Index: tests/regression/Fragmentation/Automation/mpqc.cpp
===================================================================
--- tests/regression/Fragmentation/Automation/mpqc.cpp	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,55 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2012 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * \file mpqc.cpp
- *
- * This file is for a stand-in for mpqc that just prints an output file (.out) which
- * is assumed to be present under the same path as the given input file (.in).
- *
- *  Created on: Apr 19, 2012
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <fstream>
-#include <iostream>
-#include <string>
-
-int main(int argc, char **argv)
-{
-  // check arguments
-  if (argc < 2) {
-    std::cout << argv[0] << ": error: no molecule given" << std::endl;
-    return 134;
-  }
-  // read given file, first line contains output file
-  std::ifstream infile(argv[1]);
-  std::string outfilename;
-  getline(infile, outfilename);
-
-  // try to open file
-  std::ifstream file(outfilename.c_str());
-  if (file.good()) {
-    // print file's contents
-    std::string line;
-    while (getline(file,line))
-      std::cout << line << std::endl;
-
-    return 0;
-  } else {
-    std::cout << argv[0] << ": error: no output file found" << std::endl;
-    return 134;
-  }
-}
-
Index: tests/regression/Fragmentation/Automation/pre/BondFragment00.in
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragment00.in	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,27 +1,0 @@
-% Created by MoleCuilder
-mpqc: (
-	savestate = no
-	do_gradient = yes
-	mole<CLHF>: (
-		maxiter = 200
-		basis = $:basis
-		molecule = $:molecule
-	)
-	freq<MolecularFrequencies>: (
-		molecule=$:molecule
-	)
-)
-molecule<Molecule>: (
-	unit = angstrom
-	{ atoms geometry } = {
-		H [ 6.779907327	5.629325419	7.670000000 ]
-		H [ 6.779907327	5.629325419	5.890000000 ]
-		H [ 5.889953664	6.887976256	6.780000000 ]
-		H [ 7.669860991	6.887976256	6.780000000 ]
-		C [ 6.779907327	6.258625419	6.780000000 ]
-	}
-)
-basis<GaussianBasisSet>: (
-	name = "3-21G"
-	molecule = $:molecule
-)
Index: tests/regression/Fragmentation/Automation/pre/BondFragment00.out
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragment00.out	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,225 +1,0 @@
-
-                    MPQC: Massively Parallel Quantum Chemistry
-                                   Version 2.3.1
-
-  Machine:    i686-pc-linux-gnu
-  User:       heber@Atlas
-  Start Time: Sat Apr 21 15:46:29 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      = BondFragment00
-    restart_file  = BondFragment00.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 =   13.4353379528
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Starting from core Hamiltonian guess
-
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.01935
-  Minimum orthogonalization residual = 0.0337148
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.7763906363 delta = 1.97161e-01
-                 14163 integrals
-  iter     2 energy =  -39.9543190650 delta = 6.50954e-02
-                 14118 integrals
-  iter     3 energy =  -39.9740428221 delta = 2.35287e-02
-                 14163 integrals
-  iter     4 energy =  -39.9766949970 delta = 4.61447e-03
-                 14142 integrals
-  iter     5 energy =  -39.9767385598 delta = 1.46117e-03
-                 14163 integrals
-  iter     6 energy =  -39.9767398283 delta = 2.30994e-04
-                 14163 integrals
-  iter     7 energy =  -39.9767398336 delta = 1.67153e-05
-                 14112 integrals
-  iter     8 energy =  -39.9767398343 delta = 1.76494e-06
-                 14163 integrals
-  iter     9 energy =  -39.9767398336 delta = 9.76572e-08
-
-  HOMO is     5   A =  -0.542939
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767398336
-
-  SCF::compute: gradient accuracy = 1.0000000e-06
-
-  Total Gradient:
-       1   H   0.0000000000  -0.0029432715   0.0041658943
-       2   H   0.0000000000  -0.0029432715  -0.0041658943
-       3   H  -0.0041531263   0.0029465021  -0.0000000000
-       4   H   0.0041531267   0.0029465024  -0.0000000000
-       5   C  -0.0000000004  -0.0000064615   0.0000000000
-
-  Value of the MolecularEnergy:  -39.9767398336
-
-
-  Gradient of the MolecularEnergy:
-      1    0.0000000000
-      2   -0.0029432715
-      3    0.0041658943
-      4    0.0000000000
-      5   -0.0029432715
-      6   -0.0041658943
-      7   -0.0041531263
-      8    0.0029465021
-      9   -0.0000000000
-     10    0.0041531267
-     11    0.0029465024
-     12   -0.0000000000
-     13   -0.0000000004
-     14   -0.0000064615
-     15    0.0000000000
-
-  Computing molecular hessian from 19 displacements:
-  Starting at displacement: 19
-  Hessian options: 
-    displacement: 0.0100000000 bohr
-    gradient_accuracy: 0.0000100000 au
-    eliminate_cubic_terms: yes
-    only_totally_symmetric: no
-  The external rank is 6
-
-  Frequencies (cm-1; negative is imaginary):
-  A
-     1  3211.43
-     2  3211.34
-     3  3211.30
-     4  3123.86
-     5  1742.45
-     6  1742.41
-     7  1531.01
-     8  1530.99
-     9  1530.98
-
-  THERMODYNAMIC ANALYSIS:
-
-  Contributions to the nonelectronic enthalpy at 298.15 K:
-                     kJ/mol       kcal/mol
-    E0vib        =  124.6256      29.7862
-    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)   =  134.5848      32.1665
-
-  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)     =   63.0020      15.0578
-    S_vib(T)     =    0.1645       0.0393
-    S_el         =    0.0000       0.0000
-    Total entropy:
-    S_total(T,P) =  206.5166      49.3586
-  
-  Various data used for thermodynamic analysis:
-  
-  Nonlinear molecule
-  Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19303, 3.19319
-  Point group: c1
-  Order of point group: 1
-  Rotational symmetry number: 1
-  Rotational temperatures (K): 7.5960, 7.5960, 7.5956
-  Electronic degeneracy: 1
-
-  Function Parameters:
-    value_accuracy    = 3.716324e-09 (1.000000e-08)
-    gradient_accuracy = 3.716324e-07 (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 [    6.7799073270     5.6293254190     7.6700000000]
-         2     H [    6.7799073270     5.6293254190     5.8900000000]
-         3     H [    5.8899536640     6.8879762560     6.7800000000]
-         4     H [    7.6698609910     6.8879762560     6.7800000000]
-         5     C [    6.7799073270     6.2586254190     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:                         0.48 0.49
-  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:                0.01 0.01
-    vector:                   0.24 0.24
-      density:                0.00 0.00
-      evals:                  0.00 0.01
-      extrap:                 0.02 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:                    0.00 0.00
-  input:                      0.09 0.10
-
-  End Time: Sat Apr 21 15:46:30 2012
-
Index: tests/regression/Fragmentation/Automation/pre/BondFragment01.out
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragment01.out	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,1083 +1,0 @@
-
-                    MPQC: Massively Parallel Quantum Chemistry
-                                   Version 2.3.1
-
-  Machine:    i686-pc-linux-gnu
-  User:       heber@Atlas
-  Start Time: Sat Apr 21 15:46:30 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      = BondFragment01
-    restart_file  = BondFragment01.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 =   13.4353379522
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Starting from core Hamiltonian guess
-
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.01935
-  Minimum orthogonalization residual = 0.0337148
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.7763906372 delta = 1.97161e-01
-                 14163 integrals
-  iter     2 energy =  -39.9543190655 delta = 6.50954e-02
-                 14118 integrals
-  iter     3 energy =  -39.9740428226 delta = 2.35287e-02
-                 14163 integrals
-  iter     4 energy =  -39.9766949974 delta = 4.61447e-03
-                 14142 integrals
-  iter     5 energy =  -39.9767385603 delta = 1.46117e-03
-                 14163 integrals
-  iter     6 energy =  -39.9767398287 delta = 2.30994e-04
-                 14163 integrals
-  iter     7 energy =  -39.9767398340 delta = 1.67153e-05
-                 14112 integrals
-  iter     8 energy =  -39.9767398348 delta = 1.76494e-06
-                 14163 integrals
-  iter     9 energy =  -39.9767398341 delta = 9.76570e-08
-
-  HOMO is     5   A =  -0.542942
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767398341
-
-  SCF::compute: gradient accuracy = 1.0000000e-06
-
-  Total Gradient:
-       1   H   0.0041554983  -0.0029446206  -0.0000000000
-       2   H  -0.0000012184   0.0029423768   0.0041660062
-       3   H  -0.0000012184   0.0029423768  -0.0041660062
-       4   H  -0.0041557279  -0.0029428245  -0.0000000000
-       5   C   0.0000026663   0.0000026916   0.0000000000
-
-  Value of the MolecularEnergy:  -39.9767398341
-
-
-  Gradient of the MolecularEnergy:
-      1    0.0041554983
-      2   -0.0029446206
-      3   -0.0000000000
-      4   -0.0000012184
-      5    0.0029423768
-      6    0.0041660062
-      7   -0.0000012184
-      8    0.0029423768
-      9   -0.0041660062
-     10   -0.0041557279
-     11   -0.0029428245
-     12   -0.0000000000
-     13    0.0000026663
-     14    0.0000026916
-     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 =   13.4353379522
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0193456831
-  Minimum orthogonalization residual = 0.0337147792
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767361553 delta = 2.05397e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767398338 delta = 1.86299e-06
-                 14163 integrals
-  iter     3 energy =  -39.9767398340 delta = 8.54426e-07
-                 14163 integrals
-  iter     4 energy =  -39.9767398340 delta = 2.57059e-07
-                 14163 integrals
-  iter     5 energy =  -39.9767398340 delta = 2.19361e-07
-                 14163 integrals
-  iter     6 energy =  -39.9767398341 delta = 1.28730e-07
-                 14163 integrals
-  iter     7 energy =  -39.9767398341 delta = 4.06888e-07
-
-  HOMO is     5   A =  -0.542942
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767398341
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0041554988  -0.0029446210   0.0000000000
-       2   H  -0.0000012184   0.0029423771   0.0041660067
-       3   H  -0.0000012184   0.0029423771  -0.0041660067
-       4   H  -0.0041557284  -0.0029428249  -0.0000000000
-       5   C   0.0000026663   0.0000026916   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 =   13.4347212466
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0191848933
-  Minimum orthogonalization residual = 0.0337192992
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9767255653 delta = 2.05394e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767278807 delta = 2.80267e-04
-                 14152 integrals
-  iter     3 energy =  -39.9767281582 delta = 7.06676e-05
-                 14163 integrals
-  iter     4 energy =  -39.9767281788 delta = 2.23122e-05
-                 14138 integrals
-  iter     5 energy =  -39.9767281797 delta = 5.26207e-06
-                 14163 integrals
-  iter     6 energy =  -39.9767281798 delta = 8.28725e-07
-
-  HOMO is     5   A =  -0.542241
-  LUMO is     6   A =   0.294753
-
-  total scf energy =  -39.9767281798
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0039792521  -0.0019565260   0.0000660186
-       2   H   0.0003295138   0.0021778069   0.0032686900
-       3   H   0.0002726867   0.0032355961  -0.0046913539
-       4   H  -0.0055176599  -0.0034663829   0.0000068534
-       5   C   0.0009362073   0.0000095059   0.0013497918
-
-  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 =   13.4391278397
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0203860235
-  Minimum orthogonalization residual = 0.0336822481
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767093857 delta = 2.05428e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767259353 delta = 5.44812e-04
-                 14158 integrals
-  iter     3 energy =  -39.9767270064 delta = 1.63697e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767270933 delta = 5.40631e-05
-                 14141 integrals
-  iter     5 energy =  -39.9767270976 delta = 9.87995e-06
-                 14163 integrals
-  iter     6 energy =  -39.9767270979 delta = 3.62122e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767270979 delta = 1.25480e-07
-
-  HOMO is     5   A =  -0.541030
-  LUMO is     6   A =   0.294849
-
-  total scf energy =  -39.9767270979
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0030300149  -0.0020545908  -0.0003104922
-       2   H  -0.0001597323   0.0028831289   0.0026529131
-       3   H  -0.0002674330   0.0046374411  -0.0058482281
-       4   H  -0.0038822711  -0.0023563801  -0.0004154482
-       5   C   0.0012794215  -0.0031095991   0.0039212555
-
-  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 =   13.4416959250
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0210785456
-  Minimum orthogonalization residual = 0.0336589036
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9766838432 delta = 2.05422e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767316561 delta = 9.07969e-04
-                 14154 integrals
-  iter     3 energy =  -39.9767349611 delta = 2.84514e-04
-                 14128 integrals
-  iter     4 energy =  -39.9767352600 delta = 1.09529e-04
-                 14163 integrals
-  iter     5 energy =  -39.9767352648 delta = 1.12946e-05
-                 14137 integrals
-  iter     6 energy =  -39.9767352653 delta = 3.81891e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767352652 delta = 1.99634e-07
-
-  HOMO is     5   A =  -0.541730
-  LUMO is     6   A =   0.294902
-
-  total scf energy =  -39.9767352652
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0053829067  -0.0041806987   0.0004143524
-       2   H   0.0002669158   0.0008254331   0.0015183956
-       3   H  -0.0003544480   0.0027315710  -0.0040215087
-       4   H  -0.0043413609  -0.0033813365  -0.0002129497
-       5   C  -0.0009540136   0.0040050311   0.0023017104
-
-  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 =   13.4365178246
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0196730039
-  Minimum orthogonalization residual = 0.0337042567
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766902492 delta = 2.05368e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767254223 delta = 7.46595e-04
-                 14153 integrals
-  iter     3 energy =  -39.9767277818 delta = 2.22842e-04
-                 14134 integrals
-  iter     4 energy =  -39.9767279967 delta = 8.19233e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767280042 delta = 1.36245e-05
-                 14146 integrals
-  iter     6 energy =  -39.9767280048 delta = 5.19920e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767280048 delta = 1.75042e-07
-
-  HOMO is     5   A =  -0.541820
-  LUMO is     6   A =   0.294793
-
-  total scf energy =  -39.9767280048
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0038609554  -0.0025306811  -0.0001106426
-       2   H   0.0004837001   0.0029854939   0.0043442342
-       3   H  -0.0000864521   0.0035290422  -0.0059129348
-       4   H  -0.0026879188  -0.0019802547  -0.0006763351
-       5   C  -0.0015702846  -0.0020036003   0.0023556784
-
-  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 =   13.4507448575
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0235568376
-  Minimum orthogonalization residual = 0.0335815255
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767468625 delta = 2.05495e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767641176 delta = 5.34112e-04
-                 14158 integrals
-  iter     3 energy =  -39.9767649518 delta = 1.44056e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767650331 delta = 3.55458e-05
-                 14162 integrals
-  iter     5 energy =  -39.9767650433 delta = 1.78314e-05
-                 14121 integrals
-  iter     6 energy =  -39.9767650436 delta = 4.07103e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767650437 delta = 1.28207e-07
-
-  HOMO is     5   A =  -0.541704
-  LUMO is     6   A =   0.295105
-
-  total scf energy =  -39.9767650437
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0047705752  -0.0032569541  -0.0003332919
-       2   H   0.0001713281   0.0019706736   0.0026228603
-       3   H   0.0007282611   0.0031701907  -0.0044297060
-       4   H  -0.0016532149  -0.0016834050   0.0002192715
-       5   C  -0.0040169494  -0.0002005052   0.0019208662
-
-  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 =   13.4261016073
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0168227763
-  Minimum orthogonalization residual = 0.0337945787
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766531338 delta = 2.05241e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766954046 delta = 9.26315e-04
-                 14142 integrals
-  iter     3 energy =  -39.9766982811 delta = 2.55610e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766985586 delta = 6.71533e-05
-                 14149 integrals
-  iter     5 energy =  -39.9766985988 delta = 3.46602e-05
-                 14120 integrals
-  iter     6 energy =  -39.9766985985 delta = 7.63854e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766985999 delta = 2.20923e-07
-
-  HOMO is     5   A =  -0.541838
-  LUMO is     6   A =   0.294563
-
-  total scf energy =  -39.9766985999
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0034981283  -0.0029501614  -0.0000516965
-       2   H   0.0002948524   0.0031481973   0.0040120922
-       3   H   0.0001734869   0.0031941021  -0.0043023237
-       4   H  -0.0057075850  -0.0048512563  -0.0001753258
-       5   C   0.0017411174   0.0014591183   0.0005172538
-
-  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 =   13.4558981734
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0249601542
-  Minimum orthogonalization residual = 0.0335361887
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767396925 delta = 2.05600e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767735883 delta = 9.05096e-04
-                 14156 integrals
-  iter     3 energy =  -39.9767755066 delta = 2.31535e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767757281 delta = 5.19395e-05
-                 14161 integrals
-  iter     5 energy =  -39.9767757482 delta = 2.68146e-05
-                 14133 integrals
-  iter     6 energy =  -39.9767757492 delta = 5.89328e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767757490 delta = 2.10091e-07
-
-  HOMO is     5   A =  -0.542231
-  LUMO is     6   A =   0.295215
-
-  total scf energy =  -39.9767757490
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0005847482  -0.0006729769   0.0002510905
-       2   H  -0.0002084677   0.0026910965   0.0041241505
-       3   H  -0.0002813208   0.0026469515  -0.0036234043
-       4   H  -0.0044146595  -0.0030393356   0.0001829728
-       5   C   0.0043196998  -0.0016257355  -0.0009348095
-
-  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 =   13.4516547827
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0238054643
-  Minimum orthogonalization residual = 0.0335720630
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767265609 delta = 2.05378e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767681113 delta = 7.57787e-04
-                 14153 integrals
-  iter     3 energy =  -39.9767705791 delta = 2.23263e-04
-                 14135 integrals
-  iter     4 energy =  -39.9767708087 delta = 8.29282e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767708151 delta = 1.34837e-05
-                 14149 integrals
-  iter     6 energy =  -39.9767708157 delta = 5.01297e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767708157 delta = 1.73226e-07
