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HvD: Merged changes from the nwchem-6.3 release back into the trunk.

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This commit is contained in:
Huub Van Dam 2013-05-21 00:19:06 +00:00
parent 8647726635
commit d4769f0e12
34 changed files with 72877 additions and 24068 deletions
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QA/tests/5h2o_core/5h2o_core.out
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start ch3f_cosmo_efg_1
title ch3f_cosmo_efg_1
geometry noautoz units angstrom nocenter
symmetry c1
c 0.0 0.0 0.0
f 0.0 0.0 1.383
h 1.028 0.0 -0.350
h -0.514 0.890 -0.350
h -0.514 -0.890 -0.350
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
direct
xc b3lyp
end
cosmo
dielec 78
end
relativistic
zora on
end
property
efieldgradz4
end
task dft property

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start ch3f_cosmo_efg_2
title ch3f_cosmo_efg_2
geometry noautoz units angstrom nocenter
symmetry c1
c +1.00000000 +3.00000000 +5.00000000
f +1.00000000 +3.00000000 +6.38300000
h +2.02800000 +3.00000000 +4.65000000
h +0.48600000 +3.89000000 +4.65000000
h +0.48600000 +2.11000000 +4.65000000
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
direct
xc b3lyp
end
cosmo
dielec 78
end
relativistic
zora on
end
property
efieldgradz4
end
task dft property

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QA/tests/ch3f_notrans_bq/bq_charges Normal file
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Bq 1.84775906502257 0.541196100146197 0.541196100146197 2.402225750307932E-003
Bq 0.541196100146197 1.84775906502257 0.541196100146197 2.340440231936370E-003
Bq 1.15470053837925 1.15470053837925 1.15470053837925 -2.229500828889751E-003
Bq -1.84775906502257 0.541196100146197 0.541196100146197 1.251753089125840E-003
Bq -1.84775906502257 -0.541196100146197 0.541196100146197 1.251752729896357E-003
Bq 0.541196100146197 -1.84775906502257 0.541196100146197 2.340440248656548E-003
Bq 1.84775906502257 -0.541196100146197 0.541196100146197 2.402232144015150E-003
Bq 1.15470053837925 -1.15470053837925 1.15470053837925 -2.229499399085493E-003
Bq 0.541196100146197 0.541196100146197 -1.84775906502257 5.691435832485188E-003
Bq 0.541196100146197 1.84775906502257 -0.541196100146197 2.407522319053154E-003
Bq 1.15470053837925 1.15470053837925 -1.15470053837925 4.098859895536265E-003
Bq -0.541196100146197 0.541196100146197 -1.84775906502257 6.872528263116542E-003
Bq -1.84775906502257 0.541196100146197 -0.541196100146197 4.342143168123500E-003
Bq -0.541196100146197 -0.541196100146197 -1.84775906502257 6.872527593439298E-003
Bq -1.84775906502257 -0.541196100146197 -0.541196100146197 4.342142600524549E-003
Bq 0.541196100146197 -0.541196100146197 -1.84775906502257 5.691435494322854E-003
Bq 0.541196100146197 -1.84775906502257 -0.541196100146197 2.407521411196576E-003
Bq 1.15470053837925 -1.15470053837925 -1.15470053837925 4.098860107325336E-003
Bq 0.465428653867602 0.465428653867602 2.97207282235261 -9.546031989698498E-003
Bq 1.58907282235182 0.465428653867602 1.84842865386839 -1.042246107387843E-002
Bq 0.465428653867602 1.58907282235182 1.84842865386839 -1.066014372638094E-002
Bq 0.993042479524280 0.993042479524280 2.37604247952507 -1.153533707161643E-002
Bq -0.465428653867602 0.465428653867602 2.97207282235261 -9.558150002409577E-003
Bq -0.465428653867602 1.58907282235182 1.84842865386839 -1.057860241207540E-002
Bq -1.58907282235182 0.465428653867602 1.84842865386839 -1.095568344503917E-002
Bq -0.993042479524280 0.993042479524280 2.37604247952507 -1.161626614156083E-002
Bq -0.465428653867602 -0.465428653867602 2.97207282235261 -9.558150003666936E-003
Bq -1.58907282235182 -0.465428653867602 1.84842865386839 -1.095568353062446E-002
Bq -0.465428653867602 -1.58907282235182 1.84842865386839 -1.057860250391407E-002
Bq -0.993042479524280 -0.993042479524280 2.37604247952507 -1.161626621910469E-002
Bq 0.465428653867602 -0.465428653867602 2.97207282235261 -9.546031938676208E-003
Bq 0.465428653867602 -1.58907282235182 1.84842865386839 -1.066014349921333E-002
Bq 1.58907282235182 -0.465428653867602 1.84842865386839 -1.042246069009446E-002
Bq 0.993042479524280 -0.993042479524280 2.37604247952507 -1.153533680958867E-002
Bq 2.22904334821125 0.351777452191907 1.777452191707953E-003 4.284974904853939E-003
Bq 1.77855532241689 0.750555322416307 0.400555322416108 1.491749267005234E-003
Bq 2.22904334821125 -0.351777452191907 1.777452191707953E-003 4.284976344113607E-003
Bq 1.77855532241689 -0.750555322416307 0.400555322416108 1.491760140765194E-003
Bq 1.37977745219249 0.351777452191908 -1.55104334821086 3.209514288487084E-003
Bq 2.22904334821125 0.351777452191907 -0.701777452192107 4.680138714919202E-003
Bq 1.37977745219249 1.20104334821066 -0.701777452192107 1.622423623804581E-003
Bq 1.77855532241689 0.750555322416307 -1.10055532241651 4.584825216133325E-003
Bq 1.37977745219249 -0.351777452191908 -1.55104334821086 3.209514404546292E-003
Bq 1.37977745219249 -1.20104334821066 -0.701777452192107 1.622425573965948E-003
Bq 2.22904334821125 -0.351777452191907 -0.701777452192107 4.680139247490079E-003
Bq 1.77855532241689 -0.750555322416307 -1.10055532241651 4.584825824007589E-003
Bq -0.162222547808386 2.09104334821117 1.777452191707953E-003 2.614530344880845E-003
Bq -0.865777452192200 2.09104334821117 1.777452191707953E-003 4.493691842964546E-003
Bq -1.71504334821096 1.24177745219241 1.777452191707953E-003 3.405807037640817E-003
Bq -1.26455532241660 1.64055532241681 0.400555322416108 3.799853359020928E-003
Bq -0.162222547808385 1.24177745219241 -1.55104334821086 2.279072849775047E-003
Bq -0.162222547808386 2.09104334821117 -0.701777452192107 4.305354348860498E-003
Bq 0.236555322416014 1.64055532241681 -1.10055532241651 1.956928110172396E-003
Bq -0.865777452192201 1.24177745219241 -1.55104334821086 5.274528779024176E-003
Bq -0.865777452192200 2.09104334821117 -0.701777452192107 4.671045598757887E-003
Bq -1.71504334821096 1.24177745219241 -0.701777452192107 4.371801734843838E-003
Bq -1.26455532241660 1.64055532241681 -1.10055532241651 4.942898768175527E-003
Bq -1.71504334821096 -1.24177745219241 1.777452191707953E-003 3.405805847668528E-003
Bq -0.865777452192200 -2.09104334821117 1.777452191707953E-003 4.493690287770890E-003
Bq -1.26455532241660 -1.64055532241681 0.400555322416108 3.799852120341229E-003
Bq -0.162222547808386 -2.09104334821117 1.777452191707953E-003 2.614528748047715E-003
Bq -0.865777452192201 -1.24177745219241 -1.55104334821086 5.274527097879694E-003
Bq -1.71504334821096 -1.24177745219241 -0.701777452192107 4.371800429616148E-003
Bq -0.865777452192200 -2.09104334821117 -0.701777452192107 4.671043749552482E-003
Bq -1.26455532241660 -1.64055532241681 -1.10055532241651 4.942897072592553E-003
Bq -0.162222547808385 -1.24177745219241 -1.55104334821086 2.279069161052804E-003
Bq -0.162222547808386 -2.09104334821117 -0.701777452192107 4.305352500413284E-003
Bq 0.236555322416014 -1.64055532241681 -1.10055532241651 1.956924619041098E-003

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echo
start ch3f_notrans_bq
title ch3f_notrans_bq
geometry noautoz units angstrom nocenter
symmetry c1
c 0.0 0.0 0.0
f 0.0 0.0 1.383
h 1.028 0.0 -0.350
h -0.514 0.890 -0.350
h -0.514 -0.890 -0.350
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
direct
xc b3lyp
end
bq
load bq_charges
end
relativistic
zora on
end
property
efieldgradz4
end
task dft property

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Bq 2.84775906502314 3.54119610014791 5.54119610014905 2.409541715232177E-003
Bq 1.54119610014677 4.84775906502428 5.54119610014905 2.357936588956132E-003
Bq 2.15470053837982 4.15470053838096 6.15470053838210 -2.222677086115048E-003
Bq -0.847759065022002 3.54119610014791 5.54119610014905 1.264156578456016E-003
Bq -0.847759065022002 2.45880389985552 5.54119610014905 1.264157318028993E-003
Bq 1.54119610014677 1.15224093497914 5.54119610014905 2.357936844587748E-003
Bq 2.84775906502314 2.45880389985552 5.54119610014905 2.409544728906696E-003
Bq 2.15470053837982 1.84529946162246 6.15470053838210 -2.222676518571642E-003
Bq 1.54119610014677 3.54119610014791 3.15224093498028 5.696159465562918E-003
Bq 1.54119610014677 4.84775906502428 4.45880389985666 2.414016924653403E-003
Bq 2.15470053837982 4.15470053838096 3.84529946162360 4.104687873948283E-003
Bq 0.458803899854374 3.54119610014791 3.15224093498028 6.877951634974988E-003
Bq -0.847759065022002 3.54119610014791 4.45880389985666 4.350795513897987E-003
Bq 0.458803899854374 2.45880389985551 3.15224093498028 6.877952157877950E-003
Bq -0.847759065022002 2.45880389985552 4.45880389985666 4.350796415852843E-003
Bq 1.54119610014677 2.45880389985551 3.15224093498028 5.696159068529854E-003
Bq 1.54119610014677 1.15224093497914 4.45880389985666 2.414016158435196E-003
Bq 2.15470053837982 1.84529946162246 3.84529946162360 4.104683400807715E-003
Bq 1.46542865386817 3.46542865386931 7.97207282235546 -9.580947177468669E-003
Bq 2.58907282235239 3.46542865386931 6.84842865387124 -1.043213994335685E-002
Bq 1.46542865386817 4.58907282235353 6.84842865387124 -1.067008506158764E-002
Bq 1.99304247952485 3.99304247952599 7.37604247952792 -1.155880417552256E-002
Bq 0.534571346132969 3.46542865386931 7.97207282235546 -9.593024458698312E-003
Bq 0.534571346132969 4.58907282235353 6.84842865387124 -1.058742989201607E-002
Bq -0.589072822351248 3.46542865386931 6.84842865387124 -1.096495093978891E-002
Bq 6.957520476290821E-003 3.99304247952599 7.37604247952792 -1.163941922882054E-002
Bq 0.534571346132969 2.53457134613411 7.97207282235546 -9.593024332060345E-003
Bq -0.589072822351248 2.53457134613411 6.84842865387124 -1.096495070641879E-002
Bq 0.534571346132969 1.41092717764989 6.84842865387124 -1.058742930905373E-002
Bq 6.957520476290821E-003 2.00695752047743 7.37604247952792 -1.163941887291981E-002
Bq 1.46542865386817 2.53457134613411 7.97207282235546 -9.580947069316184E-003
Bq 1.46542865386817 1.41092717764989 6.84842865387124 -1.067008462742926E-002
Bq 2.58907282235239 2.53457134613411 6.84842865387124 -1.043213976773929E-002
Bq 1.99304247952485 2.00695752047743 7.37604247952792 -1.155880392660084E-002
Bq 3.22904334821182 3.35177745219362 5.00177745219456 4.290978035883720E-003
Bq 2.77855532241746 3.75055532241802 5.40055532241896 1.494899761378366E-003
Bq 3.22904334821182 2.64822254780980 5.00177745219456 4.290978076307125E-003
Bq 2.77855532241746 2.24944467758540 5.40055532241896 1.494904962153509E-003
Bq 2.37977745219306 3.35177745219362 3.44895665179199 3.211654546676234E-003
Bq 3.22904334821182 3.35177745219362 4.29822254781075 4.684723637814719E-003
Bq 2.37977745219306 4.20104334821238 4.29822254781075 1.624808994917746E-003
Bq 2.77855532241746 3.75055532241802 3.89944467758635 4.589068323141860E-003
Bq 2.37977745219306 2.64822254780980 3.44895665179199 3.211652607049959E-003
Bq 2.37977745219306 1.79895665179105 4.29822254781075 1.624790957407538E-003
Bq 3.22904334821182 2.64822254780980 4.29822254781075 4.684722609617732E-003
Bq 2.77855532241746 2.24944467758540 3.89944467758635 4.589064701779141E-003
Bq 0.837777452192185 5.09104334821288 5.00177745219456 2.619030553099228E-003
Bq 0.134222547808370 5.09104334821288 5.00177745219456 4.500141573271056E-003
Bq -0.715043348210386 4.24177745219413 5.00177745219456 3.411300175276184E-003
Bq -0.264555322416030 4.64055532241853 5.40055532241896 3.808228548934989E-003
Bq 0.837777452192185 4.24177745219413 3.44895665179199 2.280570306814806E-003
Bq 0.837777452192185 5.09104334821288 4.29822254781075 4.309741591205764E-003
Bq 1.23655532241658 4.64055532241853 3.89944467758635 1.958614956973009E-003
Bq 0.134222547808370 4.24177745219413 3.44895665179199 5.278408364887415E-003
Bq 0.134222547808370 5.09104334821288 4.29822254781075 4.675390643542593E-003
Bq -0.715043348210386 4.24177745219413 4.29822254781075 4.375986720482851E-003
Bq -0.264555322416030 4.64055532241853 3.89944467758635 4.947118016685251E-003
Bq -0.715043348210386 1.75822254780930 5.00177745219456 3.411302533573733E-003
Bq 0.134222547808370 0.908956651790540 5.00177745219456 4.500143971475684E-003
Bq -0.264555322416030 1.35944467758490 5.40055532241896 3.808230956659822E-003
Bq 0.837777452192185 0.908956651790540 5.00177745219456 2.619032728035417E-003
Bq 0.134222547808370 1.75822254780930 3.44895665179199 5.278410123407254E-003
Bq -0.715043348210386 1.75822254780930 4.29822254781075 4.375988851564009E-003
Bq 0.134222547808370 0.908956651790540 4.29822254781075 4.675393023897996E-003
Bq -0.264555322416030 1.35944467758490 3.89944467758635 4.947120334453622E-003
Bq 0.837777452192185 1.75822254780930 3.44895665179199 2.280573839020017E-003
Bq 0.837777452192185 0.908956651790540 4.29822254781075 4.309742946852189E-003
Bq 1.23655532241658 1.35944467758490 3.89944467758635 1.958614705954124E-003

38
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echo
start ch3f_trans_bq
title ch3f_trans_bq
geometry noautoz units angstrom nocenter
symmetry c1
c +1.00000000 +3.00000000 +5.00000000
f +1.00000000 +3.00000000 +6.38300000
h +2.02800000 +3.00000000 +4.65000000
h +0.48600000 +3.89000000 +4.65000000
h +0.48600000 +2.11000000 +4.65000000
end
BASIS "ao basis" PRINT
* library 6-311G
END
charge 0
dft
direct
xc b3lyp
end
bq
load bq_charges
end
relativistic
zora on
end
property
efieldgradz4
end
task dft property

