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spack/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch
Denis Davydov 7eb386e55e nwchem: add patches
2016-08-23 14:52:18 +02:00

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Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw
===================================================================
--- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27754)
+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27755)
@@ -32,7 +32,7 @@
cis
nroots 10
#print convergence
-maxvecs 20
+#maxvecs 20
end
task tddft energy
@@ -42,7 +42,7 @@
algorithm 3
nroots 10
#print convergence
-maxvecs 20
+#maxvecs 20
end
task tddft energy
@@ -50,7 +50,7 @@
tddft
nroots 9
#print convergence
-maxvecs 36
+#maxvecs 36
end
task tddft energy
@@ -59,7 +59,7 @@
algorithm 3
nroots 9
#print convergence
-maxvecs 36
+#maxvecs 36
end
task tddft energy
Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out
===================================================================
--- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27754)
+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27755)
@@ -75,7 +75,7 @@
- Northwest Computational Chemistry Package (NWChem) 6.0
+ Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
@@ -83,7 +83,7 @@
Pacific Northwest National Laboratory
Richland, WA 99352
- Copyright (c) 1994-2010
+ Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
@@ -108,29 +108,31 @@
Job information
---------------
- hostname = arcen
- program = ../../../bin/LINUX64/nwchem
- date = Thu Jan 27 21:34:51 2011
+ hostname = moser
+ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem
+ date = Tue Oct 20 12:50:57 2015
- compiled = Thu_Jan_27_18:50:29_2011
- source = /home/d3y133/nwchem-dev/nwchem-r19858M
- nwchem branch = Development
- input = tddft_h2o_mxvc20.nw
- prefix = tddft_h2o_dat.
- data base = ./tddft_h2o_dat.db
- status = startup
- nproc = 1
- time left = -1s
+ compiled = Tue_Oct_20_12:33:43_2015
+ source = /home/edo/nwchem-6.6
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = tddft_h2o_mxvc20.nw
+ prefix = tddft_h2o_dat.
+ data base = ./tddft_h2o_dat.db
+ status = startup
+ nproc = 1
+ time left = -1s
Memory information
------------------
- heap = 16384001 doubles = 125.0 Mbytes
- stack = 16384001 doubles = 125.0 Mbytes
- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
- total = 65536002 doubles = 500.0 Mbytes
+ heap = 13107194 doubles = 100.0 Mbytes
+ stack = 13107199 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428793 doubles = 400.0 Mbytes
verify = yes
hardfail = no
@@ -246,9 +248,6 @@
- library name resolved from: .nwchemrc
- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/>
-
Basis "ao basis" -> "" (cartesian)
-----
O (Oxygen)
@@ -306,6 +305,24 @@
TDDFT H2O B3LYP/6-31G** QA TEST
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ O 6-31G** 6 15 3s2p1d
+ H 6-31G** 3 5 2s1p
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 12
+ a2 2
+ b1 7
+ b2 4
+
Caching 1-el integrals
General Information
@@ -408,60 +425,71 @@
Integral file = ./tddft_h2o_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 58808
+ Max. records in memory = 2 Max. records in file = 17699
No. of bits per label = 8 No. of bits per value = 64
Grid_pts file = ./tddft_h2o_dat.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 23 Max. recs in file = 313621
+ Max. records in memory = 23 Max. recs in file = 94394
Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 15.97 15968615
- Stack Space remaining (MW): 16.38 16383754
+ Heap Space remaining (MW): 12.69 12691738
+ Stack Space remaining (MW): 13.11 13106924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.3831043483 -8.55D+01 2.99D-02 3.76D-01 0.4
- d= 0,ls=0.0,diis 2 -76.3778006993 5.30D-03 1.50D-02 4.71D-01 0.6
- d= 0,ls=0.0,diis 3 -76.4187590600 -4.10D-02 1.91D-03 1.12D-02 0.8
- d= 0,ls=0.0,diis 4 -76.4197294137 -9.70D-04 1.79D-04 8.76D-05 1.0
- d= 0,ls=0.0,diis 5 -76.4197379183 -8.50D-06 8.11D-06 7.61D-08 1.3
- d= 0,ls=0.0,diis 6 -76.4197379268 -8.52D-09 1.37D-06 1.22D-09 1.5
+ d= 0,ls=0.0,diis 1 -76.3831043482 -8.55D+01 2.99D-02 3.76D-01 0.3
+ d= 0,ls=0.0,diis 2 -76.3778001074 5.30D-03 1.50D-02 4.71D-01 0.5
+ d= 0,ls=0.0,diis 3 -76.4187590321 -4.10D-02 1.91D-03 1.12D-02 0.6
+ d= 0,ls=0.0,diis 4 -76.4197294136 -9.70D-04 1.79D-04 8.76D-05 0.8
+ d= 0,ls=0.0,diis 5 -76.4197379182 -8.50D-06 8.11D-06 7.61D-08 0.9
+ d= 0,ls=0.0,diis 6 -76.4197379267 -8.52D-09 1.37D-06 1.22D-09 1.0
- Total DFT energy = -76.419737926815
- One electron energy = -123.023412121603
- Coulomb energy = 46.835755724753
- Exchange-Corr. energy = -9.351522912517
+ Total DFT energy = -76.419737926699
+ One electron energy = -123.023412060652
+ Coulomb energy = 46.835755655491
+ Exchange-Corr. energy = -9.351522904089
Nuclear repulsion energy = 9.119441382552
Numeric. integr. density = 10.000001105930
- Total iterative time = 1.4s
+ Total iterative time = 0.9s
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.2D-13, -2.2D-16, 1.2D-01, r^2= 1.5D-02
+ MO Center= -2.2D-13, -2.5D-15, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992881 1 O s
Vector 2 Occ=2.000000D+00 E=-9.973144D-01 Symmetry=a1
- MO Center= -4.3D-11, -6.3D-13, -8.7D-02, r^2= 5.0D-01
+ MO Center= -4.8D-11, -1.9D-12, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 2 -0.467607 1 O s 6 -0.422149 1 O s
- 1 0.210485 1 O s 21 -0.151985 3 H s
- 16 -0.151985 2 H s
+ 2 0.467607 1 O s 6 0.422149 1 O s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=2.000000D+00 E=-5.149842D-01 Symmetry=b1
- MO Center= 7.3D-11, -1.3D-13, -1.1D-01, r^2= 7.9D-01
+ MO Center= 7.5D-11, -4.0D-13, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.513997 1 O px 7 0.247229 1 O px
@@ -469,103 +497,103 @@
17 0.157240 2 H s 22 -0.157240 3 H s
Vector 4 Occ=2.000000D+00 E=-3.710239D-01 Symmetry=a1
- MO Center= -1.1D-11, -8.8D-25, 1.9D-01, r^2= 7.0D-01
+ MO Center= -1.3D-13, -1.9D-12, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 -0.552652 1 O pz 6 -0.416361 1 O s
- 9 -0.364042 1 O pz 2 -0.174171 1 O s
+ 5 0.552652 1 O pz 6 0.416361 1 O s
+ 9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=2.000000D+00 E=-2.919627D-01 Symmetry=b2
- MO Center= 6.4D-13, 4.5D-13, 9.4D-02, r^2= 5.9D-01
+ MO Center= -1.6D-25, 3.6D-12, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1
- MO Center= 5.8D-11, 3.7D-13, -6.2D-01, r^2= 2.4D+00
+ MO Center= -1.8D-11, -6.2D-25, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.261194 1 O s 17 0.969306 2 H s
- 22 0.969306 3 H s 9 0.469997 1 O pz
- 5 0.275960 1 O pz
+ 6 1.261194 1 O s 17 -0.969306 2 H s
+ 22 -0.969306 3 H s 9 -0.469997 1 O pz
+ 5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1
- MO Center= -1.0D-10, 4.6D-23, -5.7D-01, r^2= 2.5D+00
+ MO Center= -4.6D-12, -2.5D-14, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 1.286510 3 H s 17 -1.286510 2 H s
- 7 0.758485 1 O px 3 0.410623 1 O px
+ 17 1.286510 2 H s 22 -1.286510 3 H s
+ 7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 4.9D-10, 1.9D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= 3.9D-10, 1.5D-13, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 17 0.795376 2 H s 22 -0.795376 3 H s
- 16 -0.770846 2 H s 21 0.770846 3 H s
- 12 0.460025 1 O dxz 3 0.202259 1 O px
- 7 0.166493 1 O px
+ 17 -0.795376 2 H s 22 0.795376 3 H s
+ 16 0.770846 2 H s 21 -0.770846 3 H s
+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
+ 7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1
- MO Center= -4.5D-10, -8.2D-14, -1.7D-01, r^2= 1.5D+00
+ MO Center= -3.7D-10, -4.7D-13, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 0.647808 1 O pz 22 -0.601436 3 H s
- 17 -0.601436 2 H s 21 0.566893 3 H s
- 16 0.566893 2 H s 9 -0.558050 1 O pz
+ 5 0.647808 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566893 2 H s
+ 21 0.566893 3 H s 9 -0.558050 1 O pz
10 0.262150 1 O dxx 6 0.238810 1 O s
- 23 -0.164396 3 H px 18 0.164396 2 H px
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2
- MO Center= 8.8D-14, 1.3D-11, 1.1D-01, r^2= 1.1D+00
+ MO Center= -2.5D-13, -5.7D-11, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 8 1.037304 1 O py 4 -0.959670 1 O py
+ 8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1
- MO Center= -2.5D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00
+ MO Center= -7.9D-12, 5.6D-11, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.350168 1 O s 2 0.816729 1 O s
- 9 -0.807031 1 O pz 5 0.529853 1 O pz
- 21 -0.502430 3 H s 16 -0.502430 2 H s
- 22 0.381526 3 H s 17 0.381526 2 H s
- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
+ 6 1.350168 1 O s 2 -0.816729 1 O s
+ 9 0.807031 1 O pz 5 -0.529853 1 O pz
+ 16 0.502430 2 H s 21 0.502430 3 H s
+ 17 -0.381526 2 H s 22 -0.381526 3 H s
+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= 2.7D-13, -2.9D-25, 1.2D-01, r^2= 1.6D+00
+ MO Center= -1.3D-11, 1.3D-23, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 17 0.963662 2 H s
- 22 -0.963662 3 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152362 2 H s
- 21 -0.152362 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s
+ 21 0.152362 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
- MO Center= 1.5D-11, -1.5D-13, -3.7D-01, r^2= 1.4D+00
+ MO Center= 1.3D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -3.527322 1 O s 2 1.425462 1 O s
- 9 0.990461 1 O pz 17 0.770199 2 H s
- 22 0.770199 3 H s 10 0.625764 1 O dxx
- 5 -0.351436 1 O pz 15 0.333460 1 O dzz
- 21 0.326676 3 H s 16 0.326676 2 H s
+ 6 3.527322 1 O s 2 -1.425462 1 O s
+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
- MO Center= 8.4D-12, -1.8D-14, -1.3D-01, r^2= 7.7D-01
+ MO Center= 2.8D-13, 4.1D-13, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.177966 1 O dxy 19 0.350698 2 H py
24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -3.7D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01
+ MO Center= -6.3D-12, -5.2D-14, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.901910 1 O s 15 -0.788597 1 O dzz
9 -0.519667 1 O pz 2 -0.323895 1 O s
- 10 0.255740 1 O dxx 25 0.248205 3 H pz
- 20 0.248205 2 H pz 13 0.245550 1 O dyy
- 21 -0.237555 3 H s 16 -0.237555 2 H s
+ 10 0.255740 1 O dxx 20 0.248205 2 H pz
+ 25 0.248205 3 H pz 13 0.245550 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
center of mass
@@ -583,17 +611,17 @@
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000
2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839
@@ -638,7 +666,7 @@
Alpha electrons : 5
Beta electrons : 5
No. of roots : 10
- Max subspacesize : 100
+ Max subspacesize : 6000
Max iterations : 100
Target root : 1
Target symmetry : none
@@ -648,27 +676,27 @@
Memory Information
------------------
- Available GA space size is 32767375 doubles
- Available MA space size is 32766361 doubles
+ Available GA space size is 26213775 doubles
+ Available MA space size is 26212684 doubles
Length of a trial vector is 100
Algorithm : Incore multiple tensor contraction
- Estimated peak GA usage is 82875 doubles
+ Estimated peak GA usage is 1852875 doubles
Estimated peak MA usage is 51000 doubles
- 10 smallest eigenvalue differences
+ 10 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 1 4 6 a1 0.06535 -0.37102 11.87
- 3 1 5 7 a2 0.15123 -0.29196 12.06
- 4 1 4 7 b1 0.15123 -0.37102 14.21
- 5 1 3 6 b1 0.06535 -0.51498 15.79
- 6 1 3 7 a1 0.15123 -0.51498 18.13
- 7 1 5 8 a2 0.75685 -0.29196 28.54
- 8 1 2 6 a1 0.06535 -0.99731 28.92
- 9 1 5 9 b2 0.80551 -0.29196 29.86
- 10 1 4 8 b1 0.75685 -0.37102 30.69
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 1 4 6 a1 -0.371 0.065 11.874
+ 3 1 5 7 a2 -0.292 0.151 12.060
+ 4 1 4 7 b1 -0.371 0.151 14.211
+ 5 1 3 6 b1 -0.515 0.065 15.792
+ 6 1 3 7 a1 -0.515 0.151 18.129
+ 7 1 5 8 a2 -0.292 0.757 28.540
+ 8 1 2 6 a1 -0.997 0.065 28.916
+ 9 1 5 9 b2 -0.292 0.806 29.864
+ 10 1 4 8 b1 -0.371 0.757 30.691
--------------------------------------------------------
Entering Davidson iterations
@@ -676,182 +704,142 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 10 0 0.24E+00 0.10+100 3.0
- 2 20 0 0.30E-01 0.62E-01 3.0
- 3 30 3 0.61E-02 0.11E-02 3.0
- 4 37 7 0.13E-02 0.42E-04 2.2
- 5 40 10 0.66E-04 0.29E-06 1.3
+ 1 10 0 0.24E+00 0.10+100 1.9
+ 2 20 0 0.30E-01 0.62E-01 2.0
+ 3 30 3 0.61E-02 0.11E-02 1.9
+ 4 37 7 0.13E-02 0.42E-04 1.5
+ 5 40 10 0.66E-04 0.29E-06 0.8
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
+ Ground state a1 -76.419737926699 a.u.
- -------------------------------------------------------
- Root 1 singlet b2 0.295377097 a.u. ( 8.0376232 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y -0.26343 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
+ ----------------------------------------------------------------------------
+ Root 1 singlet b2 0.295377097 a.u. 8.0376 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.26343 Z -0.00000
+ Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ 0.07629 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY -0.95106 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY -1.63778 YYZ 0.00000 YZZ -0.73751
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.01366
+ Dipole Oscillator Strength 0.01366
- Occ. 5 b2 --- Virt. 6 a1 0.99951
- -------------------------------------------------------
- Root 2 singlet a2 0.369342122 a.u. ( 10.0503148 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY -0.24181 XZ 0.00000
+ Occ. 5 b2 --- Virt. 6 a1 -0.99951
+ ----------------------------------------------------------------------------
+ Root 2 singlet a2 0.369342122 a.u. 10.0503 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
+ Transition Moments XX -0.00000 XY 0.24181 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 b2 --- Virt. 7 b1 -0.99928
- -------------------------------------------------------
- Root 3 singlet a1 0.390030664 a.u. ( 10.6132789 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.63051
- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000
+ Occ. 5 b2 --- Virt. 7 b1 -0.99928
+ ----------------------------------------------------------------------------
+ Root 3 singlet a1 0.390030664 a.u. 10.6133 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z 0.63051
+ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000
Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78260
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000
- Transition Moments ZZZ 3.69654
- Dipole Oscillator Strength 0.10337
+ Dipole Oscillator Strength 0.10337
- Occ. 3 b1 --- Virt. 7 b1 0.14371
- Occ. 4 a1 --- Virt. 6 a1 0.98714
- -------------------------------------------------------
- Root 4 singlet b1 0.469576735 a.u. ( 12.7778385 eV)
- -------------------------------------------------------
- Transition Moments X -0.49420 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.07646
+ Occ. 3 b1 --- Virt. 7 b1 -0.14371
+ Occ. 4 a1 --- Virt. 6 a1 0.98714
+ ----------------------------------------------------------------------------
+ Root 4 singlet b1 0.469576735 a.u. 12.7778 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.49420 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.07646
- Occ. 3 b1 --- Virt. 6 a1 -0.21504
- Occ. 4 a1 --- Virt. 7 b1 -0.97435
- -------------------------------------------------------
- Root 5 singlet b1 0.535612366 a.u. ( 14.5747602 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 6 a1 -0.21504
+ Occ. 4 a1 --- Virt. 7 b1 0.97435
+ ----------------------------------------------------------------------------
+ Root 5 singlet b1 0.535612365 a.u. 14.5748 eV
+ ----------------------------------------------------------------------------
Transition Moments X -1.12071 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 1.01277
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX -7.65908 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY -1.51267 XYZ 0.00000 XZZ -2.70320
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.44848
+ Transition Moments XX -0.00000 XY -0.00000 XZ 1.01277
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.44848
- Occ. 3 b1 --- Virt. 6 a1 0.97526
- Occ. 4 a1 --- Virt. 7 b1 -0.21256
- -------------------------------------------------------
- Root 6 singlet a1 0.663605983 a.u. ( 18.0576453 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.75398
- Transition Moments XX -2.03689 XY 0.00000 XZ 0.00000
+ Occ. 3 b1 --- Virt. 6 a1 -0.97526
+ Occ. 4 a1 --- Virt. 7 b1 -0.21256
+ ----------------------------------------------------------------------------
+ Root 6 singlet a1 0.663605983 a.u. 18.0576 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z 0.75398
+ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000
Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.99076
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.90016 YZZ 0.00000
- Transition Moments ZZZ 3.17499
- Dipole Oscillator Strength 0.25150
+ Dipole Oscillator Strength 0.25150
- Occ. 2 a1 --- Virt. 6 a1 0.09486
- Occ. 3 b1 --- Virt. 7 b1 -0.96292
- Occ. 4 a1 --- Virt. 6 a1 0.12508
- Occ. 4 a1 --- Virt. 9 a1 -0.10386
- Occ. 4 a1 --- Virt. 11 a1 -0.08161
- Occ. 5 b2 --- Virt. 10 b2 -0.15800
- -------------------------------------------------------
- Root 7 singlet a2 0.962306522 a.u. ( 26.1857039 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Occ. 2 a1 --- Virt. 6 a1 0.09486
+ Occ. 3 b1 --- Virt. 7 b1 0.96292
+ Occ. 4 a1 --- Virt. 6 a1 0.12508
+ Occ. 4 a1 --- Virt. 9 a1 0.10386
+ Occ. 4 a1 --- Virt. 11 a1 -0.08161
+ Occ. 5 b2 --- Virt. 10 b2 0.15800
+ ----------------------------------------------------------------------------
+ Root 7 singlet a2 0.962306522 a.u. 26.1857 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
+ Transition Moments XX 0.00000 XY -0.42398 XZ -0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 b2 --- Virt. 8 b1 0.99956
- -------------------------------------------------------
- Root 8 singlet b2 1.010100767 a.u. ( 27.4862521 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 8 b1 -0.99956
+ ----------------------------------------------------------------------------
+ Root 8 singlet b2 1.010100767 a.u. 27.4863 eV
+ ----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.40833 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.11228
+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
+ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000
+ Dipole Oscillator Strength 0.11228
- Occ. 5 b2 --- Virt. 9 a1 0.97219
- Occ. 5 b2 --- Virt. 11 a1 0.22508
- -------------------------------------------------------
- Root 9 singlet a1 1.020958429 a.u. ( 27.7817042 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z -0.22976
- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000
- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000
- Transition Moments ZZZ -1.63951
- Dipole Oscillator Strength 0.03593
+ Occ. 5 b2 --- Virt. 9 a1 0.97219
+ Occ. 5 b2 --- Virt. 11 a1 -0.22508
+ ----------------------------------------------------------------------------
+ Root 9 singlet a1 1.020958429 a.u. 27.7817 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y 0.00000 Z 0.22976
+ Transition Moments XX -0.83086 XY -0.00000 XZ -0.00000
+ Transition Moments YY 0.20565 YZ -0.00000 ZZ -0.50113
+ Dipole Oscillator Strength 0.03593
- Occ. 2 a1 --- Virt. 6 a1 0.93893
- Occ. 4 a1 --- Virt. 9 a1 0.13755
- Occ. 5 b2 --- Virt. 10 b2 0.30541
- -------------------------------------------------------
- Root 10 singlet b1 1.076371786 a.u. ( 29.2895790 eV)
- -------------------------------------------------------
- Transition Moments X -0.47819 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.13747
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX -1.33945 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY -0.29917 XYZ 0.00000 XZZ -0.95485
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.16409
+ Occ. 2 a1 --- Virt. 6 a1 -0.93893
+ Occ. 4 a1 --- Virt. 9 a1 0.13755
+ Occ. 5 b2 --- Virt. 10 b2 0.30541
+ ----------------------------------------------------------------------------
+ Root 10 singlet b1 1.076371786 a.u. 29.2896 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.47819 Y 0.00000 Z 0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13747
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.16409
- Occ. 2 a1 --- Virt. 7 b1 0.58185
- Occ. 3 b1 --- Virt. 9 a1 -0.17115
- Occ. 3 b1 --- Virt. 11 a1 0.07118
- Occ. 4 a1 --- Virt. 8 b1 -0.78998
+ Occ. 2 a1 --- Virt. 7 b1 -0.58185
+ Occ. 3 b1 --- Virt. 9 a1 0.17115
+ Occ. 3 b1 --- Virt. 11 a1 0.07118
+ Occ. 4 a1 --- Virt. 8 b1 0.78998
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926815
- Excitation energy = 0.295377097022
- Excited state energy = -76.124360829793
+ Ground state energy = -76.419737926699
+ Excitation energy = 0.295377096520
+ Excited state energy = -76.124360830179
- 10 smallest eigenvalue differences
+ 10 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 1 4 6 a1 0.06535 -0.37102 11.87
- 3 1 5 7 a2 0.15123 -0.29196 12.06
- 4 1 4 7 b1 0.15123 -0.37102 14.21
- 5 1 3 6 b1 0.06535 -0.51498 15.79
- 6 1 3 7 a1 0.15123 -0.51498 18.13
- 7 1 5 8 a2 0.75685 -0.29196 28.54
- 8 1 2 6 a1 0.06535 -0.99731 28.92
- 9 1 5 9 b2 0.80551 -0.29196 29.86
- 10 1 4 8 b1 0.75685 -0.37102 30.69
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 1 4 6 a1 -0.371 0.065 11.874
+ 3 1 5 7 a2 -0.292 0.151 12.060
+ 4 1 4 7 b1 -0.371 0.151 14.211
+ 5 1 3 6 b1 -0.515 0.065 15.792
+ 6 1 3 7 a1 -0.515 0.151 18.129
+ 7 1 5 8 a2 -0.292 0.757 28.540
+ 8 1 2 6 a1 -0.997 0.065 28.916
+ 9 1 5 9 b2 -0.292 0.806 29.864
+ 10 1 4 8 b1 -0.371 0.757 30.691
--------------------------------------------------------
Entering Davidson iterations
@@ -859,119 +847,119 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 10 0 0.73E-01 0.10+100 3.0
- 2 20 0 0.32E-01 0.11E-01 3.0
- 3 30 3 0.16E-01 0.31E-02 3.0
- 4 37 7 0.22E-01 0.22E-02 2.2
- 5 40 8 0.53E-02 0.57E-03 1.2
- 6 42 9 0.63E-03 0.19E-04 1.0
- 7 43 10 0.54E-04 0.11E-06 0.7
+ 1 10 0 0.73E-01 0.10+100 1.9
+ 2 20 0 0.32E-01 0.11E-01 1.9
+ 3 30 3 0.16E-01 0.31E-02 1.9
+ 4 37 7 0.22E-01 0.22E-02 1.5
+ 5 40 8 0.53E-02 0.57E-03 0.8
+ 6 42 9 0.63E-03 0.19E-04 0.7
+ 7 43 10 0.54E-04 0.11E-06 0.5
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
+ Ground state a1 -76.419737926699 a.u.
