ERROR READING VARIABLE X0 в PC GAMESS

AlexKsen · Сообщение **AlexKsen** » Пт дек 23, 2016 8:07 pm

Уважаемые форумчене, помогите решить проблему.
Считаю TDDFT для BODIPY, а GAMESS дает мне ошибку: ERROR READING VARIABLE X0.

inp

$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$SCF DIRSCF=.T. DIIS=.T. DAMP=.T. SHIFT=.T. $END
$CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=CAMB3LYP TDDFT=EXCITE MAXIT=100 $END
$SYSTEM TIMLIM=1200 MWORDS=300 $END
$STATPT OPTTOL=0.0005 NSTEP=20 $END
$TDDFT NSTATE=10 IROOT=1 $END
$PCM SOLVNT=CHCL3 SMD=.T. $END

$DATA

Cnv 2
CARBON 6.0 0.000000000 3.353193000 -0.496021000
CARBON 6.0 0.000000000 2.528671000 -1.598565000
CARBON 6.0 0.000000000 1.206512000 -1.124499000
CARBON 6.0 0.000000000 0.000000000 -1.797817000
CARBON 6.0 0.000000000 -1.206512000 -1.124499000
CARBON 6.0 0.000000000 -2.528671000 -1.598565000
CARBON 6.0 0.000000000 -3.353193000 -0.496021000
CARBON 6.0 0.000000000 2.508619000 0.625079000
NITROGEN 7.0 0.000000000 1.246114000 0.257294000
NITROGEN 7.0 0.000000000 -1.246114000 0.257294000
CARBON 6.0 0.000000000 -2.508619000 0.625079000
BORON 5.0 0.000000000 0.000000000 1.207848000
FLUORINE 9.0 -1.127300000 0.000000000 1.985832000
FLUORINE 9.0 1.127300000 0.000000000 1.985832000
HYDROGEN 1.0 0.000000000 4.422919000 -0.475863000
HYDROGEN 1.0 0.000000000 2.818013000 -2.630612000
HYDROGEN 1.0 0.000000000 0.000000000 -2.872670000
HYDROGEN 1.0 0.000000000 -2.818013000 -2.630612000
HYDROGEN 1.0 0.000000000 -4.422919000 -0.475863000
HYDROGEN 1.0 0.000000000 2.778918000 1.662152000
HYDROGEN 1.0 0.000000000 -2.778918000 1.662152000
$END

out

[cut]Starting GAMESS at Thu Dec 22 20:55:49 MSK 2016. Host is node1180.eth0.mvs50k.jscc.ru.
******************************************************
* GAMESS VERSION = 1 MAY 2012 (R2) *
* 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 INTEL 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

PARALLEL VERSION RUNNING ON 64 PROCESSORS IN 8 NODES.

EXECUTION OF GAMESS BEGUN Thu Dec 22 20:56:38 2016

ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
INPUT CARD> $SCF DIRSCF=.T. DIIS=.T. DAMP=.T. SHIFT=.T. $END
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=CAMB3LYP TDDFT=EXCITE MAXIT=100 $END
INPUT CARD> $SYSTEM TIMLIM=1200 MWORDS=300 $END
INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=20 $END
INPUT CARD> $TDDFT NSTATE=10 IROOT=1 $END
INPUT CARD> $PCM SOLVNT=CHCL3 SMD=.T. $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>
INPUT CARD>Cnv 2
INPUT CARD>CARBON 6.0 0.000000000 3.353193000 -0.496021000
INPUT CARD>CARBON 6.0 0.000000000 2.528671000 -1.598565000
INPUT CARD>CARBON 6.0 0.000000000 1.206512000 -1.124499000
INPUT CARD>CARBON 6.0 0.000000000 0.000000000 -1.797817000
INPUT CARD>CARBON 6.0 0.000000000 -1.206512000 -1.124499000
INPUT CARD>CARBON 6.0 0.000000000 -2.528671000 -1.598565000
INPUT CARD>CARBON 6.0 0.000000000 -3.353193000 -0.496021000
INPUT CARD>CARBON 6.0 0.000000000 2.508619000 0.625079000
INPUT CARD>NITROGEN 7.0 0.000000000 1.246114000 0.257294000
INPUT CARD>NITROGEN 7.0 0.000000000 -1.246114000 0.257294000
INPUT CARD>CARBON 6.0 0.000000000 -2.508619000 0.625079000
INPUT CARD>BORON 5.0 0.000000000 0.000000000 1.207848000
INPUT CARD>FLUORINE 9.0 -1.127300000 0.000000000 1.985832000
INPUT CARD>FLUORINE 9.0 1.127300000 0.000000000 1.985832000
INPUT CARD>HYDROGEN 1.0 0.000000000 4.422919000 -0.475863000
INPUT CARD>HYDROGEN 1.0 0.000000000 2.818013000 -2.630612000
INPUT CARD>HYDROGEN 1.0 0.000000000 0.000000000 -2.872670000
INPUT CARD>HYDROGEN 1.0 0.000000000 -2.818013000 -2.630612000
INPUT CARD>HYDROGEN 1.0 0.000000000 -4.422919000 -0.475863000
INPUT CARD>HYDROGEN 1.0 0.000000000 2.778918000 1.662152000
INPUT CARD>HYDROGEN 1.0 0.000000000 -2.778918000 1.662152000
INPUT CARD> $END
300000000 WORDS OF MEMORY AVAILABLE