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QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out
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QA/tests/cosmo_h2cco2/cosmo_h2cco2.out
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@ -75,17 +75,17 @@ task scf gradient
---------------
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem
date = Thu Aug 23 13:43:23 2012
program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem
date = Tue Mar 19 13:49:10 2013
compiled = Thu_Aug_23_13:38:11_2012
source = /home/d3y133/nwchem-dev/nwchem-trunk
nwchem branch = Development
nwchem revision = 22762:22774M
ga revision = 10078M
compiled = Tue_Mar_19_13:27:07_2013
source = /home/d3y133/nwchem-releases/nwchem-6.3
nwchem branch = 6.3
nwchem revision = 23849
ga revision = 10277
input = cosmo_h2cco2.nw
prefix = h2cco2_dat.
data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2_dat.db
data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2_dat.db
status = startup
nproc = 4
time left = -1s
@ -106,8 +106,8 @@ task scf gradient
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir
0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
@ -230,7 +230,7 @@ task scf gradient
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-trunk/QA/../src/basis/libraries/>
library file name is: </home/d3y133/nwchem-releases/nwchem-6.3/QA/../src/basis/libraries/>
@ -325,7 +325,7 @@ task scf gradient
-bem- low level = 2
-bem- high level = 3
-bem- from -octahedral-
solvent radius (ang.) = 0.000
solvent radius (ang.) = 0.500
atomic radii =
--------------
1 8.000 1.720
@ -349,16 +349,16 @@ task scf gradient
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 22, 74 ) 74
2 ( 22, 74 ) 74
3 ( 12, 32 ) 32
4 ( 28, 72 ) 72
5 ( 12, 36 ) 36
6 ( 12, 36 ) 36
number of -cosmo- surface points = 108
molecular surface = 95.772 angstrom**2
molecular volume = 57.049 angstrom**3
G(cav/disp) = 1.339 kcal/mol
1 ( 20, 66 ) 66
2 ( 20, 66 ) 66
3 ( 8, 20 ) 20
4 ( 20, 48 ) 48
5 ( 10, 32 ) 32
6 ( 10, 32 ) 32
number of -cosmo- surface points = 88
molecular surface = 75.660 angstrom**2
molecular volume = 44.384 angstrom**3
G(cav/disp) = 1.238 kcal/mol
...... end of -cosmo- initialization ......
@ -375,7 +375,7 @@ task scf gradient
charge = -2.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2_dat.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2_dat.movecs
use symmetry = F
symmetry adapt = F
@ -424,9 +424,9 @@ task scf gradient
COSMO gas phase
Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2_dat.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 19 Max. records in file = 805
Max. records in memory = 19 Max. records in file = 2209
No. of bits per label = 8 No. of bits per value = 64
@ -439,36 +439,35 @@ File balance: exchanges= 4 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -226.0515730622 2.21D+00 4.92D-01 0.4
2 -226.3173351506 3.15D-01 8.00D-02 0.4
3 -226.3270123920 2.64D-02 7.75D-03 0.4
4 -226.3270953314 2.45D-04 6.76D-05 0.5
5 -226.3270953377 8.13D-06 2.62D-06 0.6
2 -226.3173351506 3.15D-01 8.00D-02 0.5
3 -226.3270123920 2.64D-02 7.75D-03 0.5
4 -226.3270953314 2.45D-04 6.76D-05 0.6
5 -226.3270953377 8.13D-06 2.62D-06 0.7
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -226.7398221185 1.58D-01 6.76D-02 0.7
2 -226.7446932919 3.48D-02 2.08D-02 0.8
3 -226.7450039386 8.30D-03 4.72D-03 0.9
4 -226.7450185281 1.96D-03 1.11D-03 1.1
5 -226.7450193421 4.62D-04 2.61D-04 1.3
6 -226.7450193630 1.09D-04 6.30D-05 1.4
7 -226.7450193329 2.60D-05 1.62D-05 1.5
1 -226.7310198833 1.38D-01 6.48D-02 0.8
2 -226.7350620116 3.00D-02 1.68D-02 0.9
3 -226.7352585881 6.91D-03 3.91D-03 1.0
4 -226.7352684025 1.58D-03 8.87D-04 1.2
5 -226.7352689187 3.60D-04 2.03D-04 1.4
6 -226.7352690141 8.20D-05 4.67D-05 1.5
COSMO solvation results
-----------------------
gas phase energy = -226.3270953377
sol phase energy = -226.7450193329
(electrostatic) solvation energy = 0.4179239952 ( 262.25 kcal/mol)
sol phase energy = -226.7352690141
(electrostatic) solvation energy = 0.4081736764 ( 256.13 kcal/mol)
Final RHF results
------------------
Total SCF energy = -226.745019332851
One-electron energy = -545.990269841480
Two-electron energy = 202.781863200501
Total SCF energy = -226.735269014113
One-electron energy = -545.392031663856
Two-electron energy = 202.674823781677
Nuclear repulsion energy = 103.373258155412
Time for solution = 1.4s
@ -478,234 +477,234 @@ File balance: exchanges= 4 moved= 0 time= 0.0
-----------------
1
1 -20.3978
2 -20.3978
3 -11.2410
4 -11.1059
5 -1.2342
6 -1.1230
7 -0.9062
8 -0.6289
9 -0.5404
10 -0.5243
11 -0.4678
12 -0.4374
13 -0.3489
14 -0.3227
15 -0.3019
16 -0.2351
17 0.3326
18 0.3402
19 0.3654
20 0.5349
21 0.5528
22 0.5776
23 0.8365
24 0.8860
25 0.9169
26 0.9266
1 -20.3862
2 -20.3862
3 -11.2296
4 -11.0942
5 -1.2215
6 -1.1105
7 -0.8926
8 -0.6180
9 -0.5272
10 -0.5133
11 -0.4542
12 -0.4264
13 -0.3371
14 -0.3110
15 -0.2902
16 -0.2230
17 0.3407
18 0.3528
19 0.3727
20 0.5455
21 0.5630
22 0.5929
23 0.8505
24 0.8968
25 0.9318
26 0.9429
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 5 Occ=2.000000D+00 E=-1.234200D+00
MO Center= 3.5D-09, 1.7D-07, -5.1D-01, r^2= 1.3D+00
Vector 5 Occ=2.000000D+00 E=-1.221450D+00
MO Center= -3.0D-09, -6.3D-07, -5.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293091 1 O s 21 0.293091 2 O s
2 0.285701 1 O s 17 0.285701 2 O s
32 0.226808 3 C s
6 0.292487 1 O s 21 0.292487 2 O s
2 0.286547 1 O s 17 0.286547 2 O s
32 0.227000 3 C s
Vector 6 Occ=2.000000D+00 E=-1.122956D+00
MO Center= 3.1D-09, -1.5D-07, -6.1D-01, r^2= 1.6D+00
Vector 6 Occ=2.000000D+00 E=-1.110532D+00
MO Center= -8.6D-10, 5.7D-07, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.384615 1 O s 21 -0.384615 2 O s
2 0.329859 1 O s 17 -0.329859 2 O s
34 -0.190589 3 C py 1 -0.155059 1 O s
16 0.155059 2 O s
6 0.386551 1 O s 21 -0.386551 2 O s
2 0.329998 1 O s 17 -0.329998 2 O s
34 -0.190207 3 C py 1 -0.155238 1 O s
16 0.155238 2 O s
Vector 7 Occ=2.000000D+00 E=-9.061699D-01
MO Center= -1.6D-09, -7.6D-09, 8.7D-01, r^2= 1.4D+00
Vector 7 Occ=2.000000D+00 E=-8.926491D-01
MO Center= -1.4D-08, -3.5D-08, 8.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.318771 4 C s 51 0.307454 4 C s
35 0.232029 3 C pz 32 0.182250 3 C s
46 -0.179805 4 C s 6 -0.151090 1 O s
21 -0.151090 2 O s
47 0.320369 4 C s 51 0.304584 4 C s
35 0.231218 3 C pz 32 0.183650 3 C s
46 -0.179946 4 C s 6 -0.150682 1 O s
21 -0.150682 2 O s
Vector 8 Occ=2.000000D+00 E=-6.289493D-01
MO Center= 1.0D-09, 2.1D-08, 6.6D-01, r^2= 2.8D+00
Vector 8 Occ=2.000000D+00 E=-6.179889D-01
MO Center= 7.0D-11, -1.8D-07, 6.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -0.282004 4 C pz 32 0.272969 3 C s
6 -0.204691 1 O s 21 -0.204691 2 O s
36 0.197329 3 C s 51 -0.171904 4 C s
50 -0.280888 4 C pz 32 0.274531 3 C s
6 -0.204541 1 O s 21 -0.204541 2 O s
36 0.182192 3 C s 51 -0.157226 4 C s
Vector 9 Occ=2.000000D+00 E=-5.403519D-01
MO Center= 3.0D-10, -6.8D-08, 8.1D-01, r^2= 2.6D+00
Vector 9 Occ=2.000000D+00 E=-5.272200D-01
MO Center= 6.0D-10, -4.5D-07, 8.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.335870 4 C py 34 0.213445 3 C py
53 0.183627 4 C py 61 -0.184365 5 H s
63 0.184365 6 H s 5 -0.165717 1 O pz
20 0.165717 2 O pz 62 -0.150957 5 H s
64 0.150957 6 H s
49 0.334396 4 C py 34 0.215658 3 C py
61 -0.184528 5 H s 63 0.184528 6 H s
53 0.174134 4 C py 5 -0.167142 1 O pz
20 0.167142 2 O pz 62 -0.158874 5 H s
64 0.158874 6 H s
Vector 10 Occ=2.000000D+00 E=-5.243460D-01
MO Center= 8.7D-10, 1.9D-07, -5.0D-02, r^2= 2.5D+00
Vector 10 Occ=2.000000D+00 E=-5.132559D-01
MO Center= -2.2D-09, 2.0D-07, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.341520 3 C pz 4 -0.291601 1 O py
19 0.291601 2 O py 50 -0.247506 4 C pz
8 -0.215450 1 O py 23 0.215450 2 O py
6 0.179205 1 O s 21 0.179205 2 O s
54 -0.156807 4 C pz
35 0.342222 3 C pz 4 -0.290522 1 O py
19 0.290522 2 O py 50 -0.248886 4 C pz
8 -0.217077 1 O py 23 0.217076 2 O py
6 0.175297 1 O s 21 0.175297 2 O s
54 -0.161734 4 C pz
Vector 11 Occ=2.000000D+00 E=-4.677602D-01
MO Center= -1.0D-09, 1.2D-07, -3.0D-01, r^2= 1.8D+00
Vector 11 Occ=2.000000D+00 E=-4.542026D-01
MO Center= 6.8D-09, -4.4D-07, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.309223 1 O px 18 0.309223 2 O px
33 0.286439 3 C px 7 0.239088 1 O px
22 0.239088 2 O px 37 0.190417 3 C px
48 0.157129 4 C px
3 0.311020 1 O px 18 0.311020 2 O px
33 0.285167 3 C px 7 0.242257 1 O px
22 0.242257 2 O px 37 0.185043 3 C px
48 0.156161 4 C px
Vector 12 Occ=2.000000D+00 E=-4.374131D-01
MO Center= 8.0D-10, -2.7D-08, 1.2D-01, r^2= 3.0D+00
Vector 12 Occ=2.000000D+00 E=-4.263892D-01
MO Center= 9.7D-10, 2.4D-07, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.289306 3 C py 49 -0.231055 4 C py
5 -0.225193 1 O pz 20 0.225193 2 O pz
4 -0.209353 1 O py 19 -0.209353 2 O py
62 0.190037 5 H s 64 -0.190037 6 H s
9 -0.180514 1 O pz 24 0.180514 2 O pz
34 0.287216 3 C py 49 -0.232374 4 C py
5 -0.223619 1 O pz 20 0.223618 2 O pz
4 -0.209224 1 O py 19 -0.209224 2 O py
62 0.199993 5 H s 64 -0.199993 6 H s
9 -0.180880 1 O pz 24 0.180880 2 O pz
Vector 13 Occ=2.000000D+00 E=-3.488645D-01
MO Center= 3.4D-10, 2.8D-07, -5.6D-01, r^2= 2.1D+00
Vector 13 Occ=2.000000D+00 E=-3.370566D-01
MO Center= -1.9D-09, -9.9D-07, -5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.386731 1 O pz 20 0.386731 2 O pz
9 0.344040 1 O pz 24 0.344040 2 O pz
51 -0.257792 4 C s 50 0.185013 4 C pz
35 -0.173527 3 C pz
5 0.386863 1 O pz 20 0.386863 2 O pz
9 0.343805 1 O pz 24 0.343804 2 O pz
51 -0.258940 4 C s 50 0.183269 4 C pz
35 -0.172300 3 C pz
Vector 14 Occ=2.000000D+00 E=-3.226647D-01
MO Center= -1.8D-09, -4.8D-08, -7.3D-01, r^2= 1.9D+00
Vector 14 Occ=2.000000D+00 E=-3.110325D-01
MO Center= -8.2D-09, 2.2D-07, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.427673 1 O px 18 -0.427673 2 O px
7 0.395323 1 O px 22 -0.395323 2 O px
3 0.427560 1 O px 18 -0.427560 2 O px
7 0.395562 1 O px 22 -0.395562 2 O px
Vector 15 Occ=2.000000D+00 E=-3.018873D-01
MO Center= -1.2D-09, -3.9D-07, -6.7D-01, r^2= 2.0D+00
Vector 15 Occ=2.000000D+00 E=-2.902355D-01
MO Center= 3.8D-09, 1.4D-06, -6.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.350305 1 O py 19 0.350305 2 O py
8 0.322899 1 O py 23 0.322898 2 O py
5 -0.282190 1 O pz 20 0.282189 2 O pz
9 -0.228922 1 O pz 24 0.228922 2 O pz
4 0.349464 1 O py 19 0.349464 2 O py
8 0.322532 1 O py 23 0.322532 2 O py
5 -0.283391 1 O pz 20 0.283392 2 O pz
9 -0.230622 1 O pz 24 0.230622 2 O pz
Vector 16 Occ=2.000000D+00 E=-2.351261D-01
MO Center= 5.8D-09, -7.0D-08, 7.5D-01, r^2= 2.2D+00
Vector 16 Occ=2.000000D+00 E=-2.230266D-01
MO Center= 1.3D-08, 2.4D-07, 7.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.502606 4 C px 48 0.424867 4 C px
3 -0.226083 1 O px 18 -0.226083 2 O px
7 -0.222557 1 O px 22 -0.222557 2 O px
52 0.506278 4 C px 48 0.425980 4 C px
3 -0.223484 1 O px 18 -0.223484 2 O px
7 -0.220073 1 O px 22 -0.220073 2 O px
Vector 17 Occ=0.000000D+00 E= 3.325686D-01
MO Center= 8.5D-09, -1.3D-06, 1.9D+00, r^2= 3.3D+00
Vector 17 Occ=0.000000D+00 E= 3.407024D-01
MO Center= -2.0D-08, 5.5D-07, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.939037 4 C s 62 -1.569977 5 H s
64 -1.569974 6 H s 54 0.967392 4 C pz
39 0.225255 3 C pz 50 0.194507 4 C pz
51 1.992300 4 C s 62 -1.571948 5 H s
64 -1.571949 6 H s 54 0.935869 4 C pz
39 0.199554 3 C pz 50 0.197490 4 C pz
Vector 18 Occ=0.000000D+00 E= 3.402494D-01
MO Center= -1.5D-09, 4.5D-09, 2.7D-01, r^2= 2.2D+00
Vector 18 Occ=0.000000D+00 E= 3.527891D-01
MO Center= -2.5D-08, -2.4D-08, 2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.900680 3 C px 52 -0.679519 4 C px
33 0.488195 3 C px 7 -0.358152 1 O px
22 -0.358152 2 O px 3 -0.211184 1 O px
18 -0.211184 2 O px 48 -0.191420 4 C px
37 0.901922 3 C px 52 -0.680174 4 C px
33 0.489852 3 C px 7 -0.358609 1 O px
22 -0.358609 2 O px 3 -0.210093 1 O px
18 -0.210093 2 O px 48 -0.186848 4 C px
Vector 19 Occ=0.000000D+00 E= 3.653902D-01
MO Center= 2.9D-12, 1.3D-06, 1.9D+00, r^2= 3.4D+00
Vector 19 Occ=0.000000D+00 E= 3.727267D-01
MO Center= -8.3D-10, -6.6D-07, 1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.907593 4 C py 62 1.908398 5 H s
64 -1.908400 6 H s 38 -0.492141 3 C py
49 0.314289 4 C py 6 -0.207834 1 O s
21 0.207834 2 O s
53 1.934574 4 C py 62 1.923912 5 H s
64 -1.923911 6 H s 38 -0.529309 3 C py
49 0.314908 4 C py 6 -0.229430 1 O s
21 0.229430 2 O s
Vector 20 Occ=0.000000D+00 E= 5.348856D-01
MO Center= -1.0D-08, 2.2D-08, 8.4D-01, r^2= 3.4D+00
Vector 20 Occ=0.000000D+00 E= 5.455022D-01
MO Center= 1.5D-08, -1.0D-07, 9.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.593306 3 C s 54 2.288609 4 C pz
51 -2.116733 4 C s 6 -0.898709 1 O s
21 -0.898709 2 O s 39 0.670806 3 C pz
8 -0.534215 1 O py 23 0.534215 2 O py
9 -0.379400 1 O pz 24 -0.379400 2 O pz
36 4.624104 3 C s 54 2.422257 4 C pz
51 -2.271167 4 C s 39 0.854441 3 C pz
6 -0.821809 1 O s 21 -0.821808 2 O s
8 -0.488669 1 O py 23 0.488669 2 O py
9 -0.378190 1 O pz 24 -0.378190 2 O pz
Vector 21 Occ=0.000000D+00 E= 5.528450D-01
MO Center= 1.3D-08, 2.0D-07, 3.6D-01, r^2= 4.0D+00
Vector 21 Occ=0.000000D+00 E= 5.630384D-01
MO Center= -2.8D-08, -5.6D-07, 2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.306134 3 C pz 51 -3.286759 4 C s
54 2.279728 4 C pz 6 1.272387 1 O s
21 1.272388 2 O s 8 0.798791 1 O py
23 -0.798791 2 O py 36 0.764815 3 C s
35 0.301191 3 C pz 32 0.253033 3 C s
39 3.294219 3 C pz 51 -3.159802 4 C s
54 2.166035 4 C pz 6 1.329493 1 O s
21 1.329490 2 O s 8 0.834507 1 O py
23 -0.834506 2 O py 36 0.524560 3 C s
35 0.296101 3 C pz 32 0.243792 3 C s
Vector 22 Occ=0.000000D+00 E= 5.775821D-01
MO Center= 3.4D-09, -1.6D-07, 3.2D-01, r^2= 3.4D+00
Vector 22 Occ=0.000000D+00 E= 5.928789D-01
MO Center= -3.4D-09, 5.5D-07, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.878477 3 C py 6 1.548557 1 O s
21 -1.548556 2 O s 53 -1.549531 4 C py
62 -0.988288 5 H s 64 0.988288 6 H s
9 0.698150 1 O pz 24 -0.698150 2 O pz
8 0.472384 1 O py 23 0.472384 2 O py
38 2.858112 3 C py 6 1.535969 1 O s
21 -1.535971 2 O s 53 -1.539245 4 C py
62 -0.974883 5 H s 64 0.974883 6 H s
9 0.698608 1 O pz 24 -0.698608 2 O pz
8 0.475075 1 O py 23 0.475077 2 O py
Vector 23 Occ=0.000000D+00 E= 8.364730D-01
MO Center= -3.8D-10, 3.2D-09, 7.6D-01, r^2= 2.2D+00
Vector 23 Occ=0.000000D+00 E= 8.505083D-01
MO Center= -2.7D-07, -1.3D-08, 7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.820979 4 C px 37 -0.732954 3 C px
33 0.640375 3 C px 52 -0.619283 4 C px
48 0.833835 4 C px 37 -0.710392 3 C px
52 -0.638180 4 C px 33 0.624146 3 C px
Vector 24 Occ=0.000000D+00 E= 8.859680D-01
MO Center= 2.9D-08, 9.5D-08, -1.4D-01, r^2= 2.4D+00
Vector 24 Occ=0.000000D+00 E= 8.967765D-01
MO Center= 5.8D-08, -3.3D-07, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.641513 3 C pz 51 -1.573096 4 C s
32 0.925921 3 C s 36 -0.760780 3 C s
6 0.587447 1 O s 21 0.587447 2 O s
35 -0.556550 3 C pz 50 0.279175 4 C pz
61 0.259244 5 H s 63 0.259244 6 H s
39 1.676061 3 C pz 51 -1.609345 4 C s
32 0.918909 3 C s 36 -0.719998 3 C s
6 0.591761 1 O s 21 0.591761 2 O s
35 -0.556226 3 C pz 50 0.284359 4 C pz
61 0.259041 5 H s 63 0.259041 6 H s
Vector 25 Occ=0.000000D+00 E= 9.168850D-01
MO Center= -2.4D-08, 2.6D-07, 6.1D-01, r^2= 2.6D+00
Vector 25 Occ=0.000000D+00 E= 9.318065D-01
MO Center= 2.4D-07, -1.2D-06, 6.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.170001 3 C pz 36 1.068425 3 C s
47 -0.772728 4 C s 54 0.669741 4 C pz
32 -0.556860 3 C s 6 0.423521 1 O s
21 0.423520 2 O s 35 -0.398370 3 C pz
61 -0.343375 5 H s 63 -0.343375 6 H s
39 2.090468 3 C pz 36 1.010103 3 C s
47 -0.777794 4 C s 54 0.632221 4 C pz
32 -0.552971 3 C s 35 -0.408257 3 C pz
6 0.401537 1 O s 21 0.401538 2 O s
61 -0.351801 5 H s 63 -0.351801 6 H s
Vector 26 Occ=0.000000D+00 E= 9.265976D-01
MO Center= 2.8D-09, -3.3D-07, 1.0D-01, r^2= 1.9D+00
Vector 26 Occ=0.000000D+00 E= 9.428601D-01
MO Center= -3.3D-09, 1.4D-06, 1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200225 3 C py 34 -1.014375 3 C py
53 0.481630 4 C py 62 0.441037 5 H s
64 -0.441037 6 H s 6 0.388097 1 O s
21 -0.388097 2 O s 44 -0.239312 3 C dyz
4 -0.218362 1 O py 19 -0.218362 2 O py
38 1.235479 3 C py 34 -1.011753 3 C py
53 0.450767 4 C py 62 0.421724 5 H s
64 -0.421725 6 H s 6 0.399187 1 O s
21 -0.399187 2 O s 44 -0.238380 3 C dyz
4 -0.218763 1 O py 19 -0.218763 2 O py
center of mass
@ -723,12 +722,12 @@ File balance: exchanges= 4 moved= 0 time= 0.0
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 O 8 9.04 2.00 0.86 2.84 1.04 2.29 0.01
2 O 8 9.04 2.00 0.86 2.84 1.04 2.29 0.01
3 C 6 5.29 2.00 0.68 1.77 0.30 0.42 0.11
4 C 6 6.79 2.00 0.61 2.08 0.61 1.45 0.05
5 H 1 0.92 0.53 0.39
6 H 1 0.92 0.53 0.39
1 O 8 9.05 2.00 0.86 2.84 1.04 2.30 0.01
2 O 8 9.05 2.00 0.86 2.84 1.04 2.30 0.01
3 C 6 5.26 2.00 0.69 1.76 0.30 0.40 0.11
4 C 6 6.77 2.00 0.61 2.08 0.59 1.45 0.05
5 H 1 0.94 0.53 0.41
6 H 1 0.94 0.53 0.41
Multipole analysis of the density wrt the origin
------------------------------------------------
@ -739,14 +738,14 @@ File balance: exchanges= 4 moved= 0 time= 0.0
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 1.334732 0.000000 0.000000
1 0 0 1 1.317303 0.000000 0.000000
2 2 0 0 -20.839285 0.000000 0.000000
2 2 0 0 -20.834081 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -28.857448 0.000000 77.702320
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -27.297030 0.000000 96.029660
2 0 2 0 -28.990923 0.000000 77.702320
2 0 1 1 -0.000001 0.000000 0.000000
2 0 0 2 -27.677486 0.000000 96.029660
Parallel integral file used 28 records with 0 large values
@ -767,60 +766,60 @@ nuclear repulsion gradient
0.000000 -1.616633 -1.559655
weighted density gradient
0.000000 0.277973 0.215965
0.000000 -0.277973 0.215965
0.000000 0.000000 -0.158124
0.000000 0.000000 -0.125822
0.000000 0.146817 -0.073992
0.000000 -0.146817 -0.073992
0.000000 0.278441 0.215356
0.000000 -0.278441 0.215356
0.000000 0.000000 -0.143143
0.000000 0.000000 -0.146673
0.000000 0.141635 -0.070448
0.000000 -0.141634 -0.070448
kinetic energy gradient
0.000000 -23.972468 -15.597027
0.000000 23.972468 -15.597027
0.000000 0.000000 5.794066
0.000000 0.000000 18.395924
0.000000 -4.216348 3.502032
0.000000 4.216348 3.502032
0.000000 -24.028925 -15.646551
0.000000 24.028925 -15.646550
0.000000 0.000001 5.639313
0.000000 0.000000 18.699100
0.000000 -4.165742 3.477344
0.000000 4.165742 3.477344
2-electron gradient
0.000000 12.841593 8.695190
0.000000 -12.841593 8.695190
0.000000 0.000000 -3.683740
0.000000 0.000000 -9.899948
0.000000 2.516585 -1.903346
0.000000 -2.516584 -1.903346
0.000000 12.894954 8.743174
0.000000 -12.894953 8.743173
0.000000 -0.000001 -3.536954
0.000000 0.000000 -10.188439
0.000000 2.467517 -1.880477
0.000000 -2.467516 -1.880477
nuclear-cosmo charge gradient
0.000000 0.473295 0.317050
0.000000 -0.473295 0.317050
0.000000 0.000000 -0.123591
0.000000 0.000000 -0.433282
0.000000 0.016930 -0.038614
0.000000 -0.016930 -0.038613
0.000000 0.487067 0.275531
0.000000 -0.487067 0.275531
0.000000 0.000000 -0.064430
0.000000 0.000000 -0.398860
0.000000 0.029588 -0.043886
0.000000 -0.029588 -0.043886
electron-cosmo charge gradient
0.000000 -0.564924 -0.404890
0.000000 0.564924 -0.404890
0.000000 0.000000 0.183045
0.000000 0.000000 0.490262
0.000000 -0.078501 0.068236
0.000000 0.078501 0.068236
0.000000 -0.576910 -0.357391
0.000000 0.576909 -0.357391
0.000000 0.000000 0.113015
0.000000 0.000000 0.455836
0.000000 -0.087776 0.072966
0.000000 0.087776 0.072966
cosmo charge-cosmo charge gradient
0.000000 0.019009 0.008842
0.000000 -0.019009 0.008842
0.000000 0.000000 -0.003018
0.000000 0.000000 -0.013651
0.000000 0.000323 -0.000507
0.000000 -0.000323 -0.000507
0.000000 0.017391 0.007242
0.000000 -0.017391 0.007242
0.000000 0.000000 -0.007988
0.000000 0.000000 -0.004850
0.000000 0.000827 -0.000822
0.000000 -0.000827 -0.000822
total RHF gradient
0.000000 -0.026516 -0.052157
0.000000 0.026516 -0.052157
0.000000 0.000000 0.155220
0.000000 0.000000 -0.039213
0.000000 0.002439 -0.005846
0.000000 -0.002439 -0.005846
0.000000 -0.028978 -0.049927
0.000000 0.028978 -0.049927
0.000000 0.000000 0.146396
0.000000 0.000000 -0.036583
0.000000 0.002681 -0.004979
0.000000 -0.002681 -0.004979
@ -828,22 +827,22 @@ total RHF gradient
atom coordinates gradient
x y z x y z
1 o 0.000000 -2.114790 -1.410936 0.000000 -0.026516 -0.052157
2 o 0.000000 2.114790 -1.410936 0.000000 0.026516 -0.052157
3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.155220
4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.039213
5 h 0.000000 -1.752848 3.561086 0.000000 0.002439 -0.005846
6 h 0.000000 1.752848 3.561086 0.000000 -0.002439 -0.005846
1 o 0.000000 -2.114790 -1.410936 0.000000 -0.028978 -0.049927
2 o 0.000000 2.114790 -1.410936 0.000000 0.028978 -0.049927
3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.146396
4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.036583
5 h 0.000000 -1.752848 3.561086 0.000000 0.002681 -0.004979
6 h 0.000000 1.752848 3.561086 0.000000 -0.002681 -0.004979
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 0.73 |
| CPU | 0.07 | 0.72 |
----------------------------------------
| WALL | 0.08 | 0.73 |
| WALL | 0.08 | 0.77 |
----------------------------------------
Task times cpu: 2.4s wall: 3.1s
Task times cpu: 2.4s wall: 3.0s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -854,10 +853,10 @@ total RHF gradient
------------------------------
create destroy get put acc scatter gather read&inc
calls: 736 736 1.04e+04 2086 4214 0 0 0
number of processes/call 1.31e+00 1.39e+00 1.13e+00 0.00e+00 0.00e+00
bytes total: 1.72e+07 5.77e+06 4.68e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 8.67e+06 1.14e+06 2.33e+06 0.00e+00 0.00e+00 0.00e+00
calls: 696 696 9353 2017 3942 0 0 0
number of processes/call 1.32e+00 1.39e+00 1.13e+00 0.00e+00 0.00e+00
bytes total: 1.61e+07 5.47e+06 4.36e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 8.16e+06 1.09e+06 2.17e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 166648 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -867,11 +866,11 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 18 31
maximum number of blocks 21 31
current total bytes 0 0
maximum total bytes 9980968 31294720
maximum total K-bytes 9981 31295
maximum total M-bytes 10 32
maximum total bytes 9986984 32895248
maximum total K-bytes 9987 32896
maximum total M-bytes 10 33
NWChem Input Module
@ -896,19 +895,19 @@ MA usage statistics:
AUTHORS & CONTRIBUTORS
----------------------
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, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
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,
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, F. Aquino,
S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, 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. 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, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. Wong, Z. Zhang.
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang
Total times cpu: 2.4s wall: 4.2s
Total times cpu: 2.4s wall: 4.0s