- -------------------------------------------------------
- Root 1 triplet b2 0.267147390 a.u. ( 7.2694534 eV)
- -------------------------------------------------------
+ ----------------------------------------------------------------------------
+ Root 1 triplet b2 0.267147390 a.u. 7.2695 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 6 a1 -0.99846
- -------------------------------------------------------
- Root 2 triplet a1 0.344563423 a.u. ( 9.3760518 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 6 a1 0.99846
+ ----------------------------------------------------------------------------
+ Root 2 triplet a1 0.344563422 a.u. 9.3761 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 7 b1 0.06686
- Occ. 4 a1 --- Virt. 6 a1 -0.99542
- Occ. 4 a1 --- Virt. 9 a1 -0.05058
- -------------------------------------------------------
- Root 3 triplet a2 0.349308062 a.u. ( 9.5051600 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 7 b1 0.06686
+ Occ. 4 a1 --- Virt. 6 a1 0.99542
+ Occ. 4 a1 --- Virt. 9 a1 -0.05058
+ ----------------------------------------------------------------------------
+ Root 3 triplet a2 0.349308062 a.u. 9.5052 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 7 b1 -0.99797
- -------------------------------------------------------
- Root 4 triplet b1 0.418901619 a.u. ( 11.3988979 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 7 b1 -0.99797
+ ----------------------------------------------------------------------------
+ Root 4 triplet b1 0.418901619 a.u. 11.3989 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 6 a1 0.24097
- Occ. 4 a1 --- Virt. 7 b1 -0.96674
- Occ. 4 a1 --- Virt. 8 b1 -0.06489
- -------------------------------------------------------
- Root 5 triplet b1 0.482245459 a.u. ( 13.1225722 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 6 a1 -0.24097
+ Occ. 4 a1 --- Virt. 7 b1 -0.96674
+ Occ. 4 a1 --- Virt. 8 b1 -0.06489
+ ----------------------------------------------------------------------------
+ Root 5 triplet b1 0.482245459 a.u. 13.1226 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 6 a1 0.96696
- Occ. 3 b1 --- Virt. 9 a1 0.05175
- Occ. 4 a1 --- Virt. 7 b1 0.24346
- -------------------------------------------------------
- Root 6 triplet a1 0.547157984 a.u. ( 14.8889326 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 6 a1 -0.96696
+ Occ. 3 b1 --- Virt. 9 a1 0.05175
+ Occ. 4 a1 --- Virt. 7 b1 0.24346
+ ----------------------------------------------------------------------------
+ Root 6 triplet a1 0.547157984 a.u. 14.8889 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 -0.05763
- Occ. 3 b1 --- Virt. 7 b1 -0.99063
- Occ. 3 b1 --- Virt. 8 b1 -0.07149
- Occ. 3 b1 --- Virt. 12 b1 -0.05439
- Occ. 4 a1 --- Virt. 6 a1 -0.07162
- -------------------------------------------------------
- Root 7 triplet a1 0.946721265 a.u. ( 25.7616073 eV)
- -------------------------------------------------------
+ Occ. 2 a1 --- Virt. 6 a1 0.05763
+ Occ. 3 b1 --- Virt. 7 b1 -0.99063
+ Occ. 3 b1 --- Virt. 8 b1 -0.07149
+ Occ. 3 b1 --- Virt. 12 b1 -0.05439
+ Occ. 4 a1 --- Virt. 6 a1 0.07162
+ ----------------------------------------------------------------------------
+ Root 7 triplet a1 0.946721265 a.u. 25.7616 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 0.87385
- Occ. 2 a1 --- Virt. 9 a1 0.06323
- Occ. 3 b1 --- Virt. 7 b1 -0.07834
- Occ. 3 b1 --- Virt. 8 b1 0.05758
- Occ. 3 b1 --- Virt. 12 b1 0.05417
- Occ. 4 a1 --- Virt. 9 a1 -0.23540
- Occ. 4 a1 --- Virt. 11 a1 -0.08491
- Occ. 5 b2 --- Virt. 10 b2 -0.39142
- -------------------------------------------------------
- Root 8 triplet a2 0.949755044 a.u. ( 25.8441607 eV)
- -------------------------------------------------------
+ Occ. 2 a1 --- Virt. 6 a1 0.87385
+ Occ. 2 a1 --- Virt. 9 a1 -0.06323
+ Occ. 3 b1 --- Virt. 7 b1 0.07834
+ Occ. 3 b1 --- Virt. 8 b1 -0.05758
+ Occ. 3 b1 --- Virt. 12 b1 -0.05417
+ Occ. 4 a1 --- Virt. 9 a1 0.23540
+ Occ. 4 a1 --- Virt. 11 a1 -0.08491
+ Occ. 5 b2 --- Virt. 10 b2 0.39142
+ ----------------------------------------------------------------------------
+ Root 8 triplet a2 0.949755044 a.u. 25.8442 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 8 b1 -0.99852
- -------------------------------------------------------
- Root 9 triplet b2 0.971912592 a.u. ( 26.4470985 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 8 b1 -0.99852
+ ----------------------------------------------------------------------------
+ Root 9 triplet b2 0.971912592 a.u. 26.4471 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 4 a1 --- Virt. 10 b2 0.12215
- Occ. 5 b2 --- Virt. 9 a1 0.97740
- Occ. 5 b2 --- Virt. 11 a1 0.16502
- -------------------------------------------------------
- Root 10 triplet a1 0.999273171 a.u. ( 27.1916181 eV)
- -------------------------------------------------------
+ Occ. 4 a1 --- Virt. 10 b2 0.12215
+ Occ. 5 b2 --- Virt. 9 a1 0.97740
+ Occ. 5 b2 --- Virt. 11 a1 -0.16502
+ ----------------------------------------------------------------------------
+ Root 10 triplet a1 0.999273171 a.u. 27.1916 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 -0.45129
- Occ. 4 a1 --- Virt. 9 a1 -0.18917
- Occ. 4 a1 --- Virt. 11 a1 -0.18125
- Occ. 5 b2 --- Virt. 10 b2 -0.85139
+ Occ. 2 a1 --- Virt. 6 a1 -0.45129
+ Occ. 4 a1 --- Virt. 9 a1 0.18917
+ Occ. 4 a1 --- Virt. 11 a1 -0.18125
+ Occ. 5 b2 --- Virt. 10 b2 0.85139
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926815
- Excitation energy = 0.267147390082
- Excited state energy = -76.152590536733
+ Ground state energy = -76.419737926699
+ Excitation energy = 0.267147389620
+ Excited state energy = -76.152590537079
- Task times cpu: 28.1s wall: 28.2s
+ Task times cpu: 18.5s wall: 18.6s
NWChem Input Module
@@ -986,6 +974,24 @@
TDDFT H2O B3LYP/6-31G** QA TEST
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ O 6-31G** 6 15 3s2p1d
+ H 6-31G** 3 5 2s1p
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 12
+ a2 2
+ b1 7
+ b2 4
+
Caching 1-el integrals
General Information
@@ -1070,64 +1076,75 @@
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 a2 15 a1
- Time after variat. SCF: 28.1
- Time prior to 1st pass: 28.1
+ Time after variat. SCF: 18.6
+ Time prior to 1st pass: 18.6
#quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tddft_h2o_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 58808
+ Max. records in memory = 2 Max. records in file = 17697
No. of bits per label = 8 No. of bits per value = 64
Grid_pts file = ./tddft_h2o_dat.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 23 Max. recs in file = 313621
+ Max. records in memory = 23 Max. recs in file = 94384
Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 15.97 15968615
- Stack Space remaining (MW): 16.38 16383754
+ Heap Space remaining (MW): 12.69 12691738
+ Stack Space remaining (MW): 13.11 13106924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.06D-07 7.63D-12 28.4
- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 6.71D-08 1.13D-11 28.7
+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.06D-07 7.64D-12 18.8
+ d= 0,ls=0.0,diis 2 -76.4197379269 1.42D-14 6.71D-08 1.13D-11 19.0
- Total DFT energy = -76.419737926970
- One electron energy = -123.023468270435
- Coulomb energy = 46.835818766090
- Exchange-Corr. energy = -9.351529805176
+ Total DFT energy = -76.419737926854
+ One electron energy = -123.023468265924
+ Coulomb energy = 46.835818761085
+ Exchange-Corr. energy = -9.351529804566
Nuclear repulsion energy = 9.119441382552
- Numeric. integr. density = 10.000001105933
+ Numeric. integr. density = 10.000001105934
- Total iterative time = 0.5s
+ Total iterative time = 0.4s
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.3D-13, -1.4D-17, 1.2D-01, r^2= 1.5D-02
+ MO Center= -8.5D-22, 1.4D-31, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992881 1 O s
Vector 2 Occ=2.000000D+00 E=-9.973141D-01 Symmetry=a1
- MO Center= -5.2D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01
+ MO Center= -5.4D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 2 -0.467607 1 O s 6 -0.422148 1 O s
- 1 0.210485 1 O s 21 -0.151985 3 H s
- 16 -0.151985 2 H s
+ 2 0.467607 1 O s 6 0.422148 1 O s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1
- MO Center= 8.1D-11, -1.5D-13, -1.1D-01, r^2= 7.9D-01
+ MO Center= 5.2D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.513996 1 O px 7 0.247229 1 O px
@@ -1135,20 +1152,20 @@
17 0.157240 2 H s 22 -0.157240 3 H s
Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1
- MO Center= -1.1D-11, 3.2D-24, 1.9D-01, r^2= 7.0D-01
+ MO Center= -1.1D-18, -1.1D-28, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552652 1 O pz 6 0.416361 1 O s
9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2
- MO Center= -4.0D-13, 7.7D-13, 9.4D-02, r^2= 5.9D-01
+ MO Center= -6.5D-13, 7.1D-13, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 4 -0.643967 1 O py 8 -0.494567 1 O py
+ 4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1
- MO Center= 1.4D-11, 7.3D-14, -6.2D-01, r^2= 2.4D+00
+ MO Center= 1.7D-11, 1.1D-13, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.261195 1 O s 17 -0.969306 2 H s
@@ -1156,14 +1173,14 @@
5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
- MO Center= -5.7D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= -4.2D-11, 7.6D-14, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 -1.286510 3 H s 17 1.286510 2 H s
+ 17 1.286510 2 H s 22 -1.286510 3 H s
7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= 4.1D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.795376 2 H s 22 0.795376 3 H s
@@ -1172,66 +1189,66 @@
7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
- MO Center= -3.8D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= -3.6D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 0.647807 1 O pz 22 -0.601436 3 H s
- 17 -0.601436 2 H s 21 0.566894 3 H s
- 16 0.566894 2 H s 9 -0.558049 1 O pz
+ 5 0.647807 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566894 2 H s
+ 21 0.566894 3 H s 9 -0.558049 1 O pz
10 0.262150 1 O dxx 6 0.238812 1 O s
- 23 -0.164396 3 H px 18 0.164396 2 H px
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2
- MO Center= -1.6D-13, 5.5D-12, 1.1D-01, r^2= 1.1D+00
+ MO Center= -3.2D-13, 1.2D-11, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 8 1.037304 1 O py 4 -0.959670 1 O py
+ 8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
- MO Center= -2.0D-11, -5.2D-12, 2.6D-01, r^2= 1.5D+00
+ MO Center= -1.8D-11, -1.1D-11, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.350166 1 O s 2 0.816728 1 O s
- 9 -0.807033 1 O pz 5 0.529854 1 O pz
- 21 -0.502429 3 H s 16 -0.502429 2 H s
- 22 0.381525 3 H s 17 0.381525 2 H s
- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
+ 6 1.350166 1 O s 2 -0.816728 1 O s
+ 9 0.807033 1 O pz 5 -0.529854 1 O pz
+ 16 0.502429 2 H s 21 0.502429 3 H s
+ 17 -0.381525 2 H s 22 -0.381525 3 H s
+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00
+ MO Center= -2.6D-12, 1.3D-23, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152363 2 H s
- 21 -0.152363 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
+ 21 0.152363 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
- MO Center= 1.6D-11, 3.1D-13, -3.7D-01, r^2= 1.4D+00
+ MO Center= 1.4D-11, 3.0D-13, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -3.527323 1 O s 2 1.425462 1 O s
- 9 0.990461 1 O pz 17 0.770199 2 H s
- 22 0.770199 3 H s 10 0.625764 1 O dxx
- 5 -0.351436 1 O pz 15 0.333460 1 O dzz
- 21 0.326676 3 H s 16 0.326676 2 H s
+ 6 3.527323 1 O s 2 -1.425462 1 O s
+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
- MO Center= 5.2D-13, 1.3D-14, -1.3D-01, r^2= 7.7D-01
+ MO Center= -1.9D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.177966 1 O dxy 19 0.350698 2 H py
24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -6.2D-12, -9.2D-14, 2.5D-02, r^2= 8.4D-01
+ MO Center= -1.6D-12, 4.2D-14, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.901910 1 O s 15 -0.788597 1 O dzz
9 -0.519667 1 O pz 2 -0.323896 1 O s
- 10 0.255739 1 O dxx 25 0.248206 3 H pz
- 20 0.248206 2 H pz 13 0.245549 1 O dyy
- 21 -0.237555 3 H s 16 -0.237555 2 H s
+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
center of mass
@@ -1249,17 +1266,17 @@
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000
2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
@@ -1304,7 +1321,7 @@
Alpha electrons : 5
Beta electrons : 5
No. of roots : 10
- Max subspacesize : 100
+ Max subspacesize : 6000
Max iterations : 100
Target root : 1
Target symmetry : none
@@ -1314,27 +1331,27 @@
Memory Information
------------------
- Available GA space size is 32767375 doubles
- Available MA space size is 32766361 doubles
+ Available GA space size is 26213775 doubles
+ Available MA space size is 26212684 doubles
Length of a trial vector is 100
Estimated peak GA usage is 53075 doubles
Estimated peak MA usage is 1301000 doubles
- Estimated peak DRA usage is 30000 doubles
+ Estimated peak DRA usage is 1800000 doubles
- 10 smallest eigenvalue differences
+ 10 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 1 4 6 a1 0.06535 -0.37102 11.87
- 3 1 5 7 a2 0.15123 -0.29196 12.06
- 4 1 4 7 b1 0.15123 -0.37102 14.21
- 5 1 3 6 b1 0.06535 -0.51498 15.79
- 6 1 3 7 a1 0.15123 -0.51498 18.13
- 7 1 5 8 a2 0.75685 -0.29196 28.54
- 8 1 2 6 a1 0.06535 -0.99731 28.92
- 9 1 5 9 b2 0.80551 -0.29196 29.86
- 10 1 4 8 b1 0.75685 -0.37102 30.69
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 1 4 6 a1 -0.371 0.065 11.874
+ 3 1 5 7 a2 -0.292 0.151 12.060
+ 4 1 4 7 b1 -0.371 0.151 14.211
+ 5 1 3 6 b1 -0.515 0.065 15.792
+ 6 1 3 7 a1 -0.515 0.151 18.129
+ 7 1 5 8 a2 -0.292 0.757 28.540
+ 8 1 2 6 a1 -0.997 0.065 28.916
+ 9 1 5 9 b2 -0.292 0.806 29.864
+ 10 1 4 8 b1 -0.371 0.757 30.691
--------------------------------------------------------
Entering Davidson iterations
@@ -1342,182 +1359,142 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 10 0 0.24E+00 0.10+100 3.0
- 2 20 0 0.30E-01 0.62E-01 3.0
- 3 30 3 0.61E-02 0.11E-02 3.0
- 4 37 7 0.13E-02 0.42E-04 2.2
- 5 40 10 0.66E-04 0.29E-06 1.2
+ 1 10 0 0.24E+00 0.10+100 2.0
+ 2 20 0 0.30E-01 0.62E-01 2.0
+ 3 30 3 0.61E-02 0.11E-02 2.0
+ 4 37 7 0.13E-02 0.42E-04 1.5
+ 5 40 10 0.66E-04 0.29E-06 0.9
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
+ Ground state a1 -76.419737926854 a.u.
- -------------------------------------------------------
- Root 1 singlet b2 0.295376754 a.u. ( 8.0376139 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.26343 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ -0.07629 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.95106 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 1.63778 YYZ 0.00000 YZZ 0.73751
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.01366
+ ----------------------------------------------------------------------------
+ Root 1 singlet b2 0.295376754 a.u. 8.0376 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.26343 Z 0.00000
+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
+ Transition Moments YY 0.00000 YZ 0.07629 ZZ -0.00000
+ Dipole Oscillator Strength 0.01366
- Occ. 5 b2 --- Virt. 6 a1 -0.99951
- -------------------------------------------------------
- Root 2 singlet a2 0.369341847 a.u. ( 10.0503073 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY -0.24180 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Occ. 5 b2 --- Virt. 6 a1 -0.99951
+ ----------------------------------------------------------------------------
+ Root 2 singlet a2 0.369341847 a.u. 10.0503 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z -0.00000
+ Transition Moments XX -0.00000 XY 0.24180 XZ -0.00000
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 b2 --- Virt. 7 b1 -0.99928
- -------------------------------------------------------
- Root 3 singlet a1 0.390030371 a.u. ( 10.6132709 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.63051
- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000
- Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78259
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000
- Transition Moments ZZZ 3.69654
- Dipole Oscillator Strength 0.10337
+ Occ. 5 b2 --- Virt. 7 b1 -0.99928
+ ----------------------------------------------------------------------------
+ Root 3 singlet a1 0.390030371 a.u. 10.6133 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z 0.63051
+ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000
+ Transition Moments YY -0.11256 YZ -0.00000 ZZ -0.47960
+ Dipole Oscillator Strength 0.10337
- Occ. 3 b1 --- Virt. 7 b1 -0.14371
- Occ. 4 a1 --- Virt. 6 a1 0.98714
- -------------------------------------------------------
- Root 4 singlet b1 0.469576539 a.u. ( 12.7778332 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 7 b1 -0.14371
+ Occ. 4 a1 --- Virt. 6 a1 0.98714
+ ----------------------------------------------------------------------------
+ Root 4 singlet b1 0.469576539 a.u. 12.7778 eV
+ ----------------------------------------------------------------------------
Transition Moments X 0.49420 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.07646
+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.07646
- Occ. 3 b1 --- Virt. 6 a1 -0.21504
- Occ. 4 a1 --- Virt. 7 b1 0.97435
- -------------------------------------------------------
- Root 5 singlet b1 0.535612101 a.u. ( 14.5747530 eV)
- -------------------------------------------------------
- Transition Moments X 1.12071 Y 0.00000 Z 0.00000
+ Occ. 3 b1 --- Virt. 6 a1 -0.21504
+ Occ. 4 a1 --- Virt. 7 b1 0.97435
+ ----------------------------------------------------------------------------
+ Root 5 singlet b1 0.535612101 a.u. 14.5748 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.44848
+ Dipole Oscillator Strength 0.44848
- Occ. 3 b1 --- Virt. 6 a1 0.97526
- Occ. 4 a1 --- Virt. 7 b1 0.21256
- -------------------------------------------------------
- Root 6 singlet a1 0.663605774 a.u. ( 18.0576396 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z -0.75398
- Transition Moments XX 2.03689 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.12328 YZ 0.00000 ZZ 0.65306
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.99076
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ -0.90016 YZZ 0.00000
- Transition Moments ZZZ -3.17499
- Dipole Oscillator Strength 0.25150
+ Occ. 3 b1 --- Virt. 6 a1 0.97526
+ Occ. 4 a1 --- Virt. 7 b1 0.21256
+ ----------------------------------------------------------------------------
+ Root 6 singlet a1 0.663605774 a.u. 18.0576 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z 0.75398
+ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000
+ Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306
+ Dipole Oscillator Strength 0.25150
- Occ. 2 a1 --- Virt. 6 a1 0.09486
- Occ. 3 b1 --- Virt. 7 b1 -0.96292
- Occ. 4 a1 --- Virt. 6 a1 -0.12508
- Occ. 4 a1 --- Virt. 9 a1 -0.10386
- Occ. 4 a1 --- Virt. 11 a1 -0.08161
- Occ. 5 b2 --- Virt. 10 b2 -0.15800
- -------------------------------------------------------
- Root 7 singlet a2 0.962306208 a.u. ( 26.1856954 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
+ Occ. 2 a1 --- Virt. 6 a1 0.09486
+ Occ. 3 b1 --- Virt. 7 b1 0.96292
+ Occ. 4 a1 --- Virt. 6 a1 0.12508
+ Occ. 4 a1 --- Virt. 9 a1 0.10386
+ Occ. 4 a1 --- Virt. 11 a1 -0.08161
+ Occ. 5 b2 --- Virt. 10 b2 0.15800
+ ----------------------------------------------------------------------------
+ Root 7 singlet a2 0.962306208 a.u. 26.1857 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 b2 --- Virt. 8 b1 0.99956
- -------------------------------------------------------
- Root 8 singlet b2 1.010100569 a.u. ( 27.4862467 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.40833 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.11228
+ Occ. 5 b2 --- Virt. 8 b1 -0.99956
+ ----------------------------------------------------------------------------
+ Root 8 singlet b2 1.010100569 a.u. 27.4862 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y 0.40833 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
+ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000
+ Dipole Oscillator Strength 0.11228
- Occ. 5 b2 --- Virt. 9 a1 -0.97219
- Occ. 5 b2 --- Virt. 11 a1 -0.22508
- -------------------------------------------------------
- Root 9 singlet a1 1.020958106 a.u. ( 27.7816954 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z -0.22976
- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000
- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000
- Transition Moments ZZZ -1.63951
- Dipole Oscillator Strength 0.03593
+ Occ. 5 b2 --- Virt. 9 a1 0.97219
+ Occ. 5 b2 --- Virt. 11 a1 -0.22508
+ ----------------------------------------------------------------------------
+ Root 9 singlet a1 1.020958106 a.u. 27.7817 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.22976
+ Transition Moments XX 0.83086 XY 0.00000 XZ -0.00000
+ Transition Moments YY -0.20565 YZ -0.00000 ZZ 0.50113
+ Dipole Oscillator Strength 0.03593
- Occ. 2 a1 --- Virt. 6 a1 -0.93893
- Occ. 4 a1 --- Virt. 9 a1 -0.13755
- Occ. 5 b2 --- Virt. 10 b2 -0.30541
- -------------------------------------------------------
- Root 10 singlet b1 1.076371535 a.u. ( 29.2895722 eV)
- -------------------------------------------------------
+ Occ. 2 a1 --- Virt. 6 a1 0.93893
+ Occ. 4 a1 --- Virt. 9 a1 -0.13755
+ Occ. 5 b2 --- Virt. 10 b2 -0.30541
+ ----------------------------------------------------------------------------
+ Root 10 singlet b1 1.076371535 a.u. 29.2896 eV
+ ----------------------------------------------------------------------------
Transition Moments X 0.47819 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ -0.13748
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 1.33946 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.29917 XYZ 0.00000 XZZ 0.95485
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.16409
+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13748
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.16409
- Occ. 2 a1 --- Virt. 7 b1 0.58185
- Occ. 3 b1 --- Virt. 9 a1 0.17115
- Occ. 3 b1 --- Virt. 11 a1 -0.07118
- Occ. 4 a1 --- Virt. 8 b1 0.78998
+ Occ. 2 a1 --- Virt. 7 b1 -0.58185
+ Occ. 3 b1 --- Virt. 9 a1 0.17115
+ Occ. 3 b1 --- Virt. 11 a1 0.07118
+ Occ. 4 a1 --- Virt. 8 b1 0.78998
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926970
- Excitation energy = 0.295376754447
- Excited state energy = -76.124361172523
+ Ground state energy = -76.419737926854
+ Excitation energy = 0.295376754474
+ Excited state energy = -76.124361172379
- 10 smallest eigenvalue differences
+ 10 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 1 4 6 a1 0.06535 -0.37102 11.87
- 3 1 5 7 a2 0.15123 -0.29196 12.06
- 4 1 4 7 b1 0.15123 -0.37102 14.21
- 5 1 3 6 b1 0.06535 -0.51498 15.79
- 6 1 3 7 a1 0.15123 -0.51498 18.13
- 7 1 5 8 a2 0.75685 -0.29196 28.54
- 8 1 2 6 a1 0.06535 -0.99731 28.92
- 9 1 5 9 b2 0.80551 -0.29196 29.86
- 10 1 4 8 b1 0.75685 -0.37102 30.69
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 1 4 6 a1 -0.371 0.065 11.874
+ 3 1 5 7 a2 -0.292 0.151 12.060
+ 4 1 4 7 b1 -0.371 0.151 14.211
+ 5 1 3 6 b1 -0.515 0.065 15.792
+ 6 1 3 7 a1 -0.515 0.151 18.129
+ 7 1 5 8 a2 -0.292 0.757 28.540
+ 8 1 2 6 a1 -0.997 0.065 28.916
+ 9 1 5 9 b2 -0.292 0.806 29.864
+ 10 1 4 8 b1 -0.371 0.757 30.691
--------------------------------------------------------
Entering Davidson iterations
@@ -1525,119 +1502,119 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 10 0 0.73E-01 0.10+100 3.0
- 2 20 0 0.32E-01 0.11E-01 3.0
- 3 30 3 0.16E-01 0.31E-02 3.0
- 4 37 7 0.22E-01 0.22E-02 2.2
- 5 40 8 0.53E-02 0.57E-03 1.2
- 6 42 9 0.63E-03 0.19E-04 1.0
- 7 43 10 0.54E-04 0.11E-06 0.7
+ 1 10 0 0.73E-01 0.10+100 2.0
+ 2 20 0 0.32E-01 0.11E-01 2.0
+ 3 30 3 0.16E-01 0.31E-02 2.0
+ 4 37 7 0.22E-01 0.22E-02 1.5
+ 5 40 8 0.53E-02 0.57E-03 0.9
+ 6 42 9 0.63E-03 0.19E-04 0.7
+ 7 43 10 0.54E-04 0.11E-06 0.6
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
+ Ground state a1 -76.419737926854 a.u.