BASIS OPTIONS
-------------
GBASIS=N311 IGAUSS= 6 POLAR=POPN311
NDFUNC= 1 NFFUNC= 0 DIFFSP= F
NPFUNC= 1 DIFFS= F BASNAM=[/cut]

RUN TITLE
---------

THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
**** ERROR READING VARIABLE X0 CHECK COLUMN 1
CARBON 6.0 0.000000000 3.353193000 -0.496021000
....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Dec 22 20:56:39 2016
0 WORDS OF DYNAMIC MEMORY USED
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 2.63%
[cut]DDI Process 0: Killing remaining DDI processes.
DDI Process 64: TCP Error in Recv.
TCP recv error: Unknown.
TCP recv error: return value errno=1400191360
DDI Process 64: Killing remaining DDI processes.
DDI Process 105: TCP Error in Recv. DDI Process 121: TCP Error in Recv.
TCP recv error: Unknown.
TCP recv error: return value errno=-1047185024
DDI Proces TCP recv error: Unknown.
or in Recv DDI Process 66: TCP Error in Recv.
TCP recv error: Unknown T DDI Process 82: TCP Error in Recv.
TCP recv DDI Pr DDI Proce DDI Process 79: TCP Error TCP recv TCP recv error: return value errno=173992 DDI Process 126: TCP TCP recv error DDI Proces DDI Process 108: TCP Error in Recv.
TCP recv error: Unkn TCP recv error: Unknown.
error TCP recv error: Unknown.
DDI Process 125: TCP Error in Recv.
cv.
s.
TCP recv error: return value errno=-1386923648
70 DDI Process 97: Kill DDI Process 71: TCP recv err TCP re TCP recv error: Unknown.
4
s.
DDI Process 123: Killing remaining DDI processes.
DDI Process 127: TCP Error in Recv.
rror: return value errno=181746048
CP recv error: Unknown.
value errno=538261888
2125805952
=-80397952
TCP recv error: return value errno=1739929984
rn value errno=-80397952
TCP recv error: Unknown.
TCP recv error: return value errno=181746048
DDI Process 119: Killing rem DDI Process 101: Killing remaining DDI processes.
DDI Process 103: TCP Error TCP recv error: return value errno=-80397952
DDI Process 110: Killing remaining DDI processes.
DDI Process 82: Killing remai DDI Process 93: Kil TCP recv error: return value errno=-1386923648
P r TCP recv error: return value errno=538261888
DDI Process 95: Killing remaining DDI processes.
ue errno=-1047185024
TCP recv error: Unknown.
TCP recv error: return value errno=2125805952
DDI Process 103: Killing remaining DDI processes.
ocess 122: Killing remaining DDI processes. DDI Process 124: Killing remaining DDI processes.
TCP recv error: return value errno=-1047185024
DDI Process 69: Killing remaining DDI processes.
DDI Process 71: Killing remaining DDI processes.
DI Process 125: Killing remaining DDI processes.
DDI Process 127: Killing remaining DDI processes.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1153.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1178.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1154.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1179.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1180.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1180.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1180.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1180.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1180.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1180.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1180.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1177.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1177.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1177.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1177.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1177.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1176.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1177.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1180.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1177.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1155.eth0.mvs50k.jscc.ru.
GAMESS execution finished at Thu Dec 22 20:56:42 MSK 2016. Host is node1177.eth0.mvs50k.jscc.ru.[/cut]

Shorku · Сообщение **Shorku** » Пт дек 23, 2016 9:35 pm

гамесс хочет только уникальные атомы

Auld-Bore · Сообщение **Auld-Bore** » Сб дек 24, 2016 4:36 am

Пустая строка после идентификатора группы CNV 2 ?

Shorku · Сообщение **Shorku** » Сб дек 24, 2016 10:37 am

упс

madschumacher · Сообщение **madschumacher** » Сб дек 24, 2016 10:46 am

Shorku писал(а):
Auld-Bore писал(а):Пустая строка после идентификатора группы CNV 2 ?
не нужна

?!

мануал к GAMESS US (секция $DATA) писал(а): Cards -3- and -4- are quite complicated, and are rarely given. A *SINGLE* blank card may replace both cards -3- and -4-, to select the 'master frame', which is defined on the next page. If you choose to enter a blank line, skip to one of the -5- input sequences.
Note! If the point group is C1 (no symmetry), skip over cards -3- and -4- (which means no blank card).

Shorku · Сообщение **Shorku** » Сб дек 24, 2016 10:59 am

madschumacher писал(а):
Shorku писал(а):
Auld-Bore писал(а):Пустая строка после идентификатора группы CNV 2 ?
не нужна
?!

