1
1
******************************************************************************
2
tstart called on kenny.ca.sandia.gov
3
Wed Aug 27 19:17:58 2003
10
LABEL = STO-3G SCF H2O optimization using exterma/zmatrix
2
PSI3 started on diadem.giga.net at Sun Dec 14 13:29:10 2008
4
-----------------------------------------------------------------------
5
PSI3: An Open-Source Ab Initio Electronic Structure Package
8
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
9
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
10
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
11
-----------------------------------------------------------------------
13
PSI3 will perform a RHF SCF gradient computation.
14
Using the user provided execution list from 'exec'.
16
The following programs will be executed:
28
******************************************************************************
29
INPUT tstart called on diadem.giga.net
30
Sun Dec 14 13:29:11 2008
36
LABEL = STO-3G SCF C2H4 opt using extrema/delocalized coordinates
41
Parsed basis sets from /home/users/crawdad/src/psi-3-4/lib/pbasis.dat
42
Coordinates after reading z-matrices
46
1 0.0000000 0.0000000 0.0000000
47
2 0.0000000 0.0000000 2.4755410
48
3 1.7307848 0.0000000 -1.0815144
49
4 -1.7307848 -0.0000000 -1.0815144
50
5 -1.7307848 0.0000000 3.5570554
51
6 1.7307848 0.0000000 3.5570554
15
53
-Geometry before Center-of-Mass shift (a.u.):
17
------------ ----------------- ----------------- -----------------
18
CARBON 0.000000000000 0.000000000000 0.000000000000
19
CARBON 0.000000000000 0.000000000000 2.475541045038
20
HYDROGEN 1.730784809021 0.000000000000 -1.081514381908
21
HYDROGEN -1.730784809021 -0.000000000000 -1.081514381908
22
HYDROGEN -1.730784809021 0.000000000000 3.557055426946
23
HYDROGEN 1.730784809021 0.000000000000 3.557055426946
55
------ ----------------- ----------------- -----------------
56
C 0.000000000000 0.000000000000 0.000000000000
57
C 0.000000000000 0.000000000000 2.475541045038
58
H 1.730784809021 0.000000000000 -1.081514381908
59
H -1.730784809021 -0.000000000000 -1.081514381908
60
H -1.730784809021 0.000000000000 3.557055426946
61
H 1.730784809021 0.000000000000 3.557055426946
26
64
-Rotational constants (cm-1) :
125
Atom All Primitives // Unique Primitives // Shells
126
---- ---------------------------------------------
127
1 6s 3p // 6s // 2s 1p
128
2 6s 3p // 6s // 2s 1p
87
135
-Unique atoms in the canonical coordinate system (a.u.):
89
------------ ----------------- ----------------- -----------------
90
CARBON 1.237770522519 0.000000000000 -0.000000000000
91
HYDROGEN 2.319284904427 1.730784809021 0.000000000000
137
------ ----------------- ----------------- -----------------
138
C 1.237770522519 0.000000000000 -0.000000000000
139
H 2.319284904427 1.730784809021 0.000000000000
94
142
-Geometry in the canonical coordinate system (a.u.):
96
------------ ----------------- ----------------- -----------------
97
CARBON -1.237770522519 0.000000000000 0.000000000000
98
CARBON 1.237770522519 0.000000000000 -0.000000000000
99
HYDROGEN -2.319284904427 1.730784809021 0.000000000000
100
HYDROGEN -2.319284904427 -1.730784809021 -0.000000000000
101
HYDROGEN 2.319284904427 -1.730784809021 -0.000000000000
102
HYDROGEN 2.319284904427 1.730784809021 0.000000000000
144
------ ----------------- ----------------- -----------------
145
C -1.237770522519 0.000000000000 0.000000000000
146
C 1.237770522519 0.000000000000 -0.000000000000
147
H -2.319284904427 1.730784809021 0.000000000000
148
H -2.319284904427 -1.730784809021 -0.000000000000
149
H 2.319284904427 -1.730784809021 0.000000000000
150
H 2.319284904427 1.730784809021 0.000000000000
105
153
-Geometry in the canonical coordinate system (Angstrom):
107
------------ ----------------- ----------------- -----------------
108
CARBON -0.655000000000 0.000000000000 0.000000000000
109
CARBON 0.655000000000 0.000000000000 -0.000000000000
110
HYDROGEN -1.227312805372 0.915891943849 0.000000000000