-
-  HOMO is     5   A =  -0.542617
-  LUMO is     6   A =   0.295122
-
-  total scf energy =  -39.9767708157
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0043448857  -0.0030244222  -0.0001561705
-       2   H   0.0001356501   0.0028216303   0.0037294024
-       3   H  -0.0000246094   0.0006953299  -0.0011901844
-       4   H  -0.0042951510  -0.0030678971  -0.0003165905
-       5   C  -0.0001607754   0.0025753591  -0.0020664569
-
-  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 =   13.4342301281
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0190421452
-  Minimum orthogonalization residual = 0.0337248304
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766658896 delta = 2.05289e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767060623 delta = 8.65696e-04
-                 14152 integrals
-  iter     3 energy =  -39.9767088152 delta = 2.47010e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767090694 delta = 7.22919e-05
-                 14145 integrals
-  iter     5 energy =  -39.9767091017 delta = 2.98480e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767091027 delta = 7.05818e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767091027 delta = 2.11121e-07
-
-  HOMO is     5   A =  -0.541349
-  LUMO is     6   A =   0.294740
-
-  total scf energy =  -39.9767091027
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0038371495  -0.0030829629  -0.0006550092
-       2   H  -0.0005354125   0.0013326485   0.0022160455
-       3   H  -0.0000311556   0.0028129203  -0.0051170070
-       4   H  -0.0059691807  -0.0041863307  -0.0001473785
-       5   C   0.0026985993   0.0031237248   0.0037033492
-
-  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 =   13.4359366394
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0195175524
-  Minimum orthogonalization residual = 0.0337087406
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766868090 delta = 2.05413e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767286294 delta = 8.04076e-04
-                 14153 integrals
-  iter     3 energy =  -39.9767315439 delta = 2.48014e-04
-                 14138 integrals
-  iter     4 energy =  -39.9767318209 delta = 9.65445e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767318259 delta = 1.36224e-05
-                 14134 integrals
-  iter     6 energy =  -39.9767318262 delta = 2.95990e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767318262 delta = 1.88020e-07
-
-  HOMO is     5   A =  -0.542495
-  LUMO is     6   A =   0.294780
-
-  total scf energy =  -39.9767318262
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0043278517  -0.0039341508  -0.0000647044
-       2   H  -0.0003322501   0.0037003484   0.0050552752
-       3   H  -0.0002731427   0.0026471737  -0.0036379950
-       4   H  -0.0027836750  -0.0024103124  -0.0000079254
-       5   C  -0.0009387839  -0.0000030589  -0.0013446505
-
-  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 =   13.4314695916
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0182916175
-  Minimum orthogonalization residual = 0.0337487135
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9766851366 delta = 2.05369e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767017515 delta = 5.46311e-04
-                 14157 integrals
-  iter     3 energy =  -39.9767028070 delta = 1.61184e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767028942 delta = 5.41388e-05
-                 14138 integrals
-  iter     5 energy =  -39.9767028988 delta = 9.61342e-06
-                 14163 integrals
-  iter     6 energy =  -39.9767028986 delta = 3.54509e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767028986 delta = 1.26360e-07
-
-  HOMO is     5   A =  -0.541498
-  LUMO is     6   A =   0.294681
-
-  total scf energy =  -39.9767028986
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0052630825  -0.0038266142   0.0003172329
-       2   H   0.0001582431   0.0029933564   0.0056864580
-       3   H   0.0002580962   0.0012163612  -0.0024239230
-       4   H  -0.0044340575  -0.0035360471   0.0004200760
-       5   C  -0.0012453643   0.0031529437  -0.0039998439
-
-  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 =   13.4290798383
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0176280469
-  Minimum orthogonalization residual = 0.0337684112
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766557094 delta = 2.05386e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766924854 delta = 9.03413e-04
-                 14144 integrals
-  iter     3 energy =  -39.9766957894 delta = 2.84090e-04
-                 14122 integrals
-  iter     4 energy =  -39.9766960872 delta = 1.09630e-04
-                 14163 integrals
-  iter     5 energy =  -39.9766960918 delta = 1.19079e-05
-                 14122 integrals
-  iter     6 energy =  -39.9766960920 delta = 2.95860e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766960921 delta = 2.25298e-07
-
-  HOMO is     5   A =  -0.541365
-  LUMO is     6   A =   0.294624
-
-  total scf energy =  -39.9766960921
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0029021434  -0.0016953402  -0.0004117011
-       2   H  -0.0002746038   0.0050075154   0.0067269375
-       3   H   0.0003539306   0.0031524692  -0.0043125877
-       4   H  -0.0039711367  -0.0025062831   0.0002109958
-       5   C   0.0009896665  -0.0039583612  -0.0022136444
-
-  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 =   13.4341267756
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0190188892
-  Minimum orthogonalization residual = 0.0337250353
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766865683 delta = 2.05433e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767179978 delta = 7.46941e-04
-                 14150 integrals
-  iter     3 energy =  -39.9767203574 delta = 2.23364e-04
-                 14130 integrals
-  iter     4 energy =  -39.9767205697 delta = 8.05973e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767205802 delta = 1.43090e-05
-                 14133 integrals
-  iter     6 energy =  -39.9767205808 delta = 5.28428e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767205808 delta = 1.77679e-07
-
-  HOMO is     5   A =  -0.541654
-  LUMO is     6   A =   0.294740
-
-  total scf energy =  -39.9767205808
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0044508521  -0.0033607267   0.0001122220
-       2   H  -0.0004853649   0.0029021304   0.0039887602
-       3   H   0.0000839946   0.0023314726  -0.0023966049
-       4   H  -0.0056055927  -0.0038915783   0.0006858856
-       5   C   0.0015561109   0.0020187019  -0.0023902630
-
-  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 =   13.4199476852
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0151338440
-  Minimum orthogonalization residual = 0.0338488612
-  Beginning iterations.  Basis is 3-21G.
-                 14122 integrals
-  iter     1 energy =  -39.9766686861 delta = 2.05303e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766680871 delta = 5.32963e-04
-                 14141 integrals
-  iter     3 energy =  -39.9766689098 delta = 1.40151e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766689878 delta = 3.66124e-05
-                 14143 integrals
-  iter     5 energy =  -39.9766689978 delta = 1.67390e-05
-                 14116 integrals
-  iter     6 energy =  -39.9766689984 delta = 4.29296e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766689981 delta = 1.81646e-07
-
-  HOMO is     5   A =  -0.541232
-  LUMO is     6   A =   0.294427
-
-  total scf energy =  -39.9766689981
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0035353482  -0.0026268758   0.0003309804
-       2   H  -0.0001793942   0.0038993166   0.0056891139
-       3   H  -0.0007271269   0.0027206766  -0.0039085743
-       4   H  -0.0066064501  -0.0041525375  -0.0002209377
-       5   C   0.0039776231   0.0001594200  -0.0018905823
-
-  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 =   13.4445820677
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0218771537
-  Minimum orthogonalization residual = 0.0336341499
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767074348 delta = 2.05564e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767530964 delta = 9.38938e-04
-                 14144 integrals
-  iter     3 energy =  -39.9767559711 delta = 2.58514e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767562559 delta = 6.63745e-05
-                 14152 integrals
-  iter     5 energy =  -39.9767562958 delta = 3.46909e-05
-                 14121 integrals
-  iter     6 energy =  -39.9767562986 delta = 7.60661e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767562972 delta = 2.18240e-07
-
-  HOMO is     5   A =  -0.542381
-  LUMO is     6   A =   0.294971
-
-  total scf energy =  -39.9767562972
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0048153227  -0.0029377476   0.0000517799
-       2   H  -0.0003000357   0.0027349175   0.0043194585
-       3   H  -0.0001766291   0.0026900540  -0.0040295815
-       4   H  -0.0025604115  -0.0010140380   0.0001728600
-       5   C  -0.0017782464  -0.0014731859  -0.0005145169
-
-  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 =   13.4149228619
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0137535029
-  Minimum orthogonalization residual = 0.0338918859
-  Beginning iterations.  Basis is 3-21G.
-                 14118 integrals
-  iter     1 energy =  -39.9766339497 delta = 2.05205e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766462354 delta = 8.90620e-04
-                 14137 integrals
-  iter     3 energy =  -39.9766481457 delta = 2.25366e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766483560 delta = 5.29140e-05
-                 14142 integrals
-  iter     5 energy =  -39.9766483764 delta = 2.62161e-05
-                 14120 integrals
-  iter     6 energy =  -39.9766483771 delta = 6.22429e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766483769 delta = 2.63598e-07
-
-  HOMO is     5   A =  -0.541023
-  LUMO is     6   A =   0.294312
-
-  total scf energy =  -39.9766483769
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0076034363  -0.0051198592  -0.0002591238
-       2   H   0.0002060760   0.0031956844   0.0042102089
-       3   H   0.0002787058   0.0032396567  -0.0047096993
-       4   H  -0.0038964319  -0.0028451680  -0.0001820561
-       5   C  -0.0041917861   0.0015296860   0.0009406704
-
-  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 =   13.4191606796
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0149186222
-  Minimum orthogonalization residual = 0.0338541034
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766328570 delta = 2.05423e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766668566 delta = 7.56768e-04
-                 14150 integrals
-  iter     3 energy =  -39.9766693226 delta = 2.24388e-04
-                 14131 integrals
-  iter     4 energy =  -39.9766695459 delta = 8.16347e-05
-                 14163 integrals
-  iter     5 energy =  -39.9766695556 delta = 1.39607e-05
-                 14131 integrals
-  iter     6 energy =  -39.9766695562 delta = 5.28273e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766695563 delta = 1.76198e-07
-
-  HOMO is     5   A =  -0.541789
-  LUMO is     6   A =   0.294405
-
-  total scf energy =  -39.9766695563
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0039655264  -0.0028643995   0.0001557396
-       2   H  -0.0001387299   0.0030616677   0.0046020430
-       3   H   0.0000216412   0.0051270176  -0.0070466520
-       4   H  -0.0040162093  -0.0028175747   0.0003159192
-       5   C   0.0001677716  -0.0025067111   0.0019729502
-
-  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 =   13.4364021169
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0196359338
-  Minimum orthogonalization residual = 0.0337059623
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766731812 delta = 2.05512e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767129431 delta = 8.64612e-04
-                 14156 integrals
-  iter     3 energy =  -39.9767157076 delta = 2.50130e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767159623 delta = 7.11659e-05
-                 14149 integrals
-  iter     5 energy =  -39.9767159952 delta = 3.06366e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767159964 delta = 6.99971e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767159964 delta = 2.06028e-07
-
-  HOMO is     5   A =  -0.540929
-  LUMO is     6   A =   0.294788
-
-  total scf energy =  -39.9767159964
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0044852699  -0.0028132563   0.0006534135
-       2   H   0.0005457802   0.0045175314   0.0060595519
-       3   H   0.0000295824   0.0030705488  -0.0032243186
-       4   H  -0.0022986244  -0.0016705160   0.0001401124
-       5   C  -0.0027620081  -0.0031043078  -0.0036287593
-  The external rank is 6
-
-  Frequencies (cm-1; negative is imaginary):
-  A
-     1  3211.48
-     2  3211.39
-     3  3211.31
-     4  3124.02
-     5  1742.41
-     6  1742.39
-     7  1531.00
-     8  1530.98
-     9  1530.95
-
-  THERMODYNAMIC ANALYSIS:
-
-  Contributions to the nonelectronic enthalpy at 298.15 K:
-                     kJ/mol       kcal/mol
-    E0vib        =  124.6265      29.7864
-    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)   =  134.5857      32.1668
-
-  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)     =   63.0020      15.0578
-    S_vib(T)     =    0.1645       0.0393
-    S_el         =    0.0000       0.0000
-    Total entropy:
-    S_total(T,P) =  206.5166      49.3586
-  
-  Various data used for thermodynamic analysis:
-  
-  Nonlinear molecule
-  Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315
-  Point group: c1
-  Order of point group: 1
-  Rotational symmetry number: 1
-  Rotational temperatures (K): 7.5960, 7.5959, 7.5957
-  Electronic degeneracy: 1
-
-  Function Parameters:
-    value_accuracy    = 5.381993e-08 (1.000000e-07)
-    gradient_accuracy = 5.381993e-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 [    7.6699025500     5.6293338150     6.7800000000]
-         2     H [    6.7799488870     6.8879846520     7.6700000000]
-         3     H [    6.7799488870     6.8879846520     5.8900000000]
-         4     H [    5.8899714750     5.6293673980     6.7800000000]
-         5     C [    6.7799488870     6.2586846520     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 7.17
-  calc:                       0.39 0.39
-    compute gradient:         0.14 0.15
-      nuc rep:                -0.00 0.00
-      one electron gradient:  0.02 0.02
-      overlap gradient:       0.00 0.00
-      two electron gradient:  0.12 0.13
-        contribution:         0.11 0.11
-          start thread:       0.11 0.11
-          stop thread:        -0.00 0.00
-        setup:                0.01 0.01
-    vector:                   0.24 0.24
-      density:                0.00 0.00
-      evals:                  0.01 0.01
-      extrap:                 0.00 0.01
-      fock:                   0.18 0.17
-        accum:                -0.00 0.00
-        ao_gmat:              0.17 0.16
-          start thread:       0.17 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:                 -0.00 0.00
-  hessian:                    6.52 6.68
-    compute gradient:         2.66 2.80
-      nuc rep:                0.00 0.00
-      one electron gradient:  0.34 0.38
-      overlap gradient:       0.09 0.10
-      two electron gradient:  2.23 2.33
-        contribution:         1.97 2.06
-          start thread:       1.96 2.05
-          stop thread:        0.00 0.00
-        setup:                0.26 0.27
-    vector:                   3.82 3.81
-      density:                0.05 0.05
-      evals:                  0.14 0.12
-      extrap:                 0.14 0.14
-      fock:                   2.76 2.76
-        accum:                0.00 0.00
-        ao_gmat:              2.62 2.63
-          start thread:       2.60 2.62
-          stop thread:        0.00 0.00
-        init pmax:            0.02 0.01
-        local data:           0.04 0.04
-        setup:                0.02 0.01
-        sum:                  0.00 0.00
-        symm:                 0.04 0.05
-  input:                      0.09 0.09
-
-  End Time: Sat Apr 21 15:46:37 2012
-
Index: tests/regression/Fragmentation/Automation/pre/BondFragment02.out
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragment02.out	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,1083 +1,0 @@
-
-                    MPQC: Massively Parallel Quantum Chemistry
-                                   Version 2.3.1
-
-  Machine:    i686-pc-linux-gnu
-  User:       heber@Atlas
-  Start Time: Sat Apr 21 15:46:37 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      = BondFragment02
-    restart_file  = BondFragment02.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 =   13.4353379522
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Starting from core Hamiltonian guess
-
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.01935
-  Minimum orthogonalization residual = 0.0337148
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.7763906372 delta = 1.97161e-01
-                 14163 integrals
-  iter     2 energy =  -39.9543190655 delta = 6.50954e-02
-                 14118 integrals
-  iter     3 energy =  -39.9740428226 delta = 2.35287e-02
-                 14163 integrals
-  iter     4 energy =  -39.9766949974 delta = 4.61447e-03
-                 14142 integrals
-  iter     5 energy =  -39.9767385603 delta = 1.46117e-03
-                 14163 integrals
-  iter     6 energy =  -39.9767398287 delta = 2.30994e-04
-                 14163 integrals
-  iter     7 energy =  -39.9767398340 delta = 1.67153e-05
-                 14112 integrals
-  iter     8 energy =  -39.9767398348 delta = 1.76494e-06
-                 14163 integrals
-  iter     9 energy =  -39.9767398341 delta = 9.76570e-08
-
-  HOMO is     5   A =  -0.542942
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767398341
-
-  SCF::compute: gradient accuracy = 1.0000000e-06
-
-  Total Gradient:
-       1   H   0.0000012184   0.0029423768  -0.0041660062
-       2   H   0.0000012184   0.0029423768   0.0041660062
-       3   H   0.0041557279  -0.0029428245  -0.0000000000
-       4   H  -0.0041554983  -0.0029446206  -0.0000000000
-       5   C  -0.0000026663   0.0000026916   0.0000000000
-
-  Value of the MolecularEnergy:  -39.9767398341
-
-
-  Gradient of the MolecularEnergy:
-      1    0.0000012184
-      2    0.0029423768
-      3   -0.0041660062
-      4    0.0000012184
-      5    0.0029423768
-      6    0.0041660062
-      7    0.0041557279
-      8   -0.0029428245
-      9   -0.0000000000
-     10   -0.0041554983
-     11   -0.0029446206
-     12   -0.0000000000
-     13   -0.0000026663
-     14    0.0000026916
-     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 =   13.4353379522
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0193456831
-  Minimum orthogonalization residual = 0.0337147792
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767361553 delta = 2.05397e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767398338 delta = 1.86299e-06
-                 14163 integrals
-  iter     3 energy =  -39.9767398340 delta = 8.54426e-07
-                 14163 integrals
-  iter     4 energy =  -39.9767398340 delta = 2.57059e-07
-                 14163 integrals
-  iter     5 energy =  -39.9767398340 delta = 2.19361e-07
-                 14163 integrals
-  iter     6 energy =  -39.9767398341 delta = 1.28730e-07
-                 14163 integrals
-  iter     7 energy =  -39.9767398341 delta = 4.06888e-07
-
-  HOMO is     5   A =  -0.542942
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767398341
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0000012184   0.0029423771  -0.0041660067
-       2   H   0.0000012184   0.0029423771   0.0041660067
-       3   H   0.0041557284  -0.0029428249  -0.0000000000
-       4   H  -0.0041554988  -0.0029446210  -0.0000000000