мануал к GAMESS US (секция $DATA) писал(а): Cards -3- and -4- are quite complicated, and are rarely given. A *SINGLE* blank card may replace both cards -3- and -4-, to select the 'master frame', which is defined on the next page. If you choose to enter a blank line, skip to one of the -5- input sequences.
Note! If the point group is C1 (no symmetry), skip over cards -3- and -4- (which means no blank card).

my bad

AlexKsen · Сообщение **AlexKsen** » Вс дек 25, 2016 10:17 am

Запустил расчет с новым inp

$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$SCF DIRSCF=.T. DIIS=.T. DAMP=.T. SHIFT=.T. $END
$CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=CAMB3LYP TDDFT=EXCITE MAXIT=100 $END
$SYSTEM TIMLIM=1200 MWORDS=300 $END
$STATPT OPTTOL=0.0005 NSTEP=20 $END
$TDDFT NSTATE=10 IROOT=1 $END
$PCM SOLVNT=CHCL3 SMD=.T. $END

$DATA

Cnv 2

В итоге получил новую ошибку:
THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING

Код: Выделить всё

 INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END                             
 INPUT CARD> $SCF DIRSCF=.T. DIIS=.T. DAMP=.T. SHIFT=.T. $END                               
 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=CAMB3LYP TDDFT=EXCITE MAXIT=100 $END   
 INPUT CARD> $SYSTEM TIMLIM=1200 MWORDS=300 $END                                            
 INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=20 $END                                            
 INPUT CARD> $TDDFT NSTATE=10 IROOT=1 $END                                                  
 INPUT CARD> $PCM SOLVNT=CHCL3 SMD=.T. $END                                                 
 INPUT CARD>                                                                                
 INPUT CARD> $DATA                                                                          
 INPUT CARD>                                                                                
 INPUT CARD>Cnv 2                                                                           
 INPUT CARD>                                                                                
 INPUT CARD>CARBON      6.0      0.000000000         3.353193000        -0.496021000        
 INPUT CARD>CARBON      6.0      0.000000000         2.528671000        -1.598565000        
 INPUT CARD>CARBON      6.0      0.000000000         1.206512000        -1.124499000        
 INPUT CARD>CARBON      6.0      0.000000000         0.000000000        -1.797817000        
 INPUT CARD>CARBON      6.0      0.000000000        -1.206512000        -1.124499000        
 INPUT CARD>CARBON      6.0      0.000000000        -2.528671000        -1.598565000        
 INPUT CARD>CARBON      6.0      0.000000000        -3.353193000        -0.496021000        
 INPUT CARD>CARBON      6.0      0.000000000         2.508619000         0.625079000        
 INPUT CARD>NITROGEN    7.0      0.000000000         1.246114000         0.257294000        
 INPUT CARD>NITROGEN    7.0      0.000000000        -1.246114000         0.257294000        
 INPUT CARD>CARBON      6.0      0.000000000        -2.508619000         0.625079000        
 INPUT CARD>BORON       5.0      0.000000000         0.000000000         1.207848000        
 INPUT CARD>FLUORINE    9.0     -1.127300000         0.000000000         1.985832000        
 INPUT CARD>FLUORINE    9.0      1.127300000         0.000000000         1.985832000        
 INPUT CARD>HYDROGEN    1.0      0.000000000         4.422919000        -0.475863000        
 INPUT CARD>HYDROGEN    1.0      0.000000000         2.818013000        -2.630612000        
 INPUT CARD>HYDROGEN    1.0      0.000000000         0.000000000        -2.872670000        
 INPUT CARD>HYDROGEN    1.0      0.000000000        -2.818013000        -2.630612000        
 INPUT CARD>HYDROGEN    1.0      0.000000000        -4.422919000        -0.475863000        
 INPUT CARD>HYDROGEN    1.0      0.000000000         2.778918000         1.662152000        
 INPUT CARD>HYDROGEN    1.0      0.000000000        -2.778918000         1.662152000        
 INPUT CARD> $END                                                                           
  300000000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=N311         IGAUSS=       6      POLAR=POPN311 
     NDFUNC=       1     NFFUNC=       0     DIFFSP=       F
     NPFUNC=       1      DIFFS=       F     BASNAM=        