111
HYDROGEN -1.227312805372 -0.915891943849 -0.000000000000
112
HYDROGEN 1.227312805372 -0.915891943849 -0.000000000000
113
HYDROGEN 1.227312805372 0.915891943849 0.000000000000
155
------ ----------------- ----------------- -----------------
156
C -0.655000000000 0.000000000000 0.000000000000
157
C 0.655000000000 0.000000000000 -0.000000000000
158
H -1.227312805372 0.915891943849 0.000000000000
159
H -1.227312805372 -0.915891943849 -0.000000000000
160
H 1.227312805372 -0.915891943849 0.000000000000
161
H 1.227312805372 0.915891943849 0.000000000000
116
164
-Geometry in the reference coordinate system (a.u.):
118
------------ ----------------- ----------------- -----------------
119
CARBON -1.237770522519 0.000000000000 0.000000000000
120
CARBON 1.237770522519 0.000000000000 -0.000000000000
121
HYDROGEN -2.319284904427 1.730784809021 0.000000000000
122
HYDROGEN -2.319284904427 -1.730784809021 -0.000000000000
123
HYDROGEN 2.319284904427 -1.730784809021 -0.000000000000
124
HYDROGEN 2.319284904427 1.730784809021 0.000000000000
166
------ ----------------- ----------------- -----------------
167
C -1.237770522519 0.000000000000 0.000000000000
168
C 1.237770522519 0.000000000000 -0.000000000000
169
H -2.319284904427 1.730784809021 0.000000000000
170
H -2.319284904427 -1.730784809021 -0.000000000000
171
H 2.319284904427 -1.730784809021 0.000000000000
172
H 2.319284904427 1.730784809021 0.000000000000
127
175
--------------------------------------------------------------------------
1557
1639
Cartesian Coordinates (angstroms):
1559
1641
--------------- --------------- ---------------
1560
CARBON -0.6530151436 0.0000000000 0.0000000000
1561
CARBON 0.6530151436 0.0000000000 0.0000000000
1562
HYDROGEN -1.2292053306 0.9158056138 0.0000000000
1563
HYDROGEN -1.2292053306 -0.9158056138 -0.0000000000
1564
HYDROGEN 1.2292053306 -0.9158056138 -0.0000000000
1565
HYDROGEN 1.2292053306 0.9158056138 0.0000000000
1567
Cartesian Gradients (a.u):
1569
--------------- --------------- ---------------
1570
CARBON 0.0000015106 0.0000000000 0.0000000000
1571
CARBON -0.0000015106 0.0000000000 -0.0000000000
1572
HYDROGEN -0.0000001530 0.0000019309 0.0000000000
1573
HYDROGEN -0.0000001530 -0.0000019309 0.0000000000
1574
HYDROGEN 0.0000001530 -0.0000019309 0.0000000000
1575
HYDROGEN 0.0000001530 0.0000019309 0.0000000000
1577
RMS gradient = 0.0000006309
1579
All gradients below convergence criteria of 10^-5
1642
CARBON -0.6530151400 0.0000000000 0.0000000000
1643
CARBON 0.6530151400 0.0000000000 0.0000000000
1644
HYDROGEN -1.2292053319 0.9158056104 0.0000000000
1645
HYDROGEN -1.2292053319 -0.9158056104 0.0000000000
1646
HYDROGEN 1.2292053319 -0.9158056104 0.0000000000
1647
HYDROGEN 1.2292053319 0.9158056104 0.0000000000
1649
Cartesian Gradients (a.u):
1651
--------------- --------------- ---------------
1652
CARBON 0.0000015037 0.0000000000 0.0000000000
1653
CARBON -0.0000015037 -0.0000000000 0.0000000000
1654
HYDROGEN -0.0000001559 0.0000019347 0.0000000000
1655
HYDROGEN -0.0000001559 -0.0000019347 0.0000000000
1656
HYDROGEN 0.0000001559 -0.0000019347 0.0000000000
1657
HYDROGEN 0.0000001559 0.0000019347 0.0000000000
1659
RMS gradient = 0.0000006317
1661
Performing bfgs update of inverse hessian
1663
Hessian matrix(a.u.):
1667
1 0.9979288 0.1115890 -0.0157083
1668
2 0.1115890 0.9218899 0.1776426
1669
3 -0.0157083 0.1776426 2.2575798
1672
----------------------------------------------------------------------------
1673
Computing newton-raphson optimization step
1674
----------------------------------------------------------------------------
1678
label initial value gradient displacement new value
1679
-------- --------------- --------------- --------------- ---------------
1680
1 -2.3757163378 0.0000012199 -0.0000006605 -2.3757169982
1681
2 0.7960107591 0.0000055407 -0.0000054071 0.7960053520
1682
3 1.7538506576 0.0000070794 -0.0000027150 1.7538479426
1685
