Index: tests/JobMarket/pre/BondFragment05.out
===================================================================
--- tests/JobMarket/pre/BondFragment05.out	(revision 004d5c87ea6293a9829cd1f88041c885baa3bb18)
+++ tests/JobMarket/pre/BondFragment05.out	(revision 004d5c87ea6293a9829cd1f88041c885baa3bb18)
@@ -0,0 +1,1083 @@
+
+                    MPQC: Massively Parallel Quantum Chemistry
+                                   Version 2.3.1
+
+  Machine:    i686-pc-linux-gnu
+  User:       heber@Atlas
+  Start Time: Sat Apr 21 15:46:58 2012
+
+  Using ProcMessageGrp for message passing (number of nodes = 1).
+  Using PthreadThreadGrp for threading (number of threads = 1).
+  Using ProcMemoryGrp for distributed shared memory.
+  Total number of processors = 1
+
+  Using IntegralV3 by default for molecular integrals evaluation
+
+  Reading file /home/heber/install/share/mpqc/2.3.1/atominfo.kv.
+  Reading file /home/heber/install/share/mpqc/2.3.1/basis/3-21g.kv.
+
+  CLSCF::init: total charge = 0
+
+  docc = [ 5 ]
+  nbasis = 17
+
+  Molecular formula CH4
+
+  MPQC options:
+    matrixkit     = <ReplSCMatrixKit>
+    filename      = BondFragment05
+    restart_file  = BondFragment05.ckpt
+    restart       = yes
+    checkpoint    = yes
+    savestate     = no
+    do_energy     = yes
+    do_gradient   = yes
+    optimize      = no
+    write_pdb     = no
+    print_mole    = yes
+    print_timings = yes
+
+  SCF::compute: energy accuracy = 1.0000000e-08
+
+  nuclear repulsion energy =   13.4351339107
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Starting from core Hamiltonian guess
+
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.01929
+  Minimum orthogonalization residual = 0.0337166
+  Beginning iterations.  Basis is 3-21G.
+                 14142 integrals
+  iter     1 energy =  -39.7763808688 delta = 1.97161e-01
+                 14163 integrals
+  iter     2 energy =  -39.9543165850 delta = 6.50960e-02
+                 14118 integrals
+  iter     3 energy =  -39.9740419017 delta = 2.35294e-02
+                 14163 integrals
+  iter     4 energy =  -39.9766943539 delta = 4.61466e-03
+                 14142 integrals
+  iter     5 energy =  -39.9767379195 delta = 1.46119e-03
+                 14163 integrals
+  iter     6 energy =  -39.9767391880 delta = 2.30999e-04
+                 14163 integrals
+  iter     7 energy =  -39.9767391933 delta = 1.67155e-05
+                 14112 integrals
+  iter     8 energy =  -39.9767391941 delta = 1.76495e-06
+                 14163 integrals
+  iter     9 energy =  -39.9767391934 delta = 9.76679e-08
+
+  HOMO is     5   A =  -0.542925
+  LUMO is     6   A =   0.294768
+
+  total scf energy =  -39.9767391934
+
+  SCF::compute: gradient accuracy = 1.0000000e-06
+
+  Total Gradient:
+       1   H   0.0041535097  -0.0029462546  -0.0000000000
+       2   H   0.0000015820   0.0029443792   0.0041658271
+       3   H   0.0000015820   0.0029443792  -0.0041658271
+       4   H  -0.0041892055  -0.0029738116   0.0000000000
+       5   C   0.0000325319   0.0000313078   0.0000000000
+
+  Value of the MolecularEnergy:  -39.9767391934
+
+
+  Gradient of the MolecularEnergy:
+      1    0.0041535097
+      2   -0.0029462546
+      3   -0.0000000000
+      4    0.0000015820
+      5    0.0029443792
+      6    0.0041658271
+      7    0.0000015820
+      8    0.0029443792
+      9   -0.0041658271
+     10   -0.0041892055
+     11   -0.0029738116
+     12    0.0000000000
+     13    0.0000325319
+     14    0.0000313078
+     15    0.0000000000
+
+  The external rank is 6
+  Computing molecular hessian from 19 displacements:
+  Starting at displacement: 0
+  Hessian options: 
+    displacement: 0.0100000000 bohr
+    gradient_accuracy: 0.0000100000 au
+    eliminate_cubic_terms: yes
+    only_totally_symmetric: no
+
+  Beginning displacement 0:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4351339107
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0192898770
+  Minimum orthogonalization residual = 0.0337165503
+  Beginning iterations.  Basis is 3-21G.