     RUN TITLE
     ---------
                                                                                 

 THE POINT GROUP OF THE MOLECULE IS CNV     
 THE ORDER OF THE PRINCIPAL AXIS IS     2

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 CARBON      6.0     0.0000000000       -6.3366159539       -0.9373437742
 CARBON      6.0     0.0000000000        6.3366159539       -0.9373437742
 CARBON      6.0     0.0000000000       -4.7784953031       -3.0208498236
 CARBON      6.0     0.0000000000        4.7784953031       -3.0208498236
 CARBON      6.0     0.0000000000       -2.2799770809       -2.1249949835
 CARBON      6.0     0.0000000000        2.2799770809       -2.1249949835
 CARBON      6.0     0.0000000000        0.0000000000       -3.3973815061
 CARBON      6.0     0.0000000000       -2.2799770809       -2.1249949835
 CARBON      6.0     0.0000000000       -4.7784953031       -3.0208498236
 CARBON      6.0     0.0000000000       -6.3366159539       -0.9373437742
 CARBON      6.0     0.0000000000       -4.7406025176        1.1812280307
 CARBON      6.0     0.0000000000        4.7406025176        1.1812280307
 NITROGEN    7.0     0.0000000000       -2.3548140095        0.4862151583
 NITROGEN    7.0     0.0000000000        2.3548140095        0.4862151583
 NITROGEN    7.0     0.0000000000       -2.3548140095        0.4862151583
 CARBON      6.0     0.0000000000       -4.7406025176        1.1812280307
 BORON       5.0     0.0000000000        0.0000000000        2.2825017548
 FLUORINE    9.0     2.1302881060        0.0000000000        3.7526783376
 FLUORINE    9.0    -2.1302881060        0.0000000000        3.7526783376
 FLUORINE    9.0     2.1302881060        0.0000000000        3.7526783376
 HYDROGEN    1.0     0.0000000000       -8.3581049759       -0.8992506777
 HYDROGEN    1.0     0.0000000000        8.3581049759       -0.8992506777
 HYDROGEN    1.0     0.0000000000       -5.3252723998       -4.9711358600
 HYDROGEN    1.0     0.0000000000        5.3252723998       -4.9711358600
 HYDROGEN    1.0     0.0000000000        0.0000000000       -5.4285591531
 HYDROGEN    1.0     0.0000000000       -5.3252723998       -4.9711358600
 HYDROGEN    1.0     0.0000000000       -8.3581049759       -0.8992506777
 HYDROGEN    1.0     0.0000000000       -5.2513935623        3.1410118299
 HYDROGEN    1.0     0.0000000000        5.2513935623        3.1410118299
 HYDROGEN    1.0     0.0000000000       -5.2513935623        3.1410118299

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 CARB       2 CARB       3 CARB       4 CARB       5 CARB  

   1 CARB    0.0000000    6.7063860    1.3767497 *  5.9843068    2.2367888 *
   2 CARB    6.7063860    0.0000000    5.9843068    1.3767497 *  4.6028137  
   3 CARB    1.3767497 *  5.9843068    0.0000000    5.0573420    1.4045793 *
   4 CARB    5.9843068    1.3767497 *  5.0573420    0.0000000    3.7651468  
   5 CARB    2.2367888 *  4.6028137    1.4045793 *  3.7651468    0.0000000  
   6 CARB    4.6028137    2.2367888 *  3.7651468    1.4045793 *  2.4130240 *
   7 CARB    3.5970232    3.5970232    2.5365091 *  2.5365091 *  1.3816759 *
   8 CARB    2.2367888 *  4.6028137    1.4045793 *  3.7651468    0.0000000 *
   9 CARB    1.3767497 *  5.9843068    0.0000000 *  5.0573420    1.4045793 *
  10 CARB    0.0000000 *  6.7063860    1.3767497 *  5.9843068    2.2367888 *
  11 CARB    1.4036276 *  5.9680571    2.2237344 *  5.5062585    2.1809415 *
  12 CARB    5.9680571    1.4036276 *  5.5062585    2.2237344 *  4.1064853  
  13 NITR    2.2376920 *  4.6605910    2.2559178 *  4.2063303    1.3823604 *
  14 NITR    4.6605910    2.2376920 *  4.2063303    2.2559178 *  2.8150890 *
  15 NITR    2.2376920 *  4.6605910    2.2559178 *  4.2063303    1.3823604 *
  16 CARB    1.4036276 *  5.9680571    2.2237344 *  5.5062585    2.1809415 *
  17 BORO    3.7612595    3.7612595    3.7775827    3.7775827    2.6259310 *
  18 FLUO    4.3213774    4.3213774    4.5291152    4.5291152    3.5214536  
  19 FLUO    4.3213774    4.3213774    4.5291152    4.5291152    3.5214536  
  20 FLUO    4.3213774    4.3213774    4.5291152    4.5291152    3.5214536  
  21 HYDR    1.0699159 *  7.7761381    2.2019617 *  7.0416662    3.2811587  
  22 HYDR    7.7761381    1.0699159 *  7.0416662    2.2019617 *  5.6666765  
  23 HYDR    2.2006582 *  6.5299512    1.0718394 *  5.4453788    2.2057452 *
  24 HYDR    6.5299512    2.2006582 *  5.4453788    1.0718394 *  4.2971127  
  25 HYDR    4.1100321    4.1100321    2.8315227 *  2.8315227 *  2.1240935 *
  26 HYDR    2.2006582 *  6.5299512    1.0718394 *  5.4453788    2.2057452 *
  27 HYDR    1.0699159 *  7.7761381    2.2019617 *  7.0416662    3.2811587  
  28 HYDR    2.2332717 *  6.5008073    3.2703056    6.2291875    3.1996694  
  29 HYDR    6.5008073    2.2332717 *  6.2291875    3.2703056    4.8630316  
  30 HYDR    2.2332717 *  6.5008073    3.2703056    6.2291875    3.1996694  

