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KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO
AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, YALI WANG, HUI LI
UNIVERSITY OF ZURICH:
ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
EXECUTION OF GAMESS BEGUN Mon Feb 20 17:25:37 2012
ECHO OF THE FIRST FEW INPUT CARDS INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=B3LYP RUNTYP=ENERGY $END
INPUT CARD> $SYSTEM TIMLIM=60 MWORDS=12 $END
INPUT CARD> $STATPT OPTTOL=1.0E-5 $END
INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NpFUNC=1 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>Methylene...1-A-1 state...RHF/STO-2G
INPUT CARD>C1
INPUT CARD>C 6
0.000000
0.000000
0.000000
INPUT CARD> $END
INPUT CARD>
INPUT CARD>
INPUT CARD>
12000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
------------GBASIS=N31
NDFUNC=
1
NPFUNC=
1
IGAUSS=
NFFUNC=
DIFFS=
6
0
F
POLAR=POPN31
DIFFSP=
F
BASNAM=
RUN TITLE
--------Methylene...1-A-1 state...RHF/STO-2G
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS
ATOM
C
ATOMIC
CHARGE
6.0
X
0.0000000000
0
COORDINATES (BOHR)
Y
0.0000000000
Z
0.0000000000
-----------------------------1 C
1 C
0.0000000
3.000
EXPONENT
CONTRACTION
C
1
1
1
1
1
1
1
2
3
4
5
6
3047.5248800
457.3695180
103.9486850
29.2101553
9.2866630
3.1639270
0.001834737132
0.014037322813
0.068842622264
0.232184443216
0.467941348435
0.362311985337
2
L
0.068999066591
2
L
0.316423960957
2
L
0.744308290898
7.8682723
-0.119332419775
1.8812885
-0.160854151696
0.5442493
1.143456437840
3
L
1.000000000000
10
0.1687145
1.000000000000
11
0.8000000
1.000000000000
S
S
S
S
S
S
NRAD =
NRAD0 =
SWOFF =
SWITCH=
THRESH=
96
24
5.00E-03
3.00E-04
0.00E+00
NLEB =
302
NLEB0 =
110
(PURE SCF -> DFT)
(COARSE -> TIGHT GRID)
GTHRE=
1.00E+00
RUNTYP=ENERGY
CITYP =NONE
TDDFT =NONE
ICHARG=
0
EXETYP=RUN
CCTYP =NONE
RELWFN=NONE
LOCAL =NONE
NUMGRD=
MAXIT =
30
AIMPAC=
F
GEOM =INPUT
ITOL =
20
UNITS =ANGS
FRIEND=
NOSYM =
MOLPLT=
IREST =
NORMP =
NZVAR =
0
F
0
0
GRDTYP=BEST
VBTYP =NONE
0
COORD
ICUT
QMTTOL= 1.0E-06
$SYSTEM OPTIONS
--------------REPLICATED MEMORY=
12000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI=
0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER
1 PROCESSORS IS
0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR=
12000000 WORDS.
TIMLIM=
60.00 MINUTES, OR
0.0 DAYS.
PARALL= F BALTYP= DLB
KDIAG=
0 COREFL= F
MXSEQ2=
300 MXSEQ3=
150
---------------PROPERTIES INPUT
---------------MOMENTS
IEMOM =
1
WHERE =COMASS
OUTPUT=BOTH
IEMINT=
0
FIELD
IEFLD =
0
WHERE =NUCLEI
OUTPUT=BOTH
IEFINT=
0
EXTRAPOLATION IN EFFECT
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO=
------------------------------INTEGRAL TRANSFORMATION OPTIONS
------------------------------NWORD =
0
CUTOFF = 1.0E-09
MPTRAN =
DIRTRF =
F
AOINTS =DUP
POTENTIAL
IEPOT =
0
WHERE =NUCLEI
OUTPUT=BOTH
DENSITY
IEDEN =
0
WHERE =NUCLEI
OUTPUT=BOTH
IEDINT=
0
MORB =
0
15
NOPK
NORB
NORDER=
PRTMO =
PUNMO =
0
MIX
F
TOLZ = 1.0E-08
SYMDEN=
F
TOLE = 1.0E-05
PURIFY=
F
ROUTINE.