+                 14142 integrals
+  iter     1 energy =  -39.9767355158 delta = 2.05397e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767391931 delta = 1.86232e-06
+                 14163 integrals
+  iter     3 energy =  -39.9767391933 delta = 8.54118e-07
+                 14163 integrals
+  iter     4 energy =  -39.9767391933 delta = 2.56964e-07
+                 14163 integrals
+  iter     5 energy =  -39.9767391934 delta = 2.19283e-07
+                 14163 integrals
+  iter     6 energy =  -39.9767391934 delta = 1.28687e-07
+                 14163 integrals
+  iter     7 energy =  -39.9767391934 delta = 4.06740e-07
+
+  HOMO is     5   A =  -0.542925
+  LUMO is     6   A =   0.294768
+
+  total scf energy =  -39.9767391934
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0041535102  -0.0029462549  -0.0000000000
+       2   H   0.0000015820   0.0029443795   0.0041658276
+       3   H   0.0000015820   0.0029443795  -0.0041658276
+       4   H  -0.0041892060  -0.0029738119  -0.0000000000
+       5   C   0.0000325318   0.0000313077   0.0000000000
+
+  Beginning displacement 1:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4301890770
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0179465459
+  Minimum orthogonalization residual = 0.0337584407
+  Beginning iterations.  Basis is 3-21G.
+                 14134 integrals
+  iter     1 energy =  -39.9767109914 delta = 2.05365e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767136217 delta = 2.99229e-04
+                 14152 integrals
+  iter     3 energy =  -39.9767138962 delta = 6.98322e-05
+                 14163 integrals
+  iter     4 energy =  -39.9767139168 delta = 1.88046e-05
+                 14139 integrals
+  iter     5 energy =  -39.9767139194 delta = 6.46438e-06
+                 14121 integrals
+  iter     6 energy =  -39.9767139195 delta = 2.66959e-06
+
+  HOMO is     5   A =  -0.542319
+  LUMO is     6   A =   0.294653
+
+  total scf energy =  -39.9767139195
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0053370021  -0.0040422418  -0.0003906912
+       2   H  -0.0005787283   0.0036622175   0.0046021639
+       3   H  -0.0001664545   0.0023467624  -0.0031123112
+       4   H  -0.0042739347  -0.0027624403   0.0000205681
+       5   C  -0.0003178847   0.0007957022  -0.0011197295
+
+  Beginning displacement 2:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4289073304
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0175885380
+  Minimum orthogonalization residual = 0.0337703997
+  Beginning iterations.  Basis is 3-21G.
+                 14126 integrals
+  iter     1 energy =  -39.9766974797 delta = 2.05388e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767066059 delta = 4.96539e-04
+                 14139 integrals
+  iter     3 energy =  -39.9767076859 delta = 1.39236e-04
+                 14118 integrals
+  iter     4 energy =  -39.9767077831 delta = 5.09896e-05
+                 14163 integrals
+  iter     5 energy =  -39.9767077914 delta = 1.07680e-05
+                 14118 integrals
+  iter     6 energy =  -39.9767077914 delta = 1.58045e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767077915 delta = 1.16124e-07
+
+  HOMO is     5   A =  -0.541791
+  LUMO is     6   A =   0.294626
+
+  total scf energy =  -39.9767077915
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0035775972  -0.0032301304   0.0001646957
+       2   H   0.0000481407   0.0034632205   0.0043669549
+       3   H  -0.0004500538   0.0043367336  -0.0057663966
+       4   H  -0.0032874390  -0.0027436098  -0.0003289390
+       5   C   0.0001117550  -0.0018262138   0.0015636849
+
+  Beginning displacement 3:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4459305021
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0222356306
+  Minimum orthogonalization residual = 0.0336226689
+  Beginning iterations.  Basis is 3-21G.