                6 CARB       7 CARB       8 CARB       9 CARB      10 CARB  

   1 CARB    4.6028137    3.5970232    2.2367888 *  1.3767497 *  0.0000000 *
   2 CARB    2.2367888 *  3.5970232    4.6028137    5.9843068    6.7063860  
   3 CARB    3.7651468    2.5365091 *  1.4045793 *  0.0000000 *  1.3767497 *
   4 CARB    1.4045793 *  2.5365091 *  3.7651468    5.0573420    5.9843068  
   5 CARB    2.4130240 *  1.3816759 *  0.0000000 *  1.4045793 *  2.2367888 *
   6 CARB    0.0000000    1.3816759 *  2.4130240 *  3.7651468    4.6028137  
   7 CARB    1.3816759 *  0.0000000    1.3816759 *  2.5365091 *  3.5970232  
   8 CARB    2.4130240 *  1.3816759 *  0.0000000    1.4045793 *  2.2367888 *
   9 CARB    3.7651468    2.5365091 *  1.4045793 *  0.0000000    1.3767497 *
  10 CARB    4.6028137    3.5970232    2.2367888 *  1.3767497 *  0.0000000  
  11 CARB    4.1064853    3.4876345    2.1809415 *  2.2237344 *  1.4036276 *
  12 CARB    2.1809415 *  3.4876345    4.1064853    5.5062585    5.9680571  
  13 NITR    2.8150890 *  2.4033895 *  1.3823604 *  2.2559178 *  2.2376920 *
  14 NITR    1.3823604 *  2.4033895 *  2.8150890 *  4.2063303    4.6605910  
  15 NITR    2.8150890 *  2.4033895 *  1.3823604 *  2.2559178 *  2.2376920 *
  16 CARB    4.1064853    3.4876345    2.1809415 *  2.2237344 *  1.4036276 *
  17 BORO    2.6259310 *  3.0056650    2.6259310 *  3.7775827    3.7612595  
  18 FLUO    3.5214536    3.9480128    3.5214536    4.5291152    4.3213774  
  19 FLUO    3.5214536    3.9480128    3.5214536    4.5291152    4.3213774  
  20 FLUO    3.5214536    3.9480128    3.5214536    4.5291152    4.3213774  
  21 HYDR    5.6666765    4.6162512    3.2811587    2.2019617 *  1.0699159 *
  22 HYDR    3.2811587    4.6162512    5.6666765    7.0416662    7.7761381  
  23 HYDR    4.2971127    2.9384936 *  2.2057452 *  1.0718394 *  2.2006582 *
  24 HYDR    2.2057452 *  2.9384936 *  4.2971127    5.4453788    6.5299512  
  25 HYDR    2.1240935 *  1.0748530 *  2.1240935 *  2.8315227 *  4.1100321  
  26 HYDR    4.2971127    2.9384936 *  2.2057452 *  1.0718394 *  2.2006582 *
  27 HYDR    5.6666765    4.6162512    3.2811587    2.2019617 *  1.0699159 *
  28 HYDR    4.8630316    4.4377664    3.1996694    3.2703056    2.2332717 *
  29 HYDR    3.1996694    4.4377664    4.8630316    6.2291875    6.5008073  
  30 HYDR    4.8630316    4.4377664    3.1996694    3.2703056    2.2332717 *