601
QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out
View file

@ -74,17 +74,17 @@ task scf gradient
---------------
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem
date = Thu Aug 23 13:43:28 2012
program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem
date = Tue Mar 19 13:49:16 2013
compiled = Thu_Aug_23_13:38:11_2012
source = /home/d3y133/nwchem-dev/nwchem-trunk
nwchem branch = Development
nwchem revision = 22762:22774M
ga revision = 10078M
compiled = Tue_Mar_19_13:27:07_2013
source = /home/d3y133/nwchem-releases/nwchem-6.3
nwchem branch = 6.3
nwchem revision = 23849
ga revision = 10277
input = cosmo_h2cco2mg.nw
prefix = h2cco2mg_dat.
data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.db
data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.db
status = startup
nproc = 4
time left = -1s
@ -105,8 +105,8 @@ task scf gradient
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir
0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
@ -267,7 +267,7 @@ task scf gradient
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-trunk/QA/../src/basis/libraries/>
library file name is: </home/d3y133/nwchem-releases/nwchem-6.3/QA/../src/basis/libraries/>
@ -402,7 +402,7 @@ task scf gradient
-bem- low level = 2
-bem- high level = 3
-bem- from -octahedral-
solvent radius (ang.) = 0.000
solvent radius (ang.) = 0.500
atomic radii =
--------------
1 12.000 1.638
@ -428,17 +428,17 @@ task scf gradient
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 20, 76 ) 76
2 ( 18, 58 ) 58
3 ( 18, 58 ) 58
4 ( 12, 32 ) 32
5 ( 28, 72 ) 72
6 ( 12, 36 ) 36
7 ( 12, 36 ) 36
number of -cosmo- surface points = 120
molecular surface = 106.497 angstrom**2
molecular volume = 62.650 angstrom**3
G(cav/disp) = 1.392 kcal/mol
1 ( 20, 60 ) 60
2 ( 16, 50 ) 50
3 ( 16, 50 ) 50
4 ( 8, 20 ) 20
5 ( 20, 48 ) 48
6 ( 10, 32 ) 32
7 ( 10, 32 ) 32
number of -cosmo- surface points = 100
molecular surface = 82.171 angstrom**2
molecular volume = 47.685 angstrom**3
G(cav/disp) = 1.271 kcal/mol
...... end of -cosmo- initialization ......
@ -455,7 +455,7 @@ task scf gradient
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.movecs
use symmetry = F
symmetry adapt = F
@ -503,305 +503,306 @@ task scf gradient
COSMO gas phase
Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 49 Max. records in file = 805
Max. records in memory = 49 Max. records in file = 2209
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.075D+05 #integrals = 2.990D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 2 moved= 4 time= 0.0
File balance: exchanges= 1 moved= 1 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -426.0737989481 1.44D+00 3.56D-01 1.2
2 -426.1819998327 3.49D-01 8.43D-02 1.3
3 -426.1937022197 2.40D-02 8.05D-03 1.4
1 -426.0737989481 1.44D+00 3.56D-01 1.3
2 -426.1819998327 3.49D-01 8.43D-02 1.4
3 -426.1937022197 2.40D-02 8.05D-03 1.5
4 -426.1938268495 4.66D-04 1.25D-04 1.6
5 -426.1938268931 7.29D-06 2.44D-06 1.7
5 -426.1938268931 7.29D-06 2.44D-06 1.8
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -426.3055763370 3.25D-01 1.19D-01 1.9
2 -426.3242723827 1.46D-01 3.00D-02 2.3
3 -426.3261429617 1.00D-02 6.24D-03 2.6
4 -426.3261681118 2.48D-03 1.47D-03 2.9
5 -426.3261695214 6.37D-04 3.68D-04 3.3
6 -426.3261696004 1.63D-04 9.45D-05 3.7
7 -426.3261696668 4.24D-05 2.64D-05 4.0
1 -426.3013722370 3.04D-01 1.14D-01 1.9
2 -426.3177967361 1.39D-01 2.91D-02 2.3
3 -426.3194905668 9.20D-03 5.76D-03 2.5
4 -426.3195117189 2.21D-03 1.31D-03 2.9
5 -426.3195128453 5.48D-04 3.20D-04 3.2
6 -426.3195129204 1.35D-04 7.94D-05 3.5
7 -426.3195128920 3.38D-05 2.13D-05 3.8
COSMO solvation results
-----------------------
gas phase energy = -426.1938268931
sol phase energy = -426.3261696668
(electrostatic) solvation energy = 0.1323427737 ( 83.05 kcal/mol)
sol phase energy = -426.3195128920
(electrostatic) solvation energy = 0.1256859989 ( 78.87 kcal/mol)
Final RHF results
------------------
Total SCF energy = -426.326169666786
One-electron energy = -969.190562904842
Two-electron energy = 353.509762784664
Total SCF energy = -426.319512892013
One-electron energy = -969.025455060732
Two-electron energy = 353.464352533456
Nuclear repulsion energy = 189.800454619100
Time for solution = 3.5s
Time for solution = 3.4s
Final eigenvalues
-----------------
1
1 -48.9933
2 -20.4971
3 -20.4970
4 -11.3085
5 -11.1522
6 -3.7373
7 -2.2607
8 -2.2580
9 -2.2578
10 -1.3498
11 -1.2338
12 -0.9587
13 -0.6976
14 -0.6094
15 -0.6088
16 -0.5582
17 -0.5043
18 -0.4654
19 -0.4263
20 -0.4251
21 -0.2863
22 0.0631
23 0.1069
24 0.1190
25 0.1412
26 0.2761
27 0.2773
28 0.3246
29 0.3364
30 0.3572
31 0.4005
1 -48.9963
2 -20.4951
3 -20.4951
4 -11.3048
5 -11.1478
6 -3.7407
7 -2.2638
8 -2.2615
9 -2.2613
10 -1.3469
11 -1.2310
12 -0.9534
13 -0.6946
14 -0.6061
15 -0.6049
16 -0.5544
17 -0.5004
18 -0.4628
19 -0.4235
20 -0.4224
21 -0.2816
22 0.0604
23 0.1053
24 0.1167
25 0.1421
26 0.2729
27 0.2817
28 0.3273
29 0.3382
30 0.3529
31 0.3954
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.349815D+00
MO Center= 2.5D-09, 3.2D-08, 4.2D-02, r^2= 1.2D+00
Vector 10 Occ=2.000000D+00 E=-1.346928D+00
MO Center= -2.7D-09, -7.3D-08, 3.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.317799 2 O s 40 0.317799 3 O s
21 0.285836 2 O s 36 0.285836 3 O s
51 0.214340 4 C s
25 0.317498 2 O s 40 0.317498 3 O s
21 0.286361 2 O s 36 0.286361 3 O s
51 0.214095 4 C s
Vector 11 Occ=2.000000D+00 E=-1.233831D+00
MO Center= 2.9D-09, -2.8D-08, -2.4D-02, r^2= 1.5D+00
Vector 11 Occ=2.000000D+00 E=-1.230987D+00
MO Center= -2.4D-09, 6.8D-08, -2.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.401765 2 O s 40 -0.401765 3 O s
21 0.330724 2 O s 36 -0.330724 3 O s
53 -0.178575 4 C py 20 -0.156522 2 O s
35 0.156522 3 O s
25 0.402691 2 O s 40 -0.402691 3 O s
21 0.330950 2 O s 36 -0.330950 3 O s
53 -0.178072 4 C py 20 -0.156626 2 O s
35 0.156626 3 O s
Vector 12 Occ=2.000000D+00 E=-9.587304D-01
MO Center= -4.5D-09, 1.1D-09, 1.4D+00, r^2= 1.3D+00
Vector 12 Occ=2.000000D+00 E=-9.534499D-01
MO Center= -3.6D-10, -3.6D-09, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.327427 5 C s 66 0.315433 5 C s
54 0.230854 4 C pz 51 0.213483 4 C s
65 -0.175742 5 C s
70 0.327055 5 C s 66 0.316051 5 C s
54 0.230270 4 C pz 51 0.215173 4 C s
65 -0.175670 5 C s
Vector 13 Occ=2.000000D+00 E=-6.975984D-01
MO Center= 4.4D-09, 2.7D-08, 8.0D-01, r^2= 3.0D+00
Vector 13 Occ=2.000000D+00 E=-6.945807D-01
MO Center= 3.3D-11, -4.0D-08, 7.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.259078 4 C s 25 0.238697 2 O s
40 0.238697 3 O s 23 -0.207361 2 O py
38 0.207361 3 O py 55 -0.200936 4 C s
69 0.197309 5 C pz
51 -0.258590 4 C s 25 0.238230 2 O s
40 0.238230 3 O s 23 -0.209624 2 O py
38 0.209624 3 O py 55 -0.193611 4 C s
69 0.194007 5 C pz
Vector 14 Occ=2.000000D+00 E=-6.094048D-01
MO Center= 8.9D-10, 5.1D-07, 9.3D-01, r^2= 2.6D+00
Vector 14 Occ=2.000000D+00 E=-6.060818D-01
MO Center= 1.3D-10, -7.8D-07, 9.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.303513 4 C pz 69 -0.282012 5 C pz
23 -0.256928 2 O py 38 0.256928 3 O py
27 -0.181114 2 O py 42 0.181115 3 O py
54 0.302178 4 C pz 69 -0.283161 5 C pz
23 -0.255306 2 O py 38 0.255306 3 O py
27 -0.180564 2 O py 42 0.180564 3 O py
Vector 15 Occ=2.000000D+00 E=-6.087986D-01
MO Center= 1.8D-09, -5.0D-07, 6.6D-01, r^2= 2.7D+00
Vector 15 Occ=2.000000D+00 E=-6.048520D-01
MO Center= -6.3D-10, 7.7D-07, 6.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.288789 4 C py 24 -0.259840 2 O pz
39 0.259840 3 O pz 68 0.247303 5 C py
28 -0.180865 2 O pz 43 0.180865 3 O pz
53 0.291287 4 C py 24 -0.262345 2 O pz
39 0.262345 3 O pz 68 0.242953 5 C py
28 -0.183089 2 O pz 43 0.183089 3 O pz
Vector 16 Occ=2.000000D+00 E=-5.582041D-01
MO Center= 5.6D-09, 3.5D-08, 1.7D-01, r^2= 1.8D+00
Vector 16 Occ=2.000000D+00 E=-5.544427D-01
MO Center= 2.2D-09, -5.4D-08, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.335382 2 O px 37 0.335382 3 O px
52 0.275855 4 C px 26 0.243943 2 O px
41 0.243943 3 O px
22 0.336797 2 O px 37 0.336797 3 O px
52 0.274498 4 C px 26 0.244787 2 O px
41 0.244787 3 O px
Vector 17 Occ=2.000000D+00 E=-5.043021D-01
MO Center= 2.1D-09, -6.0D-09, 1.4D+00, r^2= 2.8D+00
Vector 17 Occ=2.000000D+00 E=-5.003898D-01
MO Center= -5.1D-10, 4.8D-08, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.339998 5 C py 80 -0.204518 6 H s
82 0.204518 7 H s 53 -0.194192 4 C py
81 -0.182267 6 H s 83 0.182267 7 H s
24 0.171440 2 O pz 39 -0.171440 3 O pz
72 0.169484 5 C py 23 0.167846 2 O py
68 0.342856 5 C py 80 -0.206488 6 H s
82 0.206488 7 H s 53 -0.189773 4 C py
81 -0.187905 6 H s 83 0.187905 7 H s
23 0.167497 2 O py 24 0.167111 2 O pz
38 0.167497 3 O py 39 -0.167111 3 O pz
Vector 18 Occ=2.000000D+00 E=-4.653645D-01
MO Center= -3.1D-09, 3.6D-08, 2.3D-01, r^2= 2.3D+00
Vector 18 Occ=2.000000D+00 E=-4.627527D-01
MO Center= 7.4D-10, -6.6D-08, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.365063 2 O pz 39 0.365063 3 O pz
28 0.287730 2 O pz 43 0.287730 3 O pz
69 0.236505 5 C pz 54 -0.228986 4 C pz
6 -0.191249 1 Mg s
24 0.363792 2 O pz 39 0.363792 3 O pz
28 0.284636 2 O pz 43 0.284636 3 O pz
69 0.237260 5 C pz 54 -0.229916 4 C pz
6 -0.198352 1 Mg s
Vector 19 Occ=2.000000D+00 E=-4.262500D-01
MO Center= -5.2D-08, -2.0D-08, -1.2D-01, r^2= 1.9D+00
Vector 19 Occ=2.000000D+00 E=-4.234767D-01
MO Center= 1.6D-08, 5.7D-08, -1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.436501 2 O px 37 -0.436501 3 O px
26 0.375327 2 O px 41 -0.375327 3 O px
22 0.436675 2 O px 37 -0.436675 3 O px
26 0.374536 2 O px 41 -0.374536 3 O px
Vector 20 Occ=2.000000D+00 E=-4.250628D-01
MO Center= 4.6D-08, -6.9D-08, -2.0D-02, r^2= 2.2D+00
Vector 20 Occ=2.000000D+00 E=-4.224128D-01
MO Center= -1.2D-08, 1.6D-07, -1.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.370954 2 O py 38 0.370954 3 O py
27 0.331200 2 O py 42 0.331200 3 O py
24 -0.250206 2 O pz 39 0.250206 3 O pz
28 -0.199650 2 O pz 43 0.199650 3 O pz
23 0.370595 2 O py 38 0.370595 3 O py
27 0.330399 2 O py 42 0.330399 3 O py
24 -0.250753 2 O pz 39 0.250753 3 O pz
28 -0.199063 2 O pz 43 0.199063 3 O pz
Vector 21 Occ=2.000000D+00 E=-2.863205D-01
MO Center= 2.3D-08, -1.1D-08, 1.3D+00, r^2= 2.1D+00
Vector 21 Occ=2.000000D+00 E=-2.816430D-01
MO Center= 3.0D-10, 1.2D-08, 1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.438371 5 C px 67 0.422581 5 C px
52 0.220844 4 C px 22 -0.209364 2 O px
37 -0.209364 3 O px 26 -0.197266 2 O px
41 -0.197266 3 O px
71 0.438902 5 C px 67 0.423306 5 C px
52 0.223934 4 C px 22 -0.206934 2 O px
37 -0.206934 3 O px 26 -0.194624 2 O px
41 -0.194624 3 O px
Vector 22 Occ=0.000000D+00 E= 6.313557D-02
MO Center= 4.1D-07, 1.7D-07, -2.8D+00, r^2= 5.3D+00
Vector 22 Occ=0.000000D+00 E= 6.040303D-02
MO Center= -2.6D-07, -3.7D-08, -2.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.143684 1 Mg s 13 -0.433491 1 Mg pz
2 -0.183776 1 Mg s
10 1.134836 1 Mg s 13 -0.430605 1 Mg pz
2 -0.183257 1 Mg s
Vector 23 Occ=0.000000D+00 E= 1.069455D-01
MO Center= -1.4D-07, 5.6D-09, -1.7D+00, r^2= 9.3D+00
Vector 23 Occ=0.000000D+00 E= 1.052686D-01
MO Center= 4.2D-08, -2.0D-09, -1.7D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.129817 1 Mg px 56 -0.156543 4 C px
11 1.124559 1 Mg px 56 -0.157121 4 C px
Vector 24 Occ=0.000000D+00 E= 1.189758D-01
MO Center= 1.1D-08, -4.0D-08, -1.8D+00, r^2= 9.7D+00
Vector 24 Occ=0.000000D+00 E= 1.167394D-01
MO Center= -6.8D-09, 3.8D-08, -1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.218978 1 Mg py 8 -0.212866 1 Mg py
12 1.213286 1 Mg py 8 -0.201645 1 Mg py
Vector 25 Occ=0.000000D+00 E= 1.411661D-01
MO Center= -2.5D-07, -1.1D-07, -8.1D-01, r^2= 1.0D+01
Vector 25 Occ=0.000000D+00 E= 1.420890D-01
MO Center= 2.0D-07, -4.0D-09, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.376037 1 Mg pz 10 1.106452 1 Mg s
55 -0.481398 4 C s 6 -0.426777 1 Mg s
70 -0.323142 5 C s 9 -0.271200 1 Mg pz
25 -0.227159 2 O s 40 -0.227159 3 O s
58 0.170665 4 C pz
13 1.377406 1 Mg pz 10 1.092822 1 Mg s
55 -0.490068 4 C s 6 -0.415596 1 Mg s
70 -0.315841 5 C s 9 -0.266611 1 Mg pz
25 -0.226720 2 O s 40 -0.226720 3 O s
58 0.173876 4 C pz
Vector 26 Occ=0.000000D+00 E= 2.761233D-01
MO Center= 4.8D-07, 6.3D-08, -2.4D+00, r^2= 4.9D+00
Vector 26 Occ=0.000000D+00 E= 2.729059D-01
MO Center= -1.5D-07, -2.8D-08, -2.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.502966 1 Mg s 6 1.454872 1 Mg s
9 -0.668070 1 Mg pz 13 0.362835 1 Mg pz
14 0.203169 1 Mg dxx 58 -0.192004 4 C pz
10 -1.519553 1 Mg s 6 1.463277 1 Mg s
9 -0.661857 1 Mg pz 13 0.354064 1 Mg pz
14 0.202246 1 Mg dxx 58 -0.200390 4 C pz
17 0.153604 1 Mg dyy
Vector 27 Occ=0.000000D+00 E= 2.773158D-01
MO Center= -3.0D-07, -2.3D-09, 9.9D-01, r^2= 2.4D+00
Vector 27 Occ=0.000000D+00 E= 2.817385D-01
MO Center= 3.4D-08, -9.4D-09, 9.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.839188 4 C px 71 -0.700869 5 C px
52 0.488148 4 C px 26 -0.300396 2 O px
41 -0.300396 3 O px 67 -0.242537 5 C px
7 -0.197900 1 Mg px 22 -0.189440 2 O px
37 -0.189440 3 O px 11 0.161776 1 Mg px
56 0.835719 4 C px 71 -0.700701 5 C px
52 0.489099 4 C px 26 -0.297741 2 O px
41 -0.297741 3 O px 67 -0.241465 5 C px
7 -0.216490 1 Mg px 22 -0.187241 2 O px
37 -0.187241 3 O px 11 0.172763 1 Mg px
Vector 28 Occ=0.000000D+00 E= 3.245872D-01
MO Center= 3.6D-09, -9.4D-08, 2.5D+00, r^2= 3.8D+00
Vector 28 Occ=0.000000D+00 E= 3.273184D-01
MO Center= -2.8D-09, 3.6D-07, 2.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.058982 5 C s 81 -1.569573 6 H s
83 -1.569573 7 H s 73 0.882915 5 C pz
13 0.220378 1 Mg pz 69 0.209084 5 C pz
55 0.182176 4 C s
70 2.084015 5 C s 81 -1.569645 6 H s
83 -1.569645 7 H s 73 0.867439 5 C pz
69 0.209596 5 C pz 13 0.206645 1 Mg pz
55 0.157573 4 C s
Vector 29 Occ=0.000000D+00 E= 3.364436D-01
MO Center= 4.3D-09, 9.0D-08, 2.0D+00, r^2= 5.3D+00
Vector 29 Occ=0.000000D+00 E= 3.381506D-01
MO Center= -3.6D-09, -3.8D-07, 1.8D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.677913 6 H s 83 -1.677913 7 H s
72 1.632443 5 C py 8 0.520680 1 Mg py
12 -0.303887 1 Mg py 68 0.281781 5 C py
57 -0.273348 4 C py 53 0.169564 4 C py
81 1.648383 6 H s 83 -1.648382 7 H s
72 1.606960 5 C py 8 0.581807 1 Mg py
12 -0.341806 1 Mg py 68 0.276468 5 C py
57 -0.273638 4 C py 53 0.169441 4 C py
Vector 30 Occ=0.000000D+00 E= 3.571725D-01
MO Center= -6.6D-08, 2.0D-08, -1.6D+00, r^2= 4.3D+00
Vector 30 Occ=0.000000D+00 E= 3.528651D-01
MO Center= 3.1D-08, -1.0D-08, -1.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.409619 1 Mg px 11 -0.827724 1 Mg px
3 -0.271444 1 Mg px 16 -0.183228 1 Mg dxz
7 1.410498 1 Mg px 11 -0.833166 1 Mg px
3 -0.271097 1 Mg px 16 -0.163968 1 Mg dxz
Vector 31 Occ=0.000000D+00 E= 4.005471D-01
MO Center= 4.7D-08, -1.4D-08, -1.4D+00, r^2= 6.3D+00
Vector 31 Occ=0.000000D+00 E= 3.953955D-01
MO Center= -2.6D-08, -8.9D-09, -1.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.272249 1 Mg py 72 -0.809198 5 C py
81 -0.782787 6 H s 83 0.782787 7 H s
12 -0.762208 1 Mg py 18 -0.633030 1 Mg dyz
57 0.425276 4 C py 25 0.262242 2 O s
40 -0.262242 3 O s 4 -0.223708 1 Mg py
8 1.246385 1 Mg py 72 -0.877261 5 C py
81 -0.854496 6 H s 83 0.854496 7 H s
12 -0.754717 1 Mg py 18 -0.637053 1 Mg dyz
57 0.425761 4 C py 25 0.252174 2 O s
40 -0.252174 3 O s 4 -0.218768 1 Mg py
Vector 32 Occ=0.000000D+00 E= 4.620585D-01
MO Center= -5.7D-08, 6.9D-09, -1.4D+00, r^2= 4.3D+00
Vector 32 Occ=0.000000D+00 E= 4.566548D-01
MO Center= 4.5D-08, -4.2D-09, -1.5D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.014363 1 Mg pz 55 0.903372 4 C s
14 0.734290 1 Mg dxx 13 -0.714665 1 Mg pz
70 -0.669799 5 C s 6 0.652437 1 Mg s
10 -0.597350 1 Mg s 19 -0.428408 1 Mg dzz
73 0.321618 5 C pz 25 -0.181910 2 O s
9 1.009267 1 Mg pz 14 0.749187 1 Mg dxx
55 0.750108 4 C s 13 -0.718996 1 Mg pz
6 0.641983 1 Mg s 10 -0.593457 1 Mg s
70 -0.581398 5 C s 19 -0.414689 1 Mg dzz
73 0.225689 5 C pz 81 0.196497 6 H s
Vector 33 Occ=0.000000D+00 E= 4.965730D-01
MO Center= -3.9D-09, -3.4D-09, 1.6D+00, r^2= 4.0D+00
Vector 33 Occ=0.000000D+00 E= 4.994657D-01
MO Center= 4.3D-09, -6.6D-09, 1.5D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.267316 4 C s 70 -2.920577 5 C s
73 2.621765 5 C pz 58 1.653335 4 C pz
25 -0.592454 2 O s 40 -0.592454 3 O s
17 0.303759 1 Mg dyy 27 -0.304991 2 O py
42 0.304991 3 O py 28 -0.267409 2 O pz
55 4.220523 4 C s 70 -2.855134 5 C s
73 2.578866 5 C pz 58 1.599453 4 C pz
25 -0.608633 2 O s 40 -0.608633 3 O s
17 0.359131 1 Mg dyy 27 -0.307838 2 O py
42 0.307838 3 O py 9 0.279106 1 Mg pz
Vector 34 Occ=0.000000D+00 E= 5.276190D-01
MO Center= -4.2D-08, -2.6D-08, -1.6D+00, r^2= 2.8D+00
Vector 34 Occ=0.000000D+00 E= 5.225807D-01
MO Center= 2.3D-08, 9.3D-09, -1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.839566 1 Mg dxy 26 0.183607 2 O px
41 -0.183607 3 O px
15 1.840020 1 Mg dxy 26 0.184904 2 O px
41 -0.184904 3 O px
center of mass
@ -819,13 +820,13 @@ File balance: exchanges= 2 moved= 4 time= 0.0
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 Mg 12 10.51 2.00 2.00 5.98 0.18 0.19 0.02 0.05 0.09
1 Mg 12 10.54 2.00 2.00 5.98 0.19 0.20 0.02 0.05 0.09
2 O 8 8.97 2.00 0.86 2.88 1.07 2.14 0.02
3 O 8 8.97 2.00 0.86 2.88 1.07 2.14 0.02
4 C 6 5.10 2.00 0.68 1.81 0.25 0.25 0.12
5 C 6 6.74 2.00 0.62 2.07 0.63 1.37 0.06
6 H 1 0.85 0.52 0.33
7 H 1 0.85 0.52 0.33
4 C 6 5.07 2.00 0.68 1.80 0.24 0.23 0.12
5 C 6 6.73 2.00 0.62 2.07 0.62 1.37 0.06
6 H 1 0.86 0.52 0.34
7 H 1 0.86 0.52 0.34
Multipole analysis of the density wrt the origin
------------------------------------------------
@ -836,17 +837,17 @@ File balance: exchanges= 2 moved= 4 time= 0.0
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 -5.348168 0.000000 0.000000
1 0 0 1 -5.297141 0.000000 0.000000
2 2 0 0 -22.488235 0.000000 0.000000
2 2 0 0 -22.507756 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 -0.000001 0.000000 0.000000
2 0 2 0 -29.315123 0.000000 77.702320
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -8.059284 0.000000 243.895748
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -29.331256 0.000000 77.702320
2 0 1 1 -0.000001 0.000000 0.000000
2 0 0 2 -8.267054 0.000000 243.895748
Parallel integral file used 70 records with 0 large values
Parallel integral file used 71 records with 0 large values
NWChem Gradients Module
-----------------------
@ -865,67 +866,67 @@ nuclear repulsion gradient
0.000000 -1.659115 -1.746625
weighted density gradient
0.000000 0.000000 0.011782
0.000000 0.237475 0.129258
0.000000 -0.237475 0.129258
0.000000 0.000000 0.068387
0.000000 0.000000 -0.171728
0.000000 0.164309 -0.083478
0.000000 -0.164309 -0.083478
0.000000 0.000000 0.014276
0.000000 0.237794 0.127186
0.000000 -0.237794 0.127186
0.000000 0.000000 0.078834
0.000000 0.000000 -0.183526
0.000000 0.162192 -0.081978
0.000000 -0.162191 -0.081978
kinetic energy gradient
0.000000 0.000000 -34.540159
0.000000 -32.450060 -1.615640
0.000000 32.450060 -1.615640
0.000000 0.000000 5.936350
-0.000001 0.000000 23.633581
0.000000 -4.787158 4.100753
0.000000 4.787158 4.100753
0.000000 0.000000 -34.589291
0.000000 -32.470308 -1.573996
0.000000 32.470307 -1.573996
0.000000 0.000001 5.694556
0.000000 0.000000 23.857360
0.000000 -4.766856 4.092683
0.000000 4.766856 4.092683
2-electron gradient
0.000000 0.000000 15.758946
0.000000 16.414648 1.117398
0.000000 -16.414647 1.117398
0.000000 0.000000 -0.002104
0.000001 0.000000 -13.430235
0.000000 2.979852 -2.280702
0.000000 -2.979852 -2.280702
0.000000 0.000000 15.806833
0.000000 16.433548 1.076660
0.000000 -16.433548 1.076660
0.000000 -0.000001 0.224824
0.000000 0.000000 -13.637879
0.000000 2.960471 -2.273549
0.000000 -2.960470 -2.273549
nuclear-cosmo charge gradient
0.000000 0.000000 -0.540993
0.000000 0.229794 0.333337
0.000000 -0.229794 0.333337
0.000000 0.000000 0.084319
0.000000 0.000000 -0.205547
0.000000 0.001125 -0.002227
0.000000 -0.001125 -0.002227
0.000000 0.000000 -0.453149
0.000000 0.202282 0.254733
0.000000 -0.202282 0.254733
0.000000 0.000000 0.158498
0.000000 0.000000 -0.207998
0.000000 0.004422 -0.003409
0.000000 -0.004422 -0.003409
electron-cosmo charge gradient
0.000000 0.000000 0.617996
0.000000 -0.223181 -0.383397
0.000000 0.223181 -0.383397
0.000000 0.000000 -0.093102
0.000000 0.000000 0.221953
0.000000 -0.016081 0.009974
0.000000 0.016081 0.009974
0.000000 0.000000 0.518487
0.000000 -0.198391 -0.296891
0.000000 0.198391 -0.296891
0.000000 0.000000 -0.164301
0.000000 0.000000 0.217441
0.000000 -0.018586 0.011078
0.000000 0.018586 0.011078
cosmo charge-cosmo charge gradient
0.000000 0.000000 -0.021382
0.000000 -0.002200 0.010497
0.000000 0.002200 0.010497
0.000000 0.000000 0.001719
0.000000 0.000000 -0.001390
0.000000 -0.000032 0.000029
0.000000 0.000032 0.000029
0.000000 0.000000 -0.010184
0.000000 -0.001008 0.004920
0.000000 0.001008 0.004920
0.000000 0.000000 -0.007496
0.000000 0.000000 0.007800
0.000000 0.000037 0.000020
0.000000 -0.000037 0.000020
total RHF gradient
0.000000 0.000000 0.052437
0.000000 -0.006743 -0.034400
0.000000 0.006743 -0.034400
0.000000 0.000000 0.032483
0.000000 0.000000 -0.011567
0.000000 0.001130 -0.002276
0.000000 -0.001130 -0.002276
0.000000 0.000000 0.053218
0.000000 -0.009299 -0.033242
0.000000 0.009299 -0.033242
0.000000 0.000000 0.021829
0.000000 0.000000 -0.005005
0.000000 0.000794 -0.001779
0.000000 -0.000794 -0.001779
@ -933,23 +934,23 @@ total RHF gradient
atom coordinates gradient
x y z x y z
1 mg 0.000000 0.000000 -2.966741 0.000000 0.000000 0.052437
2 o 0.000000 -2.114790 -0.224240 0.000000 -0.006743 -0.034400
3 o 0.000000 2.114790 -0.224240 0.000000 0.006743 -0.034400
4 c 0.000000 0.000000 1.218908 0.000000 0.000000 0.032483
5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.011567
6 h 0.000000 -1.752848 4.747782 0.000000 0.001130 -0.002276
7 h 0.000000 1.752848 4.747782 0.000000 -0.001130 -0.002276
1 mg 0.000000 0.000000 -2.966741 0.000000 0.000000 0.053218
2 o 0.000000 -2.114790 -0.224240 0.000000 -0.009299 -0.033242
3 o 0.000000 2.114790 -0.224240 0.000000 0.009299 -0.033242
4 c 0.000000 0.000000 1.218908 0.000000 0.000000 0.021829
5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.005005
6 h 0.000000 -1.752848 4.747782 0.000000 0.000794 -0.001779
7 h 0.000000 1.752848 4.747782 0.000000 -0.000794 -0.001779
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 2.97 |
| CPU | 0.15 | 3.05 |
----------------------------------------
| WALL | 0.15 | 2.98 |
| WALL | 0.15 | 3.07 |
----------------------------------------
Task times cpu: 7.1s wall: 7.9s
Task times cpu: 7.0s wall: 8.0s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -960,9 +961,9 @@ total RHF gradient
------------------------------
create destroy get put acc scatter gather read&inc
calls: 776 776 3.18e+04 2704 7764 0 0 0
number of processes/call 1.18e+00 1.36e+00 1.09e+00 0.00e+00 0.00e+00
bytes total: 3.44e+07 1.42e+07 8.22e+06 0.00e+00 0.00e+00 0.00e+00
calls: 776 776 3.06e+04 2702 7764 0 0 0
number of processes/call 1.14e+00 1.36e+00 1.09e+00 0.00e+00 0.00e+00
bytes total: 3.43e+07 1.42e+07 8.22e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.33e+07 2.38e+06 4.50e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 294824 bytes
MA_summarize_allocated_blocks: starting scan ...
@ -973,11 +974,11 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 18 31
maximum number of blocks 21 31
current total bytes 0 0
maximum total bytes 25717336 31327736
maximum total K-bytes 25718 31328
maximum total M-bytes 26 32
maximum total bytes 25724120 32931440
maximum total K-bytes 25725 32932
maximum total M-bytes 26 33
NWChem Input Module
@ -1002,19 +1003,19 @@ MA usage statistics:
AUTHORS & CONTRIBUTORS
----------------------
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, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
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,
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, F. Aquino,
S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, 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. 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, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. Wong, Z. Zhang.
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang
Total times cpu: 7.1s wall: 9.0s
Total times cpu: 7.0s wall: 9.1s