- -------------------------------------------------------
- Root 1 triplet b2 0.267147049 a.u. ( 7.2694442 eV)
- -------------------------------------------------------
+ ----------------------------------------------------------------------------
+ Root 1 triplet b2 0.267147049 a.u. 7.2694 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 6 a1 0.99846
- -------------------------------------------------------
- Root 2 triplet a1 0.344563209 a.u. ( 9.3760460 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 6 a1 -0.99846
+ ----------------------------------------------------------------------------
+ Root 2 triplet a1 0.344563209 a.u. 9.3760 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 7 b1 0.06686
- Occ. 4 a1 --- Virt. 6 a1 0.99542
- Occ. 4 a1 --- Virt. 9 a1 -0.05058
- -------------------------------------------------------
- Root 3 triplet a2 0.349307772 a.u. ( 9.5051521 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 7 b1 -0.06686
+ Occ. 4 a1 --- Virt. 6 a1 -0.99542
+ Occ. 4 a1 --- Virt. 9 a1 0.05058
+ ----------------------------------------------------------------------------
+ Root 3 triplet a2 0.349307772 a.u. 9.5052 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 7 b1 -0.99797
- -------------------------------------------------------
- Root 4 triplet b1 0.418901449 a.u. ( 11.3988933 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 7 b1 0.99797
+ ----------------------------------------------------------------------------
+ Root 4 triplet b1 0.418901449 a.u. 11.3989 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 6 a1 -0.24097
- Occ. 4 a1 --- Virt. 7 b1 -0.96674
- Occ. 4 a1 --- Virt. 8 b1 -0.06489
- -------------------------------------------------------
- Root 5 triplet b1 0.482245154 a.u. ( 13.1225639 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 6 a1 -0.24097
+ Occ. 4 a1 --- Virt. 7 b1 -0.96674
+ Occ. 4 a1 --- Virt. 8 b1 -0.06489
+ ----------------------------------------------------------------------------
+ Root 5 triplet b1 0.482245154 a.u. 13.1226 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 6 a1 -0.96696
- Occ. 3 b1 --- Virt. 9 a1 0.05175
- Occ. 4 a1 --- Virt. 7 b1 0.24346
- -------------------------------------------------------
- Root 6 triplet a1 0.547157754 a.u. ( 14.8889264 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 6 a1 -0.96696
+ Occ. 3 b1 --- Virt. 9 a1 0.05175
+ Occ. 4 a1 --- Virt. 7 b1 0.24346
+ ----------------------------------------------------------------------------
+ Root 6 triplet a1 0.547157754 a.u. 14.8889 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 0.05763
- Occ. 3 b1 --- Virt. 7 b1 0.99063
- Occ. 3 b1 --- Virt. 8 b1 0.07149
- Occ. 3 b1 --- Virt. 12 b1 -0.05439
- Occ. 4 a1 --- Virt. 6 a1 -0.07162
- -------------------------------------------------------
- Root 7 triplet a1 0.946720987 a.u. ( 25.7615998 eV)
- -------------------------------------------------------
+ Occ. 2 a1 --- Virt. 6 a1 -0.05763
+ Occ. 3 b1 --- Virt. 7 b1 0.99063
+ Occ. 3 b1 --- Virt. 8 b1 0.07149
+ Occ. 3 b1 --- Virt. 12 b1 0.05439
+ Occ. 4 a1 --- Virt. 6 a1 -0.07162
+ ----------------------------------------------------------------------------
+ Root 7 triplet a1 0.946720987 a.u. 25.7616 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 0.87385
- Occ. 2 a1 --- Virt. 9 a1 -0.06323
- Occ. 3 b1 --- Virt. 7 b1 -0.07834
- Occ. 3 b1 --- Virt. 8 b1 0.05758
- Occ. 3 b1 --- Virt. 12 b1 -0.05417
- Occ. 4 a1 --- Virt. 9 a1 -0.23540
- Occ. 4 a1 --- Virt. 11 a1 -0.08491
- Occ. 5 b2 --- Virt. 10 b2 -0.39142
- -------------------------------------------------------
- Root 8 triplet a2 0.949754726 a.u. ( 25.8441520 eV)
- -------------------------------------------------------
+ Occ. 2 a1 --- Virt. 6 a1 0.87385
+ Occ. 2 a1 --- Virt. 9 a1 -0.06323
+ Occ. 3 b1 --- Virt. 7 b1 0.07834
+ Occ. 3 b1 --- Virt. 8 b1 -0.05758
+ Occ. 3 b1 --- Virt. 12 b1 -0.05417
+ Occ. 4 a1 --- Virt. 9 a1 0.23540
+ Occ. 4 a1 --- Virt. 11 a1 -0.08491
+ Occ. 5 b2 --- Virt. 10 b2 0.39142
+ ----------------------------------------------------------------------------
+ Root 8 triplet a2 0.949754726 a.u. 25.8442 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 8 b1 -0.99852
- -------------------------------------------------------
- Root 9 triplet b2 0.971912378 a.u. ( 26.4470927 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 8 b1 0.99852
+ ----------------------------------------------------------------------------
+ Root 9 triplet b2 0.971912378 a.u. 26.4471 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 4 a1 --- Virt. 10 b2 -0.12215
- Occ. 5 b2 --- Virt. 9 a1 -0.97740
- Occ. 5 b2 --- Virt. 11 a1 -0.16502
- -------------------------------------------------------
- Root 10 triplet a1 0.999273022 a.u. ( 27.1916140 eV)
- -------------------------------------------------------
+ Occ. 4 a1 --- Virt. 10 b2 -0.12215
+ Occ. 5 b2 --- Virt. 9 a1 -0.97740
+ Occ. 5 b2 --- Virt. 11 a1 0.16502
+ ----------------------------------------------------------------------------
+ Root 10 triplet a1 0.999273022 a.u. 27.1916 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 0.45129
- Occ. 4 a1 --- Virt. 9 a1 0.18917
- Occ. 4 a1 --- Virt. 11 a1 0.18125
- Occ. 5 b2 --- Virt. 10 b2 0.85139
+ Occ. 2 a1 --- Virt. 6 a1 0.45129
+ Occ. 4 a1 --- Virt. 9 a1 -0.18917
+ Occ. 4 a1 --- Virt. 11 a1 0.18125
+ Occ. 5 b2 --- Virt. 10 b2 -0.85139
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926970
- Excitation energy = 0.267147048664
- Excited state energy = -76.152590878305
+ Ground state energy = -76.419737926854
+ Excitation energy = 0.267147048686
+ Excited state energy = -76.152590878168
- Task times cpu: 27.3s wall: 27.4s
+ Task times cpu: 18.4s wall: 18.5s
NWChem Input Module
@@ -1652,6 +1629,24 @@
TDDFT H2O B3LYP/6-31G** QA TEST
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ O 6-31G** 6 15 3s2p1d
+ H 6-31G** 3 5 2s1p
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 12
+ a2 2
+ b1 7
+ b2 4
+
Caching 1-el integrals
General Information
@@ -1736,100 +1731,111 @@
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 a2 15 a1
- Time after variat. SCF: 55.5
- Time prior to 1st pass: 55.5
+ Time after variat. SCF: 37.0
+ Time prior to 1st pass: 37.0
#quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tddft_h2o_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 58806
+ Max. records in memory = 2 Max. records in file = 17697
No. of bits per label = 8 No. of bits per value = 64
Grid_pts file = ./tddft_h2o_dat.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 23 Max. recs in file = 313621
+ Max. records in memory = 23 Max. recs in file = 94384
Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 15.97 15968615
- Stack Space remaining (MW): 16.38 16383754
+ Heap Space remaining (MW): 12.69 12691738
+ Stack Space remaining (MW): 13.11 13106924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.17D-08 9.43D-14 55.8
- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 7.62D-09 1.60D-13 56.0
+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.17D-08 9.42D-14 37.2
+ d= 0,ls=0.0,diis 2 -76.4197379269 -2.98D-13 7.62D-09 1.60D-13 37.4
- Total DFT energy = -76.419737926971
- One electron energy = -123.023474430090
- Coulomb energy = 46.835825759709
- Exchange-Corr. energy = -9.351530639141
+ Total DFT energy = -76.419737926855
+ One electron energy = -123.023474430511
+ Coulomb energy = 46.835825760308
+ Exchange-Corr. energy = -9.351530639204
Nuclear repulsion energy = 9.119441382552
Numeric. integr. density = 10.000001105934
- Total iterative time = 0.5s
+ Total iterative time = 0.4s
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.3D-13, 1.1D-16, 1.2D-01, r^2= 1.5D-02
+ MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992881 1 O s
Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1
- MO Center= -5.1D-11, -8.1D-13, -8.7D-02, r^2= 5.0D-01
+ MO Center= -5.2D-11, -8.3D-13, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.467607 1 O s 6 0.422148 1 O s
- 1 -0.210485 1 O s 21 0.151985 3 H s
- 16 0.151985 2 H s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1
- MO Center= 7.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
+ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 3 -0.513996 1 O px 7 -0.247229 1 O px
- 16 -0.244124 2 H s 21 0.244124 3 H s
- 17 -0.157241 2 H s 22 0.157241 3 H s
+ 3 0.513996 1 O px 7 0.247229 1 O px
+ 16 0.244124 2 H s 21 -0.244124 3 H s
+ 17 0.157241 2 H s 22 -0.157241 3 H s
Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1
- MO Center= -1.8D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01
+ MO Center= -2.2D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 -0.552652 1 O pz 6 -0.416361 1 O s
- 9 -0.364042 1 O pz 2 -0.174171 1 O s
+ 5 0.552652 1 O pz 6 0.416361 1 O s
+ 9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2
- MO Center= -2.0D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
+ MO Center= -3.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
- MO Center= 2.2D-11, 6.9D-14, -6.2D-01, r^2= 2.4D+00
+ MO Center= 2.1D-11, 6.2D-14, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.261195 1 O s 17 0.969306 2 H s
- 22 0.969306 3 H s 9 0.469996 1 O pz
- 5 0.275960 1 O pz
+ 6 1.261195 1 O s 17 -0.969306 2 H s
+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
+ 5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
- MO Center= -6.8D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= -6.5D-11, 3.0D-23, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 -1.286510 3 H s 17 1.286510 2 H s
+ 17 1.286510 2 H s 22 -1.286510 3 H s
7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= 1.9D-11, 3.4D-23, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.795376 2 H s 22 0.795376 3 H s
@@ -1838,66 +1844,66 @@
7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
- MO Center= -3.9D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= -1.6D-12, 6.5D-16, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 0.647807 1 O pz 22 -0.601436 3 H s
- 17 -0.601436 2 H s 21 0.566894 3 H s
- 16 0.566894 2 H s 9 -0.558049 1 O pz
+ 5 0.647807 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566894 2 H s
+ 21 0.566894 3 H s 9 -0.558049 1 O pz
10 0.262150 1 O dxx 6 0.238812 1 O s
- 23 -0.164396 3 H px 18 0.164396 2 H px
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
- MO Center= -1.4D-13, 8.2D-12, 1.1D-01, r^2= 1.1D+00
+ MO Center= -7.2D-14, 6.5D-12, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
- MO Center= -2.0D-11, -7.8D-12, 2.6D-01, r^2= 1.5D+00
+ MO Center= 6.2D-12, -6.9D-12, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.350166 1 O s 2 -0.816728 1 O s
9 0.807033 1 O pz 5 -0.529854 1 O pz
- 21 0.502429 3 H s 16 0.502429 2 H s
- 22 -0.381525 3 H s 17 -0.381525 2 H s
+ 16 0.502429 2 H s 21 0.502429 3 H s
+ 17 -0.381525 2 H s 22 -0.381525 3 H s
13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -3.4D-12, 1.5D-23, 1.2D-01, r^2= 1.6D+00
+ MO Center= -5.1D-12, -2.6D-24, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152363 2 H s
- 21 -0.152363 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
+ 21 0.152363 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
- MO Center= 1.3D-11, 4.2D-13, -3.7D-01, r^2= 1.4D+00
+ MO Center= 4.0D-12, 4.5D-13, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.527323 1 O s 2 -1.425462 1 O s
9 -0.990461 1 O pz 17 -0.770199 2 H s
22 -0.770199 3 H s 10 -0.625764 1 O dxx
5 0.351436 1 O pz 15 -0.333460 1 O dzz
- 21 -0.326676 3 H s 16 -0.326676 2 H s
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
- MO Center= 1.9D-12, -2.6D-14, -1.3D-01, r^2= 7.7D-01
+ MO Center= 1.8D-12, -2.0D-14, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 11 -1.177966 1 O dxy 19 -0.350698 2 H py
- 24 0.350698 3 H py
+ 11 1.177966 1 O dxy 19 0.350698 2 H py
+ 24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -5.9D-12, -9.8D-14, 2.5D-02, r^2= 8.4D-01
+ MO Center= -4.3D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -0.901910 1 O s 15 0.788597 1 O dzz
- 9 0.519667 1 O pz 2 0.323896 1 O s
- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
- 21 0.237555 3 H s 16 0.237555 2 H s
+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
center of mass
@@ -1915,17 +1921,17 @@
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000
2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
@@ -1970,7 +1976,7 @@
Alpha electrons : 5
Beta electrons : 5
No. of roots : 9
- Max subspacesize : 100
+ Max subspacesize : 5800
Max iterations : 100
Target root : 1
Target symmetry : none
@@ -1980,26 +1986,26 @@
Memory Information
------------------
- Available GA space size is 32767375 doubles
- Available MA space size is 32766361 doubles
+ Available GA space size is 26213775 doubles
+ Available MA space size is 26212684 doubles
Length of a trial vector is 100
Algorithm : Incore multiple tensor contraction
- Estimated peak GA usage is 89300 doubles
+ Estimated peak GA usage is 2369300 doubles
Estimated peak MA usage is 57600 doubles
- 9 smallest eigenvalue differences
+ 9 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 1 4 6 a1 0.06535 -0.37102 11.87
- 3 1 5 7 a2 0.15123 -0.29196 12.06
- 4 1 4 7 b1 0.15123 -0.37102 14.21
- 5 1 3 6 b1 0.06535 -0.51498 15.79
- 6 1 3 7 a1 0.15123 -0.51498 18.13
- 7 1 5 8 a2 0.75685 -0.29196 28.54
- 8 1 2 6 a1 0.06535 -0.99731 28.92
- 9 1 5 9 b2 0.80551 -0.29196 29.86
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 1 4 6 a1 -0.371 0.065 11.874
+ 3 1 5 7 a2 -0.292 0.151 12.060
+ 4 1 4 7 b1 -0.371 0.151 14.211
+ 5 1 3 6 b1 -0.515 0.065 15.792
+ 6 1 3 7 a1 -0.515 0.151 18.129
+ 7 1 5 8 a2 -0.292 0.757 28.540
+ 8 1 2 6 a1 -0.997 0.065 28.916
+ 9 1 5 9 b2 -0.292 0.806 29.864
--------------------------------------------------------
Entering Davidson iterations
@@ -2007,166 +2013,130 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 9 0 0.44E+00 0.10+100 2.7
- 2 27 0 0.52E-01 0.53E-01 4.8
- 3 45 1 0.12E-01 0.86E-03 4.7
- 4 61 4 0.24E-02 0.19E-04 4.3
- 5 71 7 0.40E-03 0.55E-06 2.8
- 6 75 9 0.66E-04 0.13E-07 1.4
+ 1 9 0 0.44E+00 0.10+100 1.8
+ 2 27 0 0.52E-01 0.53E-01 3.3
+ 3 45 1 0.12E-01 0.86E-03 3.2
+ 4 61 4 0.24E-02 0.19E-04 2.9
+ 5 71 7 0.40E-03 0.55E-06 2.0
+ 6 75 9 0.66E-04 0.13E-07 1.0
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
+ Ground state a1 -76.419737926855 a.u.
- -------------------------------------------------------
- Root 1 singlet b2 0.294221000 a.u. ( 8.0061642 eV)
- -------------------------------------------------------
+ ----------------------------------------------------------------------------
+ Root 1 singlet b2 0.294221000 a.u. 8.0062 eV
+ ----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.26890 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY -1.60959 YYZ 0.00000 YZZ -0.72276
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.01418
+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
+ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000
+ Dipole Oscillator Strength 0.01418
- Occ. 5 b2 --- Virt. 6 a1 1.00002 X
- -------------------------------------------------------
- Root 2 singlet a2 0.369097182 a.u. ( 10.0436496 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X
+ ----------------------------------------------------------------------------
+ Root 2 singlet a2 0.369097182 a.u. 10.0436 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000
+ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X
- -------------------------------------------------------
- Root 3 singlet a1 0.387064420 a.u. ( 10.5325632 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z -0.60463
- Transition Moments XX 0.62350 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000
- Transition Moments ZZZ -3.60522
- Dipole Oscillator Strength 0.09433
+ Occ. 5 b2 --- Virt. 7 b1 0.99936 X
+ ----------------------------------------------------------------------------
+ Root 3 singlet a1 0.387064420 a.u. 10.5326 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z -0.60463
+ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000
+ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941
+ Dipole Oscillator Strength 0.09433
- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X
- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X
- -------------------------------------------------------
- Root 4 singlet b1 0.466992132 a.u. ( 12.7075079 eV)
- -------------------------------------------------------
- Transition Moments X -0.47326 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58528
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY -0.51687 XYZ 0.00000 XZZ -1.56810
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.06973
+ Occ. 3 b1 --- Virt. 7 b1 0.11875 X
+ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X
+ ----------------------------------------------------------------------------
+ Root 4 singlet b1 0.466992132 a.u. 12.7075 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.47326 Y 0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.06973
- Occ. 3 b1 --- Virt. 6 a1 0.19330 X
- Occ. 4 a1 --- Virt. 7 b1 0.98016 X
- -------------------------------------------------------
- Root 5 singlet b1 0.533227391 a.u. ( 14.5098617 eV)
- -------------------------------------------------------
- Transition Moments X -1.05196 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.96330
+ Occ. 3 b1 --- Virt. 6 a1 0.19330 X
+ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X
+ ----------------------------------------------------------------------------
+ Root 5 singlet b1 0.533227391 a.u. 14.5099 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 1.05196 Y -0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX -7.34419 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY -1.45603 XYZ 0.00000 XZZ -2.57081
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.39338
+ Dipole Oscillator Strength 0.39338
- Occ. 3 b1 --- Virt. 6 a1 -0.98069 X
- Occ. 4 a1 --- Virt. 7 b1 0.19253 X
- -------------------------------------------------------
- Root 6 singlet a1 0.652737975 a.u. ( 17.7619116 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z -0.68471
- Transition Moments XX 1.92244 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.09170 YZ 0.00000 ZZ 0.58365
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.81222
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ -0.83325 YZZ 0.00000
- Transition Moments ZZZ -2.91254
- Dipole Oscillator Strength 0.20401
+ Occ. 3 b1 --- Virt. 6 a1 0.98069 X
+ Occ. 4 a1 --- Virt. 7 b1 0.19253 X
+ ----------------------------------------------------------------------------
+ Root 6 singlet a1 0.652737975 a.u. 17.7619 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z 0.68471
+ Transition Moments XX -1.92244 XY 0.00000 XZ -0.00000
+ Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365
+ Dipole Oscillator Strength 0.20401
- Occ. 2 a1 --- Virt. 6 a1 0.07438 X
- Occ. 3 b1 --- Virt. 7 b1 0.97814 X
- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X
- Occ. 4 a1 --- Virt. 9 a1 0.08439 X
- Occ. 4 a1 --- Virt. 11 a1 -0.06625 X
- Occ. 5 b2 --- Virt. 10 b2 -0.12788 X
- -------------------------------------------------------
- Root 7 singlet a2 0.962204477 a.u. ( 26.1829271 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.41976 XZ 0.00000
+ Occ. 2 a1 --- Virt. 6 a1 0.07438 X
+ Occ. 3 b1 --- Virt. 7 b1 0.97814 X
+ Occ. 4 a1 --- Virt. 6 a1 0.11134 X
+ Occ. 4 a1 --- Virt. 9 a1 0.08439 X
+ Occ. 4 a1 --- Virt. 11 a1 -0.06625 X
+ Occ. 5 b2 --- Virt. 10 b2 0.12788 X
+ ----------------------------------------------------------------------------
+ Root 7 singlet a2 0.962204477 a.u. 26.1829 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
+ Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.19957 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 b2 --- Virt. 8 b1 0.99958 X
- -------------------------------------------------------
- Root 8 singlet b2 1.009123499 a.u. ( 27.4596592 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y -0.39330 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.10406
+ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X
+ ----------------------------------------------------------------------------
+ Root 8 singlet b2 1.009123499 a.u. 27.4597 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y 0.39330 Z 0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ 0.33633 ZZ 0.00000
+ Dipole Oscillator Strength 0.10406
- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X
- Occ. 5 b2 --- Virt. 11 a1 0.21394 X
- -------------------------------------------------------
- Root 9 singlet a1 1.018624616 a.u. ( 27.7181979 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.22039
- Transition Moments XX -0.78607 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.93141
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.50865 YZZ 0.00000
- Transition Moments ZZZ 1.56142
- Dipole Oscillator Strength 0.03298
+ Occ. 5 b2 --- Virt. 9 a1 0.97515 X
+ Occ. 5 b2 --- Virt. 11 a1 -0.21394 X
+ ----------------------------------------------------------------------------
+ Root 9 singlet a1 1.018624616 a.u. 27.7182 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.22039
+ Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000
+ Transition Moments YY -0.18701 YZ -0.00000 ZZ 0.47718
+ Dipole Oscillator Strength 0.03298
- Occ. 2 a1 --- Virt. 6 a1 0.94922 X
- Occ. 4 a1 --- Virt. 9 a1 -0.12842 X
- Occ. 5 b2 --- Virt. 10 b2 0.27970 X
+ Occ. 2 a1 --- Virt. 6 a1 0.94922 X
+ Occ. 4 a1 --- Virt. 9 a1 -0.12842 X
+ Occ. 5 b2 --- Virt. 10 b2 -0.27970 X
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926971
- Excitation energy = 0.294221000360
- Excited state energy = -76.125516926611
+ Ground state energy = -76.419737926855
+ Excitation energy = 0.294221000398
+ Excited state energy = -76.125516926457
- 9 smallest eigenvalue differences
+ 9 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 1 4 6 a1 0.06535 -0.37102 11.87
- 3 1 5 7 a2 0.15123 -0.29196 12.06
- 4 1 4 7 b1 0.15123 -0.37102 14.21
- 5 1 3 6 b1 0.06535 -0.51498 15.79
- 6 1 3 7 a1 0.15123 -0.51498 18.13
- 7 1 5 8 a2 0.75685 -0.29196 28.54
- 8 1 2 6 a1 0.06535 -0.99731 28.92
- 9 1 5 9 b2 0.80551 -0.29196 29.86
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 1 4 6 a1 -0.371 0.065 11.874
+ 3 1 5 7 a2 -0.292 0.151 12.060
+ 4 1 4 7 b1 -0.371 0.151 14.211
+ 5 1 3 6 b1 -0.515 0.065 15.792
+ 6 1 3 7 a1 -0.515 0.151 18.129
+ 7 1 5 8 a2 -0.292 0.757 28.540
+ 8 1 2 6 a1 -0.997 0.065 28.916
+ 9 1 5 9 b2 -0.292 0.806 29.864
--------------------------------------------------------
Entering Davidson iterations
@@ -2174,109 +2144,109 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 9 0 0.13E+00 0.10+100 2.6
- 2 27 0 0.67E-01 0.14E-01 4.7
- 3 45 0 0.26E-01 0.64E-02 5.0
- 4 62 4 0.56E-02 0.24E-03 4.8
- 5 72 7 0.65E-03 0.75E-05 3.0
- 6 76 8 0.14E-03 0.32E-07 1.5
- 7 78 9 0.43E-04 0.10E-08 1.0
+ 1 9 0 0.13E+00 0.10+100 1.8
+ 2 27 0 0.67E-01 0.14E-01 3.2
+ 3 45 0 0.26E-01 0.64E-02 3.2
+ 4 62 4 0.56E-02 0.24E-03 3.1
+ 5 72 7 0.65E-03 0.75E-05 2.0
+ 6 76 8 0.14E-03 0.32E-07 1.0
+ 7 78 9 0.43E-04 0.10E-08 0.7
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
+ Ground state a1 -76.419737926855 a.u.