+                 14142 integrals
+  iter     1 energy =  -39.9766982251 delta = 2.05514e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767437981 delta = 8.59638e-04
+                 14162 integrals
+  iter     3 energy =  -39.9767465394 delta = 2.51081e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767467919 delta = 7.24176e-05
+                 14154 integrals
+  iter     5 energy =  -39.9767468240 delta = 3.05122e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767468250 delta = 6.76635e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767468250 delta = 2.07109e-07
+
+  HOMO is     5   A =  -0.541439
+  LUMO is     6   A =   0.294996
+
+  total scf energy =  -39.9767468250
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0041882484  -0.0028089989   0.0006093403
+       2   H   0.0001991226   0.0038885020   0.0060629053
+       3   H  -0.0003602805   0.0015172915  -0.0020497798
+       4   H  -0.0026791928  -0.0016267618   0.0000462725
+       5   C  -0.0013478978  -0.0009700327  -0.0046687383
+
+  Beginning displacement 4:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4537152533
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0243672819
+  Minimum orthogonalization residual = 0.0335555340
+  Beginning iterations.  Basis is 3-21G.
+                 14142 integrals
+  iter     1 energy =  -39.9767579334 delta = 2.05454e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767789123 delta = 5.15893e-04
+                 14162 integrals
+  iter     3 energy =  -39.9767799679 delta = 1.49580e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767800626 delta = 4.69601e-05
+                 14157 integrals
+  iter     5 energy =  -39.9767800720 delta = 1.48766e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767800725 delta = 4.42961e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767800725 delta = 1.21086e-07
+
+  HOMO is     5   A =  -0.542427
+  LUMO is     6   A =   0.295171
+
+  total scf energy =  -39.9767800725
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0022045890  -0.0020209209  -0.0000674839
+       2   H  -0.0001031503   0.0032798777   0.0042624006
+       3   H   0.0002095212   0.0018166518  -0.0020181086
+       4   H  -0.0039247024  -0.0033170973   0.0002469223
+       5   C   0.0016137425   0.0002414887  -0.0024237304
+
+  Beginning displacement 5:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4522792997
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0239823425
+  Minimum orthogonalization residual = 0.0335683710
+  Beginning iterations.  Basis is 3-21G.
+                 14142 integrals
+  iter     1 energy =  -39.9767285630 delta = 2.05397e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767697785 delta = 7.78750e-04
+                 14163 integrals
+  iter     3 energy =  -39.9767723126 delta = 2.42359e-04
+                 14140 integrals
+  iter     4 energy =  -39.9767725529 delta = 9.40951e-05
+                 14163 integrals
+  iter     5 energy =  -39.9767725505 delta = 1.15834e-05
+                 14117 integrals
+  iter     6 energy =  -39.9767725506 delta = 1.85534e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767725507 delta = 1.70297e-07
+
+  HOMO is     5   A =  -0.541703
+  LUMO is     6   A =   0.295141
+
+  total scf energy =  -39.9767725507
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0034181276  -0.0020348895  -0.0002677935
+       2   H   0.0001951169   0.0020922726   0.0020324147
+       3   H  -0.0001674804   0.0034342594  -0.0048223664
+       4   H  -0.0032140062  -0.0019119276  -0.0006291877
+       5   C  -0.0002317580  -0.0015797149   0.0036869330
+
+  Beginning displacement 6:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4372595556
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0198721823
+  Minimum orthogonalization residual = 0.0336979683
+  Beginning iterations.  Basis is 3-21G.