648
QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out
View file

@ -82,17 +82,17 @@ task scf gradient
---------------
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem
date = Thu Aug 23 13:43:37 2012
program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem
date = Tue Mar 19 13:49:25 2013
compiled = Thu_Aug_23_13:38:11_2012
source = /home/d3y133/nwchem-dev/nwchem-trunk
nwchem branch = Development
nwchem revision = 22762:22774M
ga revision = 10078M
compiled = Tue_Mar_19_13:27:07_2013
source = /home/d3y133/nwchem-releases/nwchem-6.3
nwchem branch = 6.3
nwchem revision = 23849
ga revision = 10277
input = cosmo_h2cco2mg_ecp.nw
prefix = h2cco2mg_dat.
data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.db
data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.db
status = startup
nproc = 4
time left = -1s
@ -113,8 +113,8 @@ task scf gradient
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir
0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
@ -275,7 +275,7 @@ task scf gradient
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-trunk/QA/../src/basis/libraries/>
library file name is: </home/d3y133/nwchem-releases/nwchem-6.3/QA/../src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
@ -361,7 +361,7 @@ task scf gradient
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-trunk/QA/../src/basis/libraries/>
library file name is: </home/d3y133/nwchem-releases/nwchem-6.3/QA/../src/basis/libraries/>
**** WARNING Zero Coefficient **** on atom " mg"
@ -412,7 +412,7 @@ task scf gradient
-bem- low level = 2
-bem- high level = 3
-bem- from -octahedral-
solvent radius (ang.) = 0.000
solvent radius (ang.) = 0.500
atomic radii =
--------------
1 2.000 1.638
@ -438,17 +438,17 @@ task scf gradient
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 20, 76 ) 76
2 ( 18, 58 ) 58
3 ( 18, 58 ) 58
4 ( 12, 32 ) 32
5 ( 28, 72 ) 72
6 ( 12, 36 ) 36
7 ( 12, 36 ) 36
number of -cosmo- surface points = 120
molecular surface = 106.497 angstrom**2
molecular volume = 62.650 angstrom**3
G(cav/disp) = 1.392 kcal/mol
1 ( 20, 60 ) 60
2 ( 16, 50 ) 50
3 ( 16, 50 ) 50
4 ( 8, 20 ) 20
5 ( 20, 48 ) 48
6 ( 10, 32 ) 32
7 ( 10, 32 ) 32
number of -cosmo- surface points = 100
molecular surface = 82.171 angstrom**2
molecular volume = 47.685 angstrom**3
G(cav/disp) = 1.271 kcal/mol
...... end of -cosmo- initialization ......
@ -465,7 +465,7 @@ task scf gradient
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.movecs
use symmetry = F
symmetry adapt = F
@ -499,7 +499,7 @@ task scf gradient
LUMO = -0.133298
Starting SCF solution at 1.2s
Starting SCF solution at 1.3s
@ -513,9 +513,9 @@ task scf gradient
COSMO gas phase
Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 19 Max. records in file = 805
Max. records in memory = 19 Max. records in file = 2209
No. of bits per label = 8 No. of bits per value = 64
@ -527,37 +527,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -109.0401915094 1.41D+00 3.81D-01 0.4
2 -109.1463436348 3.31D-01 9.20D-02 0.4
1 -109.0401915094 1.41D+00 3.81D-01 0.5
2 -109.1463436348 3.31D-01 9.20D-02 0.5
3 -109.1576020904 2.36D-02 7.87D-03 0.5
4 -109.1577439140 5.36D-04 1.17D-04 0.6
5 -109.1577439694 9.65D-06 3.47D-06 0.6
5 -109.1577439694 9.65D-06 3.47D-06 0.7
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -109.2812592702 2.98D-01 1.32D-01 0.7
2 -109.3025178891 1.28D-01 3.04D-02 0.9
3 -109.3040534453 8.94D-03 4.10D-03 1.0
4 -109.3040736037 2.08D-03 9.73D-04 1.2
5 -109.3040746775 5.22D-04 2.44D-04 1.4
6 -109.3040747235 1.31D-04 6.11D-05 1.5
7 -109.3040747749 3.33D-05 1.69D-05 1.6
1 -109.2762808350 2.80D-01 1.26D-01 0.7
2 -109.2952592403 1.22D-01 2.88D-02 0.9
3 -109.2966514023 8.17D-03 3.96D-03 1.0
4 -109.2966683553 1.83D-03 9.09D-04 1.2
5 -109.2966691786 4.46D-04 2.22D-04 1.3
6 -109.2966692316 1.09D-04 5.56D-05 1.4
7 -109.2966692026 2.67D-05 1.43D-05 1.6
COSMO solvation results
-----------------------
gas phase energy = -109.1577439694
sol phase energy = -109.3040747749
(electrostatic) solvation energy = 0.1463308056 ( 91.82 kcal/mol)
sol phase energy = -109.2966692026
(electrostatic) solvation energy = 0.1389252332 ( 87.18 kcal/mol)
Final RHF results
------------------
Total SCF energy = -109.304074774929
One-electron energy = -344.407911357326
Two-electron energy = 141.480890640060
Total SCF energy = -109.296669202573
One-electron energy = -344.187037153259
Two-electron energy = 141.415746376836
Nuclear repulsion energy = 92.684226606071
Time for solution = 1.4s
@ -567,289 +567,289 @@ File balance: exchanges= 0 moved= 0 time= 0.0
-----------------
1
1 -11.3162
2 -11.1590
3 -1.3781
4 -1.2580
5 -0.9660
6 -0.7015
7 -0.6159
8 -0.6144
9 -0.5676
10 -0.5098
11 -0.4769
12 -0.4369
13 -0.4318
14 -0.2911
15 0.0526
16 0.0726
17 0.0768
18 0.1152
19 0.2149
20 0.2309
21 0.2393
22 0.2439
23 0.2498
24 0.2693
1 -11.3128
2 -11.1548
3 -1.3757
4 -1.2555
5 -0.9609
6 -0.6988
7 -0.6124
8 -0.6113
9 -0.5642
10 -0.5061
11 -0.4747
12 -0.4346
13 -0.4293
14 -0.2866
15 0.0500
16 0.0712
17 0.0752
18 0.1158
19 0.2133
20 0.2333
21 0.2409
22 0.2449
23 0.2511
24 0.2655
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 3 Occ=2.000000D+00 E=-1.378084D+00
MO Center= 4.0D-10, -3.0D-08, 3.5D-02, r^2= 1.2D+00
Vector 3 Occ=2.000000D+00 E=-1.375670D+00
MO Center= -2.4D-10, 2.5D-08, 3.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -0.282222 2 O s 21 -0.282222 3 O s
9 0.269272 2 O s 20 0.269272 3 O s
32 -0.205984 4 C s
10 -0.282242 2 O s 21 -0.282242 3 O s
9 0.269617 2 O s 20 0.269617 3 O s
32 -0.205563 4 C s
Vector 4 Occ=2.000000D+00 E=-1.257989D+00
MO Center= 3.0D-10, 2.6D-08, -2.5D-02, r^2= 1.5D+00
Vector 4 Occ=2.000000D+00 E=-1.255508D+00
MO Center= 1.2D-10, -2.3D-08, -2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.361421 2 O s 21 -0.361421 3 O s
9 -0.310422 2 O s 20 0.310422 3 O s
34 -0.182879 4 C py
10 0.362471 2 O s 21 -0.362471 3 O s
9 -0.310564 2 O s 20 0.310564 3 O s
34 -0.182210 4 C py
Vector 5 Occ=2.000000D+00 E=-9.659726D-01
MO Center= -7.7D-10, -2.6D-09, 1.4D+00, r^2= 1.3D+00
Vector 5 Occ=2.000000D+00 E=-9.609332D-01
MO Center= -3.8D-09, 3.0D-09, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.317900 5 C s 51 0.284872 5 C s
35 0.226879 4 C pz 32 0.219758 4 C s
46 -0.175033 5 C s
47 0.318517 5 C s 51 0.284043 5 C s
35 0.226068 4 C pz 32 0.221507 4 C s
46 -0.174937 5 C s
Vector 6 Occ=2.000000D+00 E=-7.015016D-01
MO Center= 2.8D-09, -2.3D-08, 8.2D-01, r^2= 3.1D+00
Vector 6 Occ=2.000000D+00 E=-6.988425D-01
MO Center= 3.9D-10, 1.5D-08, 8.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.261045 4 C s 10 -0.236338 2 O s
21 -0.236338 3 O s 50 -0.200273 5 C pz
36 0.192238 4 C s 12 0.188818 2 O py
23 -0.188818 3 O py
32 0.260529 4 C s 10 -0.236785 2 O s
21 -0.236785 3 O s 50 -0.196769 5 C pz
12 0.190991 2 O py 23 -0.190991 3 O py
36 0.184489 4 C s
Vector 7 Occ=2.000000D+00 E=-6.159228D-01
MO Center= 4.3D-10, -1.1D-07, 6.1D-01, r^2= 2.7D+00
Vector 7 Occ=2.000000D+00 E=-6.124421D-01
MO Center= 9.0D-10, 1.8D-07, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.305736 4 C py 13 -0.261271 2 O pz
24 0.261271 3 O pz 49 0.242045 5 C py
16 -0.198499 2 O pz 27 0.198499 3 O pz
34 0.308410 4 C py 13 -0.263912 2 O pz
24 0.263912 3 O pz 49 0.237397 5 C py
16 -0.201365 2 O pz 27 0.201365 3 O pz
Vector 8 Occ=2.000000D+00 E=-6.143810D-01
MO Center= 4.8D-10, 9.9D-08, 8.9D-01, r^2= 2.7D+00
Vector 8 Occ=2.000000D+00 E=-6.113347D-01
MO Center= -1.4D-09, -1.6D-07, 9.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.302971 4 C pz 50 -0.273745 5 C pz
12 -0.252194 2 O py 23 0.252194 3 O py
15 -0.181633 2 O py 26 0.181633 3 O py
51 -0.162219 5 C s
35 0.301128 4 C pz 50 -0.274893 5 C pz
12 -0.250581 2 O py 23 0.250581 3 O py
15 -0.181189 2 O py 26 0.181189 3 O py
51 -0.160460 5 C s
Vector 9 Occ=2.000000D+00 E=-5.675893D-01
MO Center= 1.4D-08, -3.5D-08, 1.8D-01, r^2= 1.8D+00
Vector 9 Occ=2.000000D+00 E=-5.641721D-01
MO Center= 4.1D-09, 2.5D-08, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.326581 2 O px 22 0.326581 3 O px
33 0.281320 4 C px 14 0.248244 2 O px
25 0.248244 3 O px 37 0.155410 4 C px
11 0.327987 2 O px 22 0.327987 3 O px
33 0.279854 4 C px 14 0.249785 2 O px
25 0.249785 3 O px 37 0.151158 4 C px
Vector 10 Occ=2.000000D+00 E=-5.097698D-01
MO Center= 7.6D-10, 9.5D-09, 1.5D+00, r^2= 2.8D+00
Vector 10 Occ=2.000000D+00 E=-5.061281D-01
MO Center= 7.9D-10, -1.4D-08, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.346509 5 C py 61 -0.206997 6 H s
63 0.206997 7 H s 34 -0.196500 4 C py
53 0.176259 5 C py 62 -0.175026 6 H s
64 0.175026 7 H s 13 0.168488 2 O pz
24 -0.168488 3 O pz 12 0.153649 2 O py
49 0.349460 5 C py 61 -0.209003 6 H s
63 0.209003 7 H s 34 -0.191637 4 C py
62 -0.181180 6 H s 64 0.181180 7 H s
53 0.171339 5 C py 13 0.164129 2 O pz
24 -0.164129 3 O pz 12 0.153235 2 O py
Vector 11 Occ=2.000000D+00 E=-4.769189D-01
MO Center= 2.8D-09, -3.4D-08, 2.6D-01, r^2= 2.4D+00
Vector 11 Occ=2.000000D+00 E=-4.746582D-01
MO Center= -2.8D-09, 3.1D-08, 2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.353298 2 O pz 24 0.353298 3 O pz
16 0.283136 2 O pz 27 0.283136 3 O pz
50 0.240785 5 C pz 35 -0.238018 4 C pz
1 -0.199110 1 Mg s
13 0.351687 2 O pz 24 0.351687 3 O pz
16 0.280564 2 O pz 27 0.280564 3 O pz
50 0.241750 5 C pz 35 -0.239047 4 C pz
1 -0.203476 1 Mg s
Vector 12 Occ=2.000000D+00 E=-4.369185D-01
MO Center= 1.6D-08, 2.3D-08, -1.1D-01, r^2= 2.0D+00
Vector 12 Occ=2.000000D+00 E=-4.345729D-01
MO Center= -2.3D-08, -1.8D-08, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.424313 2 O px 22 -0.424313 3 O px
14 0.363222 2 O px 25 -0.363222 3 O px
11 0.424528 2 O px 22 -0.424528 3 O px
14 0.363020 2 O px 25 -0.363020 3 O px
Vector 13 Occ=2.000000D+00 E=-4.318301D-01
MO Center= -1.1D-08, 7.2D-08, 5.4D-03, r^2= 2.3D+00
Vector 13 Occ=2.000000D+00 E=-4.293252D-01
MO Center= 2.1D-08, -6.0D-08, 5.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.365600 2 O py 23 0.365600 3 O py
15 0.316881 2 O py 26 0.316881 3 O py
13 -0.232385 2 O pz 24 0.232385 3 O pz
16 -0.208937 2 O pz 27 0.208937 3 O pz
12 0.365424 2 O py 23 0.365424 3 O py
15 0.317005 2 O py 26 0.317005 3 O py
13 -0.232645 2 O pz 24 0.232645 3 O pz
16 -0.208848 2 O pz 27 0.208848 3 O pz
Vector 14 Occ=2.000000D+00 E=-2.910551D-01
MO Center= 9.7D-09, 8.4D-09, 1.3D+00, r^2= 2.1D+00
Vector 14 Occ=2.000000D+00 E=-2.866201D-01
MO Center= 1.1D-08, -5.6D-09, 1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.436305 5 C px 48 0.419708 5 C px
33 0.231393 4 C px 14 -0.209782 2 O px
25 -0.209782 3 O px 11 -0.207633 2 O px
22 -0.207633 3 O px
52 0.436589 5 C px 48 0.420368 5 C px
33 0.234549 4 C px 14 -0.207452 2 O px
25 -0.207452 3 O px 11 -0.205360 2 O px
22 -0.205360 3 O px
Vector 15 Occ=0.000000D+00 E= 5.259746D-02
MO Center= 1.4D-07, -1.4D-07, -3.2D+00, r^2= 6.3D+00
Vector 15 Occ=0.000000D+00 E= 5.003898D-02
MO Center= 2.1D-07, -1.2D-08, -3.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.920162 1 Mg s 8 -0.780639 1 Mg pz
19 0.231468 2 O pz 30 0.231468 3 O pz
1 0.196930 1 Mg s 51 -0.196275 5 C s
39 0.162100 4 C pz
2 0.918696 1 Mg s 8 -0.763284 1 Mg pz
19 0.224305 2 O pz 30 0.224305 3 O pz
1 0.203949 1 Mg s 51 -0.200232 5 C s
39 0.167288 4 C pz
Vector 16 Occ=0.000000D+00 E= 7.264847D-02
MO Center= -9.0D-08, -1.1D-08, -2.0D+00, r^2= 1.4D+01
Vector 16 Occ=0.000000D+00 E= 7.123788D-02
MO Center= -2.0D-07, 5.0D-09, -2.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.249504 1 Mg px 17 -0.186585 2 O px
28 -0.186585 3 O px
6 1.244753 1 Mg px 17 -0.188974 2 O px
28 -0.188974 3 O px
Vector 17 Occ=0.000000D+00 E= 7.678980D-02
MO Center= 1.1D-08, 8.0D-08, -2.2D+00, r^2= 1.4D+01
Vector 17 Occ=0.000000D+00 E= 7.519325D-02
MO Center= 4.6D-09, 3.8D-08, -2.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.465719 1 Mg py 18 -0.374095 2 O py
29 -0.374095 3 O py
7 1.462046 1 Mg py 18 -0.379046 2 O py
29 -0.379046 3 O py
Vector 18 Occ=0.000000D+00 E= 1.151779D-01
MO Center= -7.8D-09, -2.5D-08, -6.3D-01, r^2= 1.2D+01
Vector 18 Occ=0.000000D+00 E= 1.157670D-01
MO Center= -2.3D-08, 3.4D-08, -7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.096435 1 Mg pz 2 0.796063 1 Mg s
51 -0.350559 5 C s 5 -0.248038 1 Mg pz
36 -0.211731 4 C s 10 -0.192963 2 O s
21 -0.192963 3 O s 1 0.165803 1 Mg s
8 1.121544 1 Mg pz 2 0.749775 1 Mg s
51 -0.338156 5 C s 5 -0.259862 1 Mg pz
36 -0.201726 4 C s 10 -0.190864 2 O s
21 -0.190864 3 O s 1 0.179043 1 Mg s
Vector 19 Occ=0.000000D+00 E= 2.148926D-01
MO Center= 4.5D-08, -3.5D-07, -1.5D+00, r^2= 8.6D+00
Vector 19 Occ=0.000000D+00 E= 2.133263D-01
MO Center= 8.5D-08, 2.2D-07, -1.5D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.873897 1 Mg s 5 0.820386 1 Mg pz
18 -0.579523 2 O py 29 0.579523 3 O py
8 -0.576451 1 Mg pz 1 -0.482747 1 Mg s
19 0.364219 2 O pz 30 0.364219 3 O pz
2 0.903150 1 Mg s 5 0.811798 1 Mg pz
18 -0.587794 2 O py 29 0.587794 3 O py
8 -0.549542 1 Mg pz 1 -0.480411 1 Mg s
19 0.364687 2 O pz 30 0.364687 3 O pz
Vector 20 Occ=0.000000D+00 E= 2.308904D-01
MO Center= 1.5D-08, 3.8D-07, 4.6D-01, r^2= 9.7D+00
Vector 20 Occ=0.000000D+00 E= 2.333319D-01
MO Center= -8.4D-08, -2.7D-07, 4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.933852 2 O py 29 0.933852 3 O py
19 -0.781372 2 O pz 30 0.781372 3 O pz
38 -0.372285 4 C py 7 -0.356841 1 Mg py
53 -0.265490 5 C py 15 -0.261264 2 O py
26 -0.261264 3 O py
18 0.932416 2 O py 29 0.932416 3 O py
19 -0.755352 2 O pz 30 0.755352 3 O pz