- -------------------------------------------------------
- Root 1 triplet b2 0.265905120 a.u. ( 7.2356495 eV)
- -------------------------------------------------------
+ ----------------------------------------------------------------------------
+ Root 1 triplet b2 0.265905120 a.u. 7.2356 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 6 a1 0.99896 X
- -------------------------------------------------------
- Root 2 triplet a1 0.342027715 a.u. ( 9.3070516 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 6 a1 -0.99896 X
+ ----------------------------------------------------------------------------
+ Root 2 triplet a1 0.342027715 a.u. 9.3071 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X
- Occ. 4 a1 --- Virt. 6 a1 0.99528 X
- Occ. 4 a1 --- Virt. 9 a1 0.05540 X
- -------------------------------------------------------
- Root 3 triplet a2 0.348121083 a.u. ( 9.4728607 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 7 b1 0.07910 X
+ Occ. 4 a1 --- Virt. 6 a1 0.99528 X
+ Occ. 4 a1 --- Virt. 9 a1 -0.05540 X
+ ----------------------------------------------------------------------------
+ Root 3 triplet a2 0.348121083 a.u. 9.4729 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 7 b1 -0.99830 X
- -------------------------------------------------------
- Root 4 triplet b1 0.415497570 a.u. ( 11.3062689 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X
+ ----------------------------------------------------------------------------
+ Root 4 triplet b1 0.415497570 a.u. 11.3063 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 6 a1 0.26602 X
- Occ. 4 a1 --- Virt. 7 b1 -0.96114 X
- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X
- -------------------------------------------------------
- Root 5 triplet b1 0.480288082 a.u. ( 13.0693092 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 6 a1 0.26602 X
+ Occ. 4 a1 --- Virt. 7 b1 0.96114 X
+ Occ. 4 a1 --- Virt. 8 b1 0.06943 X
+ ----------------------------------------------------------------------------
+ Root 5 triplet b1 0.480288082 a.u. 13.0693 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 6 a1 0.96099 X
- Occ. 3 b1 --- Virt. 9 a1 0.05448 X
- Occ. 4 a1 --- Virt. 7 b1 0.26744 X
- -------------------------------------------------------
- Root 6 triplet a1 0.542223017 a.u. ( 14.7546453 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 6 a1 0.96099 X
+ Occ. 3 b1 --- Virt. 9 a1 -0.05448 X
+ Occ. 4 a1 --- Virt. 7 b1 -0.26744 X
+ ----------------------------------------------------------------------------
+ Root 6 triplet a1 0.542223017 a.u. 14.7546 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 0.06283 X
- Occ. 3 b1 --- Virt. 7 b1 -0.99025 X
- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X
- Occ. 3 b1 --- Virt. 12 b1 0.05866 X
- Occ. 4 a1 --- Virt. 6 a1 -0.08307 X
- -------------------------------------------------------
- Root 7 triplet a1 0.942023329 a.u. ( 25.6337700 eV)
- -------------------------------------------------------
+ Occ. 2 a1 --- Virt. 6 a1 0.06283 X
+ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X
+ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X
+ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X
+ Occ. 4 a1 --- Virt. 6 a1 0.08307 X
+ ----------------------------------------------------------------------------
+ Root 7 triplet a1 0.942023329 a.u. 25.6338 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 0.84757 X
- Occ. 2 a1 --- Virt. 9 a1 0.06565 X
- Occ. 3 b1 --- Virt. 7 b1 0.08711 X
- Occ. 3 b1 --- Virt. 8 b1 -0.07050 X
- Occ. 3 b1 --- Virt. 12 b1 0.05956 X
- Occ. 4 a1 --- Virt. 9 a1 0.26129 X
- Occ. 4 a1 --- Virt. 11 a1 -0.09677 X
- Occ. 5 b2 --- Virt. 10 b2 -0.42574 X
- -------------------------------------------------------
- Root 8 triplet a2 0.949236740 a.u. ( 25.8300569 eV)
- -------------------------------------------------------
+ Occ. 2 a1 --- Virt. 6 a1 -0.84757 X
+ Occ. 2 a1 --- Virt. 9 a1 0.06565 X
+ Occ. 3 b1 --- Virt. 7 b1 -0.08711 X
+ Occ. 3 b1 --- Virt. 8 b1 0.07050 X
+ Occ. 3 b1 --- Virt. 12 b1 0.05956 X
+ Occ. 4 a1 --- Virt. 9 a1 -0.26129 X
+ Occ. 4 a1 --- Virt. 11 a1 0.09677 X
+ Occ. 5 b2 --- Virt. 10 b2 -0.42574 X
+ ----------------------------------------------------------------------------
+ Root 8 triplet a2 0.949236740 a.u. 25.8301 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X
- -------------------------------------------------------
- Root 9 triplet b2 0.970542370 a.u. ( 26.4098129 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X
+ ----------------------------------------------------------------------------
+ Root 9 triplet b2 0.970542370 a.u. 26.4098 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 4 a1 --- Virt. 10 b2 0.12892 X
- Occ. 5 b2 --- Virt. 9 a1 -0.97615 X
- Occ. 5 b2 --- Virt. 11 a1 0.16889 X
+ Occ. 4 a1 --- Virt. 10 b2 -0.12892 X
+ Occ. 5 b2 --- Virt. 9 a1 -0.97615 X
+ Occ. 5 b2 --- Virt. 11 a1 0.16889 X
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926971
- Excitation energy = 0.265905119631
- Excited state energy = -76.153832807340
+ Ground state energy = -76.419737926855
+ Excitation energy = 0.265905119664
+ Excited state energy = -76.153832807191
- Task times cpu: 44.0s wall: 44.1s
+ Task times cpu: 29.8s wall: 29.9s
NWChem Input Module
@@ -2291,6 +2261,24 @@
TDDFT H2O B3LYP/6-31G** QA TEST
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ O 6-31G** 6 15 3s2p1d
+ H 6-31G** 3 5 2s1p
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 12
+ a2 2
+ b1 7
+ b2 4
+
Caching 1-el integrals
General Information
@@ -2375,100 +2363,111 @@
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 a2 15 a1
- Time after variat. SCF: 99.5
- Time prior to 1st pass: 99.5
+ Time after variat. SCF: 66.8
+ Time prior to 1st pass: 66.8
#quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tddft_h2o_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 58806
+ Max. records in memory = 2 Max. records in file = 17697
No. of bits per label = 8 No. of bits per value = 64
Grid_pts file = ./tddft_h2o_dat.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 23 Max. recs in file = 313621
+ Max. records in memory = 23 Max. recs in file = 94384
Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 15.97 15968615
- Stack Space remaining (MW): 16.38 16383754
+ Heap Space remaining (MW): 12.69 12691738
+ Stack Space remaining (MW): 13.11 13106924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 8.23D-10 4.32D-16 99.8
- d= 0,ls=0.0,diis 2 -76.4197379270 1.42D-13 5.09D-10 6.62D-16 100.0
+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 8.23D-10 4.32D-16 67.0
+ d= 0,ls=0.0,diis 2 -76.4197379269 -2.70D-13 5.10D-10 6.61D-16 67.2
- Total DFT energy = -76.419737926971
- One electron energy = -123.023475209748
- Coulomb energy = 46.835826645279
- Exchange-Corr. energy = -9.351530745054
+ Total DFT energy = -76.419737926855
+ One electron energy = -123.023475209758
+ Coulomb energy = 46.835826645412
+ Exchange-Corr. energy = -9.351530745061
Nuclear repulsion energy = 9.119441382552
Numeric. integr. density = 10.000001105934
- Total iterative time = 0.5s
+ Total iterative time = 0.4s
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.3D-13, 9.4D-17, 1.2D-01, r^2= 1.5D-02
+ MO Center= -2.2D-13, 1.8D-16, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 1 -0.992881 1 O s
+ 1 0.992881 1 O s
Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1
- MO Center= -5.4D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01
+ MO Center= -5.3D-11, -8.0D-13, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.467607 1 O s 6 0.422148 1 O s
- 1 -0.210485 1 O s 21 0.151985 3 H s
- 16 0.151985 2 H s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1
- MO Center= 8.2D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
+ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 3 -0.513996 1 O px 7 -0.247229 1 O px
- 16 -0.244124 2 H s 21 0.244124 3 H s
- 17 -0.157241 2 H s 22 0.157241 3 H s
+ 3 0.513996 1 O px 7 0.247229 1 O px
+ 16 0.244124 2 H s 21 -0.244124 3 H s
+ 17 0.157241 2 H s 22 -0.157241 3 H s
Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1
- MO Center= -2.4D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01
+ MO Center= -1.0D-11, 2.6D-24, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552653 1 O pz 6 0.416361 1 O s
9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2
- MO Center= -6.6D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
+ MO Center= -4.3D-13, 7.4D-13, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 4 -0.643967 1 O py 8 -0.494567 1 O py
+ 4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
- MO Center= -1.8D-11, -1.7D-13, -6.2D-01, r^2= 2.4D+00
+ MO Center= -4.9D-12, 7.2D-14, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.261195 1 O s 22 0.969306 3 H s
- 17 0.969306 2 H s 9 0.469996 1 O pz
- 5 0.275960 1 O pz
+ 6 1.261195 1 O s 17 -0.969306 2 H s
+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
+ 5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
- MO Center= -3.7D-12, 7.1D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= -3.8D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 1.286510 3 H s 17 -1.286510 2 H s
- 7 0.758485 1 O px 3 0.410623 1 O px
+ 17 1.286510 2 H s 22 -1.286510 3 H s
+ 7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= -5.1D-12, 1.7D-23, -2.6D-01, r^2= 1.7D+00
+ MO Center= 4.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.795376 2 H s 22 0.795376 3 H s
@@ -2477,66 +2476,66 @@
7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
- MO Center= 1.2D-11, -3.3D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= -3.5D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 -0.647807 1 O pz 17 0.601436 2 H s
- 22 0.601436 3 H s 16 -0.566894 2 H s
- 21 -0.566894 3 H s 9 0.558049 1 O pz
- 10 -0.262150 1 O dxx 6 -0.238812 1 O s
- 18 -0.164396 2 H px 23 0.164396 3 H px
+ 5 0.647807 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566894 2 H s
+ 21 0.566894 3 H s 9 -0.558049 1 O pz
+ 10 0.262150 1 O dxx 6 0.238812 1 O s
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
- MO Center= -2.5D-13, 6.9D-12, 1.1D-01, r^2= 1.1D+00
+ MO Center= -4.4D-13, 8.9D-12, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 8 1.037304 1 O py 4 -0.959670 1 O py
+ 8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
- MO Center= 1.3D-12, -6.5D-12, 2.6D-01, r^2= 1.5D+00
+ MO Center= -1.8D-11, -8.4D-12, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.350166 1 O s 2 0.816728 1 O s
- 9 -0.807033 1 O pz 5 0.529854 1 O pz
- 21 -0.502429 3 H s 16 -0.502429 2 H s
- 17 0.381525 2 H s 22 0.381525 3 H s
- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
+ 6 1.350166 1 O s 2 -0.816728 1 O s
+ 9 0.807033 1 O pz 5 -0.529854 1 O pz
+ 16 0.502429 2 H s 21 0.502429 3 H s
+ 17 -0.381525 2 H s 22 -0.381525 3 H s
+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -3.1D-12, 1.2D-23, 1.2D-01, r^2= 1.6D+00
+ MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152363 2 H s
- 21 -0.152363 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
+ 21 0.152363 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
- MO Center= -2.9D-12, 3.2D-13, -3.7D-01, r^2= 1.4D+00
+ MO Center= 2.1D-11, 3.9D-13, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.527323 1 O s 2 -1.425462 1 O s
- 9 -0.990461 1 O pz 22 -0.770199 3 H s
- 17 -0.770199 2 H s 10 -0.625764 1 O dxx
+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
5 0.351436 1 O pz 15 -0.333460 1 O dzz
- 21 -0.326676 3 H s 16 -0.326676 2 H s
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
- MO Center= -1.6D-12, -2.2D-14, -1.3D-01, r^2= 7.7D-01
+ MO Center= -2.3D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 11 -1.177966 1 O dxy 24 0.350698 3 H py
- 19 -0.350698 2 H py
+ 11 1.177966 1 O dxy 19 0.350698 2 H py
+ 24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= 1.0D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01
+ MO Center= -1.4D-13, 4.6D-14, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.901910 1 O s 15 -0.788597 1 O dzz
9 -0.519667 1 O pz 2 -0.323896 1 O s
10 0.255739 1 O dxx 20 0.248206 2 H pz
25 0.248206 3 H pz 13 0.245549 1 O dyy
- 21 -0.237555 3 H s 16 -0.237555 2 H s
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
center of mass
@@ -2554,17 +2553,17 @@
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000
2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
@@ -2609,7 +2608,7 @@
Alpha electrons : 5
Beta electrons : 5
No. of roots : 9
- Max subspacesize : 100
+ Max subspacesize : 5800
Max iterations : 100
Target root : 1
Target symmetry : none
@@ -2619,26 +2618,26 @@
Memory Information
------------------
- Available GA space size is 32767375 doubles
- Available MA space size is 32766361 doubles
+ Available GA space size is 26213775 doubles
+ Available MA space size is 26212684 doubles
Length of a trial vector is 100
Estimated peak GA usage is 49500 doubles
Estimated peak MA usage is 1307600 doubles
- Estimated peak DRA usage is 40000 doubles
+ Estimated peak DRA usage is 2320000 doubles
- 9 smallest eigenvalue differences
+ 9 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 1 4 6 a1 0.06535 -0.37102 11.87
- 3 1 5 7 a2 0.15123 -0.29196 12.06
- 4 1 4 7 b1 0.15123 -0.37102 14.21
- 5 1 3 6 b1 0.06535 -0.51498 15.79
- 6 1 3 7 a1 0.15123 -0.51498 18.13
- 7 1 5 8 a2 0.75685 -0.29196 28.54
- 8 1 2 6 a1 0.06535 -0.99731 28.92
- 9 1 5 9 b2 0.80551 -0.29196 29.86
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 1 4 6 a1 -0.371 0.065 11.874
+ 3 1 5 7 a2 -0.292 0.151 12.060
+ 4 1 4 7 b1 -0.371 0.151 14.211
+ 5 1 3 6 b1 -0.515 0.065 15.792
+ 6 1 3 7 a1 -0.515 0.151 18.129
+ 7 1 5 8 a2 -0.292 0.757 28.540
+ 8 1 2 6 a1 -0.997 0.065 28.916
+ 9 1 5 9 b2 -0.292 0.806 29.864
--------------------------------------------------------
Entering Davidson iterations
@@ -2646,166 +2645,130 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 9 0 0.44E+00 0.10+100 2.8
- 2 27 0 0.52E-01 0.53E-01 5.1
- 3 45 1 0.12E-01 0.86E-03 5.1
- 4 61 4 0.24E-02 0.19E-04 4.6
- 5 71 7 0.40E-03 0.55E-06 3.1
- 6 75 9 0.66E-04 0.13E-07 1.6
+ 1 9 0 0.44E+00 0.10+100 1.8
+ 2 27 0 0.52E-01 0.53E-01 3.3
+ 3 45 1 0.12E-01 0.86E-03 3.4
+ 4 61 4 0.24E-02 0.19E-04 3.2
+ 5 71 7 0.40E-03 0.55E-06 2.3
+ 6 75 9 0.66E-04 0.13E-07 1.3
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
+ Ground state a1 -76.419737926855 a.u.