+                 14134 integrals
+  iter     1 energy =  -39.9766953051 delta = 2.05304e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767189872 delta = 7.40842e-04
+                 14156 integrals
+  iter     3 energy =  -39.9767207707 delta = 2.12623e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767209300 delta = 5.99169e-05
+                 14146 integrals
+  iter     5 energy =  -39.9767209494 delta = 2.49257e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767209498 delta = 5.17092e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767209498 delta = 1.88777e-07
+
+  HOMO is     5   A =  -0.541314
+  LUMO is     6   A =   0.294806
+
+  total scf energy =  -39.9767209498
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0034505517  -0.0020035455   0.0000915498
+       2   H  -0.0002166579   0.0037733863   0.0049123710
+       3   H   0.0002222722   0.0045289266  -0.0053520643
+       4   H  -0.0024473880  -0.0013007232   0.0005237772
+       5   C  -0.0010087780  -0.0049980442  -0.0001756338
+
+  Beginning displacement 7:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4240858593
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0162748807
+  Minimum orthogonalization residual = 0.0338122981
+  Beginning iterations.  Basis is 3-21G.
+                 14126 integrals
+  iter     1 energy =  -39.9766627235 delta = 2.05313e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766898827 delta = 7.68302e-04
+                 14147 integrals
+  iter     3 energy =  -39.9766922234 delta = 2.23575e-04
+                 14163 integrals
+  iter     4 energy =  -39.9766924368 delta = 7.10287e-05
+                 14140 integrals
+  iter     5 energy =  -39.9766924597 delta = 2.38015e-05
+                 14163 integrals
+  iter     6 energy =  -39.9766924605 delta = 6.38682e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766924605 delta = 1.97460e-07
+
+  HOMO is     5   A =  -0.541740
+  LUMO is     6   A =   0.294520
+
+  total scf energy =  -39.9766924605
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0055733513  -0.0037016346   0.0003843709
+       2   H   0.0004852115   0.0037336639   0.0046184221
+       3   H   0.0000905717   0.0029412974  -0.0031321051
+       4   H  -0.0048704355  -0.0036137898  -0.0000097701
+       5   C  -0.0012786990   0.0006404631  -0.0018609177
+
+  Beginning displacement 8:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4253825762
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0166107376
+  Minimum orthogonalization residual = 0.0338002757
+  Beginning iterations.  Basis is 3-21G.
+                 14122 integrals
+  iter     1 energy =  -39.9766349237 delta = 2.05407e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766696174 delta = 8.54997e-04
+                 14146 integrals
+  iter     3 energy =  -39.9766727764 delta = 2.62374e-04
+                 14127 integrals
+  iter     4 energy =  -39.9766730693 delta = 1.00372e-04
+                 14163 integrals
+  iter     5 energy =  -39.9766730773 delta = 1.48856e-05
+                 14112 integrals
+  iter     6 energy =  -39.9766730780 delta = 2.37896e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766730776 delta = 2.16767e-07
+
+  HOMO is     5   A =  -0.541538
+  LUMO is     6   A =   0.294538
+
+  total scf energy =  -39.9766730776
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0016531902  -0.0009632651  -0.0000736265
+       2   H  -0.0001801320   0.0047191107   0.0063317893
+       3   H  -0.0002716836   0.0034004924  -0.0047151765
+       4   H  -0.0059377908  -0.0036688443  -0.0001696763
+       5   C   0.0047364161  -0.0034874936  -0.0013733100
+
+  Beginning displacement 9:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4399593862
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0206103507
+  Minimum orthogonalization residual = 0.0336742113
+  Beginning iterations.  Basis is 3-21G.
+                 14134 integrals
+  iter     1 energy =  -39.9766876539 delta = 2.05497e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767251399 delta = 8.14940e-04
+                 14156 integrals
+  iter     3 energy =  -39.9767276481 delta = 2.34549e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767278732 delta = 6.95283e-05
+                 14148 integrals
+  iter     5 energy =  -39.9767279000 delta = 2.65966e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767279010 delta = 6.69590e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767279010 delta = 1.86990e-07
+
+  HOMO is     5   A =  -0.541212
+  LUMO is     6   A =   0.294864
+
+  total scf energy =  -39.9767279010
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0028914812  -0.0024132455   0.0003539599
+       2   H  -0.0004163749   0.0017165367   0.0026844176
+       3   H  -0.0005897312   0.0027602818  -0.0036219768
+       4   H  -0.0065246518  -0.0042646831   0.0001884416
+       5   C   0.0046392767   0.0022011101   0.0003951576
+
+  Beginning displacement 10:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4400676239
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0206487119
+  Minimum orthogonalization residual = 0.0336726547
+  Beginning iterations.  Basis is 3-21G.