38 -0.368049 4 C py 7 -0.318824 1 Mg py
53 -0.268502 5 C py 15 -0.262128 2 O py
26 -0.262128 3 O py
Vector 21 Occ=0.000000D+00 E= 2.393346D-01
MO Center= 1.1D-08, -3.4D-07, 1.0D-01, r^2= 7.6D+00
Vector 21 Occ=0.000000D+00 E= 2.408620D-01
MO Center= -1.1D-07, 2.3D-07, -3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.881274 4 C px 17 0.871398 2 O px
28 0.871398 3 O px 6 -0.734128 1 Mg px
52 0.420918 5 C px 33 -0.370055 4 C px
17 -0.858221 2 O px 28 -0.858222 3 O px
37 0.855142 4 C px 6 0.801774 1 Mg px
52 -0.406391 5 C px 33 0.353682 4 C px
Vector 22 Occ=0.000000D+00 E= 2.439226D-01
MO Center= -1.3D-08, -2.6D-07, -4.7D-01, r^2= 9.1D+00
Vector 22 Occ=0.000000D+00 E= 2.449420D-01
MO Center= 4.1D-08, 7.0D-08, -4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.152099 4 C s 19 -0.925441 2 O pz
30 -0.925441 3 O pz 2 -0.874224 1 Mg s
18 -0.793569 2 O py 29 0.793569 3 O py
51 0.671899 5 C s 39 -0.322392 4 C pz
5 -0.316312 1 Mg pz 8 0.291588 1 Mg pz
36 1.169336 4 C s 19 -0.929102 2 O pz
30 -0.929102 3 O pz 2 -0.906828 1 Mg s
18 -0.790616 2 O py 29 0.790616 3 O py
51 0.671818 5 C s 5 -0.340088 1 Mg pz
39 -0.332756 4 C pz 8 0.282680 1 Mg pz
Vector 23 Occ=0.000000D+00 E= 2.498476D-01
MO Center= -1.2D-08, 2.4D-07, -1.2D-01, r^2= 8.5D+00
Vector 23 Occ=0.000000D+00 E= 2.511439D-01
MO Center= 1.1D-07, -1.1D-07, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.176391 2 O px 28 -1.176391 3 O px
14 -0.302422 2 O px 25 0.302422 3 O px
17 1.176563 2 O px 28 -1.176563 3 O px
14 -0.302769 2 O px 25 0.302769 3 O px
Vector 24 Occ=0.000000D+00 E= 2.692776D-01
MO Center= -4.8D-08, 5.0D-08, -1.2D+00, r^2= 6.1D+00
Vector 24 Occ=0.000000D+00 E= 2.654993D-01
MO Center= -9.1D-09, -8.5D-08, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.517636 1 Mg px 17 -0.478096 2 O px
28 -0.478096 3 O px 6 -0.467722 1 Mg px
52 0.180571 5 C px
3 1.529147 1 Mg px 6 -0.482680 1 Mg px
17 -0.474320 2 O px 28 -0.474320 3 O px
37 0.157985 4 C px
Vector 25 Occ=0.000000D+00 E= 2.710063D-01
MO Center= -1.6D-08, 2.5D-07, -8.4D-01, r^2= 1.1D+01
Vector 25 Occ=0.000000D+00 E= 2.691505D-01
MO Center= -2.8D-08, -3.4D-08, -9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.164252 1 Mg py 18 -1.069083 2 O py
29 -1.069083 3 O py 19 -0.897190 2 O pz
30 0.897190 3 O pz 53 -0.688565 5 C py
62 -0.511391 6 H s 64 0.511391 7 H s
10 -0.350240 2 O s 21 0.350240 3 O s
7 1.191512 1 Mg py 18 -1.068648 2 O py
29 -1.068648 3 O py 19 -0.846840 2 O pz
30 0.846840 3 O pz 53 -0.651047 5 C py
62 -0.476266 6 H s 64 0.476266 7 H s
4 -0.374401 1 Mg py 10 -0.355304 2 O s
Vector 26 Occ=0.000000D+00 E= 2.857771D-01
MO Center= -5.9D-09, 5.9D-08, 2.3D-01, r^2= 5.4D+00
Vector 26 Occ=0.000000D+00 E= 2.882259D-01
MO Center= 3.0D-08, -4.2D-08, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.592290 1 Mg px 17 -0.575314 2 O px
28 -0.575314 3 O px 52 0.538875 5 C px
37 -0.418403 4 C px 14 0.398281 2 O px
25 0.398281 3 O px 33 -0.321022 4 C px
11 0.231528 2 O px 22 0.231528 3 O px
17 0.599495 2 O px 28 0.599495 3 O px
52 -0.575585 5 C px 6 -0.494991 1 Mg px
37 0.444418 4 C px 14 -0.393960 2 O px
25 -0.393960 3 O px 33 0.341359 4 C px
48 -0.229937 5 C px 11 -0.227690 2 O px
Vector 27 Occ=0.000000D+00 E= 3.180211D-01
MO Center= -3.0D-08, 2.5D-08, 8.3D-01, r^2= 8.2D+00
Vector 27 Occ=0.000000D+00 E= 3.181339D-01
MO Center= -2.5D-08, 6.7D-10, 6.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.195199 1 Mg pz 54 1.187456 5 C pz
62 -1.169545 6 H s 64 -1.169545 7 H s
39 0.972198 4 C pz 51 0.627554 5 C s
2 0.563822 1 Mg s 36 0.313637 4 C s
8 -0.211221 1 Mg pz 50 0.190003 5 C pz
5 1.254126 1 Mg pz 54 1.160949 5 C pz
62 -1.108671 6 H s 64 -1.108671 7 H s
39 1.000411 4 C pz 51 0.557766 5 C s
2 0.528926 1 Mg s 36 0.310223 4 C s
8 -0.233981 1 Mg pz 16 0.199045 2 O pz
Vector 28 Occ=0.000000D+00 E= 3.488813D-01
MO Center= -5.9D-10, 2.1D-08, -6.0D-01, r^2= 8.4D+00
Vector 28 Occ=0.000000D+00 E= 3.460400D-01
MO Center= -2.8D-10, -3.0D-08, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.940344 1 Mg py 19 -1.044493 2 O pz
30 1.044493 3 O pz 53 -0.799373 5 C py
62 -0.673758 6 H s 64 0.673758 7 H s
18 -0.519336 2 O py 29 -0.519336 3 O py
7 -0.295528 1 Mg py 10 0.225158 2 O s
4 1.937879 1 Mg py 19 -1.117011 2 O pz
30 1.117011 3 O pz 53 -0.817841 5 C py
62 -0.679187 6 H s 64 0.679187 7 H s
18 -0.540448 2 O py 29 -0.540448 3 O py
7 -0.257733 1 Mg py 10 0.203914 2 O s
Vector 29 Occ=0.000000D+00 E= 3.728988D-01
MO Center= -1.2D-08, 3.1D-07, 5.6D-01, r^2= 9.0D+00
Vector 29 Occ=0.000000D+00 E= 3.719424D-01
MO Center= -1.0D-08, -1.9D-09, 7.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.710146 5 C s 5 -1.338200 1 Mg pz
39 -1.265331 4 C pz 62 -1.203912 6 H s
64 -1.203912 7 H s 36 -0.815054 4 C s
19 0.534215 2 O pz 30 0.534216 3 O pz
8 0.475574 1 Mg pz 1 -0.276797 1 Mg s
51 2.700778 5 C s 5 -1.290963 1 Mg pz
62 -1.262204 6 H s 64 -1.262204 7 H s
39 -1.195552 4 C pz 36 -0.758547 4 C s
19 0.534425 2 O pz 30 0.534425 3 O pz
8 0.472944 1 Mg pz 1 -0.275274 1 Mg s
Vector 30 Occ=0.000000D+00 E= 3.764988D-01
MO Center= -6.2D-11, -3.1D-07, 1.4D+00, r^2= 7.0D+00
Vector 30 Occ=0.000000D+00 E= 3.795009D-01
MO Center= 2.6D-09, -5.8D-09, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.580062 6 H s 64 -1.580061 7 H s
19 -1.348175 2 O pz 30 1.348175 3 O pz
53 1.220591 5 C py 4 0.868981 1 Mg py
18 -0.569912 2 O py 29 -0.569912 3 O py
7 0.389960 1 Mg py 38 -0.221180 4 C py
62 1.600195 6 H s 64 -1.600195 7 H s
19 -1.350867 2 O pz 30 1.350867 3 O pz
53 1.243870 5 C py 4 0.866229 1 Mg py
18 -0.548929 2 O py 29 -0.548929 3 O py
7 0.382176 1 Mg py 38 -0.253989 4 C py
Vector 31 Occ=0.000000D+00 E= 5.042610D-01
MO Center= -2.0D-09, -1.8D-09, 1.4D+00, r^2= 3.9D+00
Vector 31 Occ=0.000000D+00 E= 5.071314D-01
MO Center= -9.5D-12, 1.9D-09, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.209808 4 C s 54 2.535993 5 C pz
51 -2.466096 5 C s 39 1.300137 4 C pz
5 -0.519443 1 Mg pz 16 -0.463911 2 O pz
27 -0.463911 3 O pz 62 -0.366567 6 H s
64 -0.366567 7 H s 10 -0.287323 2 O s
36 4.219980 4 C s 54 2.564344 5 C pz
51 -2.504560 5 C s 39 1.347530 4 C pz
5 -0.494023 1 Mg pz 16 -0.459597 2 O pz
27 -0.459597 3 O pz 62 -0.367968 6 H s
64 -0.367968 7 H s 10 -0.283236 2 O s
center of mass
@ -867,13 +867,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 Mg 2 0.33 0.21 0.00 0.14 -0.01
1 Mg 2 0.35 0.21 0.00 0.15 -0.01
2 O 6 6.90 0.83 1.02 2.75 2.17 0.13
3 O 6 6.90 0.83 1.02 2.75 2.17 0.13
4 C 6 5.51 2.00 0.68 1.85 0.33 0.48 0.18
5 C 6 6.67 2.00 0.62 2.07 0.60 1.32 0.06
6 H 1 0.84 0.52 0.32
7 H 1 0.84 0.52 0.32
4 C 6 5.50 2.00 0.68 1.85 0.32 0.47 0.18
5 C 6 6.65 2.00 0.62 2.07 0.60 1.31 0.06
6 H 1 0.85 0.52 0.32
7 H 1 0.85 0.52 0.32
Multipole analysis of the density wrt the origin
------------------------------------------------
@ -884,17 +884,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 -5.419703 0.000000 30.564370
1 0 0 1 -5.378828 0.000000 30.564370
2 2 0 0 -21.227630 0.000000 0.000000
2 2 0 0 -21.243703 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -29.833227 0.000000 59.812978
2 0 2 0 -29.862580 0.000000 59.812978
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -5.739137 0.000000 155.679086
2 0 0 2 -5.928424 0.000000 155.679086
Parallel integral file used 26 records with 0 large values
Parallel integral file used 27 records with 0 large values
NWChem Gradients Module
-----------------------
@ -913,67 +913,67 @@ nuclear repulsion gradient
0.000000 -1.598609 -1.470769
weighted density gradient
0.000000 0.000000 0.040912
0.000000 0.314852 0.145444
0.000000 -0.314852 0.145444
0.000000 0.000000 0.006006
0.000000 0.000000 -0.167299
0.000000 0.166072 -0.085253
0.000000 -0.166072 -0.085253
0.000000 0.000000 0.040799
0.000000 0.315195 0.143566
0.000000 -0.315195 0.143566
0.000000 0.000000 0.019184
0.000000 0.000000 -0.179465
0.000000 0.163942 -0.083825
0.000000 -0.163942 -0.083825
kinetic energy gradient
0.000000 0.000000 -2.790983
0.000000 -17.163461 -9.303678
0.000000 17.163461 -9.303678
0.000000 0.000000 -3.116597
0.000000 0.000000 17.704354
0.000000 -4.303637 3.405291
0.000000 4.303637 3.405291
0.000000 0.000000 -2.783829
0.000000 -17.178584 -9.281243
0.000000 17.178584 -9.281243
0.000000 0.000000 -3.322712
0.000000 0.000000 17.867767
0.000000 -4.287777 3.400630
0.000000 4.287777 3.400630
2-electron gradient
0.000000 0.000000 0.152593
0.000000 8.718946 4.927557
0.000000 -8.718946 4.927557
0.000000 0.000000 3.597267
0.000000 0.000000 -9.887484
0.000000 2.554878 -1.858745
0.000000 -2.554878 -1.858745
0.000000 0.000000 0.147144
0.000000 8.732593 4.906480
0.000000 -8.732593 4.906480
0.000000 0.000000 3.784825
0.000000 0.000000 -10.034971
0.000000 2.539994 -1.854978
0.000000 -2.539994 -1.854978
nuclear-cosmo charge gradient
0.000000 0.000000 -0.603270
0.000000 0.144062 0.303584
0.000000 -0.144062 0.303584
0.000000 0.000000 0.128819
0.000000 0.000000 -0.127642
0.000000 -0.000326 -0.002538
0.000000 0.000326 -0.002538
0.000000 0.000000 -0.512146
0.000000 0.143175 0.242212
0.000000 -0.143175 0.242212
0.000000 0.000000 0.157006
0.000000 0.000000 -0.124448
0.000000 0.002326 -0.002418
0.000000 -0.002326 -0.002418
electron-cosmo charge gradient
0.000000 0.000000 0.690633
0.000000 -0.134056 -0.355570
0.000000 0.134056 -0.355570
0.000000 0.000000 -0.139250
0.000000 0.000000 0.139558
0.000000 -0.014568 0.010099
0.000000 0.014568 0.010099
0.000000 0.000000 0.587590
0.000000 -0.136133 -0.286671
0.000000 0.136133 -0.286671
0.000000 0.000000 -0.164081
0.000000 0.000000 0.129889
0.000000 -0.016510 0.009972
0.000000 0.016510 0.009972
cosmo charge-cosmo charge gradient
0.000000 0.000000 -0.020974
0.000000 -0.002203 0.010490
0.000000 0.002203 0.010490
0.000000 0.000000 0.001597
0.000000 0.000000 -0.001698
0.000000 -0.000036 0.000048
0.000000 0.000036 0.000048
0.000000 0.000000 -0.009981
0.000000 -0.001190 0.004927
0.000000 0.001190 0.004927
0.000000 0.000000 -0.006772
0.000000 0.000000 0.006855
0.000000 0.000016 0.000023
0.000000 -0.000016 0.000023
total RHF gradient
0.000000 0.000000 0.068404
0.000000 -0.007425 -0.029959
0.000000 0.007425 -0.029959
0.000000 0.000000 0.003253
0.000000 0.000000 -0.008006
0.000000 0.000991 -0.001866
0.000000 -0.000991 -0.001866
0.000000 0.000000 0.069071
0.000000 -0.010509 -0.028517
0.000000 0.010509 -0.028517
0.000000 0.000000 -0.007139
0.000000 0.000000 -0.002167
0.000000 0.000599 -0.001365
0.000000 -0.000599 -0.001365
@ -981,23 +981,23 @@ total RHF gradient
atom coordinates gradient
x y z x y z
1 mg 0.000000 0.000000 -2.966741 0.000000 0.000000 0.068404
2 o 0.000000 -2.114790 -0.224240 0.000000 -0.007425 -0.029959
3 o 0.000000 2.114790 -0.224240 0.000000 0.007425 -0.029959
4 c 0.000000 0.000000 1.218908 0.000000 0.000000 0.003253
5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.008006
6 h 0.000000 -1.752848 4.747782 0.000000 0.000991 -0.001866
7 h 0.000000 1.752848 4.747782 0.000000 -0.000991 -0.001866
1 mg 0.000000 0.000000 -2.966741 0.000000 0.000000 0.069071
2 o 0.000000 -2.114790 -0.224240 0.000000 -0.010509 -0.028517
3 o 0.000000 2.114790 -0.224240 0.000000 0.010509 -0.028517
4 c 0.000000 0.000000 1.218908 0.000000 0.000000 -0.007139
5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.002167
6 h 0.000000 -1.752848 4.747782 0.000000 0.000599 -0.001365
7 h 0.000000 1.752848 4.747782 0.000000 -0.000599 -0.001365
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.11 | 0.89 |
| CPU | 0.11 | 0.94 |
----------------------------------------
| WALL | 0.11 | 0.92 |
| WALL | 0.11 | 0.96 |
----------------------------------------
Task times cpu: 2.6s wall: 3.3s
Task times cpu: 2.6s wall: 3.4s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -1008,10 +1008,10 @@ total RHF gradient
------------------------------
create destroy get put acc scatter gather read&inc
calls: 751 751 1.48e+04 2072 4235 0 0 0
number of processes/call 1.24e+00 1.39e+00 1.14e+00 0.00e+00 0.00e+00
bytes total: 1.76e+07 5.83e+06 4.66e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 8.91e+06 1.15e+06 2.34e+06 0.00e+00 0.00e+00 0.00e+00
calls: 729 729 1.37e+04 2044 4201 0 0 0
number of processes/call 1.25e+00 1.40e+00 1.14e+00 0.00e+00 0.00e+00
bytes total: 1.73e+07 5.74e+06 4.57e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 8.77e+06 1.13e+06 2.30e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 163384 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -1021,11 +1021,11 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 39 31
maximum number of blocks 41 31
current total bytes 0 0
maximum total bytes 10016976 31276632
maximum total K-bytes 10017 31277
maximum total M-bytes 11 32
maximum total bytes 10023760 32875328
maximum total K-bytes 10024 32876
maximum total M-bytes 11 33
NWChem Input Module
@ -1050,19 +1050,19 @@ MA usage statistics:
AUTHORS & CONTRIBUTORS
----------------------
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, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
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,
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, F. Aquino,
S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, 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. 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, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. Wong, Z. Zhang.
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang
Total times cpu: 2.7s wall: 4.4s
Total times cpu: 2.6s wall: 4.5s