- -------------------------------------------------------
- Root 1 singlet b2 0.294220998 a.u. ( 8.0061641 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.26890 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ -0.08066 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.93672 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 1.60959 YYZ 0.00000 YZZ 0.72276
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.01418
+ ----------------------------------------------------------------------------
+ Root 1 singlet b2 0.294220998 a.u. 8.0062 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.26890 Z 0.00000
+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
+ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000
+ Dipole Oscillator Strength 0.01418
- Occ. 5 b2 --- Virt. 6 a1 1.00002 X
- -------------------------------------------------------
- Root 2 singlet a2 0.369097181 a.u. ( 10.0436496 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X
+ ----------------------------------------------------------------------------
+ Root 2 singlet a2 0.369097181 a.u. 10.0436 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000
+ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X
- -------------------------------------------------------
- Root 3 singlet a1 0.387064418 a.u. ( 10.5325632 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.60463
- Transition Moments XX -0.62350 XY 0.00000 XZ 0.00000
- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000
- Transition Moments ZZZ 3.60522
- Dipole Oscillator Strength 0.09433
+ Occ. 5 b2 --- Virt. 7 b1 0.99936 X
+ ----------------------------------------------------------------------------
+ Root 3 singlet a1 0.387064418 a.u. 10.5326 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z -0.60463
+ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000
+ Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941
+ Dipole Oscillator Strength 0.09433
- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X
- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X
- -------------------------------------------------------
- Root 4 singlet b1 0.466992131 a.u. ( 12.7075079 eV)
- -------------------------------------------------------
- Transition Moments X 0.47326 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ -0.58528
+ Occ. 3 b1 --- Virt. 7 b1 0.11875 X
+ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X
+ ----------------------------------------------------------------------------
+ Root 4 singlet b1 0.466992131 a.u. 12.7075 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.47326 Y -0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 2.47430 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.51687 XYZ 0.00000 XZZ 1.56810
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.06973
+ Dipole Oscillator Strength 0.06973
- Occ. 3 b1 --- Virt. 6 a1 -0.19330 X
- Occ. 4 a1 --- Virt. 7 b1 -0.98016 X
- -------------------------------------------------------
- Root 5 singlet b1 0.533227389 a.u. ( 14.5098617 eV)
- -------------------------------------------------------
- Transition Moments X 1.05196 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 7.34419 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 1.45603 XYZ 0.00000 XZZ 2.57081
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.39338
+ Occ. 3 b1 --- Virt. 6 a1 0.19330 X
+ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X
+ ----------------------------------------------------------------------------
+ Root 5 singlet b1 0.533227389 a.u. 14.5099 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -1.05196 Y 0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.96330
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.39338
- Occ. 3 b1 --- Virt. 6 a1 0.98069 X
- Occ. 4 a1 --- Virt. 7 b1 -0.19253 X
- -------------------------------------------------------
- Root 6 singlet a1 0.652737974 a.u. ( 17.7619116 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.68471
- Transition Moments XX -1.92244 XY 0.00000 XZ 0.00000
- Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.81222
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.83325 YZZ 0.00000
- Transition Moments ZZZ 2.91254
- Dipole Oscillator Strength 0.20401
+ Occ. 3 b1 --- Virt. 6 a1 -0.98069 X
+ Occ. 4 a1 --- Virt. 7 b1 -0.19253 X
+ ----------------------------------------------------------------------------
+ Root 6 singlet a1 0.652737974 a.u. 17.7619 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z -0.68471
+ Transition Moments XX 1.92244 XY -0.00000 XZ 0.00000
+ Transition Moments YY 0.09170 YZ -0.00000 ZZ 0.58365
+ Dipole Oscillator Strength 0.20401
- Occ. 2 a1 --- Virt. 6 a1 -0.07438 X
- Occ. 3 b1 --- Virt. 7 b1 0.97814 X
- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X
- Occ. 4 a1 --- Virt. 9 a1 -0.08439 X
- Occ. 4 a1 --- Virt. 11 a1 0.06625 X
- Occ. 5 b2 --- Virt. 10 b2 0.12788 X
- -------------------------------------------------------
- Root 7 singlet a2 0.962204475 a.u. ( 26.1829271 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
+ Occ. 2 a1 --- Virt. 6 a1 -0.07438 X
+ Occ. 3 b1 --- Virt. 7 b1 -0.97814 X
+ Occ. 4 a1 --- Virt. 6 a1 -0.11134 X
+ Occ. 4 a1 --- Virt. 9 a1 -0.08439 X
+ Occ. 4 a1 --- Virt. 11 a1 0.06625 X
+ Occ. 5 b2 --- Virt. 10 b2 -0.12788 X
+ ----------------------------------------------------------------------------
+ Root 7 singlet a2 0.962204475 a.u. 26.1829 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ -0.19957 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 b2 --- Virt. 8 b1 0.99958 X
- -------------------------------------------------------
- Root 8 singlet b2 1.009123498 a.u. ( 27.4596592 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y -0.39330 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.10406
+ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X
+ ----------------------------------------------------------------------------
+ Root 8 singlet b2 1.009123498 a.u. 27.4597 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.39330 Z 0.00000
+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
+ Transition Moments YY 0.00000 YZ -0.33633 ZZ -0.00000
+ Dipole Oscillator Strength 0.10406
- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X
- Occ. 5 b2 --- Virt. 11 a1 0.21394 X
- -------------------------------------------------------
- Root 9 singlet a1 1.018624614 a.u. ( 27.7181978 eV)
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z -0.22039
- Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000
- Transition Moments YY -0.18701 YZ 0.00000 ZZ 0.47718
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.93141
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ -0.50865 YZZ 0.00000
- Transition Moments ZZZ -1.56142
- Dipole Oscillator Strength 0.03298
+ Occ. 5 b2 --- Virt. 9 a1 -0.97515 X
+ Occ. 5 b2 --- Virt. 11 a1 0.21394 X
+ ----------------------------------------------------------------------------
+ Root 9 singlet a1 1.018624614 a.u. 27.7182 eV
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y 0.00000 Z 0.22039
+ Transition Moments XX -0.78607 XY -0.00000 XZ -0.00000
+ Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718
+ Dipole Oscillator Strength 0.03298
- Occ. 2 a1 --- Virt. 6 a1 -0.94922 X
- Occ. 4 a1 --- Virt. 9 a1 0.12842 X
- Occ. 5 b2 --- Virt. 10 b2 -0.27970 X
+ Occ. 2 a1 --- Virt. 6 a1 -0.94922 X
+ Occ. 4 a1 --- Virt. 9 a1 0.12842 X
+ Occ. 5 b2 --- Virt. 10 b2 0.27970 X
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926971
- Excitation energy = 0.294220998303
- Excited state energy = -76.125516928667
+ Ground state energy = -76.419737926855
+ Excitation energy = 0.294220998343
+ Excited state energy = -76.125516928512
- 9 smallest eigenvalue differences
+ 9 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 1 4 6 a1 0.06535 -0.37102 11.87
- 3 1 5 7 a2 0.15123 -0.29196 12.06
- 4 1 4 7 b1 0.15123 -0.37102 14.21
- 5 1 3 6 b1 0.06535 -0.51498 15.79
- 6 1 3 7 a1 0.15123 -0.51498 18.13
- 7 1 5 8 a2 0.75685 -0.29196 28.54
- 8 1 2 6 a1 0.06535 -0.99731 28.92
- 9 1 5 9 b2 0.80551 -0.29196 29.86
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 1 4 6 a1 -0.371 0.065 11.874
+ 3 1 5 7 a2 -0.292 0.151 12.060
+ 4 1 4 7 b1 -0.371 0.151 14.211
+ 5 1 3 6 b1 -0.515 0.065 15.792
+ 6 1 3 7 a1 -0.515 0.151 18.129
+ 7 1 5 8 a2 -0.292 0.757 28.540
+ 8 1 2 6 a1 -0.997 0.065 28.916
+ 9 1 5 9 b2 -0.292 0.806 29.864
--------------------------------------------------------
Entering Davidson iterations
@@ -2813,109 +2776,115 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 9 0 0.13E+00 0.10+100 2.8
- 2 27 0 0.67E-01 0.14E-01 5.0
- 3 45 0 0.26E-01 0.64E-02 5.1
- 4 62 4 0.56E-02 0.24E-03 4.8
- 5 72 7 0.65E-03 0.75E-05 3.1
- 6 76 8 0.14E-03 0.32E-07 1.6
- 7 78 9 0.43E-04 0.10E-08 1.1
+ 1 9 0 0.13E+00 0.10+100 1.8
+ 2 27 0 0.67E-01 0.14E-01 3.3
+ 3 45 0 0.26E-01 0.64E-02 3.4
+ 4 62 4 0.56E-02 0.24E-03 3.3
+ 5 72 7 0.65E-03 0.75E-05 2.3
+ 6 76 8 0.14E-03 0.32E-07 1.3
+ 7 78 9 0.43E-04 0.10E-08 1.0
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
+ Ground state a1 -76.419737926855 a.u.
- -------------------------------------------------------
- Root 1 triplet b2 0.265905118 a.u. ( 7.2356495 eV)
- -------------------------------------------------------
+ ----------------------------------------------------------------------------
+ Root 1 triplet b2 0.265905118 a.u. 7.2356 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 6 a1 0.99896 X
- -------------------------------------------------------
- Root 2 triplet a1 0.342027714 a.u. ( 9.3070516 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 6 a1 0.99896 X
+ ----------------------------------------------------------------------------
+ Root 2 triplet a1 0.342027714 a.u. 9.3071 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X
- Occ. 4 a1 --- Virt. 6 a1 0.99528 X
- Occ. 4 a1 --- Virt. 9 a1 -0.05540 X
- -------------------------------------------------------
- Root 3 triplet a2 0.348121082 a.u. ( 9.4728606 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 7 b1 -0.07910 X
+ Occ. 4 a1 --- Virt. 6 a1 -0.99528 X
+ Occ. 4 a1 --- Virt. 9 a1 0.05540 X
+ ----------------------------------------------------------------------------
+ Root 3 triplet a2 0.348121082 a.u. 9.4729 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 7 b1 0.99830 X
- -------------------------------------------------------
- Root 4 triplet b1 0.415497569 a.u. ( 11.3062689 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X
+ ----------------------------------------------------------------------------
+ Root 4 triplet b1 0.415497569 a.u. 11.3063 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 6 a1 -0.26602 X
- Occ. 4 a1 --- Virt. 7 b1 0.96114 X
- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X
- -------------------------------------------------------
- Root 5 triplet b1 0.480288080 a.u. ( 13.0693092 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 6 a1 -0.26602 X
+ Occ. 4 a1 --- Virt. 7 b1 -0.96114 X
+ Occ. 4 a1 --- Virt. 8 b1 -0.06943 X
+ ----------------------------------------------------------------------------
+ Root 5 triplet b1 0.480288080 a.u. 13.0693 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 3 b1 --- Virt. 6 a1 0.96099 X
- Occ. 3 b1 --- Virt. 9 a1 -0.05448 X
- Occ. 4 a1 --- Virt. 7 b1 0.26744 X
- -------------------------------------------------------
- Root 6 triplet a1 0.542223015 a.u. ( 14.7546452 eV)
- -------------------------------------------------------
+ Occ. 3 b1 --- Virt. 6 a1 -0.96099 X
+ Occ. 3 b1 --- Virt. 9 a1 0.05448 X
+ Occ. 4 a1 --- Virt. 7 b1 0.26744 X
+ ----------------------------------------------------------------------------
+ Root 6 triplet a1 0.542223015 a.u. 14.7546 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 0.06283 X
- Occ. 3 b1 --- Virt. 7 b1 0.99025 X
- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X
- Occ. 3 b1 --- Virt. 12 b1 0.05866 X
- Occ. 4 a1 --- Virt. 6 a1 0.08307 X
- -------------------------------------------------------
- Root 7 triplet a1 0.942023328 a.u. ( 25.6337699 eV)
- -------------------------------------------------------
+ Occ. 2 a1 --- Virt. 6 a1 0.06283 X
+ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X
+ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X
+ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X
+ Occ. 4 a1 --- Virt. 6 a1 0.08307 X
+ ----------------------------------------------------------------------------
+ Root 7 triplet a1 0.942023328 a.u. 25.6338 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 2 a1 --- Virt. 6 a1 -0.84757 X
- Occ. 2 a1 --- Virt. 9 a1 0.06565 X
- Occ. 3 b1 --- Virt. 7 b1 0.08711 X
- Occ. 3 b1 --- Virt. 8 b1 0.07050 X
- Occ. 3 b1 --- Virt. 12 b1 -0.05956 X
- Occ. 4 a1 --- Virt. 9 a1 -0.26129 X
- Occ. 4 a1 --- Virt. 11 a1 0.09677 X
- Occ. 5 b2 --- Virt. 10 b2 0.42574 X
- -------------------------------------------------------
- Root 8 triplet a2 0.949236738 a.u. ( 25.8300569 eV)
- -------------------------------------------------------
+ Occ. 2 a1 --- Virt. 6 a1 0.84757 X
+ Occ. 2 a1 --- Virt. 9 a1 -0.06565 X
+ Occ. 3 b1 --- Virt. 7 b1 0.08711 X
+ Occ. 3 b1 --- Virt. 8 b1 -0.07050 X
+ Occ. 3 b1 --- Virt. 12 b1 -0.05956 X
+ Occ. 4 a1 --- Virt. 9 a1 0.26129 X
+ Occ. 4 a1 --- Virt. 11 a1 -0.09677 X
+ Occ. 5 b2 --- Virt. 10 b2 0.42574 X
+ ----------------------------------------------------------------------------
+ Root 8 triplet a2 0.949236738 a.u. 25.8301 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X
- -------------------------------------------------------
- Root 9 triplet b2 0.970542369 a.u. ( 26.4098128 eV)
- -------------------------------------------------------
+ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X
+ ----------------------------------------------------------------------------
+ Root 9 triplet b2 0.970542369 a.u. 26.4098 eV
+ ----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
- Occ. 4 a1 --- Virt. 10 b2 -0.12892 X
- Occ. 5 b2 --- Virt. 9 a1 0.97615 X
- Occ. 5 b2 --- Virt. 11 a1 -0.16889 X
+ Occ. 4 a1 --- Virt. 10 b2 0.12892 X
+ Occ. 5 b2 --- Virt. 9 a1 0.97615 X
+ Occ. 5 b2 --- Virt. 11 a1 -0.16889 X
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926971
- Excitation energy = 0.265905117594
- Excited state energy = -76.153832809377
+ Ground state energy = -76.419737926855
+ Excitation energy = 0.265905117629
+ Excited state energy = -76.153832809226
- Task times cpu: 46.4s wall: 46.5s
+ Task times cpu: 32.2s wall: 32.5s
+
+
+ NWChem Input Module
+ -------------------
+
+
Summary of allocated global arrays
-----------------------------------
No active global arrays
@@ -2926,11 +2895,12 @@
------------------------------
create destroy get put acc scatter gather read&inc
-calls: 1.03e+05 1.03e+05 1.53e+06 4.68e+05 9.08e+05 2194 0 0
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00
-bytes total: 7.61e+08 2.39e+08 5.29e+08 1.10e+07 0.00e+00 0.00e+00
+calls: 5331 5331 1.74e+06 1.03e+06 9.07e+05 2194 0 3263
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 9.17e+08 2.28e+08 5.28e+08 5.00e+03 0.00e+00 2.61e+04
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 914400 bytes
+Max memory consumed for GA by this process: 14594400 bytes
+
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@@ -2939,20 +2909,13 @@
heap stack
---- -----
current number of blocks 0 0
- maximum number of blocks 24 48
+ maximum number of blocks 24 51
current total bytes 0 0
- maximum total bytes 3322960 22510568
- maximum total K-bytes 3323 22511
+ maximum total bytes 3323664 22510872
+ maximum total K-bytes 3324 22511
maximum total M-bytes 4 23
- NWChem Input Module
- -------------------
-
-
-
-
-
CITATION
--------
Please cite the following reference when publishing
@@ -2966,20 +2929,25 @@
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
- AUTHORS & CONTRIBUTORS
- ----------------------
- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
- Total times cpu: 145.8s wall: 146.3s
+ Total times cpu: 98.9s wall: 99.5s
Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw
===================================================================
--- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27754)
+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27755)
@@ -33,7 +33,7 @@
cis
nroots 10
#print convergence
-maxvecs 20
+#maxvecs 20
end
task tddft energy
@@ -43,7 +43,7 @@
algorithm 3
nroots 10
#print convergence
-maxvecs 20
+#maxvecs 20
end
task tddft energy
@@ -51,7 +51,7 @@
tddft
nroots 9
#print convergence
-maxvecs 36
+#maxvecs 36
end
task tddft energy
@@ -60,7 +60,7 @@
algorithm 3
nroots 9
#print convergence
-maxvecs 36
+#maxvecs 36
end
task tddft energy
Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out
===================================================================
--- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27754)
+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27755)
@@ -76,7 +76,7 @@
- Northwest Computational Chemistry Package (NWChem) 6.0
+ Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
@@ -84,7 +84,7 @@
Pacific Northwest National Laboratory
Richland, WA 99352
- Copyright (c) 1994-2010
+ Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
@@ -109,29 +109,31 @@
Job information
---------------
- hostname = arcen
- program = ../../../bin/LINUX64/nwchem
- date = Thu Jan 27 22:06:54 2011
+ hostname = moser
+ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem
+ date = Tue Oct 20 13:03:23 2015
- compiled = Thu_Jan_27_18:50:29_2011
- source = /home/d3y133/nwchem-dev/nwchem-r19858M
- nwchem branch = Development
- input = tddft_h2o_uhf_mxvc20.nw
- prefix = tddft_h2o_dat.
- data base = ./tddft_h2o_dat.db
- status = startup
- nproc = 1
- time left = -1s
+ compiled = Tue_Oct_20_12:33:43_2015
+ source = /home/edo/nwchem-6.6
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = tddft_h2o_uhf_mxvc20.nw
+ prefix = tddft_h2o_dat.
+ data base = ./tddft_h2o_dat.db
+ status = startup
+ nproc = 3
+ time left = -1s
Memory information
------------------
- heap = 16384001 doubles = 125.0 Mbytes
- stack = 16384001 doubles = 125.0 Mbytes
- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
- total = 65536002 doubles = 500.0 Mbytes
+ heap = 13107196 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
@@ -247,9 +249,6 @@
- library name resolved from: .nwchemrc
- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/>
-
Basis "ao basis" -> "" (cartesian)
-----
O (Oxygen)
@@ -307,6 +306,24 @@
TDDFT H2O B3LYP/6-31G** QA TEST
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ O 6-31G** 6 15 3s2p1d
+ H 6-31G** 3 5 2s1p
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 12
+ a2 2
+ b1 7
+ b2 4
+
Caching 1-el integrals
General Information
@@ -423,58 +440,72 @@
Integral file = ./tddft_h2o_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 58808
+ Max. records in memory = 2 Max. records in file = 5898
No. of bits per label = 8 No. of bits per value = 64
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
Grid_pts file = ./tddft_h2o_dat.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 23 Max. recs in file = 313621
+ Max. records in memory = 9 Max. recs in file = 31461
Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 15.97 15968603
- Stack Space remaining (MW): 16.38 16383670
+ Heap Space remaining (MW): 12.86 12863756
+ Stack Space remaining (MW): 13.11 13106852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.3831022177 -8.55D+01 1.50D-02 9.41D-02 0.5
+ d= 0,ls=0.0,diis 1 -76.3831021016 -8.55D+01 1.50D-02 9.41D-02 0.3
1.50D-02 9.41D-02
- d= 0,ls=0.0,diis 2 -76.3778073818 5.29D-03 7.49D-03 1.18D-01 0.9
+ d= 0,ls=0.0,diis 2 -76.3778069945 5.30D-03 7.49D-03 1.18D-01 0.4
7.49D-03 1.18D-01
- d= 0,ls=0.0,diis 3 -76.4187589929 -4.10D-02 9.56D-04 2.80D-03 1.2
+ d= 0,ls=0.0,diis 3 -76.4187589585 -4.10D-02 9.56D-04 2.80D-03 0.5
9.56D-04 2.80D-03
- d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 1.6
+ d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 0.6
8.93D-05 2.19D-05
- d= 0,ls=0.0,diis 5 -76.4197379181 -8.51D-06 4.06D-06 1.92D-08 1.9
- 4.06D-06 1.92D-08
- d= 0,ls=0.0,diis 6 -76.4197379267 -8.58D-09 6.85D-07 3.05D-10 2.3
+ d= 0,ls=0.0,diis 5 -76.4197379183 -8.51D-06 4.06D-06 1.93D-08 0.7
+ 4.06D-06 1.93D-08
+ d= 0,ls=0.0,diis 6 -76.4197379269 -8.59D-09 6.85D-07 3.05D-10 0.8
6.85D-07 3.05D-10
- Total DFT energy = -76.419737926688
- One electron energy = -123.023412212932
- Coulomb energy = 46.835755827544
- Exchange-Corr. energy = -9.351522923852
+ Total DFT energy = -76.419737926905
+ One electron energy = -123.023412158315
+ Coulomb energy = 46.835755765310
+ Exchange-Corr. energy = -9.351522916451
Nuclear repulsion energy = 9.119441382552
- Numeric. integr. density = 10.000001105931
+ Numeric. integr. density = 10.000001106414
- Total iterative time = 2.2s
+ Total iterative time = 0.7s
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.2D-13, -1.6D-15, 1.2D-01, r^2= 1.5D-02
+ MO Center= -3.5D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 1 -0.992881 1 O s
+ 1 0.992881 1 O s
Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1
- MO Center= -3.3D-18, 3.9D-29, -8.7D-02, r^2= 5.0D-01
+ MO Center= 2.4D-10, 2.0D-11, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.467607 1 O s 6 0.422149 1 O s
@@ -482,43 +513,43 @@
21 0.151985 3 H s
Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1
- MO Center= 2.7D-11, -3.2D-13, -1.1D-01, r^2= 7.9D-01
+ MO Center= -2.3D-10, -3.4D-21, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 3 -0.513997 1 O px 7 -0.247229 1 O px
- 16 -0.244124 2 H s 21 0.244124 3 H s
- 17 -0.157240 2 H s 22 0.157240 3 H s
+ 3 0.513997 1 O px 7 0.247229 1 O px
+ 16 0.244124 2 H s 21 -0.244124 3 H s
+ 17 0.157240 2 H s 22 -0.157240 3 H s
Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1
- MO Center= -1.0D-12, -1.3D-12, 1.9D-01, r^2= 7.0D-01
+ MO Center= 7.3D-11, 2.1D-11, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 -0.552652 1 O pz 6 -0.416361 1 O s
- 9 -0.364042 1 O pz 2 -0.174171 1 O s
+ 5 0.552652 1 O pz 6 0.416361 1 O s
+ 9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2
- MO Center= -6.3D-13, 1.0D-12, 9.4D-02, r^2= 5.9D-01
+ MO Center= -2.0D-13, -4.2D-11, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1
- MO Center= 3.2D-12, 3.0D-13, -6.2D-01, r^2= 2.4D+00
+ MO Center= 9.0D-10, 5.0D-13, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.261194 1 O s 17 0.969306 2 H s
- 22 0.969306 3 H s 9 0.469997 1 O pz
- 5 0.275960 1 O pz
+ 6 1.261194 1 O s 17 -0.969306 2 H s
+ 22 -0.969306 3 H s 9 -0.469997 1 O pz
+ 5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1
- MO Center= -4.7D-11, 3.4D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= -9.4D-10, 4.3D-13, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 1.286510 3 H s 17 -1.286510 2 H s
- 7 0.758485 1 O px 3 0.410623 1 O px
+ 17 1.286510 2 H s 22 -1.286510 3 H s
+ 7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 3.7D-10, 1.2D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= 8.1D-10, 1.7D-12, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.795376 2 H s 22 0.795376 3 H s
@@ -527,108 +558,108 @@
7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1
- MO Center= -3.3D-10, -1.3D-12, -1.7D-01, r^2= 1.5D+00
+ MO Center= -7.8D-10, 4.2D-12, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 0.647808 1 O pz 22 -0.601436 3 H s
- 17 -0.601436 2 H s 21 0.566893 3 H s
- 16 0.566893 2 H s 9 -0.558050 1 O pz
+ 5 0.647808 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566893 2 H s
+ 21 0.566893 3 H s 9 -0.558050 1 O pz
10 0.262150 1 O dxx 6 0.238810 1 O s
- 23 -0.164396 3 H px 18 0.164396 2 H px
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2
- MO Center= -2.9D-13, -3.0D-11, 1.1D-01, r^2= 1.1D+00
+ MO Center= 3.1D-12, 3.5D-11, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1
- MO Center= -1.2D-11, 3.1D-11, 2.6D-01, r^2= 1.5D+00
+ MO Center= 6.6D-12, -2.4D-11, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.350168 1 O s 2 -0.816729 1 O s
9 0.807031 1 O pz 5 -0.529853 1 O pz
- 21 0.502430 3 H s 16 0.502430 2 H s
- 22 -0.381526 3 H s 17 -0.381526 2 H s
+ 16 0.502430 2 H s 21 0.502430 3 H s
+ 17 -0.381526 2 H s 22 -0.381526 3 H s
13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -1.5D-11, 5.7D-14, 1.2D-01, r^2= 1.6D+00
+ MO Center= 1.9D-10, 6.3D-12, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152362 2 H s
- 21 -0.152362 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s
+ 21 0.152362 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
- MO Center= 2.1D-11, 1.7D-12, -3.7D-01, r^2= 1.4D+00
+ MO Center= -1.6D-10, -1.3D-11, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.527322 1 O s 2 -1.425462 1 O s
9 -0.990461 1 O pz 17 -0.770199 2 H s
22 -0.770199 3 H s 10 -0.625764 1 O dxx
5 0.351436 1 O pz 15 -0.333460 1 O dzz
- 21 -0.326676 3 H s 16 -0.326676 2 H s
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
- MO Center= -5.8D-12, 4.0D-14, -1.3D-01, r^2= 7.7D-01
+ MO Center= 3.5D-11, -6.8D-12, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 11 -1.177966 1 O dxy 24 0.350698 3 H py
- 19 -0.350698 2 H py
+ 11 1.177966 1 O dxy 19 0.350698 2 H py
+ 24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -2.4D-14, 1.6D-13, 2.5D-02, r^2= 8.4D-01
+ MO Center= -3.8D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -0.901910 1 O s 15 0.788597 1 O dzz
- 9 0.519667 1 O pz 2 0.323895 1 O s
- 10 -0.255740 1 O dxx 25 -0.248205 3 H pz
- 20 -0.248205 2 H pz 13 -0.245550 1 O dyy
- 21 0.237555 3 H s 16 0.237555 2 H s
+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
+ 9 -0.519667 1 O pz 2 -0.323895 1 O s
+ 10 0.255740 1 O dxx 20 0.248205 2 H pz
+ 25 0.248205 3 H pz 13 0.245550 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.4D-13, -2.1D-15, 1.2D-01, r^2= 1.5D-02
+ MO Center= -3.8D-13, -1.1D-13, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 1 -0.992881 1 O s
+ 1 0.992881 1 O s
Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1
- MO Center= -5.5D-11, -1.6D-12, -8.7D-02, r^2= 5.0D-01
+ MO Center= 2.4D-10, 1.9D-11, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 2 -0.467607 1 O s 6 -0.422149 1 O s
- 1 0.210485 1 O s 21 -0.151985 3 H s
- 16 -0.151985 2 H s
+ 2 0.467607 1 O s 6 0.422149 1 O s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1
- MO Center= 8.3D-11, -2.6D-13, -1.1D-01, r^2= 7.9D-01
+ MO Center= -2.3D-10, -3.6D-21, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 3 -0.513997 1 O px 7 -0.247229 1 O px
- 16 -0.244124 2 H s 21 0.244124 3 H s
- 17 -0.157240 2 H s 22 0.157240 3 H s
+ 3 0.513997 1 O px 7 0.247229 1 O px
+ 16 0.244124 2 H s 21 -0.244124 3 H s
+ 17 0.157240 2 H s 22 -0.157240 3 H s
Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1
- MO Center= -1.1D-11, -1.1D-23, 1.9D-01, r^2= 7.0D-01
+ MO Center= 7.3D-11, 2.2D-11, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552652 1 O pz 6 0.416361 1 O s
9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2