+                 14134 integrals
+  iter     1 energy =  -39.9767205596 delta = 2.05402e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767428589 delta = 6.76889e-04
+                 14157 integrals
+  iter     3 energy =  -39.9767445439 delta = 2.04703e-04
+                 14133 integrals
+  iter     4 energy =  -39.9767446894 delta = 7.32770e-05
+                 14163 integrals
+  iter     5 energy =  -39.9767446859 delta = 1.05957e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767446859 delta = 4.95180e-07
+                 14134 integrals
+  iter     7 energy =  -39.9767446859 delta = 1.17578e-07
+
+  HOMO is     5   A =  -0.542747
+  LUMO is     6   A =   0.294871
+
+  total scf energy =  -39.9767446859
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0029544588  -0.0018400453   0.0003910426
+       2   H   0.0005817024   0.0022247651   0.0037267084
+       3   H   0.0001705225   0.0035357206  -0.0052111521
+       4   H  -0.0041056775  -0.0031849900  -0.0000210973
+       5   C   0.0003989937  -0.0007354504   0.0011144984
+
+  Beginning displacement 11:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4413650679
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0209955564
+  Minimum orthogonalization residual = 0.0336622380
+  Beginning iterations.  Basis is 3-21G.
+                 14138 integrals
+  iter     1 energy =  -39.9767255267 delta = 2.05409e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767454458 delta = 4.97423e-04
+                 14148 integrals
+  iter     3 energy =  -39.9767465312 delta = 1.40270e-04
+                 14122 integrals
+  iter     4 energy =  -39.9767466314 delta = 5.14257e-05
+                 14163 integrals
+  iter     5 energy =  -39.9767466332 delta = 9.80386e-06
+                 14135 integrals
+  iter     6 energy =  -39.9767466334 delta = 2.21692e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767466334 delta = 1.01475e-07
+
+  HOMO is     5   A =  -0.542300
+  LUMO is     6   A =   0.294900
+
+  total scf energy =  -39.9767466334
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0047281617  -0.0026603618  -0.0001665577
+       2   H  -0.0000450381   0.0024261802   0.0039651367
+       3   H   0.0004486638   0.0015300111  -0.0025322332
+       4   H  -0.0050866685  -0.0032021475   0.0003318964
+       5   C  -0.0000451190   0.0019063180  -0.0015982421
+
+  Beginning displacement 12:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4244215775
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0163528049
+  Minimum orthogonalization residual = 0.0338093619
+  Beginning iterations.  Basis is 3-21G.
+                 14126 integrals
+  iter     1 energy =  -39.9766449293 delta = 2.05289e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766761591 delta = 8.51251e-04
+                 14148 integrals
+  iter     3 energy =  -39.9766788775 delta = 2.46963e-04
+                 14163 integrals
+  iter     4 energy =  -39.9766791308 delta = 7.40320e-05
+                 14143 integrals
+  iter     5 energy =  -39.9766791618 delta = 2.94804e-05
+                 14163 integrals
+  iter     6 energy =  -39.9766791628 delta = 6.89252e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766791628 delta = 2.31940e-07
+
+  HOMO is     5   A =  -0.541507
+  LUMO is     6   A =   0.294522
+
+  total scf energy =  -39.9766791628
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0041263671  -0.0030903388  -0.0006095705
+       2   H  -0.0001932101   0.0019671460   0.0022340009
+       3   H   0.0003664884   0.0043309480  -0.0062355916
+       4   H  -0.0056719877  -0.0043048277  -0.0000534140
+       5   C   0.0013723423   0.0010970726   0.0046645752
+
+  Beginning displacement 13:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4166290380
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0142240735
+  Minimum orthogonalization residual = 0.0338774652
+  Beginning iterations.  Basis is 3-21G.