----------------------------------------------------------------------------
1686
Performing iterative transformation to find new cartesian coordinates
1687
----------------------------------------------------------------------------
1688
Iter dq (internals) dx (cartesians)
1689
---- ---------------------- ----------------------
1690
1 0.00000000000656748729 0.00000248645850240952
1691
2 0.00000000000000018504 0.00000000000453550416
1692
Back transformation to cartesians completed
1694
Cartesian Coordinates (angstroms):
1696
--------------- --------------- ---------------
1697
CARBON -0.6530152828 0.0000000000 0.0000000000
1698
CARBON 0.6530152828 0.0000000000 0.0000000000
1699
HYDROGEN -1.2292076335 0.9158020625 0.0000000000
1700
HYDROGEN -1.2292076335 -0.9158020625 0.0000000000
1701
HYDROGEN 1.2292076335 -0.9158020625 0.0000000000
1702
HYDROGEN 1.2292076335 0.9158020625 0.0000000000
1703
******************************************************************************
1704
EXTREMA tstop called on diadem.giga.net
1705
Sun Dec 14 13:29:12 2008
1707
user time = 0.02 seconds = 0.00 minutes
1708
system time = 0.01 seconds = 0.00 minutes
1709
total time = 0 seconds = 0.00 minutes
1710
******************************************************************************
1711
cints tstart called on diadem.giga.net
1712
Sun Dec 14 13:29:12 2008
1714
--------------------------------------------
1715
CINTS: An integrals program written in C
1716
Justin T. Fermann and Edward F. Valeev
1717
--------------------------------------------
1722
Integral tolerance = 1e-15
1723
Max. memory to use = 2500000 double words
1724
Number of threads = 1
1725
LIBINT's real type length = 64 bit
1727
-CALCULATION CONSTANTS:
1728
Label = STO-3G SCF C2H4 opt using extrema/delocalized coordinates
1730
Number of atomic orbitals = 14
1731
Number of symmetry orbitals = 14
1732
Maximum AM in the basis = 1
1734
-SYMMETRY INFORMATION;
1735
Computational point group = D2h
1736
Number of irreps = 8
1738
Wrote 1001 two-electron integrals to IWL file 33
1740
******************************************************************************
1741
cints tstop called on diadem.giga.net
1742
Sun Dec 14 13:29:12 2008
1744
user time = 0.03 seconds = 0.00 minutes
1745
system time = 0.02 seconds = 0.00 minutes
1746
total time = 0 seconds = 0.00 minutes
1747
******************************************************************************
1748
SCF tstart called on diadem.giga.net
1749
Sun Dec 14 13:29:12 2008
1752
------------------------------------------
1754
CSCF3.0: An SCF program written in C
1756
Written by too many people to mention here
1758
------------------------------------------
1760
I think the multiplicity is 1.
1761
If this is wrong, please specify the MULTP keyword
1763
label = STO-3G SCF C2H4 opt using extrema/delocalized coordinates
1774
nuclear repulsion energy 33.7453597336376
1776
using old vector from file30 as initial guess
1777
energy from old vector: -77.07395478
1779
level shift = 0.100000
1781
level shifting will stop after 10 cycles
1782
diis scale factor = 1.000000
1783
iterations before extrapolation = 0
1784
6 error matrices will be kept
1786
keeping integrals in 6576 bytes of core
1788
The lowest eigenvalue of the overlap matrix was 1.787253e-01
1791
Reading Occupations from checkpoint file.
1793
Symmetry block: Ag B1g B2g B3g Au B1u B2u B3u
1794
DOCC: 3 1 0 0 0 1 1 2
1795
SOCC: 0 0 0 0 0 0 0 0
1797
reading integrals in the IWL format from files 33,35,36,37
1798
wrote 406 integrals to file92
1800
iter total energy delta E delta P diiser
1801
1 -77.0739547836 1.108193e+02 0.000000e+00 0.000000e+00
1802
2 -77.0739547836 6.110668e-13 7.797253e-08 5.847754e-07
1803
3 -77.0739547836 2.842171e-14 1.882038e-08 1.184604e-07
1804
4 -77.0739547836 0.000000e+00 2.454525e-09 1.182171e-08
1805
5 -77.0739547836 1.421085e-14 1.699269e-10 8.462956e-10
1806
6 -77.0739547836 -1.421085e-14 2.569028e-11 1.038903e-10
1808
Correcting phases of orbitals.
