Hallo,
here is the output for ch3+ from gamess, also the relevant
input is attached.
If I perform: ($?% is the prompt)
0% ~/local/bin/obabel -i gamout ch3+.out -o inchi
InChI=1S/CH3/h1H3
However
import sys
sys.path.insert(0,'/home/fc/local/lib')
import mybabel
mol=mybabel.OBMol()
conv=mybabel.OBConversion()
conv.SetInFormat('gamout')
conv.ReadFile(mol,"ch3+.out")
True
>>> mol.GetTotalCharge()
1
>>> mol.GetTotalSpinMultiplicity()
1
What am I getting wrong?
Fulvio
From: Chris Morley <c.mor...@gaseq.co.uk>
Subject: Re: [OpenBabel-Devel] add charge/mult input from gamout
Date: Sat, 29 Dec 2012 23:23:29 +0000
> On 26/12/2012 19:24, fulvio ciriaco wrote:
>> Hallo,
>> in the attached patch to openbabel current I made babel read the gamout
>> input parameters ICHARG and MULT containing total charge
>> and spin multiplicity.
>> I checked that it works from the babel python bindings.
>> However this did not solve my problem, i.e. obtain the right
>> InChI descriptor. InChI appears to be insensitive to global
>> charge setting.
>> Also bonds and aromaticity sensing are not affected by the
>> charge assignment.
>> Anyhow, thanks for the very smart tool
>
> Thank you for the bug report #852. I shall ensure that CML outputs the
> total charge and spin multiplicity if these are not 0 and 1 respectively.
>
> So that I can test the patch to gamessformat could you let me have a
> copy of your gamess output file?
>
> On the InChI difficulty, InChI output *is* sensitive to total charge:
>
> obabel -:[CH3] -:[CH3+] -oinchi
> InChI=1S/CH3/h1H3
> InChI=1S/CH3/h1H3/q+1
> 2 molecules converted
>
> so something else must be wrong.
>
> Chris
>
>
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$contrl icharg=1 $end
$basis gbasis=n31 ngauss=6 $end
$data
test ch3+
C1
C 6.0 -0.0000161805 0.0000000000 -0.3750370006
H 1.0 1.0766201989 -0.0000000000 -0.3348930828
H 1.0 -0.5383020092 0.9330744440 -0.3950349583
H 1.0 -0.5383020092 -0.9330744440 -0.3950349583
$end
running in /home/scratch//home/fc/Damiana/test/ch3+
----- GAMESS execution script -----
This job is running on host m4300fc
under operating system Linux at gio 3 gen 2013, 18.42.33, CET
Available scratch disk space at beginning of the job is
Filesystem 1M-blocks Used Available Use% Mounted on
/dev/sda7 64104 37181 23667 62% /home
scratch dir is /home/scratch//home/fc/Damiana/test/ch3+
/home/fc/bin/ddikick.x /home/fc/bin/gamess.00.x /home/fc/Damiana/test/ch3+.inp
-ddi 1 1 m4300fc:cpus=1
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/home/fc/bin/gamess.00.x /home/fc/Damiana/test/ch3+.inp
******************************************************
* GAMESS VERSION = 1 MAY 2012 (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) *
**************** 64 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,
ALBERT DEFUSCO, 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, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH:
ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
EXECUTION OF GAMESS BEGUN Thu Jan 3 18:42:33 2013
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl icharg=1 $end
INPUT CARD> $basis gbasis=n31 ngauss=6 $end
INPUT CARD> $data
INPUT CARD>test ch3+
INPUT CARD> C1
INPUT CARD> C 6.0 -0.0000161805 0.0000000000 -0.3750370006
INPUT CARD> H 1.0 1.0766201989 -0.0000000000 -0.3348930828
INPUT CARD> H 1.0 -0.5383020092 0.9330744440 -0.3950349583
INPUT CARD> H 1.0 -0.5383020092 -0.9330744440 -0.3950349583
INPUT CARD> $end
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 6 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
test ch3+
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -0.0000305767 0.0000000000 -0.7087171664
H 1.0 2.0345171688 -0.0000000000 -0.6328561617
H 1.0 -1.0172432960 1.7632550253 -0.7465078268
H 1.0 -1.0172432960 -1.7632550253 -0.7465078268
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 H 4 H
1 C 0.0000000 1.0773845 * 1.0773948 * 1.0773948 *
2 H 1.0773845 * 0.0000000 1.8660704 * 1.8660704 *
3 H 1.0773948 * 1.8660704 * 0.0000000 1.8661489 *