+                 14126 integrals
+  iter     1 energy =  -39.9766566793 delta = 2.05343e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766633048 delta = 5.13419e-04
+                 14143 integrals
+  iter     3 energy =  -39.9766643557 delta = 1.48497e-04
+                 14163 integrals
+  iter     4 energy =  -39.9766644491 delta = 4.76259e-05
+                 14142 integrals
+  iter     5 energy =  -39.9766644582 delta = 1.41291e-05
+                 14163 integrals
+  iter     6 energy =  -39.9766644586 delta = 4.49466e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766644586 delta = 1.50410e-07
+
+  HOMO is     5   A =  -0.541535
+  LUMO is     6   A =   0.294354
+
+  total scf energy =  -39.9766644586
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0060751904  -0.0038484544   0.0000659894
+       2   H   0.0001055194   0.0026092913   0.0040673662
+       3   H  -0.0002078917   0.0040397180  -0.0062745127
+       4   H  -0.0044535515  -0.0026336244  -0.0002458492
+       5   C  -0.0015192665  -0.0001669305   0.0023870063
+
+  Beginning displacement 14:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4179484426
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0145927385
+  Minimum orthogonalization residual = 0.0338663937
+  Beginning iterations.  Basis is 3-21G.
+                 14122 integrals
+  iter     1 energy =  -39.9766386998 delta = 2.05404e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766619888 delta = 7.79893e-04
+                 14144 integrals
+  iter     3 energy =  -39.9766645080 delta = 2.40974e-04
+                 14125 integrals
+  iter     4 energy =  -39.9766647340 delta = 9.15864e-05
+                 14163 integrals
+  iter     5 energy =  -39.9766647442 delta = 1.22259e-05
+                 14119 integrals
+  iter     6 energy =  -39.9766647445 delta = 2.36889e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766647444 delta = 2.14260e-07
+
+  HOMO is     5   A =  -0.541493
+  LUMO is     6   A =   0.294384
+
+  total scf energy =  -39.9766647444
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0048827175  -0.0038577324   0.0002729280
+       2   H  -0.0001936374   0.0037649401   0.0062759558
+       3   H   0.0001687621   0.0024453578  -0.0034954570
+       4   H  -0.0051548130  -0.0040345732   0.0006368222
+       5   C   0.0002969708   0.0016820077  -0.0036902490
+
+  Beginning displacement 15:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4329914192
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0187048849
+  Minimum orthogonalization residual = 0.0337350252
+  Beginning iterations.  Basis is 3-21G.
+                 14138 integrals
+  iter     1 energy =  -39.9766778668 delta = 2.05496e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767049915 delta = 7.44059e-04
+                 14160 integrals
+  iter     3 energy =  -39.9767067855 delta = 2.14896e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767069449 delta = 5.83967e-05
+                 14150 integrals
+  iter     5 energy =  -39.9767069644 delta = 2.52020e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767069650 delta = 5.10895e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767069650 delta = 1.79873e-07
+
+  HOMO is     5   A =  -0.541225
+  LUMO is     6   A =   0.294712
+
+  total scf energy =  -39.9767069650
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0048484461  -0.0038878605  -0.0000941751
+       2   H   0.0002174316   0.0021080584   0.0034057075
+       3   H  -0.0002155318   0.0013546627  -0.0029547096
+       4   H  -0.0058844537  -0.0046245295  -0.0005338999
+       5   C   0.0010341078   0.0050496688   0.0001770770
+
+  Beginning displacement 16:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4461448270
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0223082668
+  Minimum orthogonalization residual = 0.0336208136
+  Beginning iterations.  Basis is 3-21G.