               11 CARB      12 CARB      13 NITR      14 NITR      15 NITR  

   1 CARB    1.4036276 *  5.9680571    2.2376920 *  4.6605910    2.2376920 *
   2 CARB    5.9680571    1.4036276 *  4.6605910    2.2376920 *  4.6605910  
   3 CARB    2.2237344 *  5.5062585    2.2559178 *  4.2063303    2.2559178 *
   4 CARB    5.5062585    2.2237344 *  4.2063303    2.2559178 *  4.2063303  
   5 CARB    2.1809415 *  4.1064853    1.3823604 *  2.8150890 *  1.3823604 *
   6 CARB    4.1064853    2.1809415 *  2.8150890 *  1.3823604 *  2.8150890 *
   7 CARB    3.4876345    3.4876345    2.4033895 *  2.4033895 *  2.4033895 *
   8 CARB    2.1809415 *  4.1064853    1.3823604 *  2.8150890 *  1.3823604 *
   9 CARB    2.2237344 *  5.5062585    2.2559178 *  4.2063303    2.2559178 *
  10 CARB    1.4036276 *  5.9680571    2.2376920 *  4.6605910    2.2376920 *
  11 CARB    0.0000000    5.0172380    1.3149847 *  3.7727027    1.3149847 *
  12 CARB    5.0172380    0.0000000    3.7727027    1.3149847 *  3.7727027  
  13 NITR    1.3149847 *  3.7727027    0.0000000    2.4922280 *  0.0000000 *
  14 NITR    3.7727027    1.3149847 *  2.4922280 *  0.0000000    2.4922280 *
  15 NITR    1.3149847 *  3.7727027    0.0000000 *  2.4922280 *  0.0000000  
  16 CARB    0.0000000 *  5.0172380    1.3149847 *  3.7727027    1.3149847 *
  17 BORO    2.5754202 *  2.5754202 *  1.5672757 *  1.5672757 *  1.5672757 *
  18 FLUO    3.0684888    3.0684888    2.4106947 *  2.4106947 *  2.4106947 *
  19 FLUO    3.0684888    3.0684888    2.4106947 *  2.4106947 *  2.4106947 *
  20 FLUO    3.0684888    3.0684888    2.4106947 *  2.4106947 *  2.4106947 *
  21 HYDR    2.2083065 *  7.0184252    3.2603081    5.7162448    3.2603081  
  22 HYDR    7.0184252    2.2083065 *  5.7162448    3.2603081    5.7162448  
  23 HYDR    3.2703591    6.2427984    3.2879884    4.9856925    3.2879884  
  24 HYDR    6.2427984    3.2703591    4.9856925    3.2879884    4.9856925  
  25 HYDR    4.3043487    4.3043487    3.3688981    3.3688981    3.3688981  
  26 HYDR    3.2703591    6.2427984    3.2879884    4.9856925    3.2879884  
  27 HYDR    2.2083065 *  7.0184252    3.2603081    5.7162448    3.2603081  
  28 HYDR    1.0717192 *  5.3882806    2.0792100 *  4.2631571    2.0792100 *
  29 HYDR    5.3882806    1.0717192 *  4.2631571    2.0792100 *  4.2631571  
  30 HYDR    1.0717192 *  5.3882806    2.0792100 *  4.2631571    2.0792100 *

               16 CARB      17 BORO      18 FLUO      19 FLUO      20 FLUO  

   1 CARB    1.4036276 *  3.7612595    4.3213774    4.3213774    4.3213774  
   2 CARB    5.9680571    3.7612595    4.3213774    4.3213774    4.3213774  
   3 CARB    2.2237344 *  3.7775827    4.5291152    4.5291152    4.5291152  
   4 CARB    5.5062585    3.7775827    4.5291152    4.5291152    4.5291152  
   5 CARB    2.1809415 *  2.6259310 *  3.5214536    3.5214536    3.5214536  
   6 CARB    4.1064853    2.6259310 *  3.5214536    3.5214536    3.5214536  
   7 CARB    3.4876345    3.0056650    3.9480128    3.9480128    3.9480128  
   8 CARB    2.1809415 *  2.6259310 *  3.5214536    3.5214536    3.5214536  
   9 CARB    2.2237344 *  3.7775827    4.5291152    4.5291152    4.5291152  
  10 CARB    1.4036276 *  3.7612595    4.3213774    4.3213774    4.3213774  
  11 CARB    0.0000000 *  2.5754202 *  3.0684888    3.0684888    3.0684888  
  12 CARB    5.0172380    2.5754202 *  3.0684888    3.0684888    3.0684888  
  13 NITR    1.3149847 *  1.5672757 *  2.4106947 *  2.4106947 *  2.4106947 *
  14 NITR    3.7727027    1.5672757 *  2.4106947 *  2.4106947 *  2.4106947 *
  15 NITR    1.3149847 *  1.5672757 *  2.4106947 *  2.4106947 *  2.4106947 *
  16 CARB    0.0000000    2.5754202 *  3.0684888    3.0684888    3.0684888  
  17 BORO    2.5754202 *  0.0000000    1.3696950 *  1.3696950 *  1.3696950 *
  18 FLUO    3.0684888    1.3696950 *  0.0000000    2.2546000 *  0.0000000 *
  19 FLUO    3.0684888    1.3696950 *  2.2546000 *  0.0000000    2.2546000 *
  20 FLUO    3.0684888    1.3696950 *  0.0000000 *  2.2546000 *  0.0000000  
  21 HYDR    2.2083065 *  4.7325569    5.1858423    5.1858423    5.1858423  
  22 HYDR    7.0184252    4.7325569    5.1858423    5.1858423    5.1858423  
  23 HYDR    3.2703591    4.7618245    5.5248129    5.5248129    5.5248129  
  24 HYDR    6.2427984    4.7618245    5.5248129    5.5248129    5.5248129  
  25 HYDR    4.3043487    4.0805180    4.9875692    4.9875692    4.9875692  
  26 HYDR    3.2703591    4.7618245    5.5248129    5.5248129    5.5248129  
  27 HYDR    2.2083065 *  4.7325569    5.1858423    5.1858423    5.1858423  
  28 HYDR    1.0717192 *  2.8158085 *  3.0162824    3.0162824    3.0162824  
  29 HYDR    5.3882806    2.8158085 *  3.0162824    3.0162824    3.0162824  
  30 HYDR    1.0717192 *  2.8158085 *  3.0162824    3.0162824    3.0162824  