-       5   C  -0.0000026663   0.0000026916  -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 =   13.4442689763
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0217857242
-  Minimum orthogonalization residual = 0.0336376712
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767133659 delta = 2.05460e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767401759 delta = 6.38669e-04
-                 14163 integrals
-  iter     3 energy =  -39.9767417577 delta = 1.94325e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767419002 delta = 6.25299e-05
-                 14137 integrals
-  iter     5 energy =  -39.9767419103 delta = 1.83406e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767419131 delta = 4.49128e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767419131 delta = 1.51269e-07
-
-  HOMO is     5   A =  -0.541816
-  LUMO is     6   A =   0.294962
-
-  total scf energy =  -39.9767419131
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0005187161   0.0030218562  -0.0034903314
-       2   H   0.0004581448   0.0032369683   0.0037722763
-       3   H   0.0055364503  -0.0037822295  -0.0000416398
-       4   H  -0.0014107699  -0.0015522224   0.0000199269
-       5   C  -0.0051025413  -0.0009243726  -0.0002602320
-
-  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 =   13.4186633176
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0147794583
-  Minimum orthogonalization residual = 0.0338585867
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766396482 delta = 2.05232e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766629137 delta = 8.53393e-04
-                 14147 integrals
-  iter     3 energy =  -39.9766649643 delta = 2.21556e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766651733 delta = 5.42672e-05
-                 14147 integrals
-  iter     5 energy =  -39.9766651999 delta = 2.80808e-05
-                 14126 integrals
-  iter     6 energy =  -39.9766652010 delta = 6.75613e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766652008 delta = 2.14648e-07
-
-  HOMO is     5   A =  -0.541546
-  LUMO is     6   A =   0.294394
-
-  total scf energy =  -39.9766652008
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0002105806   0.0049532073  -0.0070498232
-       2   H  -0.0000481387   0.0025112687   0.0037406011
-       3   H   0.0052368804  -0.0038884404  -0.0000549471
-       4   H  -0.0035363771  -0.0027973211   0.0002007512
-       5   C  -0.0018629452  -0.0007787145   0.0031634180
-
-  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 =   13.4325771957
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0185780399
-  Minimum orthogonalization residual = 0.0337374591
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766573575 delta = 2.05490e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766922543 delta = 8.00020e-04
-                 14151 integrals
-  iter     3 energy =  -39.9766947713 delta = 2.30307e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766949989 delta = 6.93069e-05
-                 14144 integrals
-  iter     5 energy =  -39.9766950252 delta = 2.59739e-05
-                 14163 integrals
-  iter     6 energy =  -39.9766950267 delta = 6.84227e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766950267 delta = 1.83213e-07
-
-  HOMO is     5   A =  -0.541562
-  LUMO is     6   A =   0.294696
-
-  total scf energy =  -39.9766950267
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0000221378   0.0030391276  -0.0045327707
-       2   H   0.0000890122   0.0009646900   0.0009480369
-       3   H   0.0052194058  -0.0038398543  -0.0002744463
-       4   H  -0.0061693860  -0.0045612752  -0.0003894161
-       5   C   0.0008831058   0.0043973119   0.0042485963
-
-  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 =   13.4292292433
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0176822776
-  Minimum orthogonalization residual = 0.0337680796
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766838606 delta = 2.05377e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767104923 delta = 7.07751e-04
-                 14145 integrals
-  iter     3 energy =  -39.9767127224 delta = 2.09758e-04
-                 14126 integrals
-  iter     4 energy =  -39.9767129303 delta = 7.83747e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767129344 delta = 1.28461e-05
-                 14140 integrals
-  iter     6 energy =  -39.9767129350 delta = 4.31529e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767129350 delta = 1.72984e-07
-
-  HOMO is     5   A =  -0.541802
-  LUMO is     6   A =   0.294636
-
-  total scf energy =  -39.9767129350
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0005109330   0.0027535969  -0.0039488968
-       2   H   0.0001239567   0.0035107770   0.0047764653
-       3   H   0.0040476340  -0.0037165128   0.0001960642
-       4   H  -0.0042804839  -0.0036074727  -0.0004407104
-       5   C   0.0006198261   0.0010596116  -0.0005829223
-
-  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 =   13.4311029390
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0181948762
-  Minimum orthogonalization residual = 0.0337515075
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9767054984 delta = 2.05410e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767066292 delta = 4.84223e-04
-                 14147 integrals
-  iter     3 energy =  -39.9767073512 delta = 1.40319e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767073998 delta = 4.15837e-05
-                 14127 integrals
-  iter     5 energy =  -39.9767074015 delta = 6.89667e-06
-                 14163 integrals
-  iter     6 energy =  -39.9767074017 delta = 2.49094e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767074017 delta = 1.70776e-07
-
-  HOMO is     5   A =  -0.541643
-  LUMO is     6   A =   0.294673
-
-  total scf energy =  -39.9767074017
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0001736461   0.0022537622  -0.0022040251
-       2   H  -0.0002852893   0.0032233339   0.0047335820
-       3   H   0.0047469608  -0.0036791124   0.0005313924
-       4   H  -0.0053012279  -0.0037445522   0.0006420238
-       5   C   0.0010132026   0.0019465685  -0.0037029731
-
-  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 =   13.4207645840
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0153557801
-  Minimum orthogonalization residual = 0.0338410541
-  Beginning iterations.  Basis is 3-21G.
-                 14122 integrals
-  iter     1 energy =  -39.9766730905 delta = 2.05328e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766715403 delta = 5.45219e-04
-                 14147 integrals
-  iter     3 energy =  -39.9766723240 delta = 1.49327e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766723851 delta = 3.86672e-05
-                 14142 integrals
-  iter     5 energy =  -39.9766723915 delta = 1.36801e-05
-                 14163 integrals
-  iter     6 energy =  -39.9766723917 delta = 3.75673e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766723917 delta = 2.22150e-07
-
-  HOMO is     5   A =  -0.541476
-  LUMO is     6   A =   0.294443
-
-  total scf energy =  -39.9766723917
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0004283437   0.0016731637  -0.0029482028
-       2   H  -0.0001213702   0.0036223623   0.0054884332
-       3   H   0.0061904250  -0.0044758001  -0.0003917123
-       4   H  -0.0048163978  -0.0037237724   0.0001648545
-       5   C  -0.0016810007   0.0029040465  -0.0023133726
-
-  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 =   13.4304498673
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0180153291
-  Minimum orthogonalization residual = 0.0337577605
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9767147253 delta = 2.05459e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767103423 delta = 3.69627e-04
-                 14148 integrals
-  iter     3 energy =  -39.9767106607 delta = 9.09228e-05
-                 14163 integrals
-  iter     4 energy =  -39.9767106932 delta = 1.97731e-05
-                 14148 integrals
-  iter     5 energy =  -39.9767106962 delta = 8.69386e-06
-                 14119 integrals
-  iter     6 energy =  -39.9767106960 delta = 2.34096e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767106964 delta = 1.69112e-07
-
-  HOMO is     5   A =  -0.541310
-  LUMO is     6   A =   0.294662
-
-  total scf energy =  -39.9767106964
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0000916152   0.0022639513  -0.0035680612
-       2   H   0.0007422309   0.0026356549   0.0046589159
-       3   H   0.0056654361  -0.0036162052   0.0006101642
-       4   H  -0.0041653013  -0.0031480813  -0.0000428643
-       5   C  -0.0023339809   0.0018646803  -0.0016581547
-
-  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 =   13.4154748056
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0139137775
-  Minimum orthogonalization residual = 0.0338877218
-  Beginning iterations.  Basis is 3-21G.
-                 14118 integrals
-  iter     1 energy =  -39.9766335130 delta = 2.05300e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766540240 delta = 8.63095e-04
-                 14142 integrals
-  iter     3 energy =  -39.9766566613 delta = 2.56591e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766568955 delta = 7.92765e-05
-                 14140 integrals
-  iter     5 energy =  -39.9766569209 delta = 2.64531e-05
-                 14163 integrals
-  iter     6 energy =  -39.9766569203 delta = 6.01149e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766569203 delta = 2.79126e-07
-
-  HOMO is     5   A =  -0.541197
-  LUMO is     6   A =   0.294329
-
-  total scf energy =  -39.9766569203
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0000307825   0.0042818901  -0.0052919156
-       2   H   0.0001798753   0.0048149004   0.0058988421
-       3   H   0.0038908179  -0.0022687054   0.0000332641
-       4   H  -0.0050815986  -0.0032117577  -0.0001761548
-       5   C   0.0010416879  -0.0036163274  -0.0004640358
-
-  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 =   13.4323960773
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0185428297
-  Minimum orthogonalization residual = 0.0337389091
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766804074 delta = 2.05509e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767116413 delta = 7.91443e-04
-                 14152 integrals
-  iter     3 energy =  -39.9767139322 delta = 2.21464e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767141429 delta = 6.10877e-05
-                 14145 integrals
-  iter     5 energy =  -39.9767141718 delta = 2.76395e-05
-                 14117 integrals
-  iter     6 energy =  -39.9767141730 delta = 6.87029e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767141730 delta = 1.77539e-07
-
-  HOMO is     5   A =  -0.542121
-  LUMO is     6   A =   0.294698
-
-  total scf energy =  -39.9767141730
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0003395547   0.0030164240  -0.0044324648
-       2   H  -0.0000730973   0.0028591045   0.0039511485
-       3   H   0.0063537720  -0.0042094836   0.0000028751
-       4   H  -0.0028540424  -0.0014503758  -0.0002603613
-       5   C  -0.0030870775  -0.0002156691   0.0007388025
-
-  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 =   13.4263986943
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0168982994
-  Minimum orthogonalization residual = 0.0337927643
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766207615 delta = 2.05361e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766817816 delta = 9.61856e-04
-                 14145 integrals
-  iter     3 energy =  -39.9766859188 delta = 2.93098e-04
-                 14120 integrals
-  iter     4 energy =  -39.9766863169 delta = 1.11100e-04
-                 14163 integrals
-  iter     5 energy =  -39.9766863042 delta = 1.68421e-05
-                 14136 integrals
-  iter     6 energy =  -39.9766863051 delta = 6.57462e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766863053 delta = 2.28490e-07
-
-  HOMO is     5   A =  -0.540813
-  LUMO is     6   A =   0.294568
-
-  total scf energy =  -39.9766863053
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0005168580   0.0028700805  -0.0048482586
-       2   H  -0.0004543688   0.0026561115   0.0045661566
-       3   H   0.0027551976  -0.0020823034   0.0000412772
-       4   H  -0.0068310048  -0.0042749638  -0.0000201975
-       5   C   0.0050470339   0.0008310752   0.0002610223
-
-  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 =   13.4521708437
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0239434151
-  Minimum orthogonalization residual = 0.0335677544
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767332193 delta = 2.05572e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767673263 delta = 8.65913e-04
-                 14159 integrals
-  iter     3 energy =  -39.9767694012 delta = 2.26554e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767696187 delta = 5.36272e-05
-                 14159 integrals
-  iter     5 energy =  -39.9767696453 delta = 2.85754e-05
-                 14138 integrals
-  iter     6 energy =  -39.9767696463 delta = 6.58364e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767696464 delta = 1.93172e-07
-
-  HOMO is     5   A =  -0.542435
-  LUMO is     6   A =   0.295132
-
-  total scf energy =  -39.9767696464
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0002021735   0.0008671180  -0.0011959093
-       2   H   0.0000501010   0.0033710096   0.0045880285
-       3   H   0.0030592411  -0.0019877175   0.0000540270
-       4   H  -0.0047728144  -0.0030882504  -0.0002014396
-       5   C   0.0018656458   0.0008378404  -0.0032447066
-
-  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 =   13.4382851491
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0201393870
-  Minimum orthogonalization residual = 0.0336879383
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766717988 delta = 2.05313e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767104071 delta = 7.96647e-04
-                 14154 integrals
-  iter     3 energy =  -39.9767129196 delta = 2.28040e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767131467 delta = 7.11454e-05
-                 14141 integrals
-  iter     5 energy =  -39.9767131727 delta = 2.49528e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767131731 delta = 6.86445e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767131731 delta = 1.84308e-07
-
-  HOMO is     5   A =  -0.541037
-  LUMO is     6   A =   0.294821
-
-  total scf energy =  -39.9767131731
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0000251641   0.0028461299  -0.0038022560
-       2   H  -0.0000878015   0.0048362468   0.0072736618
-       3   H   0.0030807404  -0.0020419817   0.0002674453
-       4   H  -0.0020932907  -0.0013016998   0.0003764469
-       5   C  -0.0009248123  -0.0043386952  -0.0041152980
-
-  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 =   13.4413643512
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0210010519
-  Minimum orthogonalization residual = 0.0336627457
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9767149601 delta = 2.05422e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767485058 delta = 7.09040e-04
-                 14152 integrals
-  iter     3 energy =  -39.9767507384 delta = 2.11254e-04
-                 14134 integrals
-  iter     4 energy =  -39.9767509435 delta = 7.86923e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767509512 delta = 1.27831e-05
-                 14142 integrals
-  iter     6 energy =  -39.9767509517 delta = 4.47014e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767509517 delta = 1.62159e-07
-
-  HOMO is     5   A =  -0.542370
-  LUMO is     6   A =   0.294903
-
-  total scf energy =  -39.9767509517
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0005156796   0.0031316351  -0.0043840064
-       2   H  -0.0001221827   0.0023705763   0.0035521778
-       3   H   0.0042658321  -0.0021724709  -0.0001964440
-       4   H  -0.0040273936  -0.0022820146   0.0004395150
-       5   C  -0.0006319354  -0.0010477259   0.0005887576
-
-  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 =   13.4394936271
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0204899303
-  Minimum orthogonalization residual = 0.0336786638
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9767245582 delta = 2.05388e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767328603 delta = 4.82967e-04
-                 14152 integrals
-  iter     3 energy =  -39.9767335818 delta = 1.39912e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767336302 delta = 4.28315e-05
-                 14131 integrals
-  iter     5 energy =  -39.9767336319 delta = 6.12437e-06
-                 14163 integrals
-  iter     6 energy =  -39.9767336318 delta = 2.46435e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767336318 delta = 1.19576e-07
-
-  HOMO is     5   A =  -0.541391
-  LUMO is     6   A =   0.294858
-
-  total scf energy =  -39.9767336318
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0001803609   0.0035977692  -0.0060991269
-       2   H   0.0002860731   0.0026582016   0.0035958934
-       3   H   0.0035661379  -0.0022112842  -0.0005264464
-       4   H  -0.0030012724  -0.0021396208  -0.0006330408
-       5   C  -0.0010312996  -0.0019050658   0.0036627208
-
-  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 =   13.4499915299
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0233491196
-  Minimum orthogonalization residual = 0.0335873697
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767499864 delta = 2.05471e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767627626 delta = 5.50631e-04
-                 14161 integrals
-  iter     3 energy =  -39.9767635484 delta = 1.52963e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767636105 delta = 3.61316e-05
-                 14154 integrals
-  iter     5 energy =  -39.9767636170 delta = 1.49935e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767636173 delta = 3.39849e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767636173 delta = 1.32822e-07
-
-  HOMO is     5   A =  -0.541916
-  LUMO is     6   A =   0.295087
-
-  total scf energy =  -39.9767636173
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0004328509   0.0042011117  -0.0053590855
-       2   H   0.0001252426   0.0022502980   0.0028352506
-       3   H   0.0020665920  -0.0013736840   0.0003879228
-       4   H  -0.0034903844  -0.0021652627  -0.0001632553
-       5   C   0.0017314007  -0.0029124630   0.0022991674
-
-  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 =   13.4401224208
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0206606757
-  Minimum orthogonalization residual = 0.0336737870
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767340618 delta = 2.05336e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767405995 delta = 3.73713e-04
-                 14160 integrals
-  iter     3 energy =  -39.9767409201 delta = 8.91254e-05
-                 14163 integrals
-  iter     4 energy =  -39.9767409503 delta = 2.01653e-05
-                 14162 integrals
-  iter     5 energy =  -39.9767409534 delta = 8.92517e-06
-                 14125 integrals
-  iter     6 energy =  -39.9767409538 delta = 2.42718e-06
-
-  HOMO is     5   A =  -0.541983
-  LUMO is     6   A =   0.294875
-
-  total scf energy =  -39.9767409538
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0000920889   0.0036171975  -0.0047554567
-       2   H  -0.0007393041   0.0032544874   0.0036828009
-       3   H   0.0026257345  -0.0022505994  -0.0006009556
-       4   H  -0.0041480269  -0.0027422800   0.0000436330
-       5   C   0.0023536854  -0.0018788055   0.0016299784
-
-  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 =   13.4552088507
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0247814451
-  Minimum orthogonalization residual = 0.0335428417
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767359272 delta = 2.05505e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767779897 delta = 8.70289e-04