+                 14138 integrals
+  iter     1 energy =  -39.9767210155 delta = 2.05489e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767588986 delta = 7.72227e-04
+                 14156 integrals
+  iter     3 energy =  -39.9767612541 delta = 2.26484e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767614690 delta = 6.98473e-05
+                 14142 integrals
+  iter     5 energy =  -39.9767614929 delta = 2.51118e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767614939 delta = 6.30455e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767614939 delta = 1.81120e-07
+
+  HOMO is     5   A =  -0.542317
+  LUMO is     6   A =   0.295006
+
+  total scf energy =  -39.9767614939
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0027197928  -0.0021770264  -0.0003803830
+       2   H  -0.0004797773   0.0021545782   0.0037065234
+       3   H  -0.0000881586   0.0029427322  -0.0051988558
+       4   H  -0.0035034225  -0.0023316561   0.0000116478
+       5   C   0.0013515656  -0.0005886279   0.0018610676
+
+  Beginning displacement 17:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4450529835
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0219911257
+  Minimum orthogonalization residual = 0.0336296244
+  Beginning iterations.  Basis is 3-21G.
+                 14138 integrals
+  iter     1 energy =  -39.9766827460 delta = 2.05398e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767316534 delta = 8.48867e-04
+                 14160 integrals
+  iter     3 energy =  -39.9767348188 delta = 2.62437e-04
+                 14137 integrals
+  iter     4 energy =  -39.9767351175 delta = 1.02674e-04
+                 14163 integrals
+  iter     5 energy =  -39.9767351217 delta = 1.51360e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767351218 delta = 9.86249e-07
+                 14136 integrals
+  iter     7 energy =  -39.9767351218 delta = 1.88662e-07
+
+  HOMO is     5   A =  -0.541157
+  LUMO is     6   A =   0.294972
+
+  total scf energy =  -39.9767351218
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0065661517  -0.0048726592   0.0000744805
+       2   H   0.0001729096   0.0011367608   0.0019404410
+       3   H   0.0002716337   0.0024899079  -0.0036162565
+       4   H  -0.0024292110  -0.0022570851   0.0001685810
+       5   C  -0.0045814840   0.0035030756   0.0014327539
+
+  Beginning displacement 18:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4303180517
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0179738496
+  Minimum orthogonalization residual = 0.0337578915
+  Beginning iterations.  Basis is 3-21G.
+                 14130 integrals
+  iter     1 energy =  -39.9766612679 delta = 2.05305e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766954118 delta = 8.10437e-04
+                 14148 integrals
+  iter     3 energy =  -39.9766979150 delta = 2.31843e-04
+                 14163 integrals
+  iter     4 energy =  -39.9766981393 delta = 7.06584e-05
+                 14142 integrals
+  iter     5 energy =  -39.9766981655 delta = 2.57345e-05
+                 14163 integrals
+  iter     6 energy =  -39.9766981663 delta = 6.77757e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766981663 delta = 1.95630e-07
+
+  HOMO is     5   A =  -0.541557
+  LUMO is     6   A =   0.294652
+
+  total scf energy =  -39.9766981663
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0054062365  -0.0034650104  -0.0003580763
+       2   H   0.0004300275   0.0041641159   0.0056276951
+       3   H   0.0005973065   0.0031328645  -0.0047143187
+       4   H  -0.0017949030  -0.0016311033  -0.0001830972
+       5   C  -0.0046386675  -0.0022008666  -0.0003722030
+  The external rank is 6
+
+  Frequencies (cm-1; negative is imaginary):
+  A
+     1  3211.39
+     2  3211.26
+     3  3210.84
+     4  3123.67
+     5  1742.44
+     6  1742.41
+     7  1531.03
+     8  1531.00
+     9  1530.96
+
+  THERMODYNAMIC ANALYSIS:
+
+  Contributions to the nonelectronic enthalpy at 298.15 K:
+                     kJ/mol       kcal/mol
+    E0vib        =  124.6210      29.7851
+    Evib(T)      =    0.0433       0.0104
