
+  YYZ=    -0.5099  XYZ=     0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=   -14.6424 YYYY=   -14.6424 ZZZZ=   -35.5376 XXXY=     0.0000
+ XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
+ ZZZY=     0.0000 XXYY=    -4.8808 XXZZ=    -9.7271 YYZZ=    -9.7271
+ XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
+ N-N= 2.032531471843D+01 E-N=-2.179436435543D+02  KE= 7.596465821717D+01
+ Symmetry A1   KE= 7.166421322913D+01
+ Symmetry A2   KE= 1.251847281254D-51
+ Symmetry B1   KE= 2.150222494019D+00
+ Symmetry B2   KE= 2.150222494019D+00
+ Orbital energies and kinetic energies (alpha):
+                           1         2
+   1 (SG)--O          -11.28905  16.01354
+   2 (SG)--O          -11.26180  16.01327
+   3 (SG)--O           -1.02950   1.83829
+   4 (SG)--O           -0.73153   1.22284
+   5 (PI)--O           -0.41971   1.07511
+   6 (PI)--O           -0.41971   1.07511
+   7 (SG)--O           -0.18326   1.48833
+   8 (PI)--V            0.19537   1.00189
+   9 (PI)--V            0.19537   1.00189
+  10 (SG)--V            0.20534   0.59276
+  11 (SG)--V            0.42376   1.07678
+  12 (SG)--V            0.51778   1.13419
+  13 (PI)--V            0.64551   1.66542
+  14 (PI)--V            0.64551   1.66542
+  15 (SG)--V            0.75277   1.63015
+  16 (PI)--V            0.80367   2.26439
+  17 (PI)--V            0.80367   2.26439
+  18 (SG)--V            0.90360   1.65967
+  19 (DLTA)--V          1.23588   1.77278
+  20 (DLTA)--V          1.23588   1.77278
+  21 (SG)--V            1.26247   2.33402
+  22 (PI)--V            1.29170   1.95698
+  23 (PI)--V            1.29170   1.95698
+  24 (SG)--V            1.32557   2.50812
+  25 (DLTA)--V          1.66864   2.17626
+  26 (DLTA)--V          1.66864   2.17626
+  27 (PI)--V            1.81433   2.48590
+  28 (PI)--V            1.81433   2.48590
+  29 (SG)--V            2.00053   3.04043
+  30 (PI)--V            2.46174   3.22061
+  31 (PI)--V            2.46174   3.22061
+  32 (SG)--V            2.57219   5.01846
+  33 (SG)--V            2.63829   5.52949
+  34 (SG)--V            3.03059   6.90499
+  35 (SG)--V            4.61072   7.92694
+ Total kinetic energy from orbitals= 7.745298861090D+01
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.16226     182.41462      65.09007      60.84697
+     2  C(13)              0.83446     938.08691     334.73272     312.91211
+     3  H(1)               0.00270      12.06532       4.30521       4.02456
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom       -0.077447     -0.077447      0.154894
+     2   Atom       -0.421656     -0.421656      0.843311
+     3   Atom       -0.010356     -0.010356      0.020711
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+     2   Atom        0.000000      0.000000      0.000000
+     3   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa    -0.0774   -10.393    -3.708    -3.467  1.0000  0.0000  0.0000
+     1 C(13)  Bbb    -0.0774   -10.393    -3.708    -3.467  0.0000  1.0000  0.0000
+              Bcc     0.1549    20.785     7.417     6.933  0.0000  0.0000  1.0000
+ 
+              Baa    -0.4217   -56.582   -20.190   -18.874  1.0000  0.0000  0.0000
+     2 C(13)  Bbb    -0.4217   -56.582   -20.190   -18.874  0.0000  1.0000  0.0000
+              Bcc     0.8433   113.164    40.380    37.748  0.0000  0.0000  1.0000
+ 
+              Baa    -0.0104    -5.525    -1.972    -1.843  0.0000  1.0000  0.0000
+     3 H(1)   Bbb    -0.0104    -5.525    -1.972    -1.843  1.0000  0.0000  0.0000
+              Bcc     0.0207    11.051     3.943     3.686  0.0000  0.0000  1.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Sat Mar 28 08:02:19 2009, MaxMem=  104857600 cpu:       0.3
+ (Enter /usr/local/g03/l9999.exe)
+ 1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\28-Mar-2009\0\\#P CC-
+ PVDZ ROHF GFPRINT POP=FULL 6D 10F\\titre\\0,2\C,0,0.,0.,0.59801\C,0,0.
+ ,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State=2-SG\HF
+ =-76.1419687\RMSD=8.827e-05\Dipole=0.,0.,0.2930001\PG=C*V [C*(H1C1C1)]
+ \\@
+
+
+ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE
+ BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW
+ THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST,
+ EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS.
+   -- MAX PLANCK, 1931
+ Job cpu time:  0 days  0 hours  0 minutes  9.0 seconds.
+ File lengths (MBytes):  RWF=     13 Int=      0 D2E=      0 Chk=     11 Scr=      1
+ Normal termination of Gaussian 03 at Sat Mar 28 08:02:20 2009.