1810
Orbital energies (a.u.):
1812
Doubly occupied orbitals
1813
1Ag -11.021711 1B3u -11.020664 2Ag -0.987646
1814
2B3u -0.745719 1B2u -0.605620 3Ag -0.540226
1815
1B1g -0.458058 1B1u -0.335492
1819
1B2g 0.328314 2B2u 0.618812 4Ag 0.699887
1820
3B3u 0.703622 2B1g 0.947734 4B3u 1.027877
1823
* SCF total energy = -77.073954783585
1824
kinetic energy = 76.626758115014
1825
nuc. attr. energy = -246.835112684368
1826
elec. rep. energy = 93.134399785769
1827
potential energy = -153.700712898599
1828
virial theorem = 1.994197823768
1829
wavefunction norm = 1.000000000000
1830
******************************************************************************
1831
SCF tstop called on diadem.giga.net
1832
Sun Dec 14 13:29:12 2008
1834
user time = 0.02 seconds = 0.00 minutes
1835
system time = 0.02 seconds = 0.00 minutes
1836
total time = 0 seconds = 0.00 minutes
1837
******************************************************************************
1838
cints tstart called on diadem.giga.net
1839
Sun Dec 14 13:29:12 2008
1841
--------------------------------------------
1842
CINTS: An integrals program written in C
1843
Justin T. Fermann and Edward F. Valeev
1844
--------------------------------------------
1849
Integral tolerance = 1e-15
1850
Max. memory to use = 2500000 double words
1851
Number of threads = 1
1852
LIBINT's real type length = 64 bit
1854
-CALCULATION CONSTANTS:
1855
Label = STO-3G SCF C2H4 opt using extrema/delocalized coordinates
1857
Number of atomic orbitals = 14
1858
Number of symmetry orbitals = 14
1859
Maximum AM in the basis = 1
1861
-SYMMETRY INFORMATION;
1862
Computational point group = D2h
1863
Number of irreps = 8
1864
Rotational invariance condition satisfied.
1865
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
1869
-SCF forces in the reference frame (a.u.):
1871
------ ----------------- ----------------- -----------------
1872
1 -0.000000032689 0.000000000000 0.000000000000
1873
2 0.000000032689 0.000000000000 0.000000000000
1874
3 0.000000090982 0.000000000108 0.000000000000
1875
4 0.000000090982 -0.000000000108 0.000000000000
1876
5 -0.000000090982 -0.000000000108 0.000000000000
1877
6 -0.000000090982 0.000000000108 0.000000000000
1879
******************************************************************************
1880
cints tstop called on diadem.giga.net
1881
Sun Dec 14 13:29:12 2008
1883
user time = 0.11 seconds = 0.00 minutes
1884
system time = 0.01 seconds = 0.00 minutes
1885
total time = 0 seconds = 0.00 minutes
1886
******************************************************************************
1887
EXTREMA tstart called on diadem.giga.net
1888
Sun Dec 14 13:29:12 2008
1890
--------------------------------------------
1892
Joseph P. Kenny and Rollin King
1893
--------------------------------------------
1896
Using delocalized internal coordinates
1903
5 bonds, 6 valence angles and 4 torsion angles have been found
1904
Generated Simple internal coordinates:
1925
Beginning iteration: 6
1927
Cartesian Coordinates (angstroms):
1929
--------------- --------------- ---------------
1930
CARBON -0.6530152828 0.0000000000 0.0000000000
1931
CARBON 0.6530152828 0.0000000000 0.0000000000
1932
HYDROGEN -1.2292076335 0.9158020625 0.0000000000
1933
HYDROGEN -1.2292076335 -0.9158020625 0.0000000000
1934
HYDROGEN 1.2292076335 -0.9158020625 0.0000000000
1935
HYDROGEN 1.2292076335 0.9158020625 0.0000000000
1937
Cartesian Gradients (a.u):
1939
--------------- --------------- ---------------
1940
CARBON -0.0000000327 0.0000000000 0.0000000000
1941
CARBON 0.0000000327 0.0000000000 0.0000000000
1942
HYDROGEN 0.0000000910 0.0000000001 0.0000000000
1943
HYDROGEN 0.0000000910 -0.0000000001 0.0000000000
1944
HYDROGEN -0.0000000910 -0.0000000001 0.0000000000
1945
HYDROGEN -0.0000000910 0.0000000001 0.0000000000
1947
RMS gradient = 0.0000000239
1949
All gradients below convergence criteria of 10^-6
1580
1950
Optimization completed
1581
1951
******************************************************************************
1582
tstop called on kenny.ca.sandia.gov
1583
Wed Aug 27 19:18:00 2003
1952
EXTREMA tstop called on diadem.giga.net
1953
Sun Dec 14 13:29:12 2008
1585
user time = 0.00 seconds = 0.00 minutes
1586
system time = 0.00 seconds = 0.00 minutes
1955
user time = 0.01 seconds = 0.00 minutes
1956
system time = 0.01 seconds = 0.00 minutes
1587
1957
total time = 0 seconds = 0.00 minutes
1959
--------------------------
1960
PSI3 Computation Completed
1961
--------------------------
1963
PSI3 stopped on diadem.giga.net at Sun Dec 14 13:29:12 2008
1965
Total PSI3 wall time 2 seconds = 0.03 minutes
1966
******************************************************************************
b'\\ No newline at end of file'