+    Erot(T)      =    3.7185       0.8887
+    Etrans(T)    =    3.7185       0.8887
+    PV(T)        =    2.4790       0.5925
+    Total nonelectronic enthalpy:
+    H_nonel(T)   =  134.5802      32.1655
+
+  Contributions to the entropy at 298.15 K and 1.0 atm:
+                     J/(mol*K)    cal/(mol*K)
+    S_trans(T,P) =  143.3501      34.2615
+    S_rot(T)     =   63.0024      15.0579
+    S_vib(T)     =    0.1645       0.0393
+    S_el         =    0.0000       0.0000
+    Total entropy:
+    S_total(T,P) =  206.5169      49.3587
+  
+  Various data used for thermodynamic analysis:
+  
+  Nonlinear molecule
+  Principal moments of inertia (amu*angstrom^2): 3.19308, 3.19317, 3.19329
+  Point group: c1
+  Order of point group: 1
+  Rotational symmetry number: 1
+  Rotational temperatures (K): 7.5959, 7.5956, 7.5954
+  Electronic degeneracy: 1
+
+  Function Parameters:
+    value_accuracy    = 5.116861e-08 (1.000000e-07)
+    gradient_accuracy = 5.116861e-06 (1.000000e-06)
+    hessian_accuracy  = 0.000000e+00 (1.000000e-04)
+
+  Molecule:
+    Molecular formula: CH4
+    molecule<Molecule>: (
+      symmetry = c1
+      unit = "angstrom"
+      {  n atoms                        geometry                     }={
+         1     H [    7.6699420790     5.6294114530     6.7800000000]
+         2     H [    6.7799884160     6.8880622910     7.6700000000]
+         3     H [    6.7799884160     6.8880622910     5.8900000000]
+         4     H [    5.8899884160     5.6293622910     6.7800000000]
+         5     C [    6.7799884160     6.2587622910     6.7800000000]
+      }
+    )
+    Atomic Masses:
+        1.00783    1.00783    1.00783    1.00783   12.00000
+
+  Electronic basis:
+    GaussianBasisSet:
+      nbasis = 17
+      nshell = 11
+      nprim  = 18
+      name = "3-21G"
+  SCF Parameters:
+    maxiter = 200
+    density_reset_frequency = 10
+    level_shift = 0.000000
+
+  CLSCF Parameters:
+    charge = 0.0000000000
+    ndocc = 5
+    docc = [ 5 ]
+
+                               CPU Wall
+mpqc:                         7.01 7.08
+  calc:                       0.38 0.38
+    compute gradient:         0.14 0.14
+      nuc rep:                -0.00 0.00
+      one electron gradient:  0.02 0.02
+      overlap gradient:       0.00 0.00
+      two electron gradient:  0.12 0.12
+        contribution:         0.10 0.10
+          start thread:       0.10 0.10
+          stop thread:        0.00 0.00
+        setup:                0.02 0.01
+    vector:                   0.24 0.24
+      density:                0.00 0.00
+      evals:                  0.01 0.01
+      extrap:                 0.01 0.01
+      fock:                   0.17 0.17
+        accum:                -0.00 0.00
+        ao_gmat:              0.16 0.16
+          start thread:       0.16 0.16
+          stop thread:        -0.00 0.00
+        init pmax:            -0.00 0.00
+        local data:           -0.00 0.00
+        setup:                0.00 0.00
+        sum:                  -0.00 0.00
+        symm:                 0.01 0.00
+  hessian:                    6.52 6.59
+    compute gradient:         2.64 2.66
+      nuc rep:                0.00 0.00
+      one electron gradient:  0.33 0.35
+      overlap gradient:       0.08 0.09
+      two electron gradient:  2.22 2.22
+        contribution:         1.94 1.96
+          start thread:       1.94 1.95
+          stop thread:        0.00 0.00
+        setup:                0.28 0.26
+    vector:                   3.83 3.87
+      density:                0.05 0.05
+      evals:                  0.17 0.12
+      extrap:                 0.16 0.14
+      fock:                   2.76 2.82
+        accum:                0.00 0.00
+        ao_gmat:              2.62 2.69
+          start thread:       2.62 2.67
+          stop thread:        0.00 0.00
+        init pmax:            0.00 0.01
+        local data:           0.04 0.04
+        setup:                0.02 0.01
+        sum:                  0.00 0.00
+        symm:                 0.04 0.06
+  input:                      0.10 0.10
+
+  End Time: Sat Apr 21 15:47:05 2012
+