4 H 1.0773948 * 1.8660704 * 1.8661489 * 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 EXPONENT CONTRACTION COEFFICIENT(S)
C
1 S 1 3047.5248800 0.001834737132
1 S 2 457.3695180 0.014037322813
1 S 3 103.9486850 0.068842622264
1 S 4 29.2101553 0.232184443216
1 S 5 9.2866630 0.467941348435
1 S 6 3.1639270 0.362311985337
2 L 7 7.8682723 -0.119332419775 0.068999066591
2 L 8 1.8812885 -0.160854151696 0.316423960957
2 L 9 0.5442493 1.143456437840 0.744308290898
3 L 10 0.1687145 1.000000000000 1.000000000000
H
4 S 11 18.7311370 0.033494604338
4 S 12 2.8253944 0.234726953484
4 S 13 0.6401217 0.813757326146
5 S 14 0.1612778 1.000000000000
H
6 S 15 18.7311370 0.033494604338
6 S 16 2.8253944 0.234726953484
6 S 17 0.6401217 0.813757326146
7 S 18 0.1612778 1.000000000000
H
8 S 19 18.7311370 0.033494604338
8 S 20 2.8253944 0.234726953484
8 S 21 0.6401217 0.813757326146
9 S 22 0.1612778 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 9
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 15
NUMBER OF ELECTRONS = 8
CHARGE OF MOLECULE = 1
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4
NUMBER OF OCCUPIED ORBITALS (BETA ) = 4
TOTAL NUMBER OF ATOMS = 4
THE NUCLEAR REPULSION ENERGY IS 9.6916987169
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 1 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 1000000 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= 1000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 15 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= F
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 4657 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
4 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 14=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 100.00%
----------------------
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 89401 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
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 529
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 960
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1830
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2935
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 4296
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5972
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 9.6916987169
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 44 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 31961 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -39.0502073739 -39.0502073739 0.269398865 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -39.2100477533 -0.1598403795 0.080706851 0.028392040
3 2 0 -39.2158946974 -0.0058469440 0.012991907 0.010025433
4 3 0 -39.2162025018 -0.0003078045 0.003832488 0.001978276
5 4 0 -39.2162106445 -0.0000081426 0.000682206 0.000223432
6 5 0 -39.2162108688 -0.0000002244 0.000033443 0.000020378
7 6 0 -39.2162108709 -0.0000000021 0.000017628 0.000003777
8 7 0 -39.2162108710 -0.0000000001 0.000001782 0.000000692
9 8 0 -39.2162108710 -0.0000000000 0.000000137 0.000000085
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -39.2162108710 AFTER 9 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-11.6820 -1.2857 -0.9564 -0.9563 -0.2832
A A A A A
1 C 1 S 0.996309 -0.204644 0.000000 0.000005 0.000009
2 C 1 S 0.023480 0.453541 0.000000 -0.000012 -0.000017
3 C 1 X 0.000000 0.000013 0.000000 0.516841 -0.018707
4 C 1 Y -0.000000 0.000000 0.517197 -0.000000 0.000000
5 C 1 Z -0.000000 0.000012 0.000000 0.019248 0.502325
6 C 1 S -0.012845 0.374583 0.000000 -0.000012 -0.000047
7 C 1 X -0.000000 0.000005 0.000000 0.220385 -0.023233
8 C 1 Y -0.000000 -0.000000 0.220543 -0.000000 0.000000
9 C 1 Z -0.000000 0.000004 0.000000 0.008207 0.623851
10 H 2 S -0.000132 0.156533 0.000000 0.286684 0.000009
11 H 2 S 0.002793 0.021746 0.000000 0.121723 0.000011
12 H 3 S -0.000132 0.156526 0.248274 -0.143344 0.000009
13 H 3 S 0.002793 0.021747 0.105405 -0.060864 0.000011
14 H 4 S -0.000132 0.156526 -0.248274 -0.143344 0.000009
15 H 4 S 0.002793 0.021747 -0.105405 -0.060864 0.000011
6 7 8 9 10
-0.0209 0.0364 0.0364 0.4193 0.4194