302
110
EXCHANGE FUNCTIONAL
=B88&HFX
CORRELATION FUNCTIONAL=LYP88&VWN5
DFT THRESHOLD
=.138E-06
GRID CHANGE THRESHOLD =.300E-03
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT=
0.1687144782 OF TYPE -PON ATOM NUMBER
1 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT=
3047.5248800000 OF TYPE -SON ATOM NUMBER
1 HAS RADIAL NORMALIZATION= 1.000000
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS
REACHED.
ITER EX DEM
TOTAL ENERGY
E CHANGE DENSITY CHANGE
ERROR
1 0 0
-37.5477930024
-37.5477930024
0.243424135
0.516604637
* * *
INITIATING DIIS PROCEDURE
* * *
DIIS
2 1 0
-37.5884428912
-0.0406498887
0.024114655
0.027346272
3 2 0
-37.5885551414
-0.0001122502
0.002465152
0.002597351
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * *
INITIATING DIIS PROCEDURE
* * *
4 3 0
-37.7522117676
-0.1636566262
0.040020428
0.131594292
5 4 0
-37.7541775634
-0.0019657958
0.014062220
0.006482749
6 5 0
-37.7542140472
-0.0000364838
0.004770943
0.002646594
7 6 0
-37.7542253227
-0.0000112754
0.000045984
0.000021804
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * *
INITIATING DIIS PROCEDURE
* * *
8 7 0
-37.7541687255
0.0000565972
0.000594197
0.000545268
9 8 0
-37.7541687785
-0.0000000530
0.000204373
0.000088780
10 9 0
-37.7541687928
-0.0000000142
0.000028208
0.000018354
11 10 0
-37.7541687932
-0.0000000004
0.000000640
0.000000328
12 11 0
-37.7541687932
0.0000000000
0.000000033
0.000000019
----------------DENSITY CONVERGED
----------------TIME TO FORM FOCK OPERATORS=
TIME TO SOLVE SCF EQUATIONS=
0.6 SECONDS (
0.0 SECONDS (
0.0 SEC/ITER)
0.0 SEC/ITER)
-----------EIGENVECTORS
------------
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
1
2
3
4
5
6
7
8
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
S
S
X
Y
Z
S
X
Y
Z
XX
YY
ZZ
XY
XZ
YZ
1
-10.3136
A
0.992915
0.045715
-0.000000
-0.000000
-0.000000
-0.004859
-0.000000
-0.000000
-0.000000
-0.009481
-0.009618
-0.009618
-0.000000
-0.000000
-0.000000
2
-0.5278
A
-0.235417
0.503683
-0.000000
-0.000000
-0.000000
0.605731
-0.000000
-0.000000
-0.000000
-0.024489
-0.011517
-0.011517
-0.000000
-0.000000
-0.000000
3
-0.1895
A
-0.000000
-0.000000
0.635832
-0.000000
-0.000000
-0.000000
0.490349
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
4
-0.1281
A
-0.000000
-0.000000
-0.000000
-0.000000
0.603173
-0.000000
-0.000000
-0.000000
0.524836
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
5
-0.1281
A
-0.000000
-0.000000
-0.000000
0.603173
0.000000
-0.000000
-0.000000
0.524836
0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
S
S
X
Y
Z
S
X
Y
Z
XX
YY
ZZ
XY
XZ
YZ
6
0.5396
A
0.000000
0.000000
0.000000
0.000000
-1.056802
0.000000
0.000000
-0.000000
1.097814
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
7
0.5396
A
-0.000000
-0.000000
-0.000000
-1.056802
-0.000000
-0.000000
-0.000000
1.097814
0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
8