- MO Center= -9.0D-13, 1.3D-12, 9.4D-02, r^2= 5.9D-01
+ MO Center= 2.6D-13, -4.1D-11, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1
- MO Center= -3.1D-12, -1.4D-13, -6.2D-01, r^2= 2.4D+00
+ MO Center= -8.4D-17, 4.5D-12, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.261194 1 O s 17 -0.969306 2 H s
@@ -636,82 +667,82 @@
5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1
- MO Center= -3.8D-11, 5.1D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= 4.2D-12, 4.7D-13, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 -1.286510 3 H s 17 1.286510 2 H s
+ 17 1.286510 2 H s 22 -1.286510 3 H s
7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 4.2D-10, 1.4D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= 5.9D-10, 1.8D-12, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 17 0.795376 2 H s 22 -0.795376 3 H s
- 16 -0.770846 2 H s 21 0.770846 3 H s
- 12 0.460025 1 O dxz 3 0.202259 1 O px
- 7 0.166493 1 O px
+ 17 -0.795376 2 H s 22 0.795376 3 H s
+ 16 0.770846 2 H s 21 -0.770846 3 H s
+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
+ 7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1
- MO Center= -3.8D-10, 2.1D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= -6.2D-10, 7.9D-12, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 0.647808 1 O pz 22 -0.601436 3 H s
- 17 -0.601436 2 H s 21 0.566893 3 H s
- 16 0.566893 2 H s 9 -0.558050 1 O pz
+ 5 0.647808 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566893 2 H s
+ 21 0.566893 3 H s 9 -0.558050 1 O pz
10 0.262150 1 O dxx 6 0.238810 1 O s
- 23 -0.164396 3 H px 18 0.164396 2 H px
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2
- MO Center= -1.2D-13, -2.9D-11, 1.1D-01, r^2= 1.1D+00
+ MO Center= 3.3D-12, 9.5D-12, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1
- MO Center= -1.8D-11, 2.8D-11, 2.6D-01, r^2= 1.5D+00
+ MO Center= 6.1D-12, -7.8D-12, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.350168 1 O s 2 -0.816729 1 O s
9 0.807031 1 O pz 5 -0.529853 1 O pz
- 21 0.502430 3 H s 16 0.502430 2 H s
- 22 -0.381526 3 H s 17 -0.381526 2 H s
+ 16 0.502430 2 H s 21 0.502430 3 H s
+ 17 -0.381526 2 H s 22 -0.381526 3 H s
13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -1.6D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00
+ MO Center= -3.0D-11, -4.0D-22, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 1.795569 1 O px 22 0.963662 3 H s
- 17 -0.963662 2 H s 3 -0.864461 1 O px
- 12 -0.157552 1 O dxz 21 0.152362 3 H s
- 16 -0.152362 2 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s
+ 21 0.152362 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
- MO Center= 2.5D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00
+ MO Center= 1.0D-12, -1.2D-11, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -3.527322 1 O s 2 1.425462 1 O s
- 9 0.990461 1 O pz 17 0.770199 2 H s
- 22 0.770199 3 H s 10 0.625764 1 O dxx
- 5 -0.351436 1 O pz 15 0.333460 1 O dzz
- 21 0.326676 3 H s 16 0.326676 2 H s
+ 6 3.527322 1 O s 2 -1.425462 1 O s
+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
- MO Center= -2.2D-12, -8.8D-14, -1.3D-01, r^2= 7.7D-01
+ MO Center= 1.8D-11, -1.1D-12, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 11 1.177966 1 O dxy 24 -0.350698 3 H py
- 19 0.350698 2 H py
+ 11 1.177966 1 O dxy 19 0.350698 2 H py
+ 24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -6.6D-12, -6.8D-17, 2.5D-02, r^2= 8.4D-01
+ MO Center= -1.2D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.901910 1 O s 15 -0.788597 1 O dzz
9 -0.519667 1 O pz 2 -0.323895 1 O s
- 10 0.255740 1 O dxx 25 0.248205 3 H pz
- 20 0.248205 2 H pz 13 0.245550 1 O dyy
- 21 -0.237555 3 H s 16 -0.237555 2 H s
+ 10 0.255740 1 O dxx 20 0.248205 2 H pz
+ 25 0.248205 3 H pz 13 0.245550 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
alpha - beta orbital overlaps
@@ -753,21 +784,21 @@
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000
2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -5.306780 -2.653390 -2.653390 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839
- Parallel integral file used 1 records with 0 large values
+ Parallel integral file used 3 records with 0 large values
NWChem TDDFT Module
-------------------
@@ -808,7 +839,7 @@
Alpha electrons : 5
Beta electrons : 5
No. of roots : 10
- Max subspacesize : 200
+ Max subspacesize : 6000
Max iterations : 100
Target root : 1
Target symmetry : none
@@ -818,27 +849,27 @@
Memory Information
------------------
- Available GA space size is 32766750 doubles
- Available MA space size is 32766274 doubles
+ Available GA space size is 78641950 doubles
+ Available MA space size is 26212596 doubles
Length of a trial vector is 100 100
Algorithm : Incore multiple tensor contraction
- Estimated peak GA usage is 325750 doubles
+ Estimated peak GA usage is 3805750 doubles
Estimated peak MA usage is 51000 doubles
- 10 smallest eigenvalue differences
+ 10 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 2 5 6 b2 0.06535 -0.29196 9.72
- 2 1 5 6 b2 0.06535 -0.29196 9.72
- 3 2 4 6 a1 0.06535 -0.37102 11.87
- 4 1 4 6 a1 0.06535 -0.37102 11.87
- 5 1 5 7 a2 0.15123 -0.29196 12.06
- 6 2 5 7 a2 0.15123 -0.29196 12.06
- 7 1 4 7 b1 0.15123 -0.37102 14.21
- 8 2 4 7 b1 0.15123 -0.37102 14.21
- 9 2 3 6 b1 0.06535 -0.51498 15.79
- 10 1 3 6 b1 0.06535 -0.51498 15.79
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 2 5 6 b2 -0.292 0.065 9.723
+ 3 1 4 6 a1 -0.371 0.065 11.874
+ 4 2 4 6 a1 -0.371 0.065 11.874
+ 5 1 5 7 a2 -0.292 0.151 12.060
+ 6 2 5 7 a2 -0.292 0.151 12.060
+ 7 2 4 7 b1 -0.371 0.151 14.211
+ 8 1 4 7 b1 -0.371 0.151 14.211
+ 9 1 3 6 b1 -0.515 0.065 15.792
+ 10 2 3 6 b1 -0.515 0.065 15.792
--------------------------------------------------------
Entering Davidson iterations
@@ -846,186 +877,146 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 10 0 0.15E+00 0.10+100 4.5
- 2 20 0 0.21E-01 0.18E-01 5.6
- 3 30 2 0.23E-02 0.43E-03 5.6
- 4 38 9 0.21E-03 0.24E-05 4.6
- 5 39 10 0.84E-04 0.31E-07 1.1
+ 1 10 0 0.15E+00 0.10+100 2.6
+ 2 20 0 0.21E-01 0.18E-01 3.0
+ 3 30 2 0.23E-02 0.43E-03 3.2
+ 4 38 9 0.21E-03 0.24E-05 2.6
+ 5 39 10 0.84E-04 0.31E-07 0.5
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
- <S2> = 0.0000
+ Ground state a1 -76.419737926905 a.u.
+ <S2> = -0.0000
- -------------------------------------------------------
- Root 1 b2 0.267147394 a.u. ( 7.2694536 eV)
+ ----------------------------------------------------------------------------
+ Root 1 b2 0.267147394 a.u. 7.2695 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601
- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601
- -------------------------------------------------------
- Root 2 b2 0.295377101 a.u. ( 8.0376233 eV)
+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601
+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601
+ ----------------------------------------------------------------------------
+ Root 2 b2 0.295377101 a.u. 8.0376 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.26343 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ -0.07628 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.95105 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 1.63779 YYZ 0.00000 YZZ 0.73752
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.01366
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.26343 Z 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
+ Transition Moments YY -0.00000 YZ 0.07628 ZZ -0.00000
+ Dipole Oscillator Strength 0.01366
- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676
- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676
- -------------------------------------------------------
- Root 3 a1 0.344563431 a.u. ( 9.3760520 eV)
+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676
+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676
+ ----------------------------------------------------------------------------
+ Root 3 a1 0.344563430 a.u. 9.3761 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387
- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387
- -------------------------------------------------------
- Root 4 a2 0.349308066 a.u. ( 9.5051602 eV)
+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387
+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387
+ ----------------------------------------------------------------------------
+ Root 4 a2 0.349308066 a.u. 9.5052 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567
- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567
- -------------------------------------------------------
- Root 5 a2 0.369342125 a.u. ( 10.0503149 eV)
+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567
+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567
+ ----------------------------------------------------------------------------
+ Root 5 a2 0.369342125 a.u. 10.0503 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000
Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660
- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660
- -------------------------------------------------------
- Root 6 a1 0.390030669 a.u. ( 10.6132790 eV)
+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660
+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660
+ ----------------------------------------------------------------------------
+ Root 6 a1 0.390030668 a.u. 10.6133 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z -0.63051
- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ -0.93745 YZZ 0.00000
- Transition Moments ZZZ -3.69655
- Dipole Oscillator Strength 0.10337
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z 0.63051
+ Transition Moments XX -0.66916 XY 0.00000 XZ 0.00000
+ Transition Moments YY -0.11255 YZ -0.00000 ZZ -0.47961
+ Dipole Oscillator Strength 0.10337
- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161
- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801
- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161
- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801
- -------------------------------------------------------
- Root 7 b1 0.418901621 a.u. ( 11.3988979 eV)
+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.10161
+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.69801
+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161
+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.69801
+ ----------------------------------------------------------------------------
+ Root 7 b1 0.418901621 a.u. 11.3989 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359
- Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039
- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359
- -------------------------------------------------------
- Root 8 b1 0.469576737 a.u. ( 12.7778386 eV)
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359
+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359
+ ----------------------------------------------------------------------------
+ Root 8 b1 0.469576737 a.u. 12.7778 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X -0.49420 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.07646
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.49420 Y 0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.57166
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.07646
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897
- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206
- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897
- -------------------------------------------------------
- Root 9 b1 0.482245463 a.u. ( 13.1225723 eV)
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897
+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897
+ ----------------------------------------------------------------------------
+ Root 9 b1 0.482245463 a.u. 13.1226 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215
- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374
- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215
- -------------------------------------------------------
- Root 10 b1 0.535612370 a.u. ( 14.5747604 eV)
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215
+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215
+ ----------------------------------------------------------------------------
+ Root 10 b1 0.535612370 a.u. 14.5748 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 1.12071 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 7.65907 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.44848
+ ----------------------------------------------------------------------------
+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.44848
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030
- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961
- Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030
+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926688
- Excitation energy = 0.267147394126
- Excited state energy = -76.152590532562
+ Ground state energy = -76.419737926905
+ Excitation energy = 0.267147393682
+ Excited state energy = -76.152590533223
- Task times cpu: 23.8s wall: 23.9s
+ Task times cpu: 12.8s wall: 12.9s
NWChem Input Module
@@ -1040,6 +1031,24 @@
TDDFT H2O B3LYP/6-31G** QA TEST
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ O 6-31G** 6 15 3s2p1d
+ H 6-31G** 3 5 2s1p
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 12
+ a2 2
+ b1 7
+ b2 4
+
Caching 1-el integrals
General Information
@@ -1138,102 +1147,116 @@
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 a2 15 a1
- Time after variat. SCF: 23.8
- Time prior to 1st pass: 23.8
+ Time after variat. SCF: 12.9
+ Time prior to 1st pass: 12.9
#quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tddft_h2o_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 58806
+ Max. records in memory = 2 Max. records in file = 5897
No. of bits per label = 8 No. of bits per value = 64
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
Grid_pts file = ./tddft_h2o_dat.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 23 Max. recs in file = 313621
+ Max. records in memory = 9 Max. recs in file = 31451
Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 15.97 15968603
- Stack Space remaining (MW): 16.38 16383670
+ Heap Space remaining (MW): 12.86 12863756
+ Stack Space remaining (MW): 13.11 13106852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.32D-08 1.92D-12 24.3
+ d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 5.32D-08 1.92D-12 13.0
5.32D-08 1.92D-12
- d= 0,ls=0.0,diis 2 -76.4197379268 3.13D-13 3.36D-08 2.85D-12 24.7
- 3.36D-08 2.85D-12
+ d= 0,ls=0.0,diis 2 -76.4197379270 2.56D-13 3.37D-08 2.85D-12 13.1
+ 3.37D-08 2.85D-12
- Total DFT energy = -76.419737926843
- One electron energy = -123.023468242271
- Coulomb energy = 46.835818734066
- Exchange-Corr. energy = -9.351529801189
+ Total DFT energy = -76.419737927049
+ One electron energy = -123.023468234481
+ Coulomb energy = 46.835818725282
+ Exchange-Corr. energy = -9.351529800402
Nuclear repulsion energy = 9.119441382552
- Numeric. integr. density = 10.000001105935
+ Numeric. integr. density = 10.000001106399
- Total iterative time = 0.8s
+ Total iterative time = 0.3s
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.2D-13, 9.5D-17, 1.2D-01, r^2= 1.5D-02
+ MO Center= 0.0D+00, -1.4D-31, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992881 1 O s
Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1
- MO Center= -5.2D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01
+ MO Center= 2.2D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 2 -0.467607 1 O s 6 -0.422148 1 O s
- 1 0.210485 1 O s 21 -0.151985 3 H s
- 16 -0.151985 2 H s
+ 2 0.467607 1 O s 6 0.422148 1 O s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
- MO Center= 7.8D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
+ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 3 -0.513996 1 O px 7 -0.247229 1 O px
- 16 -0.244124 2 H s 21 0.244124 3 H s
- 17 -0.157240 2 H s 22 0.157240 3 H s
+ 3 0.513996 1 O px 7 0.247229 1 O px
+ 16 0.244124 2 H s 21 -0.244124 3 H s
+ 17 0.157240 2 H s 22 -0.157240 3 H s
Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
- MO Center= -1.9D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01
+ MO Center= 1.3D-10, 2.3D-11, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552652 1 O pz 6 0.416361 1 O s
9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
- MO Center= -3.0D-13, 1.1D-12, 9.4D-02, r^2= 5.9D-01
+ MO Center= -2.5D-12, -4.4D-11, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1
- MO Center= -9.1D-12, 1.3D-13, -6.2D-01, r^2= 2.4D+00
+ MO Center= 6.7D-10, 4.0D-13, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 1.261195 1 O s 22 -0.969306 3 H s
- 17 -0.969306 2 H s 9 -0.469996 1 O pz
+ 6 1.261195 1 O s 17 -0.969306 2 H s
+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
- MO Center= -3.5D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= -6.6D-10, -8.8D-22, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 1.286510 3 H s 17 -1.286510 2 H s
- 7 0.758485 1 O px 3 0.410623 1 O px
+ 17 1.286510 2 H s 22 -1.286510 3 H s
+ 7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 3.7D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= 2.8D-11, -3.8D-22, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.795376 2 H s 22 0.795376 3 H s
@@ -1242,79 +1265,79 @@
7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
- MO Center= -3.3D-10, -3.7D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= 4.8D-12, -9.4D-13, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 0.647807 1 O pz 22 -0.601436 3 H s
- 17 -0.601436 2 H s 21 0.566894 3 H s
- 16 0.566894 2 H s 9 -0.558049 1 O pz
+ 5 0.647807 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566894 2 H s
+ 21 0.566894 3 H s 9 -0.558049 1 O pz
10 0.262150 1 O dxx 6 0.238812 1 O s
- 23 -0.164396 3 H px 18 0.164396 2 H px
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2
- MO Center= -4.3D-26, 7.3D-13, 1.1D-01, r^2= 1.1D+00
+ MO Center= -2.2D-25, 1.9D-12, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
- MO Center= -1.4D-11, 3.4D-14, 2.6D-01, r^2= 1.5D+00
+ MO Center= -5.4D-11, 5.7D-13, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.350166 1 O s 2 -0.816728 1 O s
9 0.807033 1 O pz 5 -0.529854 1 O pz
- 21 0.502429 3 H s 16 0.502429 2 H s
- 22 -0.381525 3 H s 17 -0.381525 2 H s
+ 16 0.502429 2 H s 21 0.502429 3 H s
+ 17 -0.381525 2 H s 22 -0.381525 3 H s
13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -1.3D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00
+ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152363 2 H s
- 21 -0.152363 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
+ 21 0.152363 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
- MO Center= 1.5D-11, 3.9D-14, -3.7D-01, r^2= 1.4D+00
+ MO Center= -1.2D-10, -2.3D-12, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.527323 1 O s 2 -1.425462 1 O s
9 -0.990461 1 O pz 17 -0.770199 2 H s
22 -0.770199 3 H s 10 -0.625764 1 O dxx
5 0.351436 1 O pz 15 -0.333460 1 O dzz
- 21 -0.326676 3 H s 16 -0.326676 2 H s
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
- MO Center= -5.6D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01
+ MO Center= 2.2D-12, -8.2D-12, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 11 1.177966 1 O dxy 24 -0.350698 3 H py
- 19 0.350698 2 H py
+ 11 1.177966 1 O dxy 19 0.350698 2 H py
+ 24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -7.2D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01
+ MO Center= -4.2D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -0.901910 1 O s 15 0.788597 1 O dzz
- 9 0.519667 1 O pz 2 0.323896 1 O s
- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
- 21 0.237555 3 H s 16 0.237555 2 H s
+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.2D-13, 1.7D-16, 1.2D-01, r^2= 1.5D-02
+ MO Center= -3.0D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 1 -0.992881 1 O s
+ 1 0.992881 1 O s
Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1
- MO Center= 7.8D-18, 1.4D-29, -8.7D-02, r^2= 5.0D-01
+ MO Center= 2.3D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.467607 1 O s 6 0.422148 1 O s
@@ -1322,111 +1345,111 @@
21 0.151985 3 H s
Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
- MO Center= 2.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
+ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 3 -0.513996 1 O px 7 -0.247229 1 O px
- 16 -0.244124 2 H s 21 0.244124 3 H s
- 17 -0.157240 2 H s 22 0.157240 3 H s
+ 3 0.513996 1 O px 7 0.247229 1 O px
+ 16 0.244124 2 H s 21 -0.244124 3 H s
+ 17 0.157240 2 H s 22 -0.157240 3 H s
Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
- MO Center= -3.9D-13, -1.0D-13, 1.9D-01, r^2= 7.0D-01
+ MO Center= 6.6D-11, -1.4D-21, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552652 1 O pz 6 0.416361 1 O s
9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
- MO Center= -1.8D-13, 4.9D-13, 9.4D-02, r^2= 5.9D-01
+ MO Center= -2.2D-12, -2.1D-11, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 4 -0.643967 1 O py 8 -0.494567 1 O py
+ 4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1
- MO Center= -1.8D-11, -1.5D-13, -6.2D-01, r^2= 2.4D+00
+ MO Center= 6.8D-10, 2.7D-13, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 1.261195 1 O s 22 -0.969306 3 H s
- 17 -0.969306 2 H s 9 -0.469996 1 O pz
+ 6 1.261195 1 O s 17 -0.969306 2 H s
+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
- MO Center= -4.5D-12, 7.5D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= -6.4D-10, -8.9D-22, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 1.286510 3 H s 17 -1.286510 2 H s
- 7 0.758485 1 O px 3 0.410623 1 O px
+ 17 1.286510 2 H s 22 -1.286510 3 H s
+ 7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 3.5D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= 2.7D-10, 1.9D-12, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 17 0.795376 2 H s 22 -0.795376 3 H s
- 16 -0.770846 2 H s 21 0.770846 3 H s
- 12 0.460025 1 O dxz 3 0.202259 1 O px
- 7 0.166493 1 O px
+ 17 -0.795376 2 H s 22 0.795376 3 H s
+ 16 0.770846 2 H s 21 -0.770846 3 H s
+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
+ 7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
- MO Center= -3.4D-10, -1.4D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= -2.5D-10, -9.2D-13, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 0.647807 1 O pz 22 -0.601436 3 H s
- 17 -0.601436 2 H s 21 0.566894 3 H s
- 16 0.566894 2 H s 9 -0.558049 1 O pz
+ 5 0.647807 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566894 2 H s
+ 21 0.566894 3 H s 9 -0.558049 1 O pz
10 0.262150 1 O dxx 6 0.238812 1 O s
- 23 -0.164396 3 H px 18 0.164396 2 H px
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2
- MO Center= -5.8D-13, 1.4D-11, 1.1D-01, r^2= 1.1D+00
+ MO Center= -2.1D-24, 1.7D-12, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
- MO Center= -1.2D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00
+ MO Center= -2.5D-11, 5.9D-13, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.350166 1 O s 2 -0.816728 1 O s
9 0.807033 1 O pz 5 -0.529854 1 O pz
- 21 0.502429 3 H s 16 0.502429 2 H s
- 22 -0.381525 3 H s 17 -0.381525 2 H s
+ 16 0.502429 2 H s 21 0.502429 3 H s
+ 17 -0.381525 2 H s 22 -0.381525 3 H s
13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -1.5D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00
+ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152363 2 H s
- 21 -0.152363 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
+ 21 0.152363 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
- MO Center= 1.5D-11, 1.4D-13, -3.7D-01, r^2= 1.4D+00
+ MO Center= -1.2D-10, -3.6D-12, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.527323 1 O s 2 -1.425462 1 O s
9 -0.990461 1 O pz 17 -0.770199 2 H s
22 -0.770199 3 H s 10 -0.625764 1 O dxx
5 0.351436 1 O pz 15 -0.333460 1 O dzz
- 21 -0.326676 3 H s 16 -0.326676 2 H s
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
- MO Center= -5.0D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01
+ MO Center= -5.3D-12, -9.4D-12, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 11 -1.177966 1 O dxy 24 0.350698 3 H py
- 19 -0.350698 2 H py
+ 11 1.177966 1 O dxy 19 0.350698 2 H py
+ 24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -7.0D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01
+ MO Center= -4.8D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -0.901910 1 O s 15 0.788597 1 O dzz
- 9 0.519667 1 O pz 2 0.323896 1 O s
- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
- 21 0.237555 3 H s 16 0.237555 2 H s
+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
alpha - beta orbital overlaps
@@ -1468,21 +1491,21 @@
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000
2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
- Parallel integral file used 1 records with 0 large values
+ Parallel integral file used 3 records with 0 large values
NWChem TDDFT Module
-------------------
@@ -1523,7 +1546,7 @@
Alpha electrons : 5
Beta electrons : 5
No. of roots : 10
- Max subspacesize : 200
+ Max subspacesize : 6000
Max iterations : 100
Target root : 1
Target symmetry : none
@@ -1533,27 +1556,27 @@
Memory Information
------------------
- Available GA space size is 32766750 doubles
- Available MA space size is 32766274 doubles
+ Available GA space size is 78641950 doubles
+ Available MA space size is 26212596 doubles
Length of a trial vector is 100 100
Estimated peak GA usage is 206150 doubles
Estimated peak MA usage is 1301000 doubles
- Estimated peak DRA usage is 120000 doubles
+ Estimated peak DRA usage is 3600000 doubles
- 10 smallest eigenvalue differences
+ 10 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 2 5 6 b2 0.06535 -0.29196 9.72
- 3 1 4 6 a1 0.06535 -0.37102 11.87
- 4 2 4 6 a1 0.06535 -0.37102 11.87
- 5 1 5 7 a2 0.15123 -0.29196 12.06
- 6 2 5 7 a2 0.15123 -0.29196 12.06
- 7 1 4 7 b1 0.15123 -0.37102 14.21
- 8 2 4 7 b1 0.15123 -0.37102 14.21
- 9 1 3 6 b1 0.06535 -0.51498 15.79
- 10 2 3 6 b1 0.06535 -0.51498 15.79
+ 1 2 5 6 b2 -0.292 0.065 9.723
+ 2 1 5 6 b2 -0.292 0.065 9.723
+ 3 2 4 6 a1 -0.371 0.065 11.874
+ 4 1 4 6 a1 -0.371 0.065 11.874
+ 5 2 5 7 a2 -0.292 0.151 12.060
+ 6 1 5 7 a2 -0.292 0.151 12.060
+ 7 1 4 7 b1 -0.371 0.151 14.211
+ 8 2 4 7 b1 -0.371 0.151 14.211
+ 9 1 3 6 b1 -0.515 0.065 15.792
+ 10 2 3 6 b1 -0.515 0.065 15.792
--------------------------------------------------------
Entering Davidson iterations
@@ -1561,186 +1584,146 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 10 0 0.15E+00 0.10+100 4.2
- 2 20 0 0.21E-01 0.18E-01 5.2
- 3 30 2 0.23E-02 0.43E-03 5.2
- 4 38 9 0.21E-03 0.24E-05 4.3
- 5 39 10 0.84E-04 0.31E-07 1.1
+ 1 10 0 0.15E+00 0.10+100 3.0
+ 2 20 0 0.21E-01 0.18E-01 4.1
+ 3 30 2 0.23E-02 0.43E-03 3.9
+ 4 38 9 0.21E-03 0.24E-05 3.4
+ 5 39 10 0.84E-04 0.31E-07 0.7
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
- <S2> = 0.0000
+ Ground state a1 -76.419737927049 a.u.