-                 14163 integrals
-  iter     3 energy =  -39.9767806387 delta = 2.60398e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767808726 delta = 7.69012e-05
-                 14152 integrals
-  iter     5 energy =  -39.9767808966 delta = 2.83058e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767808987 delta = 5.74924e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767808987 delta = 2.10867e-07
-
-  HOMO is     5   A =  -0.542112
-  LUMO is     6   A =   0.295205
-
-  total scf energy =  -39.9767808987
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0000329330   0.0015940022  -0.0030175999
-       2   H  -0.0001763769   0.0010467924   0.0023830217
-       3   H   0.0044159934  -0.0036185400  -0.0000335344
-       4   H  -0.0032300755  -0.0026740420   0.0001770648
-       5   C  -0.0010424741   0.0036517874   0.0004910478
-
-  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 =   13.4383581670
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0201735900
-  Minimum orthogonalization residual = 0.0336871425
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766951681 delta = 2.05294e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767301306 delta = 7.87541e-04
-                 14156 integrals
-  iter     3 energy =  -39.9767324092 delta = 2.18678e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767326173 delta = 6.25207e-05
-                 14148 integrals
-  iter     5 energy =  -39.9767326454 delta = 2.68625e-05
-                 14117 integrals
-  iter     6 energy =  -39.9767326462 delta = 6.90287e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767326465 delta = 1.79891e-07
-
-  HOMO is     5   A =  -0.542142
-  LUMO is     6   A =   0.294829
-
-  total scf energy =  -39.9767326465
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0003395660   0.0028665444  -0.0038983899
-       2   H   0.0000752253   0.0030257908   0.0043813014
-       3   H   0.0019183353  -0.0016417021  -0.0000043060
-       4   H  -0.0054276096  -0.0044239852   0.0002632223
-       5   C   0.0030944829   0.0001733521  -0.0007418278
-  The external rank is 6
-
-  Frequencies (cm-1; negative is imaginary):
-  A
-     1  3211.43
-     2  3211.36
-     3  3211.34
-     4  3123.91
-     5  1742.40
-     6  1742.39
-     7  1531.02
-     8  1530.98
-     9  1530.97
-
-  THERMODYNAMIC ANALYSIS:
-
-  Contributions to the nonelectronic enthalpy at 298.15 K:
-                     kJ/mol       kcal/mol
-    E0vib        =  124.6258      29.7863
-    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)   =  134.5850      32.1666
-
-  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)     =   63.0020      15.0578
-    S_vib(T)     =    0.1645       0.0393
-    S_el         =    0.0000       0.0000
-    Total entropy:
-    S_total(T,P) =  206.5166      49.3586
-  
-  Various data used for thermodynamic analysis:
-  
-  Nonlinear molecule
-  Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315
-  Point group: c1
-  Order of point group: 1
-  Rotational symmetry number: 1
-  Rotational temperatures (K): 7.5960, 7.5959, 7.5957
-  Electronic degeneracy: 1
-
-  Function Parameters:
-    value_accuracy    = 4.697690e-08 (1.000000e-07)
-    gradient_accuracy = 4.697690e-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 [    6.7799132640     6.8879846520     5.8900000000]
-         2     H [    6.7799132640     6.8879846520     7.6700000000]
-         3     H [    7.6698906760     5.6293673980     6.7800000000]
-         4     H [    5.8899596010     5.6293338150     6.7800000000]
-         5     C [    6.7799132640     6.2586846520     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:                         6.98 7.02
-  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:                0.01 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:           0.01 0.00
-        setup:                0.00 0.00
-        sum:                  0.00 0.00
-        symm:                 0.00 0.00
-  hessian:                    6.49 6.54
-    compute gradient:         2.64 2.67
-      nuc rep:                -0.00 0.00
-      one electron gradient:  0.35 0.34
-      overlap gradient:       0.09 0.09
-      two electron gradient:  2.20 2.24
-        contribution:         1.95 1.98
-          start thread:       1.94 1.97
-          stop thread:        0.00 0.00
-        setup:                0.25 0.26
-    vector:                   3.78 3.81
-      density:                0.04 0.05
-      evals:                  0.14 0.12
-      extrap:                 0.13 0.14
-      fock:                   2.76 2.76
-        accum:                0.00 0.00
-        ao_gmat:              2.63 2.63
-          start thread:       2.60 2.62
-          stop thread:        0.00 0.00
-        init pmax:            0.01 0.01
-        local data:           0.06 0.04
-        setup:                0.01 0.01
-        sum:                  0.00 0.00
-        symm:                 0.02 0.05
-  input:                      0.10 0.10
-
-  End Time: Sat Apr 21 15:46:44 2012
-
Index: tests/regression/Fragmentation/Automation/pre/BondFragment03.out
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragment03.out	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,1085 +1,0 @@
-
-                    MPQC: Massively Parallel Quantum Chemistry
-                                   Version 2.3.1
-
-  Machine:    i686-pc-linux-gnu
-  User:       heber@Atlas
-  Start Time: Sat Apr 21 15:46:44 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      = BondFragment03
-    restart_file  = BondFragment03.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 =   13.4353379505
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Starting from core Hamiltonian guess
-
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.01935
-  Minimum orthogonalization residual = 0.0337148
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.7763906371 delta = 1.97161e-01
-                 14163 integrals
-  iter     2 energy =  -39.9543190655 delta = 6.50954e-02
-                 14118 integrals
-  iter     3 energy =  -39.9740428226 delta = 2.35287e-02
-                 14163 integrals
-  iter     4 energy =  -39.9766949974 delta = 4.61447e-03
-                 14142 integrals
-  iter     5 energy =  -39.9767385602 delta = 1.46117e-03
-                 14163 integrals
-  iter     6 energy =  -39.9767398287 delta = 2.30994e-04
-                 14163 integrals
-  iter     7 energy =  -39.9767398340 delta = 1.67153e-05
-                 14112 integrals
-  iter     8 energy =  -39.9767398348 delta = 1.76494e-06
-                 14163 integrals
-  iter     9 energy =  -39.9767398341 delta = 9.76570e-08
-
-  HOMO is     5   A =  -0.542942
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767398341
-
-  SCF::compute: gradient accuracy = 1.0000000e-06
-
-  Total Gradient:
-       1   H   0.0041557278   0.0029428245  -0.0000000000
-       2   H   0.0000012184  -0.0029423768  -0.0041660062
-       3   H   0.0000012184  -0.0029423768   0.0041660062
-       4   H  -0.0041554986   0.0029446209   0.0000000000
-       5   C  -0.0000026661  -0.0000026919   0.0000000000
-
-  Value of the MolecularEnergy:  -39.9767398341
-
-
-  Gradient of the MolecularEnergy:
-      1    0.0041557278
-      2    0.0029428245
-      3   -0.0000000000
-      4    0.0000012184
-      5   -0.0029423768
-      6   -0.0041660062
-      7    0.0000012184
-      8   -0.0029423768
-      9    0.0041660062
-     10   -0.0041554986
-     11    0.0029446209
-     12    0.0000000000
-     13   -0.0000026661
-     14   -0.0000026919
-     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 =   13.4353379505
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0193456827
-  Minimum orthogonalization residual = 0.0337147792
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767361553 delta = 2.05397e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767398338 delta = 1.86299e-06
-                 14163 integrals
-  iter     3 energy =  -39.9767398340 delta = 8.54426e-07
-                 14163 integrals
-  iter     4 energy =  -39.9767398340 delta = 2.57059e-07
-                 14163 integrals
-  iter     5 energy =  -39.9767398340 delta = 2.19361e-07
-                 14163 integrals
-  iter     6 energy =  -39.9767398340 delta = 1.28730e-07
-                 14163 integrals
-  iter     7 energy =  -39.9767398341 delta = 4.06888e-07
-
-  HOMO is     5   A =  -0.542942
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767398341
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0041557283   0.0029428249  -0.0000000000
-       2   H   0.0000012184  -0.0029423771  -0.0041660067
-       3   H   0.0000012184  -0.0029423771   0.0041660067
-       4   H  -0.0041554991   0.0029446213  -0.0000000000
-       5   C  -0.0000026661  -0.0000026919   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 =   13.4304084081
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0179976419
-  Minimum orthogonalization residual = 0.0337572816
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766858484 delta = 2.05366e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767013162 delta = 5.53742e-04
-                 14149 integrals
-  iter     3 energy =  -39.9767025508 delta = 1.68326e-04
-                 14130 integrals
-  iter     4 energy =  -39.9767026621 delta = 6.03999e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767026672 delta = 1.08792e-05
-                 14140 integrals
-  iter     6 energy =  -39.9767026675 delta = 3.71817e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767026675 delta = 1.36820e-07
-
-  HOMO is     5   A =  -0.541216
-  LUMO is     6   A =   0.294656
-
-  total scf energy =  -39.9767026675
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0031965921   0.0022916379  -0.0001081487
-       2   H  -0.0002682828  -0.0037255000  -0.0044893888
-       3   H  -0.0000321310  -0.0050873842   0.0059496034
-       4   H  -0.0032869261   0.0021459916  -0.0003434536
-       5   C   0.0003907477   0.0043752547  -0.0010086123
-
-  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 =   13.4456168252
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0221644614
-  Minimum orthogonalization residual = 0.0336248544
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767212188 delta = 2.05502e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767572668 delta = 8.27004e-04
-                 14158 integrals
-  iter     3 energy =  -39.9767596276 delta = 2.41465e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767598361 delta = 6.88735e-05
-                 14154 integrals
-  iter     5 energy =  -39.9767598605 delta = 2.71939e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767598613 delta = 5.90890e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767598613 delta = 1.97280e-07
-
-  HOMO is     5   A =  -0.542442
-  LUMO is     6   A =   0.294993
-
-  total scf energy =  -39.9767598613
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0045298333   0.0038568814   0.0001791323
-       2   H  -0.0004496695  -0.0026146622  -0.0041407619
-       3   H  -0.0000332661  -0.0022277915   0.0035331300
-       4   H  -0.0023305481   0.0019545902  -0.0002362586
-       5   C  -0.0017163496  -0.0009690179   0.0006647582
-
-  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 =   13.4359147320
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0195038021
-  Minimum orthogonalization residual = 0.0337098676
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766903415 delta = 2.05339e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767086101 delta = 6.87972e-04
-                 14158 integrals
-  iter     3 energy =  -39.9767101157 delta = 2.04250e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767102332 delta = 5.95895e-05
-                 14138 integrals
-  iter     5 energy =  -39.9767102444 delta = 1.74666e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767102440 delta = 4.16846e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767102440 delta = 1.65290e-07
-
-  HOMO is     5   A =  -0.541214
-  LUMO is     6   A =   0.294776
-
-  total scf energy =  -39.9767102440
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0057212129   0.0035843840   0.0000319826
-       2   H   0.0006536519  -0.0030382933  -0.0043568955
-       3   H   0.0006999014  -0.0035676265   0.0051263233
-       4   H  -0.0013156264   0.0014187961  -0.0000112501
-       5   C  -0.0057591398   0.0016027396  -0.0007901603
-
-  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 =   13.4505172177
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0234935959
-  Minimum orthogonalization residual = 0.0335820829
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9766900352 delta = 2.05504e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767619060 delta = 1.08409e-03
-                 14152 integrals
-  iter     3 energy =  -39.9767666838 delta = 3.29948e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767671451 delta = 1.08326e-04
-                 14147 integrals
-  iter     5 energy =  -39.9767671831 delta = 3.14581e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767671845 delta = 8.10156e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767671845 delta = 2.55846e-07
-
-  HOMO is     5   A =  -0.542613
-  LUMO is     6   A =   0.295097
-
-  total scf energy =  -39.9767671845
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0009571560   0.0010813492  -0.0000701574
-       2   H   0.0001233021  -0.0029205726  -0.0040740695
-       3   H  -0.0000426861  -0.0029059365   0.0040776884
-       4   H  -0.0042317676   0.0034606102   0.0000953298
-       5   C   0.0031939956   0.0012845497  -0.0000287913
-
-  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 =   13.4357756117
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0194675446
-  Minimum orthogonalization residual = 0.0337098843
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766913389 delta = 2.05306e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767216729 delta = 7.32037e-04
-                 14154 integrals
-  iter     3 energy =  -39.9767236285 delta = 2.00521e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767238037 delta = 5.75005e-05
-                 14144 integrals
-  iter     5 energy =  -39.9767238267 delta = 2.34971e-05
-                 14117 integrals
-  iter     6 energy =  -39.9767238271 delta = 6.57696e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767238276 delta = 1.64460e-07
-
-  HOMO is     5   A =  -0.541816
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767238276
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0041394625   0.0029047800   0.0002241510
-       2   H   0.0000622087  -0.0049085333  -0.0058527018
-       3   H   0.0000175049  -0.0024408028   0.0028690523
-       4   H  -0.0031104525   0.0022338574   0.0002664633
-       5   C  -0.0011087235   0.0022106987   0.0024930351
-
-  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 =   13.4566531228
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0251735069
-  Minimum orthogonalization residual = 0.0335306729
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767665015 delta = 2.05539e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767876112 delta = 6.31652e-04
-                 14158 integrals
-  iter     3 energy =  -39.9767886009 delta = 1.55030e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767887139 delta = 3.50271e-05
-                 14162 integrals
-  iter     5 energy =  -39.9767887252 delta = 1.73481e-05
-                 14122 integrals
-  iter     6 energy =  -39.9767887259 delta = 4.58809e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767887258 delta = 1.33981e-07
-
-  HOMO is     5   A =  -0.542652
-  LUMO is     6   A =   0.295238
-
-  total scf energy =  -39.9767887258
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0028953338   0.0013379688  -0.0000110040
-       2   H  -0.0000687924  -0.0027859341  -0.0039651154
-       3   H  -0.0000544538  -0.0027060015   0.0038156975
-       4   H  -0.0026828794   0.0011023987  -0.0000251718
-       5   C  -0.0000892081   0.0030515681   0.0001855937
-
-  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 =   13.4220807798
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0157147478
-  Minimum orthogonalization residual = 0.0338293686
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766583831 delta = 2.05175e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766751552 delta = 9.16190e-04
-                 14129 integrals
-  iter     3 energy =  -39.9766767614 delta = 2.13228e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766769755 delta = 4.52146e-05
-                 14145 integrals
-  iter     5 energy =  -39.9766769860 delta = 1.80546e-05
-                 14118 integrals
-  iter     6 energy =  -39.9766769866 delta = 4.53944e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766769863 delta = 2.22714e-07
-
-  HOMO is     5   A =  -0.541423
-  LUMO is     6   A =   0.294471
-
-  total scf energy =  -39.9766769863
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0036042076   0.0024586086  -0.0003956053
-       2   H   0.0000781452  -0.0045818062  -0.0071188925
-       3   H  -0.0003611928  -0.0033107633   0.0049582154
-       4   H  -0.0038811112   0.0024556873   0.0000416332
-       5   C   0.0005599512   0.0029782736   0.0025146492
-
-  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 =   13.4270699127
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0170850112
-  Minimum orthogonalization residual = 0.0337867330
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766982153 delta = 2.05428e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767017253 delta = 4.77765e-04
-                 14143 integrals
-  iter     3 energy =  -39.9767026214 delta = 1.42645e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767027008 delta = 4.67271e-05
-                 14140 integrals
-  iter     5 energy =  -39.9767027056 delta = 1.13928e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767027066 delta = 3.60802e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767027066 delta = 1.57233e-07
-
-  HOMO is     5   A =  -0.542123
-  LUMO is     6   A =   0.294586
-
-  total scf energy =  -39.9767027066
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0032562460   0.0020839222   0.0006467920
-       2   H  -0.0004328463  -0.0035170562  -0.0050310002
-       3   H   0.0004677532  -0.0033203970   0.0051568153
-       4   H  -0.0050929562   0.0034057943  -0.0002483765
-       5   C   0.0018018034   0.0013477366  -0.0005242307
-
-  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 =   13.4376311273
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0199712825
-  Minimum orthogonalization residual = 0.0336950368
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9766675908 delta = 2.05471e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767117539 delta = 8.88949e-04
-                 14151 integrals
-  iter     3 energy =  -39.9767147687 delta = 2.70614e-04
-                 14122 integrals
-  iter     4 energy =  -39.9767150352 delta = 8.96246e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767150582 delta = 2.25280e-05
-                 14135 integrals
-  iter     6 energy =  -39.9767150592 delta = 5.88382e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767150590 delta = 2.04765e-07
-
-  HOMO is     5   A =  -0.541228
-  LUMO is     6   A =   0.294813
-
-  total scf energy =  -39.9767150590
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0043515422   0.0030102441  -0.0004864173
-       2   H  -0.0000017829  -0.0037914744  -0.0059749097
-       3   H   0.0002806399  -0.0013531301   0.0012727322
-       4   H  -0.0045247425   0.0033330226  -0.0007744084
-       5   C  -0.0001056566  -0.0011986621   0.0059630033
-
-  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 =   13.4402751084
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0206965122
-  Minimum orthogonalization residual = 0.0336716473
