Distributed Data Interface kickoff program.

Initiating 1 compute processes on 1 nodes to run the following command:

F:\WinGAMESS/gamess.10.exe K1
******************************************************
*
GAMESS VERSION = 1 OCT 2010 (R1)
*
*
FROM IOWA STATE UNIVERSITY
*
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
*
M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,
*
*
K.A.NGUYEN, S.J.SU, T.L.WINDUS,
*
*
TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY
*
*
J.COMPUT.CHEM. 14, 1347-1363(1993)
*
**************** 32 BIT LINUX VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM
DUDLEY,
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN
KEMP,
GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID
GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR
PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN

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

INTERNUCLEAR DISTANCES (ANGS.)

Z
0.0000000000

-----------------------------1 C
1 C

0.0000000

* ... LESS THAN

3.000

ATOMIC BASIS SET

---------------THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE
COEFFICIENT(S)

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

TOTAL NUMBER OF BASIS SET SHELLS

=
4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =
15
NUMBER OF ELECTRONS
=
6
CHARGE OF MOLECULE
=
0
SPIN MULTIPLICITY
=
1
NUMBER OF OCCUPIED ORBITALS (ALPHA)
=
3
NUMBER OF OCCUPIED ORBITALS (BETA )
=
3
TOTAL NUMBER OF ATOMS
=
1
THE NUCLEAR REPULSION ENERGY IS
0.0000000000
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
LEBEDEV GRID-BASED DFT OPTIONS
-----------------------------DFTTYP=B3LYP

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

GRIMME'S EMPIRICAL DISPERSION CORRECTION= F

$CONTRL OPTIONS
--------------SCFTYP=RHF
MPLEVL=
0
DFTTYP=B3LYP
MULT =
1
=UNIQUE
PP
=NONE
F
ISPHER=
-1
PLTORB=
F
NPRINT=
7
NORMF =
0
9
INTTYP=BEST

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

---------------------INTEGRAL INPUT OPTIONS

---------------------1 NORDER=
0 SCHWRZ=

-----------------------------------------THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1

-----------------------------------------A

DIMENSIONS OF THE SYMMETRY SUBSPACES ARE

=
15

..... DONE SETTING UP THE RUN .....

STEP CPU TIME =
0.00 TOTAL CPU TIME =
0.0 (
0.0 MIN)
TOTAL WALL CLOCK TIME=
0.0 SECONDS, CPU UTILIZATION IS
0.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME =
0.00 TOTAL CPU TIME =
0.0 (
0.0 MIN)
TOTAL WALL CLOCK TIME=
0.0 SECONDS, CPU UTILIZATION IS
0.00%
------------GUESS OPTIONS
------------GUESS =HUCKEL

NORB

NORDER=

PRTMO =

PUNMO =

0
MIX

F
TOLZ = 1.0E-08
SYMDEN=
F

TOLE = 1.0E-05
PURIFY=
F

INITIAL GUESS ORBITALS GENERATED BY HUCKEL

HUCKEL GUESS REQUIRES
2611 WORDS.

ROUTINE.

SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.

BOTH SET(S).
3 ORBITALS ARE OCCUPIED (
1 CORE ORBITALS).
2=A
3=A
4=A
5=A
6=A
7=A
8=A
9=A
10=A
11=A
12=A
13=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME =
0.00 TOTAL CPU TIME =
0.0 (
0.0 MIN)
TOTAL WALL CLOCK TIME=
0.0 SECONDS, CPU UTILIZATION IS
0.00%
---------------------AO INTEGRAL TECHNOLOGY
---------------------S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,

ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED

SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
-------------------2 ELECTRON INTEGRALS
-------------------THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING
15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES
90406 WORDS OF MEMORY.
II,JST,KST,LST = 1 1 1 1 NREC =
1 INTLOC =
1
II,JST,KST,LST = 2 1 1 1 NREC =
1 INTLOC =
2
II,JST,KST,LST = 3 1 1 1 NREC =
1 INTLOC =
34
II,JST,KST,LST = 4 1 1 1 NREC =
1 INTLOC = 214
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =
1188
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME =
0.05 TOTAL CPU TIME =
0.0 (
0.0 MIN)
TOTAL WALL CLOCK TIME=
0.1 SECONDS, CPU UTILIZATION IS 67.14%
-------------------------R-B3LYP SCF CALCULATION
-------------------------NUCLEAR ENERGY =
0.0000000000
MAXIT =
30
NPUNCH=
2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
MEMORY REQUIRED FOR RHF ITERS=
105318 WORDS.
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB=
TO THE COARSE GRID NRAD0= 24, NLEB0=

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)

FINAL R-B3LYP ENERGY IS

-37.7541687932 AFTER 12 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY =
-4.1848885565
TOTAL ELECTRON NUMBER
=
5.9999999474
LZ VALUE ANALYSIS FOR THE MOS
---------------------------------------MO
1 (
1) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
2 (
2) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
3 (
3) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
4 (
4) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
5 (
4) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
6 (
5) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
7 (
5) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
8 (
6) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
9 (
7) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
10 (
8) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
11 (
8) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
12 (
9) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
13 (
9) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
14 (
10) HAS LZ(WEIGHT)= 0.00(100.0%)
MO
15 (
11) HAS LZ(WEIGHT)= 0.00(100.0%)

-----------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

ONE ELECTRON ENERGY =

TWO ELECTRON ENERGY =
NUCLEAR REPULSION ENERGY =

-50.4256077704
12.6714389772
0.0000000000
-----------------TOTAL ENERGY =
-37.7541687932

ELECTRON-ELECTRON POTENTIAL ENERGY =

NUCLEUS-ELECTRON POTENTIAL ENERGY =
NUCLEUS-NUCLEUS POTENTIAL ENERGY =

12.6714389772
-87.9236326472
0.0000000000
-----------------TOTAL POTENTIAL ENERGY =
-75.2521936700
TOTAL KINETIC ENERGY =
37.4980248768
VIRIAL RATIO (V/T) =
2.0068308642

--------------------------------------MULLIKEN AND LOWDIN POPULATION ANALYSES

--------------------------------------ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1

2.000000

2.000000

2.000000

2.000000

2.000000

2.000000

----- POPULATIONS IN EACH AO ----MULLIKEN

LOWDIN
1 C 1 S
1.99347
1.98812
2 C 1 S
0.93893
0.56473

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

----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1
1

6.0000000

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS

ATOM
MULL.POP.
CHARGE
LOW.POP.
1 C
6.000000
0.000000
6.000000
------------------------------BOND ORDER AND VALENCE ANALYSIS
------------------------------BOND
BOND
ATOM PAIR DIST
ORDER
ATOM
1 C

ORDER

CHARGE
-0.000000

BOND ORDER THRESHOLD=0.050

BOND

ATOM PAIR DIST

TOTAL
VALENCE
0.000

BONDED
VALENCE
0.000

ORDER

ATOM PAIR DIST

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.
----------------------------------------

CPU timing information for all processes

========================================
0: 0.748 + 0.00 = 0.748
1: 0.00 + 0.15 = 0.15
---------------------------------------ddikick.x: exited gracefully.
----- accounting info -----