23599
QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out
View file

File diff suppressed because it is too large Load diff

245
QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out
View file

@ -48,8 +48,8 @@ task dft property
Northwest Computational Chemistry Package (NWChem) 6.1.1
--------------------------------------------------------
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
Environmental Molecular Sciences Laboratory
@ -82,17 +82,17 @@ task dft property
---------------
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem
date = Thu Aug 23 13:42:45 2012
program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem
date = Wed Mar 20 15:01:42 2013
compiled = Thu_Aug_23_13:38:11_2012
source = /home/d3y133/nwchem-dev/nwchem-trunk
nwchem branch = Development
nwchem revision = 22762:22774M
ga revision = 10078M
compiled = Wed_Mar_20_14:44:54_2013
source = /home/d3y133/nwchem-releases/nwchem-6.3
nwchem branch = 6.3
nwchem revision = 23861
ga revision = 10285
input = cosmo_h2o_dft.nw
prefix = cosmo_h2o_dft.
data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/cosmo_h2o_dft.db
data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/cosmo_h2o_dft.db
status = startup
nproc = 4
time left = -1s
@ -113,8 +113,8 @@ task dft property
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir
0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
@ -192,7 +192,7 @@ task dft property
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-trunk/QA/../src/basis/libraries/>
library file name is: </home/d3y133/nwchem-releases/nwchem-6.3/QA/../src/basis/libraries/>
xc_inp: hfexch multiplicative factor not found.
NWChem Property Module
@ -222,7 +222,7 @@ task dft property
-bem- low level = 2
-bem- high level = 3
-bem- from -octahedral-
solvent radius (ang.) = 0.000
solvent radius (ang.) = 0.500
atomic radii =
--------------
1 1.000 1.300
@ -240,13 +240,13 @@ task dft property
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 18, 56 ) 56
2 ( 26, 87 ) 87
3 ( 17, 56 ) 56
number of -cosmo- surface points = 61
molecular surface = 43.851 angstrom**2
molecular volume = 22.540 angstrom**3
G(cav/disp) = 1.079 kcal/mol
1 ( 17, 50 ) 50
2 ( 25, 80 ) 80
3 ( 16, 48 ) 48
number of -cosmo- surface points = 58
molecular surface = 39.495 angstrom**2
molecular volume = 20.367 angstrom**3
G(cav/disp) = 1.057 kcal/mol
...... end of -cosmo- initialization ......
@ -319,39 +319,40 @@ task dft property
Time prior to 1st pass: 0.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.11 13106029
Heap Space remaining (MW): 13.11 13105773
Stack Space remaining (MW): 13.11 13107011
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -75.9504799104 -8.51D+01 2.93D-02 3.18D-01 0.0
d= 0,ls=0.0,diis 2 -75.9768470171 -2.64D-02 1.00D-02 9.03D-02 0.0
d= 0,ls=0.0,diis 2 -75.9768470171 -2.64D-02 1.00D-02 9.03D-02 0.1
d= 0,ls=0.0,diis 3 -75.9847782865 -7.93D-03 1.82D-03 9.54D-04 0.1
d= 0,ls=0.0,diis 4 -75.9849420290 -1.64D-04 3.64D-04 2.14D-05 0.1
d= 0,ls=0.0,diis 5 -75.9849470684 -5.04D-06 6.65D-05 4.82D-07 0.1
Resetting Diis
d= 0,ls=0.0,diis 6 -75.9849472001 -1.32D-07 6.19D-06 4.10D-09 0.1
d= 0,ls=0.0,diis 7 -75.9849472013 -1.20D-09 2.02D-06 1.87D-10 0.1
d= 0,ls=0.0,diis 7 -75.9849472013 -1.20D-09 1.24D-06 1.87D-10 0.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 13.11 13106029
Heap Space remaining (MW): 13.11 13105517
Stack Space remaining (MW): 13.11 13107011
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -75.9995010990 -1.46D-02 5.78D-03 4.12D-03 0.1
d= 0,ls=0.0,diis 2 -76.0005993386 -1.10D-03 2.36D-03 8.40D-04 0.1
d= 0,ls=0.0,diis 3 -76.0007715940 -1.72D-04 1.11D-03 1.47D-04 0.1
d= 0,ls=0.0,diis 4 -76.0008048948 -3.33D-05 2.78D-04 4.54D-06 0.1
d= 0,ls=0.0,diis 5 -76.0008064229 -1.53D-06 3.54D-05 1.04D-07 0.1
d= 0,ls=0.0,diis 6 -76.0008064577 -3.49D-08 5.67D-06 2.78D-09 0.2
d= 0,ls=0.0,diis 1 -75.9994249283 -1.45D-02 5.77D-03 4.09D-03 0.1
d= 0,ls=0.0,diis 2 -76.0005158627 -1.09D-03 2.35D-03 8.33D-04 0.1
d= 0,ls=0.0,diis 3 -76.0006865125 -1.71D-04 1.11D-03 1.45D-04 0.1
d= 0,ls=0.0,diis 4 -76.0007195413 -3.30D-05 2.78D-04 4.52D-06 0.2
d= 0,ls=0.0,diis 5 -76.0007210634 -1.52D-06 3.53D-05 1.03D-07 0.2
d= 0,ls=0.0,diis 6 -76.0007210979 -3.45D-08 5.66D-06 2.76D-09 0.2
Total DFT energy = -76.000806457723
One electron energy = -123.127601687400
Coulomb energy = 46.859827986281
Exchange-Corr. energy = -8.958771127849
Total DFT energy = -76.000721097914
One electron energy = -123.129745765648
Coulomb energy = 46.859607805545
Exchange-Corr. energy = -8.958765102801
Nuclear repulsion energy = 9.162801653904
Numeric. integr. density = 0.000000000000
@ -363,120 +364,120 @@ task dft property
-----------------------
gas phase energy = -75.9849472013
sol phase energy = -76.0008064577
(electrostatic) solvation energy = 0.0158592564 ( 9.95 kcal/mol)
sol phase energy = -76.0007210979
(electrostatic) solvation energy = 0.0157738966 ( 9.90 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.055075D+01
Vector 1 Occ=2.000000D+00 E=-2.055101D+01
MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.995763 2 O s
Vector 2 Occ=2.000000D+00 E=-1.341239D+00
Vector 2 Occ=2.000000D+00 E=-1.341516D+00
MO Center= -4.3D-01, -1.5D+00, 2.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.493102 2 O s 4 0.471249 2 O s
3 -0.214697 2 O s
8 0.493050 2 O s 4 0.471245 2 O s
3 -0.214691 2 O s
Vector 3 Occ=2.000000D+00 E=-7.205544D-01
Vector 3 Occ=2.000000D+00 E=-7.208590D-01
MO Center= -4.2D-01, -1.5D+00, 2.6D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.361252 2 O pz 5 -0.324343 2 O px
1 -0.255805 1 H s 12 0.254069 3 H s
11 0.202548 2 O pz 9 -0.181613 2 O px
6 0.151924 2 O py
7 0.361176 2 O pz 5 -0.324365 2 O px
1 -0.255804 1 H s 12 0.254128 3 H s
11 0.202450 2 O pz 9 -0.181681 2 O px
6 0.151904 2 O py
Vector 4 Occ=2.000000D+00 E=-5.505305D-01
Vector 4 Occ=2.000000D+00 E=-5.507668D-01
MO Center= -5.9D-01, -1.7D+00, 2.6D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.444055 2 O py 10 0.344121 2 O py
5 0.333779 2 O px 9 0.258339 2 O px
8 -0.255080 2 O s
6 0.444000 2 O py 10 0.344066 2 O py
5 0.333805 2 O px 9 0.258370 2 O px
8 -0.255160 2 O s
Vector 5 Occ=2.000000D+00 E=-4.996588D-01
Vector 5 Occ=2.000000D+00 E=-4.998683D-01
MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.428515 2 O pz 11 0.349681 2 O pz
6 -0.344978 2 O py 5 0.315663 2 O px
10 -0.281832 2 O py 9 0.257931 2 O px
7 0.428616 2 O pz 11 0.349636 2 O pz
6 -0.344998 2 O py 5 0.315622 2 O px
10 -0.281815 2 O py 9 0.257884 2 O px
Vector 6 Occ=0.000000D+00 E= 2.283323D-01
Vector 6 Occ=0.000000D+00 E= 2.279864D-01
MO Center= -1.5D-01, -1.1D+00, 2.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.189221 2 O s 13 -1.002069 3 H s
2 -0.989893 1 H s 10 0.341259 2 O py
9 0.253050 2 O px 6 0.152674 2 O py
8 1.189198 2 O s 13 -1.003868 3 H s
2 -0.988057 1 H s 10 0.341555 2 O py
9 0.252391 2 O px 6 0.152935 2 O py
Vector 7 Occ=0.000000D+00 E= 3.274051D-01
Vector 7 Occ=0.000000D+00 E= 3.271292D-01
MO Center= -1.2D-01, -1.1D+00, 2.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.373297 1 H s 13 -1.350847 3 H s
11 0.594240 2 O pz 9 -0.532449 2 O px
10 0.250487 2 O py 7 0.235449 2 O pz
5 -0.210469 2 O px
2 1.374557 1 H s 13 -1.349508 3 H s
11 0.594114 2 O pz 9 -0.532705 2 O px
10 0.250050 2 O py 7 0.235401 2 O pz
5 -0.210685 2 O px
Vector 8 Occ=0.000000D+00 E= 1.122678D+00
Vector 8 Occ=0.000000D+00 E= 1.122348D+00
MO Center= -5.1D-01, -1.5D+00, 2.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.093587 3 H s 1 -0.913117 1 H s
11 -0.604497 2 O pz 9 0.539598 2 O px
13 -0.461161 3 H s 2 0.349602 1 H s
10 -0.264200 2 O py
12 1.096462 3 H s 1 -0.909583 1 H s
11 -0.603439 2 O pz 9 0.539580 2 O px
13 -0.462695 3 H s 2 0.347950 1 H s
10 -0.265374 2 O py
Vector 9 Occ=0.000000D+00 E= 1.150770D+00
Vector 9 Occ=0.000000D+00 E= 1.150442D+00
MO Center= -1.2D-01, -1.2D+00, 2.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.090101 1 H s 12 0.898857 3 H s
2 -0.526772 1 H s 13 -0.480006 3 H s
4 -0.278401 2 O s 9 -0.248892 2 O px
10 -0.207321 2 O py 6 -0.195309 2 O py
1 1.093106 1 H s 12 0.895367 3 H s
2 -0.527719 1 H s 13 -0.478542 3 H s
4 -0.278542 2 O s 9 -0.250528 2 O px
10 -0.207691 2 O py 6 -0.194003 2 O py
Vector 10 Occ=0.000000D+00 E= 1.161560D+00
Vector 10 Occ=0.000000D+00 E= 1.161399D+00
MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -0.699082 2 O pz 7 0.651451 2 O pz
10 0.564090 2 O py 6 -0.527368 2 O py
9 -0.510767 2 O px 5 0.480873 2 O px
11 -0.699669 2 O pz 7 0.651125 2 O pz
10 0.563601 2 O py 6 -0.527726 2 O py
9 -0.510562 2 O px 5 0.480839 2 O px
Vector 11 Occ=0.000000D+00 E= 1.188891D+00
Vector 11 Occ=0.000000D+00 E= 1.188667D+00
MO Center= -6.9D-01, -1.9D+00, 2.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.882529 2 O py 6 -0.738695 2 O py
9 0.659642 2 O px 5 -0.562828 2 O px
4 0.262693 2 O s 11 0.228355 2 O pz
7 -0.183499 2 O pz 2 -0.150261 1 H s
10 0.882487 2 O py 6 -0.738782 2 O py
9 0.659524 2 O px 5 -0.563024 2 O px
4 0.262332 2 O s 11 0.228374 2 O pz
7 -0.183388 2 O pz 2 -0.150981 1 H s
Vector 12 Occ=0.000000D+00 E= 1.388420D+00
Vector 12 Occ=0.000000D+00 E= 1.388164D+00
MO Center= -5.0D-01, -1.6D+00, 2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.140718 2 O pz 9 -1.013025 2 O px
2 0.927297 1 H s 13 -0.913156 3 H s
7 -0.739459 2 O pz 5 0.659673 2 O px
10 0.487703 2 O py 6 -0.313143 2 O py
11 1.140945 2 O pz 9 -1.012772 2 O px
2 0.927250 1 H s 13 -0.913258 3 H s
7 -0.739580 2 O pz 5 0.659519 2 O px
10 0.487876 2 O py 6 -0.313161 2 O py
Vector 13 Occ=0.000000D+00 E= 1.675048D+00
Vector 13 Occ=0.000000D+00 E= 1.674809D+00
MO Center= -3.5D-01, -1.4D+00, 2.7D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.719737 2 O s 4 -1.701326 2 O s
2 -0.663502 1 H s 13 -0.648245 3 H s
10 0.559160 2 O py 9 0.425354 2 O px
12 -0.331627 3 H s 1 -0.327431 1 H s
6 -0.157050 2 O py
8 2.719741 2 O s 4 -1.701343 2 O s
2 -0.663654 1 H s 13 -0.648033 3 H s
10 0.558932 2 O py 9 0.425501 2 O px
12 -0.331639 3 H s 1 -0.327447 1 H s
6 -0.156899 2 O py
center of mass
@ -496,16 +497,16 @@ task dft property
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.627108 4.704332 4.704332 -8.781557
1 0 1 0 0.833944 15.159669 15.159669 -29.485395
1 0 0 1 0.210153 -24.675845 -24.675845 49.561844
1 1 0 0 0.627351 4.704454 4.704454 -8.781557
1 0 1 0 0.833443 15.159419 15.159419 -29.485395
1 0 0 1 0.209678 -24.676083 -24.676083 49.561844
2 2 0 0 -5.147179 -7.624769 -7.624769 10.102359
2 1 1 0 -2.796551 -14.257494 -14.257494 25.718437
2 1 0 1 1.765083 23.595061 23.595061 -45.425038
2 0 2 0 -9.630631 -48.974948 -48.974948 88.319266
2 0 1 1 4.212076 74.552912 74.552912 -144.893749
2 0 0 2 -1.882318 -124.961018 -124.961018 248.039717
2 2 0 0 -5.147596 -7.624977 -7.624977 10.102359
2 1 1 0 -2.796641 -14.257539 -14.257539 25.718437
2 1 0 1 1.766913 23.595976 23.595976 -45.425038
2 0 2 0 -9.627991 -48.973628 -48.973628 88.319266
2 0 1 1 4.210508 74.552128 74.552128 -144.893749
2 0 0 2 -1.887185 -124.963451 -124.963451 248.039717
--------------
@ -517,9 +518,9 @@ task dft property
Atom X Y Z Electric field (a.u.)
X Y Z Field
------------------------------------------------------------------------------------------------
1 H 0.54802 -2.79302 4.03079 0.086231 0.012023 -0.053764 0.102327
2 O -0.99400 -3.10293 4.91707 -0.131760 -0.172659 -0.042217 0.221256
3 H -1.37761 -1.86894 6.19452 -0.025023 0.061297 0.068108 0.094985
1 H 0.54802 -2.79302 4.03079 0.086192 0.011949 -0.053868 0.102341
2 O -0.99400 -3.10293 4.91707 -0.131730 -0.172801 -0.042274 0.221360
3 H -1.37761 -1.86894 6.19452 -0.024806 0.061308 0.068241 0.095030
Task times cpu: 0.2s wall: 0.4s
Summary of allocated global arrays
@ -532,10 +533,10 @@ task dft property
------------------------------
create destroy get put acc scatter gather read&inc
calls: 195 195 1065 270 572 0 0 0
number of processes/call 1.92e+00 1.29e+00 1.66e+00 0.00e+00 0.00e+00
bytes total: 5.26e+05 1.63e+05 2.68e+05 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.30e+05 1.62e+04 8.38e+04 0.00e+00 0.00e+00 0.00e+00
calls: 215 215 1091 259 598 0 0 0
number of processes/call 1.90e+00 1.31e+00 1.63e+00 0.00e+00 0.00e+00
bytes total: 5.28e+05 1.63e+05 2.70e+05 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.31e+05 1.61e+04 8.44e+04 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 39368 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -545,10 +546,10 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 22 25
maximum number of blocks 26 25
current total bytes 0 0
maximum total bytes 3209568 22510096
maximum total K-bytes 3210 22511
maximum total bytes 3213664 22510096
maximum total K-bytes 3214 22511
maximum total M-bytes 4 23
@ -574,19 +575,19 @@ MA usage statistics:
AUTHORS & CONTRIBUTORS
----------------------
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, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
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,
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, F. Aquino,
S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, 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. 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, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. Wong, Z. Zhang.
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang
Total times cpu: 0.2s wall: 1.5s

2367
QA/tests/cosmo_h3co/cosmo_h3co.out
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3993
QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out
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21
QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw
View file

@ -1,9 +1,8 @@
echo
start h2o2-prop-notrans
title h2o2-prop-notrans
geometry units angstrom nocenter
symmetry c1
O -1.917190 -0.120353 -0.010972
@ -14,26 +13,12 @@ end
basis
* library 6-31G**
# * library sto-3g
# * library 3-21g*
end
scf
direct
end
charge 0
dft
#grid lebedev 100 8
direct
grid fine
#convergence energy 1d-9
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
#XC slater vwn_5
# XC pbe0
# XC hfexch
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
iterations 100
tolerances tight
end