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9767075194 delta = 2.05419e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767312954 delta = 7.29353e-04
-                 14156 integrals
-  iter     3 energy =  -39.9767332394 delta = 2.27351e-04
-                 14135 integrals
-  iter     4 energy =  -39.9767333998 delta = 8.17725e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767334029 delta = 8.44666e-06
-                 14136 integrals
-  iter     6 energy =  -39.9767334032 delta = 3.47187e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767334032 delta = 1.55803e-07
-
-  HOMO is     5   A =  -0.541842
-  LUMO is     6   A =   0.294873
-
-  total scf energy =  -39.9767334032
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0051006708   0.0035855268   0.0001104796
-       2   H   0.0002680254  -0.0021595397  -0.0038409999
-       3   H   0.0000322702  -0.0007742928   0.0023247422
-       4   H  -0.0050135630   0.0037392660   0.0003470469
-       5   C  -0.0003874034  -0.0043909603   0.0010587312
-
-  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 =   13.4250528139
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0165400415
-  Minimum orthogonalization residual = 0.0338033434
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766641305 delta = 2.05300e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766931626 delta = 8.23010e-04
-                 14154 integrals
-  iter     3 energy =  -39.9766955040 delta = 2.38595e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766957113 delta = 7.03209e-05
-                 14145 integrals
-  iter     5 energy =  -39.9766957350 delta = 2.63698e-05
-                 14163 integrals
-  iter     6 energy =  -39.9766957358 delta = 5.96764e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766957358 delta = 2.12503e-07
-
-  HOMO is     5   A =  -0.542066
-  LUMO is     6   A =   0.294540
-
-  total scf energy =  -39.9766957358
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0037748177   0.0020290054  -0.0001792206
-       2   H   0.0004530417  -0.0032702234  -0.0041923012
-       3   H   0.0000368279  -0.0036544790   0.0047911882
-       4   H  -0.0059589338   0.0039143524   0.0002379441
-       5   C   0.0016942464   0.0009813445  -0.0006576106
-
-  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 =   13.4347252597
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0191784951
-  Minimum orthogonalization residual = 0.0337202261
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766871790 delta = 2.05463e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767053174 delta = 6.90494e-04
-                 14158 integrals
-  iter     3 energy =  -39.9767068350 delta = 2.07794e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767069526 delta = 5.83185e-05
-                 14141 integrals
-  iter     5 energy =  -39.9767069635 delta = 1.83805e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767069639 delta = 4.16353e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767069639 delta = 1.64440e-07
-
-  HOMO is     5   A =  -0.540842
-  LUMO is     6   A =   0.294749
-
-  total scf energy =  -39.9767069639
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0025711517   0.0022764090  -0.0000319040
-       2   H  -0.0006486266  -0.0028572836  -0.0039851319
-       3   H  -0.0006884777  -0.0023215466   0.0032066378
-       4   H  -0.0069180086   0.0043982099   0.0000110446
-       5   C   0.0056839613  -0.0014957888   0.0007993534
-
-  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 =   13.4202889516
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0152261301
-  Minimum orthogonalization residual = 0.0338445022
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766035058 delta = 2.05308e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766679535 delta = 1.07153e-03
-                 14145 integrals
-  iter     3 energy =  -39.9766727457 delta = 3.26335e-04
-                 14121 integrals
-  iter     4 energy =  -39.9766731895 delta = 1.10063e-04
-                 14163 integrals
-  iter     5 energy =  -39.9766731983 delta = 2.93238e-05
-                 14128 integrals
-  iter     6 energy =  -39.9766731992 delta = 8.02619e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766731997 delta = 2.62911e-07
-
-  HOMO is     5   A =  -0.541632
-  LUMO is     6   A =   0.294431
-
-  total scf energy =  -39.9766731997
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0072663827   0.0047340240   0.0000709734
-       2   H  -0.0001216854  -0.0029647362  -0.0042581433
-       3   H   0.0000440587  -0.0029802957   0.0042550615
-       4   H  -0.0040750261   0.0024289277  -0.0000952309
-       5   C  -0.0031137300  -0.0012179200   0.0000273394
-
-  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 =   13.4349495061
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0192418408
-  Minimum orthogonalization residual = 0.0337170300
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766925177 delta = 2.05495e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767189774 delta = 7.33838e-04
-                 14151 integrals
-  iter     3 energy =  -39.9767209290 delta = 2.02631e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767211050 delta = 5.63211e-05
-                 14143 integrals
-  iter     5 energy =  -39.9767211286 delta = 2.41693e-05
-                 14116 integrals
-  iter     6 energy =  -39.9767211302 delta = 6.50821e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767211296 delta = 1.62237e-07
-
-  HOMO is     5   A =  -0.542087
-  LUMO is     6   A =   0.294755
-
-  total scf energy =  -39.9767211296
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0041728117   0.0029808246  -0.0002254888
-       2   H  -0.0000571611  -0.0009525106  -0.0024274527
-       3   H  -0.0000158447  -0.0034342110   0.0054585084
-       4   H  -0.0051861339   0.0036461147  -0.0002692285
-       5   C   0.0010863281  -0.0022402177  -0.0025363383
-
-  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 =   13.4140434705
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0135199167
-  Minimum orthogonalization residual = 0.0339005320
-  Beginning iterations.  Basis is 3-21G.
-                 14122 integrals
-  iter     1 energy =  -39.9766511373 delta = 2.05258e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766544745 delta = 6.30562e-04
-                 14135 integrals
-  iter     3 energy =  -39.9766554612 delta = 1.51746e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766555690 delta = 3.56399e-05
-                 14143 integrals
-  iter     5 energy =  -39.9766555804 delta = 1.68109e-05
-                 14115 integrals
-  iter     6 energy =  -39.9766555809 delta = 4.76080e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766555808 delta = 1.75817e-07
-
-  HOMO is     5   A =  -0.541183
-  LUMO is     6   A =   0.294299
-
-  total scf energy =  -39.9766555808
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0053872114   0.0045355416   0.0000114081
-       2   H   0.0000706757  -0.0030977768  -0.0043669699
-       3   H   0.0000565293  -0.0031774296   0.0045165712
-       4   H  -0.0055902881   0.0047710160   0.0000257207
-       5   C   0.0000758716  -0.0030313513  -0.0001867301
-
-  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 =   13.4486979669
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0229943516
-  Minimum orthogonalization residual = 0.0335983443
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767305602 delta = 2.05628e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767580433 delta = 9.26525e-04
-                 14144 integrals
-  iter     3 energy =  -39.9767596679 delta = 2.18513e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767598956 delta = 4.51799e-05
-                 14156 integrals
-  iter     5 energy =  -39.9767599060 delta = 1.82659e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767599065 delta = 4.39536e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767599065 delta = 1.99814e-07
-
-  HOMO is     5   A =  -0.542101
-  LUMO is     6   A =   0.295058
-
-  total scf energy =  -39.9767599065
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0047044523   0.0034265411   0.0004001844
-       2   H  -0.0000763012  -0.0012370868  -0.0011280548
-       3   H   0.0003616807  -0.0025733091   0.0033686983
-       4   H  -0.0044294412   0.0034353309  -0.0000398801
-       5   C  -0.0005603906  -0.0030514762  -0.0026009477
-
-  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 =   13.4435961117
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0216048762
-  Minimum orthogonalization residual = 0.0336433049
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767389470 delta = 2.05368e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767533948 delta = 4.78941e-04
-                 14149 integrals
-  iter     3 energy =  -39.9767542880 delta = 1.41502e-04
-                 14122 integrals
-  iter     4 energy =  -39.9767543698 delta = 4.80119e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767543723 delta = 1.06302e-05
-                 14139 integrals
-  iter     6 energy =  -39.9767543725 delta = 3.54146e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767543726 delta = 1.11103e-07
-
-  HOMO is     5   A =  -0.541992
-  LUMO is     6   A =   0.294951
-
-  total scf energy =  -39.9767543726
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0050447376   0.0037950926  -0.0006517156
-       2   H   0.0004327514  -0.0023651977  -0.0032953161
-       3   H  -0.0004621866  -0.0025555003   0.0031668598
-       4   H  -0.0032125818   0.0024770781   0.0002486126
-       5   C  -0.0018027207  -0.0013514726   0.0005315595
-
-  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 =   13.4330236763
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0187112393
-  Minimum orthogonalization residual = 0.0337350448
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766572044 delta = 2.05334e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766976130 delta = 8.78604e-04
-                 14157 integrals
-  iter     3 energy =  -39.9767006407 delta = 2.69722e-04
-                 14133 integrals
-  iter     4 energy =  -39.9767009135 delta = 9.13532e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767009292 delta = 2.17721e-05
-                 14132 integrals
-  iter     6 energy =  -39.9767009297 delta = 5.90372e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767009299 delta = 2.09923e-07
-
-  HOMO is     5   A =  -0.540797
-  LUMO is     6   A =   0.294712
-
-  total scf energy =  -39.9767009299
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0039677613   0.0028838846   0.0004845591
-       2   H   0.0000052772  -0.0020603865  -0.0023284876
-       3   H  -0.0002849992  -0.0044576803   0.0069790744
-       4   H  -0.0037964766   0.0025679103   0.0007694644
-       5   C   0.0001084373   0.0010662718  -0.0059046102
-  The external rank is 6
-
-  Frequencies (cm-1; negative is imaginary):
-  A
-     1  3211.41
-     2  3211.37
-     3  3211.29
-     4  3123.93
-     5  1742.42
-     6  1742.34
-     7  1531.00
-     8  1530.98
-     9  1530.92
-
-  THERMODYNAMIC ANALYSIS:
-
-  Contributions to the nonelectronic enthalpy at 298.15 K:
-                     kJ/mol       kcal/mol
-    E0vib        =  124.6249      29.7861
-    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)   =  134.5842      32.1664
-
-  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)     =   63.0020      15.0578
-    S_vib(T)     =    0.1645       0.0393
-    S_el         =    0.0000       0.0000
-    Total entropy:
-    S_total(T,P) =  206.5166      49.3586
-  
-  Various data used for thermodynamic analysis:
-  
-  Nonlinear molecule
-  Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315
-  Point group: c1
-  Order of point group: 1
-  Rotational symmetry number: 1
-  Rotational temperatures (K): 7.5960, 7.5959, 7.5957
-  Electronic degeneracy: 1
-
-  Function Parameters:
-    value_accuracy    = 5.507059e-08 (1.000000e-07)
-    gradient_accuracy = 5.507059e-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 [    7.6698906760     6.8879342770     6.7800000000]
-         2     H [    6.7799132640     5.6293170230     5.8900000000]
-         3     H [    6.7799132640     5.6293170230     7.6700000000]
-         4     H [    5.8899596010     6.8879678610     6.7800000000]
-         5     C [    6.7799132640     6.2586170230     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:                         7.02 7.10
-  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:                0.01 0.01
-    vector:                   0.24 0.24
-      density:                0.00 0.00
-      evals:                  0.01 0.01
-      extrap:                 0.01 0.01
-      fock:                   0.18 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:                 0.00 0.00
-  hessian:                    6.54 6.61
-    compute gradient:         2.65 2.67
-      nuc rep:                -0.00 0.00
-      one electron gradient:  0.34 0.36
-      overlap gradient:       0.11 0.10
-      two electron gradient:  2.20 2.20
-        contribution:         1.94 1.94
-          start thread:       1.94 1.93
-          stop thread:        -0.00 0.00
-        setup:                0.26 0.26
-    vector:                   3.82 3.89
-      density:                0.03 0.05
-      evals:                  0.10 0.12
-      extrap:                 0.12 0.14
-      fock:                   2.79 2.83
-        accum:                0.00 0.00
-        ao_gmat:              2.66 2.70
-          start thread:       2.66 2.68
-          stop thread:        -0.00 0.00
-        init pmax:            0.00 0.01
-        local data:           0.04 0.04
-        setup:                -0.00 0.01
-        sum:                  -0.00 0.00
-        symm:                 0.06 0.06
-  input:                      0.10 0.10
-
-  End Time: Sat Apr 21 15:46:51 2012
-
Index: tests/regression/Fragmentation/Automation/pre/BondFragment04.out
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragment04.out	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,1085 +1,0 @@
-
-                    MPQC: Massively Parallel Quantum Chemistry
-                                   Version 2.3.1
-
-  Machine:    i686-pc-linux-gnu
-  User:       heber@Atlas
-  Start Time: Sat Apr 21 15:46:51 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      = BondFragment04
-    restart_file  = BondFragment04.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 =   13.4353379490
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Starting from core Hamiltonian guess
-
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.01935
-  Minimum orthogonalization residual = 0.0337148
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.7763906371 delta = 1.97161e-01
-                 14163 integrals
-  iter     2 energy =  -39.9543190655 delta = 6.50954e-02
-                 14118 integrals
-  iter     3 energy =  -39.9740428226 delta = 2.35287e-02
-                 14163 integrals
-  iter     4 energy =  -39.9766949974 delta = 4.61447e-03
-                 14142 integrals
-  iter     5 energy =  -39.9767385603 delta = 1.46117e-03
-                 14163 integrals
-  iter     6 energy =  -39.9767398287 delta = 2.30994e-04
-                 14163 integrals
-  iter     7 energy =  -39.9767398340 delta = 1.67153e-05
-                 14112 integrals
-  iter     8 energy =  -39.9767398348 delta = 1.76494e-06
-                 14163 integrals
-  iter     9 energy =  -39.9767398341 delta = 9.76570e-08
-
-  HOMO is     5   A =  -0.542943
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767398341
-
-  SCF::compute: gradient accuracy = 1.0000000e-06
-
-  Total Gradient:
-       1   H  -0.0041558228   0.0029427492  -0.0000000000
-       2   H  -0.0000011697  -0.0029423410   0.0041660107
-       3   H  -0.0000011697  -0.0029423410  -0.0041660107
-       4   H   0.0041556030   0.0029444739  -0.0000000000
-       5   C   0.0000025591  -0.0000025412   0.0000000000
-
-  Value of the MolecularEnergy:  -39.9767398341
-
-
-  Gradient of the MolecularEnergy:
-      1   -0.0041558228
-      2    0.0029427492
-      3   -0.0000000000
-      4   -0.0000011697
-      5   -0.0029423410
-      6    0.0041660107
-      7   -0.0000011697
-      8   -0.0029423410
-      9   -0.0041660107
-     10    0.0041556030
-     11    0.0029444739
-     12   -0.0000000000
-     13    0.0000025591
-     14   -0.0000025412
-     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 =   13.4353379490
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0193456822
-  Minimum orthogonalization residual = 0.0337147792
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767361553 delta = 2.05397e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767398338 delta = 1.86299e-06
-                 14163 integrals
-  iter     3 energy =  -39.9767398340 delta = 8.54426e-07
-                 14163 integrals
-  iter     4 energy =  -39.9767398340 delta = 2.57059e-07
-                 14163 integrals
-  iter     5 energy =  -39.9767398340 delta = 2.19361e-07
-                 14163 integrals
-  iter     6 energy =  -39.9767398341 delta = 1.28729e-07
-                 14163 integrals
-  iter     7 energy =  -39.9767398341 delta = 4.06889e-07
-
-  HOMO is     5   A =  -0.542943
-  LUMO is     6   A =   0.294773
-
-  total scf energy =  -39.9767398341
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0041558233   0.0029427496  -0.0000000000
-       2   H  -0.0000011697  -0.0029423413   0.0041660112
-       3   H  -0.0000011697  -0.0029423413  -0.0041660112
-       4   H   0.0041556035   0.0029444742  -0.0000000000
-       5   C   0.0000025591  -0.0000025412  -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 =   13.4393590052
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0204353926
-  Minimum orthogonalization residual = 0.0336781380
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766937118 delta = 2.05427e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767194977 delta = 6.33268e-04
-                 14150 integrals
-  iter     3 energy =  -39.9767213004 delta = 1.91476e-04
-                 14131 integrals
-  iter     4 energy =  -39.9767214742 delta = 7.07395e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767214779 delta = 1.21306e-05
-                 14140 integrals
-  iter     6 energy =  -39.9767214784 delta = 4.65354e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767214784 delta = 1.48446e-07
-
-  HOMO is     5   A =  -0.541921
-  LUMO is     6   A =   0.294846
-
-  total scf energy =  -39.9767214784
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0050332755   0.0034293877  -0.0001816425
-       2   H  -0.0000878157  -0.0034854016   0.0051141920
-       3   H  -0.0001612279  -0.0033663716  -0.0052360313
-       4   H   0.0007163785   0.0005505970  -0.0001051346
-       5   C   0.0045659404   0.0028717886   0.0004086164
-
-  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 =   13.4271663613
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0171094294
-  Minimum orthogonalization residual = 0.0337855813
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766463529 delta = 2.05321e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766921676 delta = 9.32954e-04
-                 14140 integrals
-  iter     3 energy =  -39.9766958601 delta = 2.82364e-04
-                 14117 integrals
-  iter     4 energy =  -39.9766962030 delta = 9.68521e-05
-                 14163 integrals
-  iter     5 energy =  -39.9766962209 delta = 2.48356e-05
-                 14132 integrals
-  iter     6 energy =  -39.9766962219 delta = 7.39324e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766962221 delta = 2.39999e-07
-
-  HOMO is     5   A =  -0.541728
-  LUMO is     6   A =   0.294586
-
-  total scf energy =  -39.9766962221
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0022757232   0.0022313458  -0.0003855220
-       2   H   0.0005727921  -0.0042616800   0.0055177246
-       3   H   0.0000368556  -0.0036133037  -0.0048477555