A A A A A
1 C 1 S -0.139558 0.000010 -0.000000 -0.000001 0.000000
2 C 1 S 0.241743 -0.000018 -0.000000 0.000062 0.000000
3 C 1 X -0.000023 -0.363767 0.000000 -0.780043 -0.000000
4 C 1 Y -0.000000 0.000000 0.364029 0.000000 -0.780601
5 C 1 Z 0.000020 -0.013547 0.000000 -0.029050 -0.000000
6 C 1 S 2.139376 -0.000213 0.000000 -0.000026 -0.000000
7 C 1 X -0.000067 -1.459896 0.000000 1.838531 0.000000
8 C 1 Y -0.000000 0.000000 1.460987 -0.000000 1.840056
9 C 1 Z 0.000082 -0.054368 0.000000 0.068469 0.000000
10 H 2 S -0.066109 0.116231 -0.000000 -0.450605 -0.000000
11 H 2 S -1.091731 1.925413 -0.000000 -0.594626 -0.000000
12 H 3 S -0.066135 -0.058124 -0.100643 0.225339 -0.390253
13 H 3 S -1.091901 -0.962535 -1.667423 0.297264 -0.515152
14 H 4 S -0.066135 -0.058124 0.100643 0.225338 0.390253
15 H 4 S -1.091901 -0.962534 1.667423 0.297264 0.515152
11 12 13 14 15
0.4632 0.6123 0.8787 0.8980 0.8980
A A A A A
1 C 1 S 0.000005 -0.065351 0.048648 -0.000025 0.000000
2 C 1 S -0.000024 -1.161971 -1.739776 0.000752 0.000000
3 C 1 X -0.041240 -0.000062 0.000361 0.839690 -0.000000
4 C 1 Y -0.000000 0.000000 0.000000 0.000000 0.840267
5 C 1 Z 1.107369 0.000027 -0.000037 0.031271 -0.000000
6 C 1 S -0.000018 2.490020 3.302086 -0.001409 -0.000000
7 C 1 X 0.038871 0.000252 -0.000414 -1.018321 0.000000
8 C 1 Y -0.000000 0.000000 -0.000000 -0.000000 -1.018974
9 C 1 Z -1.043747 0.000060 0.000068 -0.037924 0.000000
10 H 2 S 0.000020 -0.585529 0.499594 -1.016606 0.000000
11 H 2 S 0.000005 -0.268375 -1.141323 1.540929 -0.000000
12 H 3 S 0.000020 -0.585535 0.500289 0.507925 -0.880202
13 H 3 S 0.000005 -0.268094 -1.142355 -0.769704 1.333989
14 H 4 S 0.000020 -0.585535 0.500289 0.507925 0.880202
15 H 4 S 0.000005 -0.268094 -1.142355 -0.769704 -1.333989
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -68.0552053924
TWO ELECTRON ENERGY = 19.1472958045
NUCLEAR REPULSION ENERGY = 9.6916987169
------------------
TOTAL ENERGY = -39.2162108710
ELECTRON-ELECTRON POTENTIAL ENERGY = 19.1472958045
NUCLEUS-ELECTRON POTENTIAL ENERGY = -107.3312399388
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.6916987169
------------------
TOTAL POTENTIAL ENERGY = -78.4922454175
TOTAL KINETIC ENERGY = 39.2760345465
VIRIAL RATIO (V/T) = 1.9984768402
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4
2.000000 2.000000 2.000000 2.000000
1 1.998352 1.498423 1.254907 1.254896
2 0.000549 0.167201 0.000000 0.496730
3 0.000549 0.167188 0.372546 0.124187
4 0.000549 0.167188 0.372547 0.124187
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99803 1.99223
2 C 1 S 0.80628 0.67994
3 C 1 X 0.88182 0.78918
4 C 1 Y 0.88304 0.79027
5 C 1 Z 0.00122 0.00109
6 C 1 S 0.69247 0.50950
7 C 1 X 0.37134 0.45829
8 C 1 Y 0.37186 0.45892
9 C 1 Z 0.00052 0.00064
10 H 2 S 0.51544 0.47416
11 H 2 S 0.14905 0.29916
12 H 3 S 0.51543 0.47415
13 H 3 S 0.14904 0.29916
14 H 4 S 0.51543 0.47415
15 H 4 S 0.14904 0.29916
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 4.9711504
2 0.3451433 0.3448240
3 0.3451421 -0.0127433 0.3448099
4 0.3451421 -0.0127433 -0.0127379 0.3448099
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.006578 -0.006578 5.680067 0.319933
2 H 0.664481 0.335519 0.773317 0.226683
3 H 0.664471 0.335529 0.773308 0.226692
4 H 0.664471 0.335529 0.773308 0.226692
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.077 0.875 1 3 1.077 0.875 1 4 1.077 0.875
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 2.624 2.624 -0.000
2 H 0.867 0.867 0.000
3 H 0.867 0.867 -0.000
4 H 0.867 0.867 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
-0.000022 0.000000 -0.708698 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000035 -0.000000 0.000043 0.000055
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jan 3 18:42:33 2013
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.24 + 0.20 = 0.44
----------------------------------------
ddikick.x: exited gracefully.
gio 3 gen 2013, 18.42.36, CET
------------------------------------------------------------------------------
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