               21 HYDR      22 HYDR      23 HYDR      24 HYDR      25 HYDR  

   1 CARB    1.0699159 *  7.7761381    2.2006582 *  6.5299512    4.1100321  
   2 CARB    7.7761381    1.0699159 *  6.5299512    2.2006582 *  4.1100321  
   3 CARB    2.2019617 *  7.0416662    1.0718394 *  5.4453788    2.8315227 *
   4 CARB    7.0416662    2.2019617 *  5.4453788    1.0718394 *  2.8315227 *
   5 CARB    3.2811587    5.6666765    2.2057452 *  4.2971127    2.1240935 *
   6 CARB    5.6666765    3.2811587    4.2971127    2.2057452 *  2.1240935 *
   7 CARB    4.6162512    4.6162512    2.9384936 *  2.9384936 *  1.0748530 *
   8 CARB    3.2811587    5.6666765    2.2057452 *  4.2971127    2.1240935 *
   9 CARB    2.2019617 *  7.0416662    1.0718394 *  5.4453788    2.8315227 *
  10 CARB    1.0699159 *  7.7761381    2.2006582 *  6.5299512    4.1100321  
  11 CARB    2.2083065 *  7.0184252    3.2703591    6.2427984    4.3043487  
  12 CARB    7.0184252    2.2083065 *  6.2427984    3.2703591    4.3043487  
  13 NITR    3.2603081    5.7162448    3.2879884    4.9856925    3.3688981  
  14 NITR    5.7162448    3.2603081    4.9856925    3.2879884    3.3688981  
  15 NITR    3.2603081    5.7162448    3.2879884    4.9856925    3.3688981  
  16 CARB    2.2083065 *  7.0184252    3.2703591    6.2427984    4.3043487  
  17 BORO    4.7325569    4.7325569    4.7618245    4.7618245    4.0805180  
  18 FLUO    5.1858423    5.1858423    5.5248129    5.5248129    4.9875692  
  19 FLUO    5.1858423    5.1858423    5.5248129    5.5248129    4.9875692  
  20 FLUO    5.1858423    5.1858423    5.5248129    5.5248129    4.9875692  
  21 HYDR    0.0000000    8.8458380    2.6867576 *  7.5547362    5.0305960  
  22 HYDR    8.8458380    0.0000000    7.5547362    2.6867576 *  5.0305960  
  23 HYDR    2.6867576 *  7.5547362    0.0000000    5.6360260    2.8283899 *
  24 HYDR    7.5547362    2.6867576 *  5.6360260    0.0000000    2.8283899 *
  25 HYDR    5.0305960    5.0305960    2.8283899 *  2.8283899 *  0.0000000  
  26 HYDR    2.6867576 *  7.5547362    0.0000000 *  5.6360260    2.8283899 *
  27 HYDR    0.0000000 *  8.8458380    2.6867576 *  7.5547362    5.0305960  
  28 HYDR    2.6970071 *  7.5124939    4.2929420    7.0536132    5.3185520  
  29 HYDR    7.5124939    2.6970071 *  7.0536132    4.2929420    5.3185520  
  30 HYDR    2.6970071 *  7.5124939    4.2929420    7.0536132    5.3185520  

               26 HYDR      27 HYDR      28 HYDR      29 HYDR      30 HYDR  

   1 CARB    2.2006582 *  1.0699159 *  2.2332717 *  6.5008073    2.2332717 *
   2 CARB    6.5299512    7.7761381    6.5008073    2.2332717 *  6.5008073  
   3 CARB    1.0718394 *  2.2019617 *  3.2703056    6.2291875    3.2703056  
   4 CARB    5.4453788    7.0416662    6.2291875    3.2703056    6.2291875  
   5 CARB    2.2057452 *  3.2811587    3.1996694    4.8630316    3.1996694  
   6 CARB    4.2971127    5.6666765    4.8630316    3.1996694    4.8630316  
   7 CARB    2.9384936 *  4.6162512    4.4377664    4.4377664    4.4377664  
   8 CARB    2.2057452 *  3.2811587    3.1996694    4.8630316    3.1996694  
   9 CARB    1.0718394 *  2.2019617 *  3.2703056    6.2291875    3.2703056  
  10 CARB    2.2006582 *  1.0699159 *  2.2332717 *  6.5008073    2.2332717 *
  11 CARB    3.2703591    2.2083065 *  1.0717192 *  5.3882806    1.0717192 *
  12 CARB    6.2427984    7.0184252    5.3882806    1.0717192 *  5.3882806  
  13 NITR    3.2879884    3.2603081    2.0792100 *  4.2631571    2.0792100 *
  14 NITR    4.9856925    5.7162448    4.2631571    2.0792100 *  4.2631571  
  15 NITR    3.2879884    3.2603081    2.0792100 *  4.2631571    2.0792100 *
  16 CARB    3.2703591    2.2083065 *  1.0717192 *  5.3882806    1.0717192 *
  17 BORO    4.7618245    4.7325569    2.8158085 *  2.8158085 *  2.8158085 *
  18 FLUO    5.5248129    5.1858423    3.0162824    3.0162824    3.0162824  
  19 FLUO    5.5248129    5.1858423    3.0162824    3.0162824    3.0162824  
  20 FLUO    5.5248129    5.1858423    3.0162824    3.0162824    3.0162824  
  21 HYDR    2.6867576 *  0.0000000 *  2.6970071 *  7.5124939    2.6970071 *
  22 HYDR    7.5547362    8.8458380    7.5124939    2.6970071 *  7.5124939  
  23 HYDR    0.0000000 *  2.6867576 *  4.2929420    7.0536132    4.2929420  
  24 HYDR    5.6360260    7.5547362    7.0536132    4.2929420    7.0536132  
  25 HYDR    2.8283899 *  5.0305960    5.3185520    5.3185520    5.3185520  
  26 HYDR    0.0000000    2.6867576 *  4.2929420    7.0536132    4.2929420  
  27 HYDR    2.6867576 *  0.0000000    2.6970071 *  7.5124939    2.6970071 *
  28 HYDR    4.2929420    2.6970071 *  0.0000000    5.5578360    0.0000000 *
  29 HYDR    7.0536132    7.5124939    5.5578360    0.0000000    5.5578360  
  30 HYDR    4.2929420    2.6970071 *  0.0000000 *  5.5578360    0.0000000  