52626
QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out
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407
QA/tests/sif_sodft/sif_sodft.out
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@ -1,4 +1,3 @@
All connections between all procs tested: SUCCESS
argument 1 = sif_sodft.nw
@ -119,7 +118,7 @@ task sodft energy
Northwest Computational Chemistry Package (NWChem) 6.1
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
@ -127,7 +126,7 @@ task sodft energy
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Copyright (c) 1994-2012
Pacific Northwest National Laboratory
Battelle Memorial Institute
@ -152,19 +151,21 @@ task sodft energy
Job information
---------------
hostname = arcen
program = ../../../bin/LINUX64/nwchem
date = Fri Mar 9 12:49:17 2012
hostname = orion
program = ../../../bin/LINUX64/nwchem
date = Wed Mar 20 15:32:18 2013
compiled = Fri_Mar_09_11:32:31_2012
source = /home/d3y133/nwchem-releases/nwchem-6.1-patches
nwchem branch = 6.1
input = sif_sodft.nw
prefix = sif_sodft.
data base = ./sif_sodft.db
status = startup
nproc = 1
time left = -1s
compiled = Wed_Mar_20_14:59:45_2013
source = /home/niri/nwchem/nwchem-6.3
nwchem branch = 6.3
nwchem revision = 23861
ga revision = 10285
input = sif_sodft.nw
prefix = sif_sodft.
data base = ./sif_sodft.db
status = startup
nproc = 4
time left = -1s
@ -258,6 +259,9 @@ task sodft energy
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-6.3/src/basis/libraries/>
**** WARNING Zero Coefficient **** on atom " Si"
angular momentum value: 0 standard basis set name: "user specified"
@ -352,6 +356,9 @@ task sodft energy
F user specified 5 14 2s2p1d
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-6.3/src/basis/libraries/>
ECP "ecp basis" -> "" (cartesian)
-----
Si (Silicon) Replaces 10 electrons
@ -388,6 +395,9 @@ task sodft energy
2 U-s 2.00 3.107700 -19.302589
2 U-s 2.00 2.883500 12.685306
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-6.3/src/basis/libraries/>
SO Potential "so potential" -> ""
-----
Si (Silicon)
@ -493,7 +503,6 @@ task sodft energy
HOMO = -0.044510
LUMO = -0.044510
FON applied
tr(P*S): 0.1100000E+02
---------------------------------------------
@ -513,103 +522,90 @@ task sodft energy
----------- ------ -------------------------------------------------------
1 Si 4 0.00 0.00 0.00 0.00 0.00 0.00
2 F 7 0.00 0.00 0.00 0.00 0.00 0.00
Time prior to 1st pass: 0.2
Time prior to 1st pass: 0.1
#quartets = 1.540D+03 #integrals = 2.581D+04 #direct = 0.0% #cached =100.0%
Integral file = ./sif_sodft.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 4 Max. records in file = 10453
Max. records in memory = 2 Max. records in file = 6106
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./sif_sodft.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 119 Max. recs in file = 55749
Max. records in memory = 31 Max. recs in file = 32566
FON applied
tr(P*S): 0.1100000E+02
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 11.38 11376710
Heap Space remaining (MW): 12.59 12589214
Stack Space remaining (MW): 13.10 13099978
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -27.8811691090 -3.71D+01 4.00D-02 1.85D-01 1.0
d= 0,ls=0.0,diis 1 -27.8811691093 -3.71D+01 4.00D-02 1.85D-01 0.5
4.00D-02 1.85D-01
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 2 -27.4584616582 4.23D-01 1.97D-02 2.24D+00 1.7
d= 0,ls=0.5,diis 2 -27.4584617741 4.23D-01 1.97D-02 2.24D+00 0.7
1.97D-02 2.24D+00
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 3 -27.9156818766 -4.57D-01 4.31D-03 7.94D-02 2.4
d= 0,ls=0.5,diis 3 -27.9156818834 -4.57D-01 4.31D-03 7.94D-02 1.0
4.31D-03 7.94D-02
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 4 -27.9286916903 -1.30D-02 2.75D-03 1.77D-02 3.1
d= 0,ls=0.5,diis 4 -27.9286916962 -1.30D-02 2.75D-03 1.77D-02 1.3
2.75D-03 1.77D-02
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 5 -27.9327286540 -4.04D-03 8.70D-04 1.25D-03 3.8
d= 0,ls=0.5,diis 5 -27.9327286573 -4.04D-03 8.70D-04 1.25D-03 1.5
8.70D-04 1.25D-03
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 6 -27.9331487578 -4.20D-04 3.64D-04 3.56D-04 4.5
d= 0,ls=0.5,diis 6 -27.9331487595 -4.20D-04 3.64D-04 3.56D-04 1.8
3.64D-04 3.56D-04
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 7 -27.9332594837 -1.11D-04 1.78D-04 7.03D-05 5.2
d= 0,ls=0.5,diis 7 -27.9332594841 -1.11D-04 1.78D-04 7.03D-05 2.1
1.78D-04 7.03D-05
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 8 -27.9332881601 -2.87D-05 8.80D-05 1.77D-05 6.0
d= 0,ls=0.5,diis 8 -27.9332881608 -2.87D-05 8.80D-05 1.77D-05 2.3
8.80D-05 1.77D-05
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 9 -27.9332957475 -7.59D-06 4.96D-05 7.04D-06 6.7
d= 0,ls=0.5,diis 9 -27.9332957470 -7.59D-06 4.96D-05 7.04D-06 2.6
4.96D-05 7.04D-06
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 10 -27.9332985488 -2.80D-06 2.88D-05 2.35D-06 7.4
d= 0,ls=0.5,diis 10 -27.9332985484 -2.80D-06 2.88D-05 2.35D-06 2.9
2.88D-05 2.35D-06
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 11 -27.9332995014 -9.53D-07 1.65D-05 7.36D-07 8.2
d= 0,ls=0.5,diis 11 -27.9332995013 -9.53D-07 1.65D-05 7.36D-07 3.2
1.65D-05 7.36D-07
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 12 -27.9332998191 -3.18D-07 9.80D-06 2.59D-07 8.9
d= 0,ls=0.5,diis 12 -27.9332998191 -3.18D-07 9.80D-06 2.59D-07 3.4
9.80D-06 2.59D-07
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 13 -27.9332999352 -1.16D-07 5.74D-06 8.45D-08 9.6
d= 0,ls=0.5,diis 13 -27.9332999352 -1.16D-07 5.74D-06 8.45D-08 3.7
5.74D-06 8.45D-08
FON applied
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 14 -27.9332999753 -4.01D-08 3.44D-06 3.02D-08 10.4
3.44D-06 3.02D-08
FON applied
d= 0,ls=0.5,diis 14 -27.9332999753 -4.01D-08 3.43D-06 3.02D-08 4.0
3.43D-06 3.02D-08
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 15 -27.9332999899 -1.46D-08 2.08D-06 1.10D-08 11.1
2.08D-06 1.10D-08
FON applied
d= 0,ls=0.5,diis 15 -27.9332999900 -1.47D-08 2.07D-06 1.08D-08 4.2
2.07D-06 1.08D-08
tr(P*S): 0.1100000E+02
d= 0,ls=0.5,diis 16 -27.9332999954 -5.46D-09 1.24D-06 3.83D-09 11.8
1.24D-06 3.83D-09
d= 0,ls=0.5,diis 16 -27.9332999954 -5.39D-09 1.24D-06 3.86D-09 4.5
1.24D-06 3.86D-09
Total DFT energy = -27.933299997328
One electron energy = -65.049639608873
Coulomb energy = 33.467532703767
Exchange-Corr. energy = -5.611794949716
Total DFT energy = -27.933299997330
One electron energy = -65.049640039964
Coulomb energy = 33.467533209921
Exchange-Corr. energy = -5.611795024781
Nuclear repulsion energy = 9.260601857495
Numeric. integr. density = 11.000000003637
Numeric. integr. density = 11.000000003641
Total iterative time = 12.4s
Total iterative time = 4.6s
@ -625,15 +621,15 @@ task sodft energy
Determinant Energy
Total DFT energy = -27.940813465671
One electron energy = -65.051913119154
Coulomb energy = 33.469830020122
Exchange-Corr. energy = -5.619332224135
Total DFT energy = -27.940820596011
One electron energy = -65.051913549877
Coulomb energy = 33.469830525847
Exchange-Corr. energy = -5.619339429476
Nuclear repulsion energy = 9.260601857495
Numeric. integr. density = 11.000000003655
Numeric. integr. density = 11.000000003659
Total iterative time = 25.6s
Total iterative time = 9.7s
@ -649,15 +645,15 @@ task sodft energy
Determinant Energy
Total DFT energy = -27.940813465671
One electron energy = -65.051913119154
Coulomb energy = 33.469830020122
Exchange-Corr. energy = -5.619332224135
Total DFT energy = -27.940820596011
One electron energy = -65.051913549877
Coulomb energy = 33.469830525847
Exchange-Corr. energy = -5.619339429476
Nuclear repulsion energy = 9.260601857495
Numeric. integr. density = 11.000000003655
Numeric. integr. density = 11.000000003659
Total iterative time = 39.6s
Total iterative time = 15.0s
@ -673,15 +669,15 @@ task sodft energy
Determinant Energy
Total DFT energy = -27.940026828207
One electron energy = -65.047366098593
Coulomb energy = 33.465235622822
Exchange-Corr. energy = -5.618498209931
Total DFT energy = -27.940157015287
One electron energy = -65.047366530051
Coulomb energy = 33.465236129405
Exchange-Corr. energy = -5.618628472136
Nuclear repulsion energy = 9.260601857495
Numeric. integr. density = 11.000000003619
Numeric. integr. density = 11.000000003623
Total iterative time = 54.4s
Total iterative time = 20.5s
@ -697,15 +693,15 @@ task sodft energy
Determinant Energy
Total DFT energy = -27.940026828207
One electron energy = -65.047366098593
Coulomb energy = 33.465235622822
Exchange-Corr. energy = -5.618498209931
Total DFT energy = -27.940157015287
One electron energy = -65.047366530051
Coulomb energy = 33.465236129405
Exchange-Corr. energy = -5.618628472136
Nuclear repulsion energy = 9.260601857495
Numeric. integr. density = 11.000000003619
Numeric. integr. density = 11.000000003623
Total iterative time = 69.9s
Total iterative time = 26.4s
@ -713,153 +709,153 @@ task sodft energy
------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.095052D+00
MO Center= 7.3D-11, -6.6D-09, 7.7D-01, r^2= 4.1D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
15 0.894254 -0.280084 2 F s 1 0.158151 -0.049534 1 Si s
Vector 2 Occ=1.000000D+00 E=-1.095052D+00
MO Center= -2.4D-17, -3.3D-16, -1.3D-08, r^2= 3.1D-08
MO Center= -3.0D-16, 3.6D-16, -1.3D-08, r^2= 3.1D-08
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
43 -0.937090 0.000000 2 F s 29 -0.165727 0.000000 1 Si s
Vector 3 Occ=1.000000D+00 E=-4.796326D-01
MO Center= -2.2D-11, -8.4D-15, -4.5D-08, r^2= 3.5D-07
Vector 2 Occ=1.000000D+00 E=-1.095052D+00
MO Center= 4.6D-09, -4.2D-09, 7.7D-01, r^2= 4.1D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
15 -0.895943 -0.274634 2 F s 1 -0.158450 -0.048570 1 Si s
Vector 3 Occ=1.000000D+00 E=-4.796327D-01
MO Center= 2.5D-08, -1.3D-09, 1.2D-01, r^2= 2.9D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
19 0.328300 0.673598 2 F pz 1 -0.284286 -0.583292 1 Si s
15 0.138045 0.283237 2 F s 5 -0.079791 -0.163714 1 Si pz
8 0.071807 0.147332 1 Si pz
Vector 4 Occ=1.000000D+00 E=-4.796327D-01
MO Center= -2.4D-08, 8.5D-15, -3.9D-08, r^2= 3.6D-07
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
47 0.749343 0.000000 2 F pz 29 -0.648882 0.000000 1 Si s
43 0.315087 0.000000 2 F s 33 -0.182123 0.000000 1 Si pz
36 0.163899 0.000000 1 Si pz
Vector 4 Occ=1.000000D+00 E=-4.796326D-01
MO Center= 8.2D-12, -1.9D-09, 2.8D-02, r^2= 6.7D-02
Vector 5 Occ=1.000000D+00 E=-3.936750D-01
MO Center= -6.9D-06, 2.3D-10, 5.7D-04, r^2= 9.3D-04
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
19 -0.155323 -0.733069 2 F pz 1 0.134500 0.634790 1 Si s
15 -0.065311 -0.308244 2 F s 5 0.037750 0.178167 1 Si pz
8 -0.033973 -0.160340 1 Si pz
46 0.251188 -0.595014 2 F py 45 -0.595014 -0.251188 2 F px
32 0.070912 -0.167977 1 Si py 31 -0.167977 -0.070912 1 Si px
Vector 5 Occ=1.000000D+00 E=-3.936749D-01
MO Center= -2.5D-07, -3.0D-09, 4.3D-01, r^2= 5.2D-01
Vector 6 Occ=1.000000D+00 E=-3.936750D-01
MO Center= 6.9D-06, 3.0D-09, 4.3D-01, r^2= 5.1D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
18 0.000000 0.646288 2 F py 17 -0.646287 0.000000 2 F px
4 0.000000 0.182452 1 Si py 3 -0.182451 0.000000 1 Si px
18 0.000000 0.645862 2 F py 17 -0.645862 0.000000 2 F px
4 0.000000 0.182331 1 Si py 3 -0.182331 0.000000 1 Si px
Vector 6 Occ=1.000000D+00 E=-3.936749D-01
MO Center= 2.5D-07, 7.4D-10, 3.2D-06, r^2= 6.3D-06
Vector 7 Occ=1.000000D+00 E=-3.936123D-01
MO Center= 2.4D-07, -4.2D-07, 2.0D-03, r^2= 3.2D-03
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
46 -0.586220 0.272094 2 F py 45 0.272094 0.586219 2 F px
32 -0.165494 0.076814 1 Si py 31 0.076814 0.165494 1 Si px
45 -0.521666 0.379321 2 F px 46 0.379321 0.521666 2 F py
31 -0.146238 0.106335 1 Si px 32 0.106335 0.146238 1 Si py
Vector 7 Occ=1.000000D+00 E=-3.936122D-01
MO Center= -3.2D-07, -5.2D-07, 4.3D-01, r^2= 5.1D-01
Vector 8 Occ=1.000000D+00 E=-3.936123D-01
MO Center= -2.2D-07, 4.4D-07, 4.3D-01, r^2= 5.1D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
17 0.632503 -0.122023 2 F px 18 0.122023 0.632501 2 F py
3 0.177309 -0.034207 1 Si px 4 0.034206 0.177308 1 Si py
Vector 8 Occ=1.000000D+00 E=-3.936122D-01
MO Center= 2.0D-07, 5.7D-07, 3.1D-03, r^2= 5.0D-03
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
45 0.163732 0.623010 2 F px 46 0.623008 -0.163732 2 F py
31 0.045899 0.174648 1 Si px 32 0.174647 -0.045899 1 Si py
17 0.579152 -0.283906 2 F px 18 0.283906 0.579152 2 F py
3 0.162353 -0.079587 1 Si px 4 0.079587 0.162353 1 Si py
Vector 9 Occ=1.000000D+00 E=-3.141417D-01
MO Center= 4.1D-08, -4.6D-14, 2.6D-07, r^2= 2.9D-06
MO Center= -1.8D-07, -1.8D-08, -3.0D-01, r^2= 1.0D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
29 -0.752331 0.000000 1 Si s 47 -0.493657 0.000000 2 F pz
33 0.470518 0.000000 1 Si pz 36 -0.168544 0.000000 1 Si pz
1 -0.513478 -0.549856 1 Si s 19 -0.336929 -0.360799 2 F pz
5 0.321136 0.343887 1 Si pz 8 -0.115034 -0.123183 1 Si pz
Vector 10 Occ=1.000000D+00 E=-3.141417D-01
MO Center= -4.4D-08, -2.0D-07, -6.5D-01, r^2= 2.0D+00
MO Center= 2.0D-07, 4.5D-14, 2.3D-07, r^2= 3.0D-06
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
1 0.748990 -0.070815 1 Si s 19 0.491465 -0.046466 2 F pz
5 -0.468429 0.044288 1 Si pz 8 0.167795 -0.015865 1 Si pz
29 0.752331 0.000000 1 Si s 47 0.493657 0.000000 2 F pz
33 -0.470518 0.000000 1 Si pz 36 0.168544 0.000000 1 Si pz
Vector 11 Occ=2.500000D-01 E=-1.200567D-01
MO Center= 4.5D-05, -4.9D-08, -3.1D-01, r^2= 1.4D+00
Vector 11 Occ=2.500000D-01 E=-1.200568D-01
MO Center= -4.9D-05, 4.6D-08, -2.0D-04, r^2= 1.0D-03
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
3 0.668142 0.000000 1 Si px 4 0.000000 -0.668142 1 Si py
17 -0.262773 0.000000 2 F px 18 0.000000 0.262772 2 F py
31 -0.646132 -0.170401 1 Si px 32 0.170401 -0.646132 1 Si py
45 0.254116 0.067017 2 F px 46 -0.067017 0.254116 2 F py
Vector 12 Occ=2.500000D-01 E=-1.200567D-01
MO Center= -4.5D-05, 1.5D-08, -2.8D-04, r^2= 1.4D-03
Vector 12 Occ=2.500000D-01 E=-1.200568D-01
MO Center= 4.9D-05, 4.5D-08, -3.1D-01, r^2= 1.4D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
31 -0.511660 0.429671 1 Si px 32 -0.429671 -0.511660 1 Si py
45 0.201230 -0.168985 2 F px 46 0.168985 0.201230 2 F py
3 0.668224 0.000000 1 Si px 4 0.000000 -0.668224 1 Si py
17 -0.262805 0.000000 2 F px 18 0.000000 0.262805 2 F py
Vector 13 Occ=2.500000D-01 E=-1.193859D-01
MO Center= -1.1D-07, 1.2D-06, -1.4D-03, r^2= 6.8D-03
Vector 13 Occ=2.500000D-01 E=-1.193860D-01
MO Center= -4.7D-08, -5.2D-08, -4.6D-06, r^2= 2.3D-05
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
32 -0.662275 0.036345 1 Si py 31 -0.036345 -0.662275 1 Si px
46 0.261382 -0.014344 2 F py 45 0.014344 0.261382 2 F px
32 0.446590 0.492425 1 Si py 31 -0.492425 0.446590 1 Si px
46 -0.176257 -0.194347 2 F py 45 0.194347 -0.176257 2 F px
Vector 14 Occ=2.500000D-01 E=-1.193859D-01
MO Center= 7.4D-08, -1.2D-06, -3.0D-01, r^2= 1.4D+00
Vector 14 Occ=2.500000D-01 E=-1.193860D-01
MO Center= -3.5D-09, 1.5D-07, -3.1D-01, r^2= 1.4D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
4 0.090624 -0.657051 1 Si py 3 -0.657051 -0.090624 1 Si px
18 -0.035767 0.259321 2 F py 17 0.259321 0.035767 2 F px
4 -0.664771 -0.002062 1 Si py 3 -0.002062 0.664771 1 Si px
18 0.262367 0.000814 2 F py 17 0.000814 -0.262367 2 F px
Vector 15 Occ=0.000000D+00 E= 5.027488D-01
MO Center= 4.3D-07, -2.4D-13, -3.5D-06, r^2= 2.2D-05
MO Center= 3.7D-06, -2.0D-12, -3.2D-05, r^2= 1.6D-04
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
36 -0.524548 0.000000 1 Si pz 33 -0.445884 0.000000 1 Si pz
42 0.392573 0.000000 1 Si dzz 43 0.390932 0.000000 2 F s
29 -0.301657 0.000000 1 Si s 47 -0.207645 0.000000 2 F pz
36 -0.524535 0.000000 1 Si pz 33 -0.445873 0.000000 1 Si pz
42 0.392563 0.000000 1 Si dzz 43 0.390922 0.000000 2 F s
29 -0.301650 0.000000 1 Si s 47 -0.207640 0.000000 2 F pz
Vector 16 Occ=0.000000D+00 E= 5.027488D-01
MO Center= -4.3D-07, -2.2D-09, -1.2D-01, r^2= 5.6D-01
MO Center= -3.7D-06, -3.7D-08, -5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
8 -0.208493 0.481333 1 Si pz 5 -0.177227 0.409150 1 Si pz
14 0.156037 -0.360230 1 Si dzz 15 0.155385 -0.358725 2 F s
1 -0.119900 0.276805 1 Si s 19 -0.082533 0.190538 2 F pz
8 0.442836 -0.281128 1 Si pz 5 0.376427 -0.238968 1 Si pz
14 -0.331420 0.210397 1 Si dzz 15 -0.330034 0.209517 2 F s
1 0.254667 -0.161671 1 Si s 19 0.175299 -0.111286 2 F pz
Vector 17 Occ=0.000000D+00 E= 7.643186D-01
MO Center= 3.6D-06, -4.6D-09, -3.1D-01, r^2= 2.1D+00
MO Center= 3.0D-06, -9.5D-11, -4.4D-05, r^2= 2.4D-04
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
6 1.799529 0.000000 1 Si px 7 0.000000 -1.799529 1 Si py
3 -1.667452 0.000000 1 Si px 4 0.000000 1.667452 1 Si py
35 1.577165 0.866511 1 Si py 34 0.866511 -1.577165 1 Si px
32 -1.461408 -0.802913 1 Si py 31 -0.802913 1.461408 1 Si px
Vector 18 Occ=0.000000D+00 E= 7.643186D-01
MO Center= -3.6D-06, 4.1D-13, -7.0D-05, r^2= 3.8D-04
MO Center= -3.0D-06, -1.2D-09, -3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
34 1.152851 -1.381753 1 Si px 35 1.381753 1.152851 1 Si py
31 -1.068237 1.280338 1 Si px 32 -1.280338 -1.068237 1 Si py
7 0.000000 1.799525 1 Si py 6 -1.799525 0.000000 1 Si px
4 0.000000 -1.667448 1 Si py 3 1.667448 0.000000 1 Si px
Vector 19 Occ=0.000000D+00 E= 7.654569D-01
MO Center= 5.1D-08, 4.0D-08, -3.1D-01, r^2= 2.1D+00
MO Center= -2.0D-07, 2.4D-10, -1.2D-04, r^2= 8.1D-04
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
7 -0.023377 -1.799178 1 Si py 6 -1.799178 0.023377 1 Si px
4 0.021684 1.668862 1 Si py 3 1.668862 -0.021684 1 Si px
35 1.179507 1.358408 1 Si py 34 -1.358408 1.179507 1 Si px
32 -1.094075 -1.260017 1 Si py 31 1.260017 -1.094075 1 Si px
Vector 20 Occ=0.000000D+00 E= 7.654569D-01
MO Center= 6.5D-08, -2.2D-08, -1.3D-05, r^2= 9.3D-05
MO Center= 2.0D-07, 1.5D-08, -3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
35 -1.759602 -0.376017 1 Si py 34 0.376017 -1.759602 1 Si px
32 1.632153 0.348781 1 Si py 31 -0.348781 1.632153 1 Si px
7 1.233370 -1.309697 1 Si py 6 -1.309697 -1.233370 1 Si px
4 -1.144036 1.214835 1 Si py 3 1.214835 1.144036 1 Si px
Vector 21 Occ=0.000000D+00 E= 8.154340D-01
MO Center= 4.3D-11, 1.3D-09, -6.5D-03, r^2= 2.2D-02
Vector 21 Occ=0.000000D+00 E= 8.154339D-01
MO Center= 7.6D-10, -7.1D-10, -4.7D-03, r^2= 1.6D-02
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
38 -0.018059 -1.211402 1 Si dxy 37 0.605703 -0.009030 1 Si dxx
40 -0.605703 0.009030 1 Si dyy 10 -0.065541 -0.163844 1 Si dxy
38 0.355680 -1.161838 1 Si dxy 37 0.580921 0.177841 1 Si dxx
40 -0.580921 -0.177841 1 Si dyy 10 0.033914 0.146405 1 Si dxy
---------------------------------------------
@ -868,7 +864,7 @@ task sodft energy
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 Si 4 2.29 0.97 -0.02 1.32 -0.05 0.06
1 Si 4 2.29 0.97 -0.02 1.33 -0.05 0.06
2 F 7 3.71 0.98 0.00 2.74 0.00 0.00
--------------------------------------------
@ -877,7 +873,7 @@ task sodft energy
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 Si 4 -0.44 -0.97 0.02 0.40 0.15 -0.05
1 Si 4 -0.43 -0.97 0.02 0.41 0.15 -0.05
2 F 7 -3.57 -0.98 0.00 -2.59 -0.01 0.00
alpha - beta orbital overlaps
@ -885,7 +881,7 @@ task sodft energy
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 19 17 18 19 17 18 19 19 17
beta 1 19 17 18 19 17 18 19 19 18
overlap 1.015 0.171 0.213 0.213 0.383 0.044 0.044 0.214 0.033 0.000
@ -895,13 +891,13 @@ task sodft energy
alpha 21 22 23 24 25 26 27 28
beta 18 15 15 17 17 15 18 19
beta 18 15 15 18 17 15 18 19
overlap 0.002 0.002 0.005 0.000 0.022 0.005 0.022 0.020
--------------------------
Expectation value of S2:
--------------------------
<S2> = 5.7478 (Exact = 0.7500)
<S2> = 5.7500 (Exact = 0.7500)
Multipole analysis of the density
@ -909,24 +905,30 @@ task sodft energy
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 5.004531 -0.990939 -5.004531 11.000000
0 0 0 0 5.000015 -0.999970 -5.000015 11.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000001 0.000000 0.000001 0.000000
1 0 0 1 4.480003 1.145260 -4.815728 8.150470
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 4.485221 1.155698 -4.820946 8.150470
2 2 0 0 -7.916197 -3.475640 -4.440557 0.000000
2 2 0 0 -7.932035 -3.507316 -4.424719 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 -7.916197 -3.475640 -4.440557 0.000000
2 0 1 1 -0.000001 0.000000 -0.000001 0.000000
2 0 0 2 6.272692 -3.619512 -19.417256 29.309460
2 0 2 0 -7.932035 -3.507316 -4.424719 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 6.256198 -3.652499 -19.400763 29.309460
Parallel integral file used 1 records with 0 large values
Parallel integral file used 4 records with 0 large values
Task times cpu: 5.8s wall: 7.6s
NWChem Input Module
-------------------
Task times cpu: 15.5s wall: 15.5s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -937,11 +939,12 @@ task sodft energy
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1261 1261 2.42e+04 1.14e+04 1.68e+04 0 0 1247
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 4.55e+07 3.82e+07 2.04e+07 0.00e+00 0.00e+00 9.98e+03
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: 1925504 bytes
calls: 1246 1246 9923 5963 4015 0 0 0
number of processes/call 1.59e+00 1.66e+00 1.07e+00 0.00e+00 0.00e+00
bytes total: 1.81e+07 1.27e+07 4.99e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 9.80e+06 6.28e+06 2.55e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 481376 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -950,18 +953,11 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 45 51
maximum number of blocks 45 50
current total bytes 0 0
maximum total bytes 13843928 22511672
maximum total K-bytes 13844 22512
maximum total M-bytes 14 23
NWChem Input Module
-------------------
maximum total bytes 4143896 22511672
maximum total K-bytes 4144 22512
maximum total M-bytes 5 23
CITATION
@ -979,18 +975,19 @@ MA usage statistics:
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, F. Aquino, J. Mullin, 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,
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, F. Aquino,
S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, 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. 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.
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. Wong, Z. Zhang
Total times cpu: 15.5s wall: 15.6s
Total times cpu: 5.8s wall: 8.8s