-       4   H   0.0048524205   0.0036313975   0.0001442207
-       5   C  -0.0031863450   0.0020122404  -0.0004286678
-
-  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 =   13.4338890134
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0189566666
-  Minimum orthogonalization residual = 0.0337278956
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766937439 delta = 2.05442e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767144472 delta = 6.20833e-04
-                 14151 integrals
-  iter     3 energy =  -39.9767160285 delta = 1.89225e-04
-                 14133 integrals
-  iter     4 energy =  -39.9767161697 delta = 6.52830e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767161829 delta = 1.49721e-05
-                 14133 integrals
-  iter     6 energy =  -39.9767161835 delta = 4.43673e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767161833 delta = 1.50699e-07
-
-  HOMO is     5   A =  -0.541149
-  LUMO is     6   A =   0.294736
-
-  total scf energy =  -39.9767161833
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0037190478   0.0028945013  -0.0002527696
-       2   H   0.0003486478  -0.0018746671   0.0031481956
-       3   H   0.0005711294  -0.0025347863  -0.0048116402
-       4   H   0.0058413491   0.0037416180  -0.0004761867
-       5   C  -0.0030420784  -0.0022266657   0.0023924009
-
-  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 =   13.4570382569
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0252765165
-  Minimum orthogonalization residual = 0.0335259690
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767526479 delta = 2.05557e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767861282 delta = 8.24728e-04
-                 14163 integrals
-  iter     3 energy =  -39.9767879903 delta = 2.19903e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767881779 delta = 5.29378e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767882003 delta = 2.73879e-05
-                 14135 integrals
-  iter     6 energy =  -39.9767882014 delta = 5.95657e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767882010 delta = 1.92494e-07
-
-  HOMO is     5   A =  -0.542965
-  LUMO is     6   A =   0.295242
-
-  total scf energy =  -39.9767882010
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0012756783   0.0007145385  -0.0000881746
-       2   H  -0.0001858870  -0.0027127896   0.0039483792
-       3   H  -0.0001444975  -0.0024119761  -0.0037432778
-       4   H   0.0038162643   0.0027425471  -0.0001308683
-       5   C  -0.0022102015   0.0016676801   0.0000139415
-
-  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 =   13.4377888310
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0200018732
-  Minimum orthogonalization residual = 0.0336924836
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766542295 delta = 2.05280e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767055366 delta = 9.57613e-04
-                 14146 integrals
-  iter     3 energy =  -39.9767089917 delta = 2.75687e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767093105 delta = 8.10568e-05
-                 14150 integrals
-  iter     5 energy =  -39.9767093505 delta = 3.30852e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767093518 delta = 7.83910e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767093518 delta = 2.28746e-07
-
-  HOMO is     5   A =  -0.541401
-  LUMO is     6   A =   0.294810
-
-  total scf energy =  -39.9767093518
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0042631825   0.0032606558   0.0004613242
-       2   H  -0.0000479006  -0.0043508575   0.0066405872
-       3   H   0.0002899766  -0.0007208305  -0.0009233825
-       4   H   0.0042730177   0.0030932694   0.0001182079
-       5   C  -0.0002519111  -0.0012822373  -0.0062967368
-
-  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 =   13.4405913331
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0207796987
-  Minimum orthogonalization residual = 0.0336692526
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9767109491 delta = 2.05419e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767379056 delta = 6.82821e-04
-                 14155 integrals
-  iter     3 energy =  -39.9767399135 delta = 2.10984e-04
-                 14134 integrals
-  iter     4 energy =  -39.9767401026 delta = 8.05588e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767401075 delta = 1.05971e-05
-                 14137 integrals
-  iter     6 energy =  -39.9767401080 delta = 3.79260e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767401079 delta = 1.61826e-07
-
-  HOMO is     5   A =  -0.541929
-  LUMO is     6   A =   0.294882
-
-  total scf energy =  -39.9767401079
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0054272607   0.0037110638  -0.0005170682
-       2   H   0.0003174233  -0.0023126139   0.0036299563
-       3   H  -0.0005672810  -0.0014181601  -0.0025004012
-       4   H   0.0044013151   0.0031659310   0.0003758509
-       5   C   0.0012758033  -0.0031462208  -0.0009883379
-
-  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 =   13.4169295541
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0143184433
-  Minimum orthogonalization residual = 0.0338747720
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766600986 delta = 2.05242e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766694283 delta = 6.86055e-04
-                 14142 integrals
-  iter     3 energy =  -39.9766705235 delta = 1.61968e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766706481 delta = 3.68050e-05
-                 14147 integrals
-  iter     5 energy =  -39.9766706597 delta = 1.70792e-05
-                 14119 integrals
-  iter     6 energy =  -39.9766706602 delta = 4.79374e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766706601 delta = 1.55682e-07
-
-  HOMO is     5   A =  -0.541948
-  LUMO is     6   A =   0.294363
-
-  total scf energy =  -39.9766706601
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0047173243   0.0032439052   0.0001660121
-       2   H  -0.0002848599  -0.0032221983   0.0055950282
-       3   H  -0.0003061251  -0.0030673437  -0.0050190032
-       4   H   0.0051906114   0.0039977698   0.0001888169
-       5   C   0.0001176979  -0.0009521330  -0.0009308540
-
-  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 =   13.4394004976
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0204666228
-  Minimum orthogonalization residual = 0.0336797113
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9767181912 delta = 2.05547e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767363702 delta = 7.77533e-04
-                 14159 integrals
-  iter     3 energy =  -39.9767377912 delta = 2.06987e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767379411 delta = 4.65616e-05
-                 14158 integrals
-  iter     5 energy =  -39.9767379547 delta = 2.37017e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767379552 delta = 4.58062e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767379552 delta = 1.94071e-07
-
-  HOMO is     5   A =  -0.541615
-  LUMO is     6   A =   0.294858
-
-  total scf energy =  -39.9767379552
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0028378422   0.0017806486   0.0003297534
-       2   H   0.0004888877  -0.0031029660   0.0050359189
-       3   H   0.0001799215  -0.0032574392  -0.0042775244
-       4   H   0.0042582668   0.0023133873   0.0006398217
-       5   C  -0.0020892337   0.0022663693  -0.0017279696
-
-  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 =   13.4464066150
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0223798663
-  Minimum orthogonalization residual = 0.0336188419
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767158868 delta = 2.05450e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767539976 delta = 8.28674e-04
-                 14158 integrals
-  iter     3 energy =  -39.9767566719 delta = 2.58642e-04
-                 14138 integrals
-  iter     4 energy =  -39.9767569081 delta = 9.18569e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767569197 delta = 1.58016e-05
-                 14127 integrals
-  iter     6 energy =  -39.9767569203 delta = 4.93280e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767569202 delta = 1.84275e-07
-
-  HOMO is     5   A =  -0.541698
-  LUMO is     6   A =   0.295011
-
-  total scf energy =  -39.9767569202
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0042621855   0.0038733424   0.0002155879
-       2   H   0.0000628244  -0.0012748445   0.0024146252
-       3   H   0.0000653682  -0.0023783915  -0.0035553378
-       4   H   0.0038257488   0.0034714236   0.0002129235
-       5   C   0.0003082442  -0.0036915300   0.0007122011
-
-  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 =   13.4315163745
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0182906232
-  Minimum orthogonalization residual = 0.0337463062
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766710221 delta = 2.05303e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766956151 delta = 7.30009e-04
-                 14146 integrals
-  iter     3 energy =  -39.9766974933 delta = 2.01777e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766976594 delta = 5.71651e-05
-                 14141 integrals
-  iter     5 energy =  -39.9766976813 delta = 2.34103e-05
-                 14117 integrals
-  iter     6 energy =  -39.9766976821 delta = 6.30929e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766976819 delta = 1.73688e-07
-
-  HOMO is     5   A =  -0.541254
-  LUMO is     6   A =   0.294672
-
-  total scf energy =  -39.9766976819
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0032736003   0.0024489955   0.0001805070
-       2   H   0.0000813856  -0.0023969292   0.0032106272
-       3   H   0.0001555772  -0.0025126146  -0.0030876909
-       4   H   0.0074687227   0.0052459432   0.0001092710
-       5   C  -0.0044320853  -0.0027853949  -0.0004127143
-
-  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 =   13.4435328713
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0215856024
-  Minimum orthogonalization residual = 0.0336435656
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9766871999 delta = 2.05482e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767434255 delta = 9.36862e-04
-                 14147 integrals
-  iter     3 energy =  -39.9767470937 delta = 2.83614e-04
-                 14124 integrals
-  iter     4 energy =  -39.9767474362 delta = 9.49884e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767474684 delta = 2.61327e-05
-                 14137 integrals
-  iter     6 energy =  -39.9767474698 delta = 7.20339e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767474696 delta = 2.22365e-07
-
-  HOMO is     5   A =  -0.541709
-  LUMO is     6   A =   0.294946
-
-  total scf energy =  -39.9767474696
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0060088792   0.0036257242   0.0003918067
-       2   H  -0.0005668675  -0.0016133652   0.0027939923
-       3   H  -0.0000365465  -0.0022685794  -0.0034791979
-       4   H   0.0034498493   0.0022518153  -0.0001446848
-       5   C   0.0031624439  -0.0019955950   0.0004380838
-
-  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 =   13.4366667213
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0197163073
-  Minimum orthogonalization residual = 0.0337037789
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9766987590 delta = 2.05355e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767230818 delta = 6.19739e-04
-                 14150 integrals
-  iter     3 energy =  -39.9767246599 delta = 1.88213e-04
-                 14136 integrals
-  iter     4 energy =  -39.9767248102 delta = 6.64316e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767248157 delta = 1.46359e-05
-                 14136 integrals
-  iter     6 energy =  -39.9767248159 delta = 4.37150e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767248161 delta = 1.47423e-07
-
-  HOMO is     5   A =  -0.541552
-  LUMO is     6   A =   0.294798
-
-  total scf energy =  -39.9767248161
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0045973477   0.0029918143   0.0002529528
-       2   H  -0.0003585073  -0.0040010522   0.0051638871
-       3   H  -0.0005733909  -0.0033562742  -0.0035329599
-       4   H   0.0024410064   0.0021225600   0.0004665970
-       5   C   0.0030882395   0.0022429520  -0.0023504769
-
-  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 =   13.4137799917
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0134454412
-  Minimum orthogonalization residual = 0.0339014750
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766324316 delta = 2.05248e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766513832 delta = 8.11075e-04
-                 14148 integrals
-  iter     3 energy =  -39.9766532251 delta = 2.15797e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766534053 delta = 5.36783e-05
-                 14151 integrals
-  iter     5 energy =  -39.9766534277 delta = 2.68819e-05
-                 14126 integrals
-  iter     6 energy =  -39.9766534281 delta = 6.04898e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766534283 delta = 2.11693e-07
-
-  HOMO is     5   A =  -0.541764
-  LUMO is     6   A =   0.294289
-
-  total scf energy =  -39.9766534283
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0069459436   0.0051103066   0.0000900761
-       2   H   0.0001836658  -0.0031714131   0.0043833405
-       3   H   0.0001413030  -0.0034705459  -0.0045862930
-       4   H   0.0044951734   0.0031456477   0.0001312097
-       5   C   0.0021258014  -0.0016139954  -0.0000183333
-
-  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 =   13.4330680360
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0187108381
-  Minimum orthogonalization residual = 0.0337334793
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766403556 delta = 2.05527e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766911441 delta = 9.60016e-04
-                 14150 integrals
-  iter     3 energy =  -39.9766946135 delta = 2.79124e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766949335 delta = 7.96760e-05
-                 14150 integrals
-  iter     5 energy =  -39.9766949754 delta = 3.45990e-05
-                 14163 integrals
-  iter     6 energy =  -39.9766949768 delta = 7.86201e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766949768 delta = 2.27848e-07
-
-  HOMO is     5   A =  -0.540862
-  LUMO is     6   A =   0.294706
-
-  total scf energy =  -39.9766949768
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0040551871   0.0026332851  -0.0004582737
-       2   H   0.0000461348  -0.0014795089   0.0016366074
-       3   H  -0.0002993683  -0.0050741627  -0.0072917722
-       4   H   0.0040408597   0.0027992348  -0.0001177269
-       5   C   0.0002675609   0.0011211517   0.0062311654
-
-  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 =   13.4301059567
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0179118844
-  Minimum orthogonalization residual = 0.0337602368
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766817719 delta = 2.05379e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767051336 delta = 6.79464e-04
-                 14150 integrals
-  iter     3 energy =  -39.9767071440 delta = 2.10760e-04
-                 14130 integrals
-  iter     4 energy =  -39.9767073343 delta = 8.13654e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767073387 delta = 1.05029e-05
-                 14134 integrals
-  iter     6 energy =  -39.9767073390 delta = 3.67379e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767073391 delta = 1.71430e-07
-
-  HOMO is     5   A =  -0.541512
-  LUMO is     6   A =   0.294651
-
-  total scf energy =  -39.9767073391
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0028648526   0.0021594106   0.0005112799
-       2   H  -0.0003204440  -0.0035693970   0.0046979231
-       3   H   0.0005726289  -0.0044469608  -0.0057956921
-       4   H   0.0039106320   0.0027241230  -0.0003736308
-       5   C  -0.0012979644   0.0031328241   0.0009601199
-
-  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 =   13.4537145188
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0243789146
-  Minimum orthogonalization residual = 0.0335554907
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767609862 delta = 2.05557e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767844904 delta = 6.89275e-04
-                 14159 integrals
-  iter     3 energy =  -39.9767855840 delta = 1.64569e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767857146 delta = 3.64227e-05
-                 14156 integrals
-  iter     5 energy =  -39.9767857259 delta = 1.70978e-05
-                 14123 integrals
-  iter     6 energy =  -39.9767857266 delta = 4.64796e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767857265 delta = 1.33724e-07
-
-  HOMO is     5   A =  -0.542574
-  LUMO is     6   A =   0.295174
-
-  total scf energy =  -39.9767857265
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0035908245   0.0026395812  -0.0001646681
-       2   H   0.0002805814  -0.0026543554   0.0027312815
-       3   H   0.0003041716  -0.0028168544  -0.0033102766
-       4   H   0.0031069116   0.0018851732  -0.0001866906
-       5   C  -0.0001008401   0.0009464553   0.0009303537
-
-  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 =   13.4311611275
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0182133216
-  Minimum orthogonalization residual = 0.0337512336
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766922498 delta = 2.05255e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767106395 delta = 7.72461e-04
-                 14159 integrals
-  iter     3 energy =  -39.9767120530 delta = 2.03010e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767121983 delta = 4.73912e-05
-                 14159 integrals
-  iter     5 energy =  -39.9767122122 delta = 2.36278e-05
-                 14125 integrals
-  iter     6 energy =  -39.9767122126 delta = 4.76129e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767122126 delta = 2.03975e-07
-
-  HOMO is     5   A =  -0.541609
-  LUMO is     6   A =   0.294677
-
-  total scf energy =  -39.9767122126
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0054479484   0.0040893678  -0.0003372316
-       2   H  -0.0004850727  -0.0027743590   0.0032911791
-       3   H  -0.0001808296  -0.0026302845  -0.0040581093
-       4   H   0.0040621420   0.0035816737  -0.0006405684
-       5   C   0.0020517087  -0.0022663980   0.0017447302
-
-  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 =   13.4242055242
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0163075479
-  Minimum orthogonalization residual = 0.0338115455
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766576634 delta = 2.05354e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766848415 delta = 8.22688e-04
-                 14150 integrals
-  iter     3 energy =  -39.9766875005 delta = 2.56276e-04
-                 14132 integrals
-  iter     4 energy =  -39.9766877388 delta = 9.32186e-05
-                 14163 integrals
-  iter     5 energy =  -39.9766877476 delta = 1.47475e-05
-                 14127 integrals
-  iter     6 energy =  -39.9766877481 delta = 4.95188e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766877482 delta = 2.20672e-07
-
-  HOMO is     5   A =  -0.541617
-  LUMO is     6   A =   0.294522
-
-  total scf energy =  -39.9766877482
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0040471859   0.0020173973  -0.0002139494
-       2   H  -0.0000660421  -0.0045895363   0.0058732341
-       3   H  -0.0000687222  -0.0035030471  -0.0047703231
-       4   H   0.0044886638   0.0024221924  -0.0002114268
-       5   C  -0.0003067136   0.0036529936  -0.0006775348
-  The external rank is 6
-
-  Frequencies (cm-1; negative is imaginary):
-  A
-     1  3211.54
-     2  3211.44
-     3  3211.34
-     4  3123.93
-     5  1742.43
-     6  1742.38
-     7  1531.01
-     8  1530.99
-     9  1530.97
-
-  THERMODYNAMIC ANALYSIS:
-
-  Contributions to the nonelectronic enthalpy at 298.15 K:
-                     kJ/mol       kcal/mol
-    E0vib        =  124.6273      29.7866
-    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)   =  134.5865      32.1670
-
-  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)     =   63.0020      15.0578
-    S_vib(T)     =    0.1645       0.0393
-    S_el         =    0.0000       0.0000
-    Total entropy:
-    S_total(T,P) =  206.5166      49.3586
-  
-  Various data used for thermodynamic analysis:
-  
-  Nonlinear molecule
-  Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315
-  Point group: c1
-  Order of point group: 1
-  Rotational symmetry number: 1
-  Rotational temperatures (K): 7.5960, 7.5959, 7.5957
-  Electronic degeneracy: 1
-
-  Function Parameters:
-    value_accuracy    = 5.107893e-08 (1.000000e-07)
-    gradient_accuracy = 5.107893e-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 [    5.8899717120     6.8879339410     6.7800000000]
-         2     H [    6.7799491240     5.6293166870     7.6700000000]
-         3     H [    6.7799491240     5.6293166870     5.8900000000]
-         4     H [    7.6699037380     6.8879661810     6.7800000000]
-         5     C [    6.7799491240     6.2586166870     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:                         6.99 7.01
-  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:                 0.02 0.01
-      fock:                   0.16 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:                 0.00 0.00
-  hessian:                    6.51 6.52
-    compute gradient:         2.63 2.63
-      nuc rep:                0.00 0.00
-      one electron gradient:  0.33 0.34
-      overlap gradient:       0.09 0.09
-      two electron gradient:  2.20 2.20
-        contribution:         1.92 1.94
-          start thread:       1.92 1.93
-          stop thread:        -0.00 0.00
-        setup:                0.28 0.26
-    vector:                   3.82 3.83
-      density:                0.04 0.05
-      evals:                  0.16 0.12
-      extrap:                 0.10 0.14
-      fock:                   2.83 2.78
-        accum:                0.00 0.00
-        ao_gmat:              2.65 2.65
-          start thread:       2.64 2.64
-          stop thread:        0.00 0.00
-        init pmax:            0.02 0.01
-        local data:           0.06 0.04
-        setup:                0.02 0.01
-        sum:                  0.00 0.00
-        symm:                 0.05 0.06
-  input:                      0.10 0.10
-
-  End Time: Sat Apr 21 15:46:58 2012
-
Index: tests/regression/Fragmentation/Automation/pre/BondFragment05.out
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragment05.out	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,1083 +1,0 @@
-
-                    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
-
Index: tests/regression/Fragmentation/Automation/pre/BondFragment06.out
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragment06.out	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,1083 +1,0 @@
-
-                    MPQC: Massively Parallel Quantum Chemistry
-                                   Version 2.3.1
-
-  Machine:    i686-pc-linux-gnu
-  User:       heber@Atlas
-  Start Time: Sat Apr 21 15:47:05 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      = BondFragment06
-    restart_file  = BondFragment06.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 =   13.4351339093
-
-  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 =  -39.7763808687 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 = 9.76678e-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  -0.0000016307   0.0029443434  -0.0041658316
-       2   H  -0.0000016307   0.0029443434   0.0041658316
-       3   H   0.0041893005  -0.0029737362  -0.0000000000
-       4   H  -0.0041536141  -0.0029461076  -0.0000000000
-       5   C  -0.0000324249   0.0000311570  -0.0000000000
-
-  Value of the MolecularEnergy:  -39.9767391934
-
-
-  Gradient of the MolecularEnergy:
-      1   -0.0000016307
-      2    0.0029443434
-      3   -0.0041658316
-      4   -0.0000016307
-      5    0.0029443434
-      6    0.0041658316
-      7    0.0041893005
-      8   -0.0029737362
-      9   -0.0000000000
-     10   -0.0041536141
-     11   -0.0029461076
-     12   -0.0000000000
-     13   -0.0000324249
-     14    0.0000311570
-     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 =   13.4351339093
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0192898766
-  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 =  -39.9767391932 delta = 1.86232e-06
-                 14163 integrals
-  iter     3 energy =  -39.9767391933 delta = 8.54118e-07
-                 14163 integrals
-  iter     4 energy =  -39.9767391934 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  -0.0000016307   0.0029443437  -0.0041658321
-       2   H  -0.0000016307   0.0029443437   0.0041658321
-       3   H   0.0041893010  -0.0029737366  -0.0000000000
-       4   H  -0.0041536146  -0.0029461079   0.0000000000
-       5   C  -0.0000324249   0.0000311570   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 =   13.4484172484
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0229228942
-  Minimum orthogonalization residual = 0.0336012774
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767595989 delta = 2.05487e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767680632 delta = 4.23146e-04
-                 14157 integrals
-  iter     3 energy =  -39.9767685454 delta = 1.07629e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767685980 delta = 2.48458e-05
-                 14155 integrals
-  iter     5 energy =  -39.9767686039 delta = 1.27934e-05
-                 14136 integrals
-  iter     6 energy =  -39.9767686042 delta = 3.25373e-06
-
-  HOMO is     5   A =  -0.542554
-  LUMO is     6   A =   0.295056
-
-  total scf energy =  -39.9767686042
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0001435662   0.0033269285  -0.0037693669
-       2   H  -0.0002383760   0.0018991628   0.0018577648
-       3   H   0.0036494996  -0.0029085044  -0.0001414283
-       4   H  -0.0040474964  -0.0031217940   0.0002423461
-       5   C   0.0004928067   0.0008042072   0.0018106843
-
-  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 =   13.4417383053
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0210822128
-  Minimum orthogonalization residual = 0.0336576306
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766706844 delta = 2.05361e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767208508 delta = 8.60663e-04
-                 14157 integrals
-  iter     3 energy =  -39.9767241999 delta = 2.59835e-04
-                 14136 integrals
-  iter     4 energy =  -39.9767245157 delta = 9.63252e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767245282 delta = 1.68501e-05
-                 14142 integrals
-  iter     6 energy =  -39.9767245292 delta = 6.59661e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767245292 delta = 2.03807e-07
-
-  HOMO is     5   A =  -0.541465
-  LUMO is     6   A =   0.294896
-
-  total scf energy =  -39.9767245292
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0000013085   0.0016343550  -0.0020687305
-       2   H   0.0000755031   0.0034992119   0.0050179157
-       3   H   0.0063860676  -0.0046823099   0.0001960033
-       4   H  -0.0016764076  -0.0014020098   0.0001179345
-       5   C  -0.0047864716   0.0009507528  -0.0032631230
-
-  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 =   13.4239794946
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0162535240
-  Minimum orthogonalization residual = 0.0338132844
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766468185 delta = 2.05284e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766891636 delta = 9.81993e-04
-                 14143 integrals
-  iter     3 energy =  -39.9766926847 delta = 2.88576e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766930053 delta = 8.75199e-05
-                 14145 integrals
-  iter     5 energy =  -39.9766930413 delta = 3.21558e-05
-                 14163 integrals
-  iter     6 energy =  -39.9766930424 delta = 7.33859e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766930424 delta = 2.61578e-07
-
-  HOMO is     5   A =  -0.541603
-  LUMO is     6   A =   0.294519
-
-  total scf energy =  -39.9766930424
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0001989959   0.0035400107  -0.0049606709
-       2   H  -0.0001875269   0.0033976649   0.0037337945
-       3   H   0.0051261278  -0.0034519367  -0.0005106292
-       4   H  -0.0048469388  -0.0029814401  -0.0005198130
-       5   C   0.0001073338  -0.0005042988   0.0022573185
-
-  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 =   13.4225176383
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0158374269
-  Minimum orthogonalization residual = 0.0338263467
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766431664 delta = 2.05388e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766688294 delta = 7.83198e-04
-                 14151 integrals
-  iter     3 energy =  -39.9766712449 delta = 2.40638e-04
-                 14128 integrals
-  iter     4 energy =  -39.9766714542 delta = 9.01359e-05
-                 14163 integrals
-  iter     5 energy =  -39.9766714610 delta = 1.19687e-05
-                 14117 integrals
-  iter     6 energy =  -39.9766714608 delta = 1.78038e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766714612 delta = 2.02131e-07
-
-  HOMO is     5   A =  -0.540790
-  LUMO is     6   A =   0.294481
-
-  total scf energy =  -39.9766714612
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0002805478   0.0042225167  -0.0048498745
-       2   H  -0.0002974489   0.0049450319   0.0066241055
-       3   H   0.0030616159  -0.0022129591   0.0003655840
-       4   H  -0.0041000206  -0.0025434584   0.0003817285
-       5   C   0.0016164014  -0.0044111311  -0.0025215434
-
-  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 =   13.4307316612
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0180886142
-  Minimum orthogonalization residual = 0.0337552706
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766808132 delta = 2.05453e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767134147 delta = 8.17766e-04
-                 14158 integrals
-  iter     3 energy =  -39.9767159470 delta = 2.53012e-04
-                 14135 integrals
-  iter     4 energy =  -39.9767161704 delta = 8.60503e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767161880 delta = 1.80910e-05
-                 14131 integrals
-  iter     6 energy =  -39.9767161887 delta = 4.98261e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767161885 delta = 1.86742e-07
-
-  HOMO is     5   A =  -0.541889
-  LUMO is     6   A =   0.294669
-
-  total scf energy =  -39.9767161885
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0002766137   0.0038208379  -0.0052492280
-       2   H   0.0005168272   0.0029486343   0.0036802421
-       3   H   0.0041560178  -0.0034317294   0.0002289940
-       4   H  -0.0036463067  -0.0032411050  -0.0005641760
-       5   C  -0.0007499246  -0.0000966378   0.0019041679
-
-  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 =   13.4368610577
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0197489360
-  Minimum orthogonalization residual = 0.0337005383
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766459063 delta = 2.05443e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767026523 delta = 9.44650e-04
-                 14149 integrals
-  iter     3 energy =  -39.9767066014 delta = 2.92149e-04
-                 14126 integrals
-  iter     4 energy =  -39.9767069727 delta = 1.09097e-04
-                 14163 integrals
-  iter     5 energy =  -39.9767069869 delta = 1.74616e-05
-                 14138 integrals
-  iter     6 energy =  -39.9767069878 delta = 6.47715e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767069879 delta = 2.21906e-07
-
-  HOMO is     5   A =  -0.541109
-  LUMO is     6   A =   0.294790
-
-  total scf energy =  -39.9767069879
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0003095408   0.0009934223  -0.0013889668
-       2   H  -0.0002505311   0.0035803242   0.0051690282
-       3   H   0.0029166362  -0.0026680618   0.0000919146
-       4   H  -0.0064632459  -0.0047824994   0.0000271217
-       5   C   0.0041066816   0.0028768147  -0.0038990976
-
-  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 =   13.4480282659
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0228177217
-  Minimum orthogonalization residual = 0.0336038884
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9766908738 delta = 2.05479e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767560948 delta = 1.01524e-03
-                 14150 integrals
-  iter     3 energy =  -39.9767605261 delta = 3.09407e-04
-                 14123 integrals
-  iter     4 energy =  -39.9767609343 delta = 1.07948e-04
-                 14163 integrals
-  iter     5 energy =  -39.9767609654 delta = 2.57476e-05
-                 14137 integrals
-  iter     6 energy =  -39.9767609671 delta = 7.69202e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767609667 delta = 2.41945e-07
-
-  HOMO is     5   A =  -0.542186
-  LUMO is     6   A =   0.295044
-
-  total scf energy =  -39.9767609667
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0000284251   0.0033066850  -0.0050615014
-       2   H  -0.0003675537   0.0033687727   0.0044744886
-       3   H   0.0020254222  -0.0017424649  -0.0005002040
-       4   H  -0.0025575775  -0.0018428334  -0.0001644689
-       5   C   0.0009281340  -0.0030901593   0.0012516857
-
-  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 =   13.4266938511
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0169894210
-  Minimum orthogonalization residual = 0.0337898420
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766744508 delta = 2.05261e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766964367 delta = 8.08846e-04
-                 14154 integrals
-  iter     3 energy =  -39.9766982938 delta = 2.19474e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766984710 delta = 5.52184e-05
-                 14145 integrals
-  iter     5 energy =  -39.9766984932 delta = 2.73636e-05
-                 14115 integrals
-  iter     6 energy =  -39.9766984935 delta = 5.88067e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766984938 delta = 2.10085e-07
-
-  HOMO is     5   A =  -0.542026
-  LUMO is     6   A =   0.294578
-
-  total scf energy =  -39.9766984938
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0007710821   0.0029967494  -0.0038988651
-       2   H   0.0003289622   0.0043114324   0.0056528539
-       3   H   0.0048425959  -0.0031583766  -0.0002750562
-       4   H  -0.0034654401  -0.0029595000   0.0001720271
-       5   C  -0.0024772000  -0.0011903051  -0.0016509597
-
-  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 =   13.4525950985
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0240672795
-  Minimum orthogonalization residual = 0.0335654780
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767512306 delta = 2.05572e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767747020 delta = 7.64111e-04
-                 14163 integrals
-  iter     3 energy =  -39.9767759764 delta = 1.93206e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767761289 delta = 4.22922e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767761404 delta = 2.08566e-05
-                 14124 integrals
-  iter     6 energy =  -39.9767761407 delta = 4.53628e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767761408 delta = 1.88368e-07
-
-  HOMO is     5   A =  -0.542104
-  LUMO is     6   A =   0.295148
-
-  total scf energy =  -39.9767761408
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0000864407   0.0025845556  -0.0031401385
-       2   H   0.0004039173   0.0035569479   0.0045576276
-       3   H   0.0027103312  -0.0012551285   0.0002660659
-       4   H  -0.0031846112  -0.0018104241  -0.0002199277
-       5   C   0.0001568034  -0.0030759508  -0.0014636273
-
-  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 =   13.4218761481
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0156639705
-  Minimum orthogonalization residual = 0.0338316475
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766726584 delta = 2.05199e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766841083 delta = 8.39917e-04
-                 14149 integrals
-  iter     3 energy =  -39.9766854415 delta = 1.99005e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766856114 delta = 4.24095e-05
-                 14148 integrals
-  iter     5 energy =  -39.9766856196 delta = 1.74545e-05
-                 14163 integrals
-  iter     6 energy =  -39.9766856197 delta = 4.10074e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766856197 delta = 2.25276e-07
-
-  HOMO is     5   A =  -0.541767
-  LUMO is     6   A =   0.294471
-
-  total scf energy =  -39.9766856197
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0001473019   0.0025634160  -0.0045599175
-       2   H   0.0002381405   0.0039574359   0.0064359236
-       3   H   0.0047284324  -0.0030389689   0.0001408964
-       4   H  -0.0042594552  -0.0027705616  -0.0002428295
-       5   C  -0.0005598158  -0.0007113215  -0.0017740730
-
-  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 =   13.4287588509
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0175325849
-  Minimum orthogonalization residual = 0.0337703227
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766382361 delta = 2.05445e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766811317 delta = 8.63805e-04
-                 14149 integrals
-  iter     3 energy =  -39.9766844806 delta = 2.61145e-04
-                 14130 integrals
-  iter     4 energy =  -39.9766847922 delta = 9.38837e-05
-                 14163 integrals
-  iter     5 energy =  -39.9766848100 delta = 1.86382e-05
-                 14142 integrals
-  iter     6 energy =  -39.9766848112 delta = 6.77920e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766848111 delta = 2.11063e-07
-
-  HOMO is     5   A =  -0.541250
-  LUMO is     6   A =   0.294611
-
-  total scf energy =  -39.9766848111
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0000082537   0.0042204198  -0.0062192227
-       2   H  -0.0000770845   0.0023840113   0.0033079008
-       3   H   0.0019314515  -0.0012224465  -0.0001884489
-       4   H  -0.0065770024  -0.0044432684  -0.0001234750
-       5   C   0.0047308891  -0.0009387162   0.0032232458
-
-  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 =   13.4461706392
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0223231505
-  Minimum orthogonalization residual = 0.0336206679
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9767093868 delta = 2.05517e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767586160 delta = 9.84142e-04
-                 14150 integrals
-  iter     3 energy =  -39.9767621317 delta = 2.90356e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767624499 delta = 8.54883e-05
-                 14150 integrals
-  iter     5 energy =  -39.9767624865 delta = 3.31526e-05
-                 14163 integrals
-  iter     6 energy =  -39.9767624877 delta = 7.09099e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767624877 delta = 2.40906e-07
-
-  HOMO is     5   A =  -0.542383
-  LUMO is     6   A =   0.295008
-
-  total scf energy =  -39.9767624877
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0001929856   0.0023407498  -0.0033589080
-       2   H   0.0001852432   0.0024912080   0.0046042281
-       3   H   0.0032509826  -0.0024948360   0.0005089588
-       4   H  -0.0034644435  -0.0029134418   0.0005187972
-       5   C  -0.0001647678   0.0005763200  -0.0022730761
-
-  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 =   13.4477546280
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0227395935
-  Minimum orthogonalization residual = 0.0336072974
-  Beginning iterations.  Basis is 3-21G.