+ <S2> = -0.0000
- -------------------------------------------------------
- Root 1 b2 0.267147051 a.u. ( 7.2694442 eV)
+ ----------------------------------------------------------------------------
+ Root 1 b2 0.267147051 a.u. 7.2694 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601
- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601
- -------------------------------------------------------
- Root 2 b2 0.295376757 a.u. ( 8.0376139 eV)
+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601
+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601
+ ----------------------------------------------------------------------------
+ Root 2 b2 0.295376757 a.u. 8.0376 eV
<S2> = 0.0000
- -------------------------------------------------------
+ ----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.26343 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ 0.07628 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY -0.95105 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY -1.63779 YYZ 0.00000 YZZ -0.73752
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.01366
+ Dipole Oscillator Strength 0.01366
- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676
- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676
- -------------------------------------------------------
- Root 3 a1 0.344563215 a.u. ( 9.3760461 eV)
+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676
+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676
+ ----------------------------------------------------------------------------
+ Root 3 a1 0.344563215 a.u. 9.3760 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387
- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387
- -------------------------------------------------------
- Root 4 a2 0.349307774 a.u. ( 9.5051522 eV)
+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70387
+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70387
+ ----------------------------------------------------------------------------
+ Root 4 a2 0.349307774 a.u. 9.5052 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567
- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567
- -------------------------------------------------------
- Root 5 a2 0.369341849 a.u. ( 10.0503073 eV)
+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567
+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567
+ ----------------------------------------------------------------------------
+ Root 5 a2 0.369341849 a.u. 10.0503 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.24182 XZ -0.00000
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660
- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660
- -------------------------------------------------------
- Root 6 a1 0.390030374 a.u. ( 10.6132710 eV)
+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660
+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660
+ ----------------------------------------------------------------------------
+ Root 6 a1 0.390030375 a.u. 10.6133 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z -0.63051
- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ -0.93744 YZZ 0.00000
- Transition Moments ZZZ -3.69654
- Dipole Oscillator Strength 0.10337
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z -0.63051
+ Transition Moments XX 0.66916 XY -0.00000 XZ -0.00000
+ Transition Moments YY 0.11255 YZ -0.00000 ZZ 0.47961
+ Dipole Oscillator Strength 0.10337
- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161
- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801
- Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161
- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801
- -------------------------------------------------------
- Root 7 b1 0.418901449 a.u. ( 11.3988933 eV)
+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161
+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801
+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161
+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801
+ ----------------------------------------------------------------------------
+ Root 7 b1 0.418901449 a.u. 11.3989 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359
- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.17039
- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359
- -------------------------------------------------------
- Root 8 b1 0.469576539 a.u. ( 12.7778332 eV)
- <S2> = 0.0000
- -------------------------------------------------------
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359
+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359
+ ----------------------------------------------------------------------------
+ Root 8 b1 0.469576539 a.u. 12.7778 eV
+ <S2> = -0.0000
+ ----------------------------------------------------------------------------
Transition Moments X 0.49420 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.07646
+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.57166
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.07646
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897
- Occ. 3 beta b1 --- Virt. 6 beta a1 0.15206
- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897
- -------------------------------------------------------
- Root 9 b1 0.482245156 a.u. ( 13.1225640 eV)
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897
+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897
+ ----------------------------------------------------------------------------
+ Root 9 b1 0.482245156 a.u. 13.1226 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215
- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374
- Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215
- -------------------------------------------------------
- Root 10 b1 0.535612104 a.u. ( 14.5747531 eV)
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215
+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68374
+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215
+ ----------------------------------------------------------------------------
+ Root 10 b1 0.535612104 a.u. 14.5748 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 1.12071 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70321
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.44848
+ ----------------------------------------------------------------------------
+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.44848
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68961
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.15030
- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961
- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.15030
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030
+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926843
- Excitation energy = 0.267147050906
- Excited state energy = -76.152590875936
+ Ground state energy = -76.419737927049
+ Excitation energy = 0.267147050945
+ Excited state energy = -76.152590876104
- Task times cpu: 21.0s wall: 21.1s
+ Task times cpu: 15.4s wall: 15.5s
NWChem Input Module
@@ -1755,6 +1738,24 @@
TDDFT H2O B3LYP/6-31G** QA TEST
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ O 6-31G** 6 15 3s2p1d
+ H 6-31G** 3 5 2s1p
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 12
+ a2 2
+ b1 7
+ b2 4
+
Caching 1-el integrals
General Information
@@ -1853,102 +1854,116 @@
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 a2 15 a1
- Time after variat. SCF: 44.8
- Time prior to 1st pass: 44.8
+ Time after variat. SCF: 28.3
+ Time prior to 1st pass: 28.3
#quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tddft_h2o_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 58806
+ Max. records in memory = 2 Max. records in file = 5897
No. of bits per label = 8 No. of bits per value = 64
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
Grid_pts file = ./tddft_h2o_dat.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 23 Max. recs in file = 313621
+ Max. records in memory = 9 Max. recs in file = 31451
Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 15.97 15968603
- Stack Space remaining (MW): 16.38 16383670
+ Heap Space remaining (MW): 12.86 12863756
+ Stack Space remaining (MW): 13.11 13106852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.80D-09 2.32D-14 45.2
- 5.80D-09 2.32D-14
- d= 0,ls=0.0,diis 2 -76.4197379268 -9.95D-14 3.78D-09 3.94D-14 45.5
- 3.78D-09 3.94D-14
+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 5.80D-09 2.31D-14 28.5
+ 5.80D-09 2.31D-14
+ d= 0,ls=0.0,diis 2 -76.4197379267 -9.95D-14 3.77D-09 3.93D-14 28.6
+ 3.77D-09 3.93D-14
- Total DFT energy = -76.419737926843
- One electron energy = -123.023474438658
- Coulomb energy = 46.835825769424
- Exchange-Corr. energy = -9.351530640160
+ Total DFT energy = -76.419737926671
+ One electron energy = -123.023474439557
+ Coulomb energy = 46.835825770572
+ Exchange-Corr. energy = -9.351530640237
Nuclear repulsion energy = 9.119441382552
- Numeric. integr. density = 10.000001105935
+ Numeric. integr. density = 10.000001105854
- Total iterative time = 0.8s
+ Total iterative time = 0.3s
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02
+ MO Center= -1.0D-13, -3.2D-15, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992881 1 O s
Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1
- MO Center= -5.6D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01
+ MO Center= -1.2D-11, -3.9D-13, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 2 -0.467607 1 O s 6 -0.422148 1 O s
- 1 0.210485 1 O s 21 -0.151985 3 H s
- 16 -0.151985 2 H s
+ 2 0.467607 1 O s 6 0.422148 1 O s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01
+ MO Center= 1.2D-11, -3.2D-24, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 3 -0.513996 1 O px 7 -0.247229 1 O px
- 16 -0.244124 2 H s 21 0.244124 3 H s
- 17 -0.157241 2 H s 22 0.157241 3 H s
+ 3 0.513996 1 O px 7 0.247229 1 O px
+ 16 0.244124 2 H s 21 -0.244124 3 H s
+ 17 0.157241 2 H s 22 -0.157241 3 H s
Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
- MO Center= 8.1D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01
+ MO Center= 5.2D-12, -1.5D-12, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552652 1 O pz 6 0.416361 1 O s
9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
- MO Center= -7.4D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
+ MO Center= 8.7D-19, 1.8D-12, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
- MO Center= -1.5D-11, 4.4D-14, -6.2D-01, r^2= 2.4D+00
+ MO Center= 1.6D-16, 2.6D-29, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.261195 1 O s 22 0.969306 3 H s
- 17 0.969306 2 H s 9 0.469996 1 O pz
- 5 0.275960 1 O pz
+ 6 1.261195 1 O s 17 -0.969306 2 H s
+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
+ 5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
- MO Center= -1.2D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= -1.8D-12, 8.6D-27, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 1.286510 3 H s 17 -1.286510 2 H s
- 7 0.758485 1 O px 3 0.410623 1 O px
+ 17 1.286510 2 H s 22 -1.286510 3 H s
+ 7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 3.5D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= 4.0D-10, -1.3D-13, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.795376 2 H s 22 0.795376 3 H s
@@ -1957,87 +1972,87 @@
7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
- MO Center= -3.1D-10, -3.5D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= -3.7D-10, -9.7D-13, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 -0.647807 1 O pz 22 0.601436 3 H s
- 17 0.601436 2 H s 21 -0.566894 3 H s
- 16 -0.566894 2 H s 9 0.558049 1 O pz
- 10 -0.262150 1 O dxx 6 -0.238812 1 O s
- 23 0.164396 3 H px 18 -0.164396 2 H px
+ 5 0.647807 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566894 2 H s
+ 21 0.566894 3 H s 9 -0.558049 1 O pz
+ 10 0.262150 1 O dxx 6 0.238812 1 O s
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
- MO Center= -7.3D-13, 9.1D-12, 1.1D-01, r^2= 1.1D+00
+ MO Center= 1.4D-12, -5.9D-11, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
- MO Center= -1.8D-11, -8.9D-12, 2.6D-01, r^2= 1.5D+00
+ MO Center= -9.1D-11, 5.9D-11, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.350166 1 O s 2 -0.816728 1 O s
9 0.807033 1 O pz 5 -0.529854 1 O pz
- 21 0.502429 3 H s 16 0.502429 2 H s
- 22 -0.381525 3 H s 17 -0.381525 2 H s
+ 16 0.502429 2 H s 21 0.502429 3 H s
+ 17 -0.381525 2 H s 22 -0.381525 3 H s
13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= 6.0D-13, 6.3D-24, 1.2D-01, r^2= 1.6D+00
+ MO Center= 5.8D-11, -8.7D-14, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152363 2 H s
- 21 -0.152363 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
+ 21 0.152363 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
- MO Center= 9.4D-12, 4.4D-13, -3.7D-01, r^2= 1.4D+00
+ MO Center= 3.1D-12, 8.7D-13, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.527323 1 O s 2 -1.425462 1 O s
9 -0.990461 1 O pz 17 -0.770199 2 H s
22 -0.770199 3 H s 10 -0.625764 1 O dxx
5 0.351436 1 O pz 15 -0.333460 1 O dzz
- 21 -0.326676 3 H s 16 -0.326676 2 H s
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
- MO Center= -9.4D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01
+ MO Center= 2.4D-11, 1.3D-13, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 11 -1.177966 1 O dxy 24 0.350698 3 H py
- 19 -0.350698 2 H py
+ 11 1.177966 1 O dxy 19 0.350698 2 H py
+ 24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -9.8D-12, -7.8D-14, 2.5D-02, r^2= 8.4D-01
+ MO Center= -3.4D-12, 2.6D-14, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -0.901910 1 O s 15 0.788597 1 O dzz
- 9 0.519667 1 O pz 2 0.323896 1 O s
- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
- 21 0.237555 3 H s 16 0.237555 2 H s
+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.2D-13, 1.3D-16, 1.2D-01, r^2= 1.5D-02
+ MO Center= -8.4D-14, -9.5D-16, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992881 1 O s
Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1
- MO Center= -5.6D-11, -8.7D-13, -8.7D-02, r^2= 5.0D-01
+ MO Center= -1.6D-11, -4.8D-13, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.467607 1 O s 6 0.422148 1 O s
- 1 -0.210485 1 O s 21 0.151985 3 H s
- 16 0.151985 2 H s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01
+ MO Center= 2.9D-11, -5.7D-14, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.513996 1 O px 7 0.247229 1 O px
@@ -2045,20 +2060,20 @@
17 0.157241 2 H s 22 -0.157241 3 H s
Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
- MO Center= 5.9D-18, -2.0D-29, 1.9D-01, r^2= 7.0D-01
+ MO Center= -1.3D-11, -1.0D-12, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 -0.552652 1 O pz 6 -0.416361 1 O s
- 9 -0.364042 1 O pz 2 -0.174171 1 O s
+ 5 0.552652 1 O pz 6 0.416361 1 O s
+ 9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
- MO Center= -6.5D-13, 7.8D-13, 9.4D-02, r^2= 5.9D-01
+ MO Center= -8.0D-13, 8.2D-13, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
- MO Center= -5.7D-17, -1.7D-13, -6.2D-01, r^2= 2.4D+00
+ MO Center= -1.8D-12, 4.1D-13, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.261195 1 O s 17 -0.969306 2 H s
@@ -2066,82 +2081,82 @@
5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
- MO Center= -5.7D-13, 6.8D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= 5.5D-12, -5.9D-14, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 -1.286510 3 H s 17 1.286510 2 H s
+ 17 1.286510 2 H s 22 -1.286510 3 H s
7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 3.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= -1.1D-12, -1.5D-24, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 17 0.795376 2 H s 22 -0.795376 3 H s
- 16 -0.770846 2 H s 21 0.770846 3 H s
- 12 0.460025 1 O dxz 3 0.202259 1 O px
- 7 0.166493 1 O px
+ 17 -0.795376 2 H s 22 0.795376 3 H s
+ 16 0.770846 2 H s 21 -0.770846 3 H s
+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
+ 7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
- MO Center= -2.8D-10, -2.9D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= 1.8D-11, -2.4D-13, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 0.647807 1 O pz 22 -0.601436 3 H s
- 17 -0.601436 2 H s 21 0.566894 3 H s
- 16 0.566894 2 H s 9 -0.558049 1 O pz
+ 5 0.647807 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566894 2 H s
+ 21 0.566894 3 H s 9 -0.558049 1 O pz
10 0.262150 1 O dxx 6 0.238812 1 O s
- 23 -0.164396 3 H px 18 0.164396 2 H px
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
- MO Center= -8.6D-13, 1.0D-11, 1.1D-01, r^2= 1.1D+00
+ MO Center= 1.3D-12, -4.5D-11, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 8 1.037304 1 O py 4 -0.959670 1 O py
+ 8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
- MO Center= -1.5D-11, -9.7D-12, 2.6D-01, r^2= 1.5D+00
+ MO Center= -8.3D-11, 4.4D-11, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.350166 1 O s 2 -0.816728 1 O s
9 0.807033 1 O pz 5 -0.529854 1 O pz
- 21 0.502429 3 H s 16 0.502429 2 H s
- 22 -0.381525 3 H s 17 -0.381525 2 H s
+ 16 0.502429 2 H s 21 0.502429 3 H s
+ 17 -0.381525 2 H s 22 -0.381525 3 H s
13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -7.3D-13, 5.0D-24, 1.2D-01, r^2= 1.6D+00
+ MO Center= 6.7D-11, 5.0D-22, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152363 2 H s
- 21 -0.152363 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
+ 21 0.152363 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
- MO Center= 9.4D-12, 4.2D-13, -3.7D-01, r^2= 1.4D+00
+ MO Center= 3.8D-13, 1.0D-12, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.527323 1 O s 2 -1.425462 1 O s
9 -0.990461 1 O pz 17 -0.770199 2 H s
22 -0.770199 3 H s 10 -0.625764 1 O dxx
5 0.351436 1 O pz 15 -0.333460 1 O dzz
- 21 -0.326676 3 H s 16 -0.326676 2 H s
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
- MO Center= -1.1D-11, -1.7D-13, -1.3D-01, r^2= 7.7D-01
+ MO Center= 2.5D-11, 9.8D-14, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 11 -1.177966 1 O dxy 24 0.350698 3 H py
- 19 -0.350698 2 H py
+ 11 1.177966 1 O dxy 19 0.350698 2 H py
+ 24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -1.0D-11, -7.7D-14, 2.5D-02, r^2= 8.4D-01
+ MO Center= 3.4D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.901910 1 O s 15 -0.788597 1 O dzz
9 -0.519667 1 O pz 2 -0.323896 1 O s
- 10 0.255739 1 O dxx 25 0.248206 3 H pz
- 20 0.248206 2 H pz 13 0.245549 1 O dyy
- 21 -0.237555 3 H s 16 -0.237555 2 H s
+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
alpha - beta orbital overlaps
@@ -2165,7 +2180,7 @@
--------------------------
Expectation value of S2:
--------------------------
- <S2> = 0.0000 (Exact = 0.0000)
+ <S2> = -0.0000 (Exact = 0.0000)
center of mass
@@ -2183,21 +2198,21 @@
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000
2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075
2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
- Parallel integral file used 1 records with 0 large values
+ Parallel integral file used 3 records with 0 large values
NWChem TDDFT Module
-------------------
@@ -2238,7 +2253,7 @@
Alpha electrons : 5
Beta electrons : 5
No. of roots : 9
- Max subspacesize : 200
+ Max subspacesize : 5800
Max iterations : 100
Target root : 1
Target symmetry : none
@@ -2248,26 +2263,26 @@
Memory Information
------------------
- Available GA space size is 32766750 doubles
- Available MA space size is 32766274 doubles
+ Available GA space size is 78641950 doubles
+ Available MA space size is 26212596 doubles
Length of a trial vector is 100 100
Algorithm : Incore multiple tensor contraction
- Estimated peak GA usage is 348600 doubles
+ Estimated peak GA usage is 4828600 doubles
Estimated peak MA usage is 57600 doubles
- 9 smallest eigenvalue differences
+ 9 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 1 5 6 b2 0.06535 -0.29196 9.72
- 2 2 5 6 b2 0.06535 -0.29196 9.72
- 3 2 4 6 a1 0.06535 -0.37102 11.87
- 4 1 4 6 a1 0.06535 -0.37102 11.87
- 5 1 5 7 a2 0.15123 -0.29196 12.06
- 6 2 5 7 a2 0.15123 -0.29196 12.06
- 7 2 4 7 b1 0.15123 -0.37102 14.21
- 8 1 4 7 b1 0.15123 -0.37102 14.21
- 9 2 3 6 b1 0.06535 -0.51498 15.79
+ 1 2 5 6 b2 -0.292 0.065 9.723
+ 2 1 5 6 b2 -0.292 0.065 9.723
+ 3 2 4 6 a1 -0.371 0.065 11.874
+ 4 1 4 6 a1 -0.371 0.065 11.874
+ 5 2 5 7 a2 -0.292 0.151 12.060
+ 6 1 5 7 a2 -0.292 0.151 12.060
+ 7 2 4 7 b1 -0.371 0.151 14.211
+ 8 1 4 7 b1 -0.371 0.151 14.211
+ 9 2 3 6 b1 -0.515 0.065 15.792
--------------------------------------------------------
Entering Davidson iterations
@@ -2275,172 +2290,136 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 9 0 0.29E+00 0.10+100 3.9
- 2 27 0 0.74E-01 0.30E-01 8.9
- 3 45 0 0.11E-01 0.29E-02 8.9
- 4 63 2 0.17E-02 0.44E-04 9.0
- 5 77 6 0.22E-03 0.75E-06 7.1
- 6 82 9 0.79E-04 0.53E-08 3.0
+ 1 9 0 0.29E+00 0.10+100 3.2
+ 2 27 0 0.74E-01 0.30E-01 7.2
+ 3 45 0 0.11E-01 0.29E-02 7.5
+ 4 63 2 0.17E-02 0.44E-04 7.6
+ 5 77 6 0.22E-03 0.75E-06 5.1
+ 6 82 9 0.79E-04 0.53E-08 1.7
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
- <S2> = 0.0000
+ Ground state a1 -76.419737926671 a.u.