  * ... LESS THAN  3.000

Помогите решить новую проблему:(

Гесс · Сообщение **Гесс** » Вс дек 25, 2016 11:05 am

По мнению матрицы межатомных расстояний у вас масса атомов налезающих друг на друга:
1 CARB 2 CARB 3 CARB 4 CARB 5 CARB

1 CARB 0.0000000 6.7063860 1.3767497 * 5.9843068 2.2367888 *
2 CARB 6.7063860 0.0000000 5.9843068 1.3767497 * 4.6028137
3 CARB 1.3767497 * 5.9843068 0.0000000 5.0573420 1.4045793 *
4 CARB 5.9843068 1.3767497 * 5.0573420 0.0000000 3.7651468
5 CARB 2.2367888 * 4.6028137 1.4045793 * 3.7651468 0.0000000
6 CARB 4.6028137 2.2367888 * 3.7651468 1.4045793 * 2.4130240 *
7 CARB 3.5970232 3.5970232 2.5365091 * 2.5365091 * 1.3816759 *
8 CARB 2.2367888 * 4.6028137 1.4045793 * 3.7651468 0.0000000 *
9 CARB 1.3767497 * 5.9843068 0.0000000 * 5.0573420 1.4045793 *
10 CARB 0.0000000 * 6.7063860 1.3767497 * 5.9843068 2.2367888 *

P.S что связано с тем что у вас вместо 21 атома в аутпуте 30
Что связано с тем что вы не пользуетесь советом:

Shorku писал(а):гамесс хочет только уникальные атомы

- у вас в инпуте
INPUT CARD>CARBON 6.0 0.000000000 3.353193000 -0.496021000
...
INPUT CARD>CARBON 6.0 0.000000000 -3.353193000 -0.496021000
И таких симметрий - еще 8
Где гамесс проводит ось симметрий - я не в курсе.

мануал к GAMESS US (секция $DATA) писал(а): Cards -3- and -4- are quite complicated, and are rarely given. A *SINGLE* blank card may replace both cards -3- and -4-, to select the 'master frame', which is defined on the next page. If you choose to enter a blank line, skip to one of the -5- input sequences.
Note! If the point group is C1 (no symmetry), skip over cards -3- and -4- (which means no blank card).

- спасибо, я вспомнил почему обхожу гамесс стороной.

AlexKsen · Сообщение **AlexKsen** » Вс дек 25, 2016 11:20 am

Не подскажите, что нужно сделать, чтобы решить проблему?

Гесс · Сообщение **Гесс** » Вс дек 25, 2016 11:26 am

Попробуйте убрав все симметричные атомы (по одному из пары) и посмотрите что получится. Я не гарантирую что оно отсимметрит правильно, но начинать же с чего то надо. principal axis is Z - у вас уже выполнено, и судя по последнему ауту оно симметрит как минимум половину молекулы "как надо". Но надо проверять.

amge · Сообщение **amge** » Пн дек 26, 2016 7:39 am

AlexKsen писал(а):Не подскажите, что нужно сделать, чтобы решить проблему?

Для группы C2v получить уникальные атомы очень легко: из уже симметризованной структуры (как у вас) удалите все атомы, в которых есть отрицательные x или у. Но если боитесь ошибиться, делая вручную, поставьте программу wxMacMolPlt, откройте ею свою структуру (в формате xyz, например), установите ей нужную симметрию и сделайте экспорт в GAMESS inp

AlexKsen · Сообщение **AlexKsen** » Пн дек 26, 2016 8:13 am

Спасибо, попробую сделать.

Форум химиков

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ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Re: ERROR READING VARIABLE X0 в PC GAMESS

Кто сейчас на конференции