0.5491
A
-0.000000
-0.000000
-1.037480
-0.000000
-0.000000
-0.000000
1.113645
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
9
0.5883
A
0.052151
-1.455583
0.000000
0.000000
0.000000
1.655928
0.000000
0.000000
0.000000
-0.105876
-0.114895
-0.114895
0.000000
0.000000
0.000000
10
1.6685
A
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
-0.866025
0.866025
0.000000
0.000000
0.000000
S
S
X
Y
Z
S
X
Y
11
1.6685
A
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
12
1.6881
A
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
-0.000000
13
1.6881
A
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
14
1.7106
A
-0.006073
0.040226
0.000000
0.000000
0.000000
0.001260
0.000000
0.000000
15
3.7777
A
-0.433214
3.234709
0.000000
0.000000
0.000000
0.713023
0.000000
0.000000
9 C 1 Z
-0.000000 -0.000000
0.000000
0.000000
0.000000
10 C 1 XX
-0.000000 -0.000000
0.000000
0.985859 -1.748164
11 C 1 YY
0.000000 -0.000000
0.000000 -0.514005 -1.735588
12 C 1 ZZ
-0.000000 -0.000000
0.000000 -0.514005 -1.735588
13 C 1 XY
-0.000000
0.304998
0.952353
0.000000
0.000000
14 C 1 XZ
-0.000000
0.952353 -0.304998
0.000000
0.000000
15 C 1 YZ
1.000000 -0.000000
0.000000
0.000000
0.000000
...... END OF RHF CALCULATION ......
STEP CPU TIME =
0.59 TOTAL CPU TIME =
0.6 (
0.0 MIN)
TOTAL WALL CLOCK TIME=
0.7 SECONDS, CPU UTILIZATION IS 94.12%
-------------------------------------------------------------------PROPERTIES FOR THE B3LYP
DFT FUNCTIONAL (RHF TYPE) DENSITY
MATRIX
-----------------------------------------------------------------------------------ENERGY COMPONENTS
----------------WAVEFUNCTION NORMALIZATION =
1.0000000000
-50.4256077704
12.6714389772
0.0000000000
-----------------TOTAL ENERGY =
-37.7541687932
12.6714389772
-87.9236326472
0.0000000000
-----------------TOTAL POTENTIAL ENERGY =
-75.2521936700
TOTAL KINETIC ENERGY =
37.4980248768
VIRIAL RATIO (V/T) =
2.0068308642
2.000000
2.000000
2.000000
2.000000
2.000000
2.000000
3
4
5
6
7
8
9
10
11
12
13
14
15
C
C
C
C
C
C
C
C
C
C
C
C
C
1
1
1
1
1
1
1
1
1
1
1
1
1
X
Y
Z
S
X
Y
Z
XX
YY
ZZ
XY
XZ
YZ
1.16384
0.00000
0.00000
1.13873
0.83616
0.00000
0.00000
-0.03547
-0.01783
-0.01783
0.00000
0.00000
0.00000
1.13465
0.00000
0.00000
0.79571
0.86535
0.00000
0.00000
0.20790
0.22177
0.22177
0.00000
0.00000
0.00000
6.0000000
ORDER
CHARGE
-0.000000
TOTAL
VALENCE
0.000
BONDED
VALENCE
0.000
ORDER
FREE
VALENCE
0.000
--------------------ELECTROSTATIC MOMENTS
--------------------POINT
X
Y
Z (BOHR)
CHARGE
0.000000
0.000000
0.000000
0.00 (A.U.)
DX
DY
DZ
/D/ (DEBYE)
-0.000000
0.000000
0.000000
0.000000
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME =
0.02 TOTAL CPU TIME =
0.7 (
0.0 MIN)
TOTAL WALL CLOCK TIME=
0.7 SECONDS, CPU UTILIZATION IS 94.93%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Feb 20 17:25:38 2012
DDI: 263224 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------