-                 14142 integrals
-  iter     1 energy =  -39.9767068794 delta = 2.05415e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767470596 delta = 7.88330e-04
-                 14163 integrals
-  iter     3 energy =  -39.9767494819 delta = 2.41312e-04
-                 14139 integrals
-  iter     4 energy =  -39.9767496987 delta = 8.99437e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767496976 delta = 1.07995e-05
-                 14136 integrals
-  iter     6 energy =  -39.9767496978 delta = 2.69742e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767496978 delta = 1.75285e-07
-
-  HOMO is     5   A =  -0.541628
-  LUMO is     6   A =   0.295037
-
-  total scf energy =  -39.9767496978
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0002730532   0.0016700695  -0.0034794972
-       2   H   0.0002841465   0.0008882559   0.0016191766
-       3   H   0.0052984363  -0.0037229941  -0.0003737127
-       4   H  -0.0042139263  -0.0033551143  -0.0003857454
-       5   C  -0.0016417097   0.0045197830   0.0026197786
-
-  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 =   13.4394779045
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0204806000
-  Minimum orthogonalization residual = 0.0336793349
-  Beginning iterations.  Basis is 3-21G.
-                 14134 integrals
-  iter     1 energy =  -39.9767081115 delta = 2.05349e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767409469 delta = 8.14584e-04
-                 14155 integrals
-  iter     3 energy =  -39.9767434859 delta = 2.51183e-04
-                 14135 integrals
-  iter     4 energy =  -39.9767437110 delta = 8.78111e-05
-                 14163 integrals
-  iter     5 energy =  -39.9767437159 delta = 1.70830e-05
-                 14131 integrals
-  iter     6 energy =  -39.9767437162 delta = 4.97393e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767437164 delta = 1.89777e-07
-
-  HOMO is     5   A =  -0.541935
-  LUMO is     6   A =   0.294862
-
-  total scf energy =  -39.9767437164
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0002730415   0.0020562199  -0.0030682303
-       2   H  -0.0005228710   0.0029384097   0.0046519275
-       3   H   0.0042207680  -0.0025157947  -0.0002299373
-       4   H  -0.0046647197  -0.0026531871   0.0005662644
-       5   C   0.0006937813   0.0001743522  -0.0019200242
-
-  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 =   13.4335836510
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0188521943
-  Minimum orthogonalization residual = 0.0337289518
-  Beginning iterations.  Basis is 3-21G.
-                 14130 integrals
-  iter     1 energy =  -39.9766389180 delta = 2.05365e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766922070 delta = 9.40755e-04
-                 14146 integrals
-  iter     3 energy =  -39.9766961552 delta = 2.90708e-04
-                 14124 integrals
-  iter     4 energy =  -39.9766965283 delta = 1.10725e-04
-                 14163 integrals
-  iter     5 energy =  -39.9766965388 delta = 1.60807e-05
-                 14135 integrals
-  iter     6 energy =  -39.9766965397 delta = 6.19962e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766965397 delta = 2.29745e-07
-
-  HOMO is     5   A =  -0.541085
-  LUMO is     6   A =   0.294718
-
-  total scf energy =  -39.9766965397
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0003195261   0.0048376553  -0.0068569365
-       2   H   0.0002444575   0.0023023602   0.0031597503
-       3   H   0.0054622882  -0.0032706311  -0.0000919024
-       4   H  -0.0017665027  -0.0010589554  -0.0000220873
-       5   C  -0.0042597690  -0.0028104290   0.0038111759
-
-  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 =   13.4223007123
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0157806901
-  Minimum orthogonalization residual = 0.0338272350
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766171790 delta = 2.05327e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766753822 delta = 1.01257e-03
-                 14143 integrals
-  iter     3 energy =  -39.9766797951 delta = 3.06834e-04
-                 14119 integrals
-  iter     4 energy =  -39.9766802140 delta = 1.09458e-04
-                 14163 integrals
-  iter     5 energy =  -39.9766802319 delta = 2.38293e-05
-                 14133 integrals
-  iter     6 energy =  -39.9766802329 delta = 7.74655e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766802333 delta = 2.53688e-07
-
-  HOMO is     5   A =  -0.541654
-  LUMO is     6   A =   0.294477
-
-  total scf energy =  -39.9766802333
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0000243310   0.0025734704  -0.0032617569
-       2   H   0.0003623310   0.0025229867   0.0038583172
-       3   H   0.0063111756  -0.0041733581   0.0005097237
-       4   H  -0.0057250910  -0.0040362555   0.0001682870
-       5   C  -0.0009727467   0.0031131564  -0.0012745709
-
-  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 =   13.4435005320
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0215864615
-  Minimum orthogonalization residual = 0.0336439181
-  Beginning iterations.  Basis is 3-21G.
-                 14138 integrals
-  iter     1 energy =  -39.9767199601 delta = 2.05540e-01
-                 14163 integrals
-  iter     2 energy =  -39.9767490871 delta = 8.14669e-04
-                 14160 integrals
-  iter     3 energy =  -39.9767509519 delta = 2.22402e-04
-                 14163 integrals
-  iter     4 energy =  -39.9767511318 delta = 5.41466e-05
-                 14160 integrals
-  iter     5 energy =  -39.9767511536 delta = 2.74736e-05
-                 14127 integrals
-  iter     6 energy =  -39.9767511542 delta = 5.69441e-06
-                 14163 integrals
-  iter     7 energy =  -39.9767511543 delta = 1.92437e-07
-
-  HOMO is     5   A =  -0.541748
-  LUMO is     6   A =   0.294948
-
-  total scf energy =  -39.9767511543
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H  -0.0007750349   0.0028967409  -0.0044408582
-       2   H  -0.0003244313   0.0015616957   0.0026508107
-       3   H   0.0035348646  -0.0027841249   0.0002730043
-       4   H  -0.0048390423  -0.0029259529  -0.0001725133
-       5   C   0.0024036440   0.0012516411   0.0016895565
-
-  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 =   13.4176621666
-
-  integral intermediate storage = 25746 bytes
-  integral cache = 31971806 bytes
-  Using symmetric orthogonalization.
-  n(basis):            17
-  Maximum orthogonalization residual = 4.0145132184
-  Minimum orthogonalization residual = 0.0338687057
-  Beginning iterations.  Basis is 3-21G.
-                 14126 integrals
-  iter     1 energy =  -39.9766557191 delta = 2.05229e-01
-                 14163 integrals
-  iter     2 energy =  -39.9766648799 delta = 7.55305e-04
-                 14147 integrals
-  iter     3 energy =  -39.9766661444 delta = 1.88735e-04
-                 14163 integrals
-  iter     4 energy =  -39.9766662892 delta = 4.27483e-05
-                 14149 integrals
-  iter     5 energy =  -39.9766663010 delta = 2.06973e-05
-                 14127 integrals
-  iter     6 energy =  -39.9766663016 delta = 4.73524e-06
-                 14163 integrals
-  iter     7 energy =  -39.9766663013 delta = 2.24992e-07
-
-  HOMO is     5   A =  -0.541324
-  LUMO is     6   A =   0.294378
-
-  total scf energy =  -39.9766663013
-
-  SCF::compute: gradient accuracy = 1.0000000e-05
-
-  Total Gradient:
-       1   H   0.0000829115   0.0032991756  -0.0051907857
-       2   H  -0.0004030588   0.0023304283   0.0037675946
-       3   H   0.0056332369  -0.0046784418  -0.0002698212
-       4   H  -0.0051053142  -0.0040739169   0.0002205318
-       5   C  -0.0002077753   0.0031227548   0.0014724804
-  The external rank is 6
-
-  Frequencies (cm-1; negative is imaginary):
-  A
-     1  3211.40
-     2  3211.30
-     3  3210.89
-     4  3123.74
-     5  1742.44
-     6  1742.41
-     7  1531.09
-     8  1531.03
-     9  1530.97
-
-  THERMODYNAMIC ANALYSIS:
-
-  Contributions to the nonelectronic enthalpy at 298.15 K:
-                     kJ/mol       kcal/mol
-    E0vib        =  124.6226      29.7855
-    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)   =  134.5818      32.1658
-
-  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    = 3.758880e-08 (1.000000e-07)
-    gradient_accuracy = 3.758880e-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 [    6.7799205740     6.8880626260     5.8900000000]
-         2     H [    6.7799205740     6.8880626260     7.6700000000]
-         3     H [    7.6699205740     5.6293626260     6.7800000000]
-         4     H [    5.8899659600     5.6294131320     6.7800000000]
-         5     C [    6.7799205740     6.2587626260     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:                         6.99 7.06
-  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:                   0.16 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:                 0.00 0.00
-  hessian:                    6.51 6.57
-    compute gradient:         2.66 2.69
-      nuc rep:                0.00 0.00
-      one electron gradient:  0.35 0.35
-      overlap gradient:       0.09 0.09
-      two electron gradient:  2.22 2.26
-        contribution:         1.97 2.00
-          start thread:       1.96 1.99
-          stop thread:        0.00 0.00
-        setup:                0.25 0.26
-    vector:                   3.80 3.82
-      density:                0.04 0.05
-      evals:                  0.14 0.12
-      extrap:                 0.13 0.14
-      fock:                   2.77 2.76
-        accum:                -0.00 0.00
-        ao_gmat:              2.60 2.63
-          start thread:       2.58 2.62
-          stop thread:        -0.00 0.00
-        init pmax:            0.01 0.01
-        local data:           0.04 0.04
-        setup:                0.02 0.01
-        sum:                  -0.00 0.00
-        symm:                 0.07 0.06
-  input:                      0.10 0.10
-
-  End Time: Sat Apr 21 15:47:12 2012
-
Index: tests/regression/Fragmentation/Automation/pre/BondFragmentAdjacency.dat
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragmentAdjacency.dat	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,23 +1,0 @@
-0	16	
-1	16	
-2	17	
-3	17	
-4	18	
-5	18	
-6	19	
-7	19	
-8	20	
-9	20	
-10	21	
-11	21	
-12	21	
-13	22	
-14	22	
-15	22	
-16	0	1	17	18	
-17	16	2	3	19	
-18	4	5	20	16	
-19	17	6	7	21	
-20	18	8	9	22	
-21	19	11	12	10	
-22	14	15	13	20	
Index: tests/regression/Fragmentation/Automation/pre/BondFragmentForces-Factors.dat
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragmentForces-Factors.dat	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,7 +1,0 @@
-0	1	-1	-1	16	
--1	2	3	-1	17	
-4	5	-1	-1	18	
--1	6	7	-1	19	
--1	8	9	-1	20	
--1	11	12	10	21	
-14	15	13	-1	22	
Index: tests/regression/Fragmentation/Automation/pre/BondFragmentKeySets.dat
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragmentKeySets.dat	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,7 +1,0 @@
-16
-17
-18
-19
-20
-21
-22
Index: tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-molecuilderrun.at
===================================================================
--- tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-molecuilderrun.at	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,45 +1,0 @@
-### fragment the molecule and check the number of configs
-
-AT_SETUP([Fragmentation - Automation: MoleCuilder Action])
-AT_KEYWORDS([fragmentation automation molecuilder server worker])
-
-# check that ports are unique over all tests such that they may run in parallel
-WORKERPORT=1065
-CONTROLLERPORT=1066
-WORKERLISTENPORT=1067
-
-# create job files for stand-in mpqc
-i=0
-while test -e ${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/BondFragment`printf %02d $i`.out; do
-  nr=`printf %02d $i`
-  echo "Creating Job${nr}.in"
-  echo "${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/BondFragment${nr}.out" >Job${nr}.in
-  ((i+=1))
-done
-
-# start service in background
-${AUTOTEST_PATH}/Server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
-server_pid=$!
-AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
-
-# enlist a worker to work on jobs
-${AUTOTEST_PATH}/PoolWorker -v 5 --signal 2 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
-worker_pid=$!
-AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
-
-# use molecuilder to add jobs, wait for their completion and obtain results
-AT_CHECK([../../molecuilder -v 3 --fragment-automation --fragment-executable "../../mpqc" --fragment-path "${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/" --fragment-jobs Job??.in --server-address 127.0.0.1 --server-port $CONTROLLERPORT], 0, [stdout], [ignore])
-AT_CHECK([fgrep "There are 7 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
-AT_CHECK([fgrep "There are 23 atoms" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
-AT_CHECK([fgrep "Resulting energy is -279.837" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
-AT_CHECK([fgrep "Resulting forces are" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
-
-# removeall to remove workers, then shutdown for server itself
-AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
-AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
-
-# check that server is truely down
-AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
-AT_CHECK([kill $server_pid $worker_pid], 1, [ignore], [ignore])
-
-AT_CLEANUP
Index: tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-mpqc-jobs.at
===================================================================
--- tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-mpqc-jobs.at	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,51 +1,0 @@
-### test mpqc jobs 
-
-# perform test with PoolWorkers using stastand-inn mpqc
-AT_SETUP([Fragmentation - Automation: mpqc jobs])
-AT_KEYWORDS([fragmentation automation server poolworker mpqc])
-
-# check that ports are unique over all tests such that they may run in parallel
-WORKERPORT=1060
-CONTROLLERPORT=1061
-WORKERLISTENPORT=1062
-
-# create job files for stand-in mpqc
-i=0
-while test -e ${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/BondFragment`printf %02d $i`.out; do
-  nr=`printf %02d $i`
-  echo "Creating Job${nr}.in"
-  echo "${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/BondFragment${nr}.out" >Job${nr}.in
-  ((i+=1))
-done
-
-# start service in background
-${AUTOTEST_PATH}/Server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
-server_pid=$!
-AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
-
-# add jobs
-AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command addjobs --executable "../../mpqc" --jobfiles Job??.in], 0, [ignore], [ignore], [kill $server_pid])
-
-# enlist a worker to work on jobs
-${AUTOTEST_PATH}/PoolWorker -v 5 --signal 2 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
-worker_pid=$!
-AT_CHECK([sleep 5], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
-
-# send removeall to server such that all workers shutdown
-AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
-
-# check number of done jobs
-AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command receivempqc --fragment-path ${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/], 0, [stdout], [ignore], [kill $server_pid])
-AT_CHECK([fgrep "There are 7 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid])
-AT_CHECK([fgrep "There are 23 atoms" stdout], 0, [ignore], [ignore], [kill $server_pid])
-AT_CHECK([fgrep "Resulting energy is -279.837" stdout], 0, [ignore], [ignore], [kill $server_pid])
-AT_CHECK([fgrep "Resulting forces are" stdout], 0, [ignore], [ignore], [kill $server_pid])
-
-# shutdown controller socket 
-AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid])
-
-# check that server is truely down
-AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
-AT_CHECK([kill $server_pid], 1, [ignore], [ignore])
-
-AT_CLEANUP
Index: tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-stand-in-mpqc.at
===================================================================
--- tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-stand-in-mpqc.at	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ 	(revision )
@@ -1,18 +1,0 @@
-### test stand-in mpqc program
-
-# first check that out stand-in mpqc does what it should do
-AT_SETUP([Fragmentation - Automation: Stand-in mpqc])
-AT_KEYWORDS([fragmentation automation mpqcstub ])
-
-# check failure when no file is given
-AT_CHECK([../../mpqc], 134, [ignore], [ignore])
-
-# Create Job00.in
-AT_CHECK([echo "${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/BondFragment00.out" >Job00.in], 0)
-
-# check prints the output file when given input file
-AT_CHECK([../../mpqc Job00.in], 0, [stdout], [ignore])
-AT_CHECK([diff stdout ${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/BondFragment00.out], 0, [ignore], [ignore])
-
-AT_CLEANUP
-
Index: tests/regression/Fragmentation/testsuite-fragmentation.at
===================================================================
--- tests/regression/Fragmentation/testsuite-fragmentation.at	(revision edecbab733e2e5f7d3ca8b8784d033c00dca3c0d)
+++ tests/regression/Fragmentation/testsuite-fragmentation.at	(revision 004d5c87ea6293a9829cd1f88041c885baa3bb18)
@@ -6,11 +6,2 @@
 # check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
 m4_include([Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at])
-
-# check whether stand-in mpqc program works
-m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-stand-in-mpqc.at])
-
-# check whether mpqc jobs work
-m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-mpqc-jobs.at])
-
-# check whether molecuilder may act as controller
-m4_include([Fragmentation/Automation/testsuite-fragmentation-automation-molecuilderrun.at])