56
contrib/distro-tools/build_nwchem
View file

@ -1508,6 +1508,38 @@ if [ ${#SCALAPACK_SIZE} -eq 0 ] ; then
export SCALAPACK_SIZE
fi
#
# Check whether this machine supports GPUs
#
if [ ${#TCE_CUDA} -ne 0 ] ; then
if [ ${#CUDA} -eq 0 ] ; then
CUDA=`which nvcc`
if [ ${#CUDA} -ne 0 ] ; then
export CUDA
else
unset CUDA
fi
fi
if [ ${#CUDA} -ne 0 ] ; then
CUDA_PATH="`dirname ${CUDA}`"
CUDA_PATH="`dirname ${CUDA_PATH}`"
if [ ${#CUDA_INCLUDE} -eq 0 ] ; then
export CUDA_INCLUDE="-I${CUDA_PATH}/include"
fi
if [ ${#CUDA_LIBS} -eq 0 ] ; then
if [ ${NWCHEM_PTR_SIZE} -eq 4 ] ; then
export CUDA_LIBS="-L${CUDA_PATH}/lib -lcudart"
elif [ ${NWCHEM_PTR_SIZE} -eq 8 ] ; then
export CUDA_LIBS="-L${CUDA_PATH}/lib64 -lcudart"
else
echo "NWCHEM_PTR_SIZE unknown; cannot set CUDA_LIBS; aborting..."
exit 100
fi
fi
unset CUDA_PATH
fi
# There is also a variable CUDA_FLAGS but I have no idea what that should be.
fi
#
# Work out whether BLAS, LAPACK and SCALAPACK are compatible and based on that
# what we are actually going to use.
#
@ -1637,6 +1669,18 @@ fi
if [ ${#SCALAPACK_LIB} -ne 0 ] ; then
echo "SCALAPACK_LIB =" ${SCALAPACK_LIB} " integer-size = " ${SCALAPACK_SIZE}
fi
if [ ${#CUDA} -ne 0 ] ; then
echo "CUDA =" ${CUDA}
fi
if [ ${#CUDA_INCLUDE} -ne 0 ] ; then
echo "CUDA_INCLUDE =" ${CUDA_INCLUDE}
fi
if [ ${#CUDA_LIBS} -ne 0 ] ; then
echo "CUDA_LIBS =" ${CUDA_LIBS}
fi
if [ ${#MRCC_METHODS} -ne 0 ] ; then
echo "MRCC_METHODS =" ${MRCC_METHODS}
fi
#
# Stop if we find essential information missing.
# I.e. no Fortran, C, or C++ compilers or settings to use obsolete versions
@ -1669,6 +1713,16 @@ if [ "`basename ${MPI_CXX}`" != "${MPI_CXX}" ] ; then
echo "ERROR: Invalid C++ compiler: aborting..." > /dev/stderr
exit 1
fi
if [ ${#MRCC_METHODS} -ne 0 ] ; then
if [[ ( ${NWCHEM_MODULES} != "all" ) &&
( ${NWCHEM_MODULES} != "pnnl" ) &&
( ${NWCHEM_MODULES} != "alldev" ) &&
( ${NWCHEM_MODULES} != "pnnldev" ) ]] ; then
echo "ERROR: The MRCC methods cannot be used with the NWCHEM_MODULES selection: ${NWCHEM_MODULES}" > /dev/stderr
echo "ERROR: Conflicting MRCC and NWCHEM_MODULES selection: aborting..." > /dev/stderr
exit 1
fi
fi
if [ ${#OLD_GA} -ne 0 ] ; then
cd contrib/mapointer_test
@ -1889,7 +1943,7 @@ if [ "x${option}" != "xrealclean" ]; then
fi
fi
echo "=== compile nwchem ==="
make -j1 DIAG=PAR FC=$MPI_F90 CC=$MPI_CC CXX=$MPI_CXX LDOPTIONS="$LDOPTIONS" $option
make DIAG=PAR FC=$MPI_F90 CC=$MPI_CC CXX=$MPI_CXX LDOPTIONS="$LDOPTIONS" $option
cd $NWCHEM_TOP/contrib/mov2asc
make DIAG=PAR FC=$MPI_F90 CC=$MPI_CC CXX=$MPI_CXX LDOPTIONS="$LDOPTIONS" $option
echo "=== all done ==="

30
contrib/validate/validate
View file

@ -28,20 +28,42 @@ testlist=`$path/get_tests.bash $1`
for tcase in $testlist; do
if [ -f testoutputs/${tcase}.out.nwparse ] ; then
# This is a regular test case that completed.
echo -n "Test:" ${tcase}
diff testoutputs/${tcase}.ok.out.nwparse testoutputs/${tcase}.out.nwparse > /dev/null
stat=$?
if [ ${stat} -ne 0 ] ; then
echo " ... failed ... diffing ..."
tkdiff testoutputs/${tcase}.ok.out.nwparse testoutputs/${tcase}.out.nwparse
else
echo " ... OK"
fi
elif [ -f testoutputs/${tcase}.ok.tst ] ; then
# This is a molecular dynamics simulation.
diff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.top > /dev/null
stat=$?
if [ ${stat} -ne 0 ] ; then
tkdiff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.top
if [ -f testoutputs/${tcase}.top ] ; then
echo -n "Test:" ${tcase}
diff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.top > /dev/null
stat=$?
if [ ${stat} -ne 0 ] ; then
echo " ... failed ... diffing ..."
tkdiff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.top
else
echo " ... OK"
fi
else
echo -n "Test:" ${tcase}
diff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.tst > /dev/null
stat=$?
if [ ${stat} -ne 0 ] ; then
echo " ... failed ... diffing ..."
tkdiff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.tst
else
echo " ... OK"
fi
fi
else
# This is a regular test case that crashed.
echo "Test:" ${tcase} " ... failed ... diffing ..."
tkdiff testoutputs/${tcase}.ok.out testoutputs/${tcase}.out
fi
done
echo "... All Done ..."

6
src/config/makefile.h
View file

@ -1864,14 +1864,14 @@ endif
FDEBUG= -O2 -g
FOPTIMIZE = -O3 -prefetch -unroll
FOPTIMIZE += -tpp7 -ip
ifeq ($(_IFCV11),Y)
FOPTIMIZE += -xHost -no-prec-div
else
ifeq ($(_GOTSSE3),Y)
FOPTIMIZE += -xP -no-prec-div
else
FOPTIMIZE += -xW
endif
ifeq ($(_IFCV11),Y)
FOPTIMIZE += -xHost -no-prec-div
else
endif
endif
#

5
src/nwdft/rt_tddft/input/rt_tddft_input_put_defaults.F
View file

@ -33,7 +33,6 @@ C integer, parameter :: nsnapshots = 0
integer, parameter :: checklvl = 1 ! default to base checks only
logical, parameter :: prof = .false.
logical, parameter :: matrix_checks = .false.
logical, parameter :: noprop = .false.
logical, parameter :: static = .false.
logical, parameter :: dplot_do = .false. ! do postproc
@ -172,10 +171,6 @@ C
if (.not.rtdb_put(rtdb,'rt_tddft:prof',mt_log,1,prof))
$ call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
if (.not.rtdb_put(rtdb,'rt_tddft:matrix_checks',
$ mt_log,1,matrix_checks))
$ call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
if (.not.rtdb_put(rtdb,'rt_tddft:noprop',mt_log,1,noprop))
$ call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)

4
src/nwxc/nwxc_block.F
View file

@ -32,7 +32,7 @@ C>
data nwxc_cam_alpha / 0.0d0 /
data nwxc_cam_beta / 0.0d0 /
data nwxc_cam_gamma / 0.0d0 /
data nwxc_rho_tol / 1.0d-7 /
data nwxc_rho_tol / 1.0d-18 /
data nwxc_disp_id / NWXC_DISP_NONE /
data nwxc_disp_s6 / 0.0d0 /
data nwxc_disp_s8 / 0.0d0 /
@ -67,7 +67,7 @@ C>
nwxc_cam_alpha = 0.0d0
nwxc_cam_beta = 0.0d0
nwxc_cam_gamma = 0.0d0
nwxc_rho_tol = 1.0d-7
nwxc_rho_tol = 1.0d-18
nwxc_disp_id = NWXC_DISP_NONE
nwxc_disp_s6 = 0.0d0
nwxc_disp_s8 = 0.0d0

86
src/property/hnd_efgmap.F
View file

@ -39,6 +39,9 @@ c bq variables (MV)
integer i_cbq
integer i_qbq
double precision elpotbq
c
logical docosmo
integer ncosbq
c
c Initialize integrals
c
@ -90,13 +93,31 @@ c -----------------------------
i_cbq = geom_extbq_coord()
i_qbq = geom_extbq_charge()
end if
c
docosmo = .false.
ncosbq = 0
if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0))
& docosmo = .true.
c
c ----- collect and output results of all points -----
c
cc if (ga_nodeid().gt.0) goto 300
c
if (ga_nodeid().gt.0) goto 300
if (docosmo) then
if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc))
& call errquit('hnd_efgmap: rtdb get failed for nefc ',911,
& RTDB_ERR)
if (.not.ma_push_get(mt_dbl,nefc*3,'efcc',l_efcc,k_efcc))
& call errquit('hnd_efgmap: malloc k_efcc fail',911,ma_err)
if (.not.ma_push_get(mt_dbl,nefc,'efcz',l_efcz,k_efcz))
& call errquit('hnd_efgmap: malloc k_efcz fail',911,ma_err)
if (.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,
& dbl_mb(k_efcc))) call
& errquit('hnd_efgmap: rtdb get failed efcc',912,rtdb_err)
if (.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl,nefc,
& dbl_mb(k_efcz))) call
& errquit('hnd_efgmap: rtdb get failed efcz',913,rtdb_err)
end if ! docosmo
c
do 230 iat=1,nat
xp = dbl_mb(k_xyzpt +3*(iat-1))
@ -130,28 +151,15 @@ c
c ----- form -efc- contribution -----
c from cosmo point charges !!!!
c
if (cosmo_last) then
if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc))
& call errquit('hnd_efgmap: rtdb get failed for nefc ',911,
& RTDB_ERR)
if (.not.ma_push_get(mt_dbl,nefc*3,'efcc',l_efcc,k_efcc))
& call errquit('hnd_efgmap: malloc k_efcc fail',911,ma_err)
if (.not.ma_push_get(mt_dbl,nefc,'efcz',l_efcz,k_efcz))
& call errquit('hnd_efgmap: malloc k_efcz fail',911,ma_err)
if (.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,
& dbl_mb(k_efcc))) call
& errquit('hnd_efgmap: rtdb get failed efcc',912,rtdb_err)
if (.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl,nefc,
& dbl_mb(k_efcz))) call
& errquit('hnd_efgmap: rtdb get failed efcz',913,rtdb_err)
if (docosmo) then
do i = 1,nefc
xn = dbl_mb(k_efcc+3*(i-1) ) - xp
yn = dbl_mb(k_efcc+3*(i-1)+1) - yp
zn = dbl_mb(k_efcc+3*(i-1)+2) - zp
rr = sqrt(xn*xn + yn*yn + zn*zn)
if (rr.lt.1.0d-3) then
write(luout,9993) xp,yp,zp,i
else
xn = dbl_mb(k_efcc+3*(i-1) ) - xp
yn = dbl_mb(k_efcc+3*(i-1)+1) - yp
zn = dbl_mb(k_efcc+3*(i-1)+2) - zp
rr = sqrt(xn*xn + yn*yn + zn*zn)
if (rr.lt.1.0d-3) then
if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i
else
rr5=rr*rr*rr*rr*rr
efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5
efgyy = efgyy - dbl_mb(k_efcz+i-1)*yn*yn/rr5
@ -159,12 +167,9 @@ c
efgxy = efgxy - dbl_mb(k_efcz+i-1)*xn*yn/rr5
efgxz = efgxz - dbl_mb(k_efcz+i-1)*xn*zn/rr5
efgyz = efgyz - dbl_mb(k_efcz+i-1)*yn*zn/rr5
endif
endif
enddo
220 continue
if (.not.ma_chop_stack(l_efcc)) call
& errquit('hnd_efgmap: chop stack l_efcc',913,ma_err)
endif
end if ! docosmo
c
c adding external bq contributions(MV)
c ----------------------------------
@ -229,9 +234,11 @@ c & errquit('hnd_efgmap: geom_tag_to_element failed',0,GEOM_ERR)
c
c ----- print tensor components -----
c
write(luout,9998) iat,symbol,xp,yp,zp
write(luout,9997)
write(luout,9995) (dbl_mb(k_efgs+6*(iat-1)+i),i=0,5)
if (ga_nodeid().eq.0) then
write(luout,9998) iat,symbol,xp,yp,zp
write(luout,9997)
write(luout,9995) (dbl_mb(k_efgs+6*(iat-1)+i),i=0,5)
end if
c
c ----- diagonalize to get principal components and vectors -----
c
@ -242,12 +249,19 @@ c
call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3)
call ecce_print1('EFG asymmetry',MT_DBL,eta,1)
c
write(luout,9992)
write(luout,9991) eig(1),eig(2),eig(3),eta
write(luout,9988) ((vec(i,j),j=1,3),i=1,3)
write(luout,*) ' '
if (ga_nodeid().eq.0) then
write(luout,9992)
write(luout,9991) eig(1),eig(2),eig(3),eta
write(luout,9988) ((vec(i,j),j=1,3),i=1,3)
write(luout,*) ' '
end if
c
230 continue ! Assemblin and printing next atom
c
if (docosmo) then
if (.not.ma_chop_stack(l_efcc))
& call errquit('hnd_efgmap: chop stack l_efcc',913,ma_err)
end if ! docosmo
c
call ecce_print_module_exit('EFG','ok')
call util_flush(luout)

104
src/property/hnd_efgmap_z4.F
View file

@ -50,6 +50,10 @@ c bq variables (MV)
integer bq_ncent,i_cbq,i_qbq
integer nat_slc,typeprop
double precision elpotbq
c
logical docosmo
integer ncosbq
c
integer nder,l_rhoS,k_rhoS
integer ii,jj,count_efgtyp
integer g_densz4(3)
@ -292,13 +296,32 @@ c -----------------------------
i_cbq = geom_extbq_coord()
i_qbq = geom_extbq_charge()
end if
c
docosmo = .false.
ncosbq = 0
if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0))
& docosmo = .true.
c
c ----- collect and output results of all points -----
status = rtdb_parallel(.false.) ! FA-04-23-10
if (ga_nodeid().gt.0) goto 300
c
if (docosmo) then
if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc))
& call errquit('hnd_efgmap: rtdb get failed for nefc ',911,
& RTDB_ERR)
if (.not.ma_push_get(mt_dbl,nefc*3,'efcc',l_efcc,k_efcc))
& call errquit('hnd_efgmap: malloc k_efcc fail',911,ma_err)
if (.not.ma_push_get(mt_dbl,nefc,'efcz',l_efcz,k_efcz))
& call errquit('hnd_efgmap: malloc k_efcz fail',911,ma_err)
if (.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,
& dbl_mb(k_efcc))) call
& errquit('hnd_efgmap: rtdb get failed efcc',912,rtdb_err)
if (.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl,nefc,
& dbl_mb(k_efcz))) call
& errquit('hnd_efgmap: rtdb get failed efcz',913,rtdb_err)
end if ! docosmo
c
acc_vec=0 ! reset tvec accumulator <-- For NLMO analysis
c
do 230 iat=1,nat_slc
iat1=int_mb(k_AtNr+iat-1)
xp = dbl_mb(k_xyzpt +3*(iat1-1))
@ -331,41 +354,25 @@ c
c ----- form -efc- contribution -----
c from cosmo point charges !!!!
if (cosmo_last) then
if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc))
& call errquit('hnd_efgmap: rtdb get failed for nefc ',911,
& RTDB_ERR)
if (.not.ma_push_get(mt_dbl,nefc*3,'efcc',l_efcc,k_efcc))
& call errquit('hnd_efgmap: malloc k_efcc fail',911,ma_err)
if (.not.ma_push_get(mt_dbl,nefc,'efcz',l_efcz,k_efcz))
& call errquit('hnd_efgmap: malloc k_efcz fail',911,ma_err)
if (.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,
& dbl_mb(k_efcc))) call
& errquit('hnd_efgmap: rtdb get failed efcc',912,rtdb_err)
if (.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl,nefc,
& dbl_mb(k_efcz))) call
& errquit('hnd_efgmap: rtdb get failed efcz',913,rtdb_err)
if (docosmo) then
do i = 1,nefc
xn = dbl_mb(k_efcc+3*(i-1) ) - xp
yn = dbl_mb(k_efcc+3*(i-1)+1) - yp
zn = dbl_mb(k_efcc+3*(i-1)+2) - zp
rr = sqrt(xn*xn + yn*yn + zn*zn)
if (rr.lt.1.0d-3) then
write(luout,9993) xp,yp,zp,i
if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i
else
rr5=rr*rr*rr*rr*rr
efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5
efgyy = efgyy - dbl_mb(k_efcz+i-1)*yn*yn/rr5
efgzz = efgzz - dbl_mb(k_efcz+i-1)*zn*zn/rr5
efgxy = efgxy - dbl_mb(k_efcz+i-1)*xn*yn/rr5
efgxz = efgxz - dbl_mb(k_efcz+i-1)*xn*zn/rr5
efgyz = efgyz - dbl_mb(k_efcz+i-1)*yn*zn/rr5
endif
rr5=rr*rr*rr*rr*rr
efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5
efgyy = efgyy - dbl_mb(k_efcz+i-1)*yn*yn/rr5
efgzz = efgzz - dbl_mb(k_efcz+i-1)*zn*zn/rr5
efgxy = efgxy - dbl_mb(k_efcz+i-1)*xn*yn/rr5
efgxz = efgxz - dbl_mb(k_efcz+i-1)*xn*zn/rr5
efgyz = efgyz - dbl_mb(k_efcz+i-1)*yn*zn/rr5
endif
enddo
220 continue
if (.not.ma_chop_stack(l_efcc)) call
& errquit('hnd_efgmap: chop stack l_efcc',913,ma_err)
endif
end if ! docosmo
c
c adding external bq contributions(MV)
c ----------------------------------
@ -376,7 +383,7 @@ c ----------------------------------
zn = dbl_mb(i_cbq+3*(i-1)+2) - zp
rr = sqrt(xn*xn + yn*yn + zn*zn)
if (rr.lt.1.0d-3) then
write(luout,9993) xp,yp,zp,i
if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i
else
rr5=rr*rr*rr*rr*rr
efgxx = efgxx - dbl_mb(i_qbq+i-1)*xn*xn/rr5
@ -446,9 +453,11 @@ c & errquit('hnd_efgmap: geom_tag_to_element failed',0,GEOM_ERR)
call ecce_print2('EFG tensor',MT_DBL,vec,3,3,3)
c
c ----- print tensor components -----
write(luout,9998) iat1,symbol,xp,yp,zp
write(luout,9997)
write(luout,9995) (dbl_mb(k_efgs+6*(iat-1)+i),i=0,5)
if (ga_nodeid().eq.0) then
write(luout,9998) iat1,symbol,xp,yp,zp
write(luout,9997)
write(luout,9995) (dbl_mb(k_efgs+6*(iat-1)+i),i=0,5)
end if
c
c ----- diagonalize to get principal components and vectors -----
@ -467,13 +476,20 @@ c ------- copy eigenvectors, vec for NLMO analysis----- END
call ecce_print1('EFG eigenvalues',MT_DBL,eig,3)
call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3)
call ecce_print1('EFG asymmetry',MT_DBL,eta,1)
write(luout,9992)
write(luout,9991) eig(1),eig(2),eig(3),eta
write(luout,9988) ((vec(i,j),j=1,3),i=1,3)
write(luout,*) ' '
if (ga_nodeid().eq.0) then
write(luout,9992)
write(luout,9991) eig(1),eig(2),eig(3),eta
write(luout,9988) ((vec(i,j),j=1,3),i=1,3)
write(luout,*) ' '
end if
c
230 continue ! Assembling and printing next atom
c
if (docosmo) then
if (.not.ma_chop_stack(l_efcc)) call
& errquit('hnd_efgmap: chop stack l_efcc',913,ma_err)
endif
c
call ecce_print_module_exit('EFG','ok')
call util_flush(luout)
c
@ -546,8 +562,8 @@ c Terminate integrals
call schwarz_tidy()
call int_terminate()
return
9999 format(/,10x,23(1h-),/,10x,'Electric field gradient',
1 /,10x,23(1h-),/)
9999 format(/,10x,26(1h-),/,10x,'Z4-Electric field gradient',
1 /,10x,26(1h-),/)
9998 format(/,1x,60(1h-),/,3x,'Atom',6x,'X',9x,'Y',9x,'Z',/,1x,60(1h-),
1 /,i5,1x,a2,3f10.5,/,1x,60(1h-),/)
9997 format(1x,'Electric field gradient in molecular frame (a.u.)',/,

1
src/tools/GNUmakefile
View file

@ -500,7 +500,6 @@ else
ifdef EXP_GA
GA_DIR = ga-exp1
else
# GA_DIR = ga-5-1-1
GA_DIR = ga-5-2
endif
endif

1
src/tools/get-tools
View file

@ -29,7 +29,6 @@ CONFIG=$NWCHEM_TOP/src/config/makefile.h
GA_DEV_SVN=https://svn.pnl.gov/svn/hpctools/trunk/ga
GA_DEV=ga-dev
GA_STABLE_SVN=https://svn.pnl.gov/svn/hpctools/branches/ga-5-2 # Comment this line out for NWChem releases
#GA_STABLE_SVN=https://svn.pnl.gov/svn/hpctools/tags/ga-5-1-1 # For GA release 5.1.1
GA_STABLE=ga-5-2
GA_OLD_SVN=https://svn.pnl.gov/svn/hpctools/tags/ga-4-3 # For GA release 4.3
GA_OLD_SVN=https://svn.pnl.gov/svn/hpctools/branches/ga-4-3 # Comment this line out for NWChem releases

24
src/util/ga_lkain_2cpl3_ext.F
View file

@ -2664,10 +2664,14 @@ c start interation loop
c ---------------------
c
c 000000000000000 getting cphf filename to store 00000000 START
if (.not. rtdb_get(rtdb,'cphf3-aores:guess1',
& mt_int, 1,index4cphf)) call
$ errquit('ga_lkain_2cpl3_redmem: failed to read index4cphf ',
& 0, RTDB_ERR)
c if (.not. rtdb_get(rtdb,'cphf3-aores:guess1',
c & mt_int, 1,index4cphf)) call
c $ errquit('ga_lkain_2cpl3_redmem: failed to read index4cphf ',
c & 0, RTDB_ERR)
if (.not. rtdb_get(rtdb,'cphf3-aores:guess1',
& mt_int,1,index4cphf)) index4cphf = 0
ramanspc=.false.
status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc)
if (ramanspc) then
@ -3427,10 +3431,14 @@ c start interation loop
c ---------------------
c
c 000000000000000 getting cphf filename to store 00000000 START
if (.not. rtdb_get(rtdb,'cphf3-aores:guess1',
& mt_int, 1,index4cphf)) call
$ errquit('ga_lkain_2cpl3_redmem: failed to read index4cphf ',
& 0, RTDB_ERR)
c if (.not. rtdb_get(rtdb,'cphf3-aores:guess1',
c & mt_int, 1,index4cphf)) call
c $ errquit('ga_lkain_2cpl3_redmem: failed to read index4cphf ',
c & 0, RTDB_ERR)
if (.not. rtdb_get(rtdb,'cphf3-aores:guess1',
& mt_int,1,index4cphf)) index4cphf = 0
c
ramanspc=.false.
status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc)
if (ramanspc) then

6
src/vib/vib_wrtfreq.F
View file

@ -178,7 +178,11 @@ C00099 WRITE(6,*)EIGVAL(I),FREQ ! in case of error with format
WRITE (6,10023) temp
WRITE (6,10022) scalefreq
if (linear) write(6,10027)
if (linear) then
write(6,10027)
if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.))
& call errquit('vib: failed to set linear',555, RTDB_ERR)
endif
WRITE (6,10024) ezero*AUKCAL, ezero
WRITE (6,10025) ethermal*AUKCAL,ethermal
WRITE (6,10026) hthermal*AUKCAL,hthermal