+ <S2> = -0.0000
- -------------------------------------------------------
- Root 1 b2 0.265905123 a.u. ( 7.2356496 eV)
+ ----------------------------------------------------------------------------
+ Root 1 b2 0.265905123 a.u. 7.2356 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X
- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X
- -------------------------------------------------------
- Root 2 b2 0.294221003 a.u. ( 8.0061643 eV)
- <S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y -0.26890 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.01418
+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X
+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X
+ ----------------------------------------------------------------------------
+ Root 2 b2 0.294221003 a.u. 8.0062 eV
+ <S2> = -0.0000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.26890 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000
+ Dipole Oscillator Strength 0.01418
- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X
- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X
- -------------------------------------------------------
- Root 3 a1 0.342027718 a.u. ( 9.3070517 eV)
+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X
+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X
+ ----------------------------------------------------------------------------
+ Root 3 a1 0.342027718 a.u. 9.3071 eV
<S2> = 2.0000
- -------------------------------------------------------
+ ----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X
- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X
- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X
- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70377 X
- -------------------------------------------------------
- Root 4 a2 0.348121084 a.u. ( 9.4728607 eV)
+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X
+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X
+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X
+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X
+ ----------------------------------------------------------------------------
+ Root 4 a2 0.348121084 a.u. 9.4729 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X
- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X
- -------------------------------------------------------
- Root 5 a2 0.369097183 a.u. ( 10.0436497 eV)
+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X
+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X
+ ----------------------------------------------------------------------------
+ Root 5 a2 0.369097183 a.u. 10.0436 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X
- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X
- -------------------------------------------------------
- Root 6 a1 0.387064423 a.u. ( 10.5325633 eV)
- <S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.60463
- Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000
- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000
- Transition Moments ZZZ 3.60522
- Dipole Oscillator Strength 0.09433
+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70666 X
+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X
+ ----------------------------------------------------------------------------
+ Root 6 a1 0.387064423 a.u. 10.5326 eV
+ <S2> = -0.0000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y 0.00000 Z -0.60463
+ Transition Moments XX 0.62351 XY 0.00000 XZ -0.00000
+ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941
+ Dipole Oscillator Strength 0.09433
- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X
- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X
- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X
- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X
- -------------------------------------------------------
- Root 7 b1 0.415497571 a.u. ( 11.3062690 eV)
+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.08397 X
+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X
+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X
+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X
+ ----------------------------------------------------------------------------
+ Root 7 b1 0.415497571 a.u. 11.3063 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.18810 X
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X
- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X
- Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X
- -------------------------------------------------------
- Root 8 b1 0.466992134 a.u. ( 12.7075079 eV)
- <S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X -0.47326 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.06973
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X
+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X
+ ----------------------------------------------------------------------------
+ Root 8 b1 0.466992134 a.u. 12.7075 eV
+ <S2> = -0.0000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.06973
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.69308 X
- Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X
- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X
- -------------------------------------------------------
- Root 9 b1 0.480288084 a.u. ( 13.0693093 eV)
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X
+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X
+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X
+ ----------------------------------------------------------------------------
+ Root 9 b1 0.480288084 a.u. 13.0693 eV
<S2> = 2.0000
- -------------------------------------------------------
+ ----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.67952 X
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X
- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X
- Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X
+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926843
- Excitation energy = 0.265905122888
- Excited state energy = -76.153832803955
+ Ground state energy = -76.419737926671
+ Excitation energy = 0.265905122904
+ Excited state energy = -76.153832803767
- Task times cpu: 41.6s wall: 41.7s
+ Task times cpu: 32.7s wall: 32.8s
NWChem Input Module
@@ -2455,6 +2434,24 @@
TDDFT H2O B3LYP/6-31G** QA TEST
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ O 6-31G** 6 15 3s2p1d
+ H 6-31G** 3 5 2s1p
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 12
+ a2 2
+ b1 7
+ b2 4
+
Caching 1-el integrals
General Information
@@ -2553,212 +2550,226 @@
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 a2 15 a1
- Time after variat. SCF: 86.4
- Time prior to 1st pass: 86.4
+ Time after variat. SCF: 61.0
+ Time prior to 1st pass: 61.0
#quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tddft_h2o_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 58806
+ Max. records in memory = 2 Max. records in file = 5897
No. of bits per label = 8 No. of bits per value = 64
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
Grid_pts file = ./tddft_h2o_dat.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 23 Max. recs in file = 313621
+ Max. records in memory = 9 Max. recs in file = 31451
Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 15.97 15968603
- Stack Space remaining (MW): 16.38 16383670
+ Heap Space remaining (MW): 12.86 12863756
+ Stack Space remaining (MW): 13.11 13106852
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 4.11D-10 1.08D-16 86.9
- 4.11D-10 1.08D-16
- d= 0,ls=0.0,diis 2 -76.4197379268 -8.53D-13 2.55D-10 1.65D-16 87.2
- 2.55D-10 1.65D-16
+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 4.09D-10 1.06D-16 61.2
+ 4.09D-10 1.06D-16
+ d= 0,ls=0.0,diis 2 -76.4197379267 4.41D-13 2.53D-10 1.63D-16 61.3
+ 2.53D-10 1.63D-16
- Total DFT energy = -76.419737926844
- One electron energy = -123.023475211477
- Coulomb energy = 46.835826647225
- Exchange-Corr. energy = -9.351530745144
+ Total DFT energy = -76.419737926671
+ One electron energy = -123.023475211887
+ Coulomb energy = 46.835826647818
+ Exchange-Corr. energy = -9.351530745154
Nuclear repulsion energy = 9.119441382552
- Numeric. integr. density = 10.000001105935
+ Numeric. integr. density = 10.000001105854
- Total iterative time = 0.8s
+ Total iterative time = 0.3s
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.3D-13, -7.9D-17, 1.2D-01, r^2= 1.5D-02
+ MO Center= -7.7D-14, 1.9D-16, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 1 -0.992881 1 O s
+ 1 0.992881 1 O s
Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1
- MO Center= -5.2D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01
+ MO Center= 1.7D-18, -9.9D-30, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.467607 1 O s 6 0.422148 1 O s
- 1 -0.210485 1 O s 21 0.151985 3 H s
- 16 0.151985 2 H s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
- MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
+ MO Center= 7.4D-12, 4.5D-14, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 3 -0.513996 1 O px 7 -0.247229 1 O px
- 16 -0.244124 2 H s 21 0.244124 3 H s
- 17 -0.157241 2 H s 22 0.157241 3 H s
+ 3 0.513996 1 O px 7 0.247229 1 O px
+ 16 0.244124 2 H s 21 -0.244124 3 H s
+ 17 0.157241 2 H s 22 -0.157241 3 H s
Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
- MO Center= -1.2D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01
+ MO Center= -1.9D-12, 8.8D-14, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552653 1 O pz 6 0.416361 1 O s
9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
- MO Center= -4.3D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
+ MO Center= 1.9D-14, -1.3D-13, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
- MO Center= 1.3D-11, 5.9D-14, -6.2D-01, r^2= 2.4D+00
+ MO Center= -4.1D-12, 3.3D-14, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.261195 1 O s 17 0.969306 2 H s
- 22 0.969306 3 H s 9 0.469996 1 O pz
- 5 0.275960 1 O pz
+ 6 1.261195 1 O s 17 -0.969306 2 H s
+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
+ 5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
- MO Center= -6.0D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00
+ MO Center= 2.8D-12, -2.1D-14, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 -1.286510 3 H s 17 1.286510 2 H s
+ 17 1.286510 2 H s 22 -1.286510 3 H s
7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 4.4D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= -2.2D-12, -3.7D-25, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 17 0.795376 2 H s 22 -0.795376 3 H s
- 16 -0.770846 2 H s 21 0.770846 3 H s
- 12 0.460025 1 O dxz 3 0.202259 1 O px
- 7 0.166493 1 O px
+ 17 -0.795376 2 H s 22 0.795376 3 H s
+ 16 0.770846 2 H s 21 -0.770846 3 H s
+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
+ 7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
- MO Center= -3.9D-10, -2.3D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= 1.2D-11, 1.8D-13, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 -0.647807 1 O pz 22 0.601436 3 H s
- 17 0.601436 2 H s 21 -0.566894 3 H s
- 16 -0.566894 2 H s 9 0.558049 1 O pz
- 10 -0.262150 1 O dxx 6 -0.238812 1 O s
- 23 0.164396 3 H px 18 -0.164396 2 H px
+ 5 0.647807 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566894 2 H s
+ 21 0.566894 3 H s 9 -0.558049 1 O pz
+ 10 0.262150 1 O dxx 6 0.238812 1 O s
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
- MO Center= -1.7D-13, 7.8D-12, 1.1D-01, r^2= 1.1D+00
+ MO Center= -9.1D-14, -1.3D-12, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 8 1.037304 1 O py 4 -0.959670 1 O py
+ 8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
- MO Center= -2.1D-11, -7.5D-12, 2.6D-01, r^2= 1.5D+00
+ MO Center= -6.2D-11, 1.1D-12, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.350166 1 O s 2 0.816728 1 O s
- 9 -0.807033 1 O pz 5 0.529854 1 O pz
- 21 -0.502429 3 H s 16 -0.502429 2 H s
- 22 0.381525 3 H s 17 0.381525 2 H s
- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
+ 6 1.350166 1 O s 2 -0.816728 1 O s
+ 9 0.807033 1 O pz 5 -0.529854 1 O pz
+ 16 0.502429 2 H s 21 0.502429 3 H s
+ 17 -0.381525 2 H s 22 -0.381525 3 H s
+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00
+ MO Center= 5.1D-11, -1.6D-23, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152363 2 H s
- 21 -0.152363 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
+ 21 0.152363 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
- MO Center= 2.1D-11, 4.7D-13, -3.7D-01, r^2= 1.4D+00
+ MO Center= -1.7D-12, -1.9D-13, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.527323 1 O s 2 -1.425462 1 O s
9 -0.990461 1 O pz 17 -0.770199 2 H s
22 -0.770199 3 H s 10 -0.625764 1 O dxx
5 0.351436 1 O pz 15 -0.333460 1 O dzz
- 21 -0.326676 3 H s 16 -0.326676 2 H s
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
- MO Center= 5.3D-13, -1.6D-13, -1.3D-01, r^2= 7.7D-01
+ MO Center= -6.1D-13, 3.3D-14, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 11 -1.177966 1 O dxy 24 0.350698 3 H py
- 19 -0.350698 2 H py
+ 11 1.177966 1 O dxy 19 0.350698 2 H py
+ 24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -6.1D-12, -9.3D-14, 2.5D-02, r^2= 8.4D-01
+ MO Center= -7.0D-14, -2.3D-14, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -0.901910 1 O s 15 0.788597 1 O dzz
- 9 0.519667 1 O pz 2 0.323896 1 O s
- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
- 21 0.237555 3 H s 16 0.237555 2 H s
+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
- MO Center= -2.3D-13, -4.5D-17, 1.2D-01, r^2= 1.5D-02
+ MO Center= -7.5D-14, 2.6D-16, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 1 -0.992881 1 O s
+ 1 0.992881 1 O s
Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1
- MO Center= -5.3D-11, -8.4D-13, -8.7D-02, r^2= 5.0D-01
+ MO Center= -1.5D-11, 3.0D-13, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.467607 1 O s 6 0.422148 1 O s
- 1 -0.210485 1 O s 21 0.151985 3 H s
- 16 0.151985 2 H s
+ 1 -0.210485 1 O s 16 0.151985 2 H s
+ 21 0.151985 3 H s
Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
- MO Center= 5.0D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01
+ MO Center= 1.4D-11, -3.6D-24, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 3 -0.513996 1 O px 7 -0.247229 1 O px
- 16 -0.244124 2 H s 21 0.244124 3 H s
- 17 -0.157241 2 H s 22 0.157241 3 H s
+ 3 0.513996 1 O px 7 0.247229 1 O px
+ 16 0.244124 2 H s 21 -0.244124 3 H s
+ 17 0.157241 2 H s 22 -0.157241 3 H s
Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
- MO Center= 8.2D-12, -2.8D-13, 1.9D-01, r^2= 7.0D-01
+ MO Center= -7.3D-18, -1.2D-30, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552653 1 O pz 6 0.416361 1 O s
9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
- MO Center= -4.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
+ MO Center= -9.6D-14, -3.3D-13, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
- MO Center= 3.0D-11, 9.2D-14, -6.2D-01, r^2= 2.4D+00
+ MO Center= -5.1D-17, 1.1D-13, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.261195 1 O s 17 -0.969306 2 H s
@@ -2766,14 +2777,14 @@
5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
- MO Center= -5.6D-11, 2.6D-23, -5.7D-01, r^2= 2.5D+00
+ MO Center= 2.3D-12, -2.3D-14, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 22 1.286510 3 H s 17 -1.286510 2 H s
- 7 0.758485 1 O px 3 0.410623 1 O px
+ 17 1.286510 2 H s 22 -1.286510 3 H s
+ 7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
- MO Center= 4.1D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
+ MO Center= 4.2D-13, -6.9D-25, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.795376 2 H s 22 0.795376 3 H s
@@ -2782,66 +2793,66 @@
7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
- MO Center= -3.7D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00
+ MO Center= -2.6D-12, -2.2D-14, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 5 -0.647807 1 O pz 22 0.601436 3 H s
- 17 0.601436 2 H s 21 -0.566894 3 H s
- 16 -0.566894 2 H s 9 0.558049 1 O pz
- 10 -0.262150 1 O dxx 6 -0.238812 1 O s
- 23 0.164396 3 H px 18 -0.164396 2 H px
+ 5 0.647807 1 O pz 17 -0.601436 2 H s
+ 22 -0.601436 3 H s 16 0.566894 2 H s
+ 21 0.566894 3 H s 9 -0.558049 1 O pz
+ 10 0.262150 1 O dxx 6 0.238812 1 O s
+ 18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
- MO Center= -2.1D-13, 7.4D-12, 1.1D-01, r^2= 1.1D+00
+ MO Center= -6.5D-14, -6.1D-13, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
- MO Center= -1.7D-11, -7.0D-12, 2.6D-01, r^2= 1.5D+00
+ MO Center= -6.3D-11, 8.3D-13, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -1.350166 1 O s 2 0.816728 1 O s
- 9 -0.807033 1 O pz 5 0.529854 1 O pz
- 21 -0.502429 3 H s 16 -0.502429 2 H s
- 22 0.381525 3 H s 17 0.381525 2 H s
- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
+ 6 1.350166 1 O s 2 -0.816728 1 O s
+ 9 0.807033 1 O pz 5 -0.529854 1 O pz
+ 16 0.502429 2 H s 21 0.502429 3 H s
+ 17 -0.381525 2 H s 22 -0.381525 3 H s
+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
- MO Center= -1.4D-11, 1.1D-13, 1.2D-01, r^2= 1.6D+00
+ MO Center= 6.6D-11, 2.5D-24, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 7 -1.795569 1 O px 22 -0.963662 3 H s
- 17 0.963662 2 H s 3 0.864461 1 O px
- 12 0.157552 1 O dxz 16 0.152363 2 H s
- 21 -0.152363 3 H s
+ 7 1.795569 1 O px 17 -0.963662 2 H s
+ 22 0.963662 3 H s 3 -0.864461 1 O px
+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
+ 21 0.152363 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
- MO Center= 1.9D-11, 2.5D-13, -3.7D-01, r^2= 1.4D+00
+ MO Center= -4.7D-13, -2.6D-13, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
- 6 -3.527323 1 O s 2 1.425462 1 O s
- 9 0.990461 1 O pz 17 0.770199 2 H s
- 22 0.770199 3 H s 10 0.625764 1 O dxx
- 5 -0.351436 1 O pz 15 0.333460 1 O dzz
- 21 0.326676 3 H s 16 0.326676 2 H s
+ 6 3.527323 1 O s 2 -1.425462 1 O s
+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz
+ 16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
- MO Center= 5.9D-13, -1.3D-13, -1.3D-01, r^2= 7.7D-01
+ MO Center= 6.5D-14, 8.1D-14, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.177966 1 O dxy 19 0.350698 2 H py
24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
- MO Center= -1.4D-12, 5.2D-14, 2.5D-02, r^2= 8.4D-01
+ MO Center= -6.3D-13, 8.5D-15, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.901910 1 O s 15 -0.788597 1 O dzz
9 -0.519667 1 O pz 2 -0.323896 1 O s
- 10 0.255739 1 O dxx 25 0.248206 3 H pz
- 20 0.248206 2 H pz 13 0.245549 1 O dyy
- 21 -0.237555 3 H s 16 -0.237555 2 H s
+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
+ 16 -0.237555 2 H s 21 -0.237555 3 H s
alpha - beta orbital overlaps
@@ -2883,21 +2894,21 @@
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000
2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 1 1 0 0.000000 -0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 1 1 0.000000 -0.000000 0.000000 0.000000
2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
- Parallel integral file used 1 records with 0 large values
+ Parallel integral file used 3 records with 0 large values
NWChem TDDFT Module
-------------------
@@ -2938,7 +2949,7 @@
Alpha electrons : 5
Beta electrons : 5
No. of roots : 9
- Max subspacesize : 200
+ Max subspacesize : 5800
Max iterations : 100
Target root : 1
Target symmetry : none
@@ -2948,26 +2959,26 @@
Memory Information
------------------
- Available GA space size is 32766750 doubles
- Available MA space size is 32766274 doubles
+ Available GA space size is 78641950 doubles
+ Available MA space size is 26212596 doubles
Length of a trial vector is 100 100
Estimated peak GA usage is 189000 doubles
Estimated peak MA usage is 1307600 doubles
- Estimated peak DRA usage is 160000 doubles
+ Estimated peak DRA usage is 4640000 doubles
- 9 smallest eigenvalue differences
+ 9 smallest eigenvalue differences (eV)
--------------------------------------------------------
- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
- 1 2 5 6 b2 0.06535 -0.29196 9.72
- 2 1 5 6 b2 0.06535 -0.29196 9.72
- 3 2 4 6 a1 0.06535 -0.37102 11.87
- 4 1 4 6 a1 0.06535 -0.37102 11.87
- 5 2 5 7 a2 0.15123 -0.29196 12.06
- 6 1 5 7 a2 0.15123 -0.29196 12.06
- 7 2 4 7 b1 0.15123 -0.37102 14.21
- 8 1 4 7 b1 0.15123 -0.37102 14.21
- 9 2 3 6 b1 0.06535 -0.51498 15.79
+ 1 1 5 6 b2 -0.292 0.065 9.723
+ 2 2 5 6 b2 -0.292 0.065 9.723
+ 3 1 4 6 a1 -0.371 0.065 11.874
+ 4 2 4 6 a1 -0.371 0.065 11.874
+ 5 1 5 7 a2 -0.292 0.151 12.060
+ 6 2 5 7 a2 -0.292 0.151 12.060
+ 7 1 4 7 b1 -0.371 0.151 14.211
+ 8 2 4 7 b1 -0.371 0.151 14.211
+ 9 2 3 6 b1 -0.515 0.065 15.792
--------------------------------------------------------
Entering Davidson iterations
@@ -2975,172 +2986,142 @@
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
- 1 9 0 0.29E+00 0.10+100 3.9
- 2 27 0 0.74E-01 0.30E-01 8.9
- 3 45 0 0.11E-01 0.29E-02 9.0
- 4 63 2 0.17E-02 0.44E-04 9.0
- 5 77 6 0.22E-03 0.75E-06 7.2
- 6 82 9 0.79E-04 0.53E-08 3.0
+ 1 9 0 0.29E+00 0.10+100 3.5
+ 2 27 0 0.74E-01 0.30E-01 6.8
+ 3 45 0 0.11E-01 0.29E-02 7.6
+ 4 63 2 0.17E-02 0.44E-04 8.7
+ 5 77 6 0.22E-03 0.75E-06 7.1
+ 6 82 9 0.79E-04 0.53E-08 3.4
---- ------ ------ --------- --------- ---------
Convergence criterion met
- Ground state a1 -76.419737927 a.u.
- <S2> = 0.0000
+ Ground state a1 -76.419737926671 a.u.
+ <S2> = -0.0000
- -------------------------------------------------------
- Root 1 b2 0.265905121 a.u. ( 7.2356496 eV)
+ ----------------------------------------------------------------------------
+ Root 1 b2 0.265905121 a.u. 7.2356 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X
- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X
- -------------------------------------------------------
- Root 2 b2 0.294221001 a.u. ( 8.0061642 eV)
+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X
+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X
+ ----------------------------------------------------------------------------
+ Root 2 b2 0.294221001 a.u. 8.0062 eV
<S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y -0.26890 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.01418
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.26890 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000
+ Dipole Oscillator Strength 0.01418
- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X
- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X
- -------------------------------------------------------
- Root 3 a1 0.342027717 a.u. ( 9.3070517 eV)
+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X
+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X
+ ----------------------------------------------------------------------------
+ Root 3 a1 0.342027717 a.u. 9.3071 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.05593 X
- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X
- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X
- Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X
- -------------------------------------------------------
- Root 4 a2 0.348121082 a.u. ( 9.4728607 eV)
+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X
+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X
+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X
+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X
+ ----------------------------------------------------------------------------
+ Root 4 a2 0.348121082 a.u. 9.4729 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X
- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X
- -------------------------------------------------------
- Root 5 a2 0.369097182 a.u. ( 10.0436496 eV)
- <S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.34740 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X
+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X
+ ----------------------------------------------------------------------------
+ Root 5 a2 0.369097182 a.u. 10.0436 eV
+ <S2> = -0.0000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
+ Transition Moments XX -0.00000 XY -0.24936 XZ -0.00000
+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X
- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X
- -------------------------------------------------------
- Root 6 a1 0.387064421 a.u. ( 10.5325633 eV)
- <S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z -0.60463
- Transition Moments XX 0.62351 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000
- Transition Moments ZZZ -3.60522
- Dipole Oscillator Strength 0.09433
+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X
+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70666 X
+ ----------------------------------------------------------------------------
+ Root 6 a1 0.387064421 a.u. 10.5326 eV
+ <S2> = -0.0000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z 0.60463
+ Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000
+ Transition Moments YY -0.09429 YZ -0.00000 ZZ -0.45941
+ Dipole Oscillator Strength 0.09433
- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X
- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X
- Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X
- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X
- -------------------------------------------------------
- Root 7 b1 0.415497570 a.u. ( 11.3062690 eV)
+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X
+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X
+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X
+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70174 X
+ ----------------------------------------------------------------------------
+ Root 7 b1 0.415497570 a.u. 11.3063 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X
- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X
- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.67963 X
- -------------------------------------------------------
- Root 8 b1 0.466992133 a.u. ( 12.7075079 eV)
- <S2> = 0.0000
- -------------------------------------------------------
- Transition Moments X -0.47326 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.06973
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X
+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X
+ ----------------------------------------------------------------------------
+ Root 8 b1 0.466992133 a.u. 12.7075 eV
+ <S2> = -0.0000
+ ----------------------------------------------------------------------------
+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000
+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527
+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
+ Dipole Oscillator Strength 0.06973
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X
- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.13669 X
- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X
- -------------------------------------------------------
- Root 9 b1 0.480288082 a.u. ( 13.0693093 eV)
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X
+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X
+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X
+ ----------------------------------------------------------------------------
+ Root 9 b1 0.480288083 a.u. 13.0693 eV
<S2> = 2.0000
- -------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
+ ----------------------------------------------------------------------------
+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000
+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
- Transition Moments ZZZ 0.00000
- Dipole Oscillator Strength 0.00000
+ Dipole Oscillator Strength 0.00000
- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X
- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X
- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X
- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.18911 X
+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X
+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X
+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X
+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X
Target root = 1
Target symmetry = none
- Ground state energy = -76.419737926844
- Excitation energy = 0.265905120853
- Excited state energy = -76.153832805991
+ Ground state energy = -76.419737926671
+ Excitation energy = 0.265905120881
+ Excited state energy = -76.153832805789
- Task times cpu: 41.8s wall: 42.3s
+ Task times cpu: 37.6s wall: 37.8s
+
+
+ NWChem Input Module
+ -------------------
+
+
Summary of allocated global arrays
-----------------------------------
No active global arrays
@@ -3151,11 +3132,12 @@
------------------------------
create destroy get put acc scatter gather read&inc
-calls: 9.95e+04 9.95e+04 1.31e+06 5.62e+05 7.23e+05 2264 0 0
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00
-bytes total: 1.18e+09 3.11e+08 8.59e+08 1.13e+07 0.00e+00 0.00e+00
-bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 2848800 bytes
+calls: 5905 5905 6.68e+05 4.70e+05 2.75e+05 2264 0 1618
+number of processes/call 1.21e+00 1.59e+00 1.49e+00 0.00e+00 0.00e+00
+bytes total: 4.91e+08 1.20e+08 3.12e+08 1.80e+03 0.00e+00 1.29e+04
+bytes remote: 1.37e+07 3.31e+07 7.18e+07 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 10689000 bytes
+
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@@ -3164,20 +3146,13 @@
heap stack
---- -----
current number of blocks 0 0
- maximum number of blocks 24 49
+ maximum number of blocks 24 51
current total bytes 0 0
- maximum total bytes 3323184 22511240
- maximum total K-bytes 3324 22512
- maximum total M-bytes 4 23
+ maximum total bytes 1947536 22511464
+ maximum total K-bytes 1948 22512
+ maximum total M-bytes 2 23
- NWChem Input Module
- -------------------
-
-
-
-
-
CITATION
--------
Please cite the following reference when publishing
@@ -3191,20 +3166,25 @@
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
- AUTHORS & CONTRIBUTORS
- ----------------------
- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
- Total times cpu: 128.2s wall: 129.0s
+ Total times cpu: 98.5s wall: 99.0s
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