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- ===========================
- === WITH THIS INPUT (1) ===
- ===========================
- ! File created by the GAMESS Input Deck Generator Plugin for Avogadro
- $BASIS GBASIS=STO NGAUSS=3 $END
- $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
- $STSTEP OPTTOL=0,0001 NSTEP=20 $END
- $DATA
- Title
- C1
- S 16,0 -3,61564 3,32108 0,04978
- O 8,0 -4,51377 4,03518 -0,82228
- O 8,0 -2,75016 3,96121 1,00661
- O 8,0 -2,67033 2,39549 -0,85711
- O 8,0 -4,49699 2,21900 0,81326
- H 1,0 -5,20320 1,93219 0,19859
- H 1,0 -1,81232 2,32072 -0,38885
- $END
- =============================
- === I GET THIS OUTPUT (1) ===
- =============================
- EXECUTION OF GAMESS BEGUN Wed Jul 27 10:52:05 2016
- ECHO OF THE FIRST FEW INPUT CARDS -
- INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
- INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
- INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
- INPUT CARD> $STSTEP OPTTOL=0,0001 NSTEP=20 $END
- INPUT CARD>
- INPUT CARD> $DATA
- INPUT CARD>Title
- INPUT CARD>C1
- INPUT CARD>S 16,0 -3,61564 3,32108 0,04978
- INPUT CARD>O 8,0 -4,51377 4,03518 -0,82228
- INPUT CARD>O 8,0 -2,75016 3,96121 1,00661
- INPUT CARD>O 8,0 -2,67033 2,39549 -0,85711
- INPUT CARD>O 8,0 -4,49699 2,21900 0,81326
- INPUT CARD>H 1,0 -5,20320 1,93219 0,19859
- INPUT CARD>H 1,0 -1,81232 2,32072 -0,38885
- INPUT CARD> $END
- 1000000 WORDS OF MEMORY AVAILABLE
- BASIS OPTIONS
- -------------
- GBASIS=STO IGAUSS= 3 POLAR=NONE
- NDFUNC= 0 NFFUNC= 0 DIFFSP= F
- NPFUNC= 0 DIFFS= F BASNAM=
- RUN TITLE
- ---------
- Title
- THE POINT GROUP OF THE MOLECULE IS C1
- THE ORDER OF THE PRINCIPAL AXIS IS 0
- ATOM ATOMIC COORDINATES (BOHR)
- CHARGE X Y Z
- S 16.0 0.0000000000 -5.6691779632 116339.0907081091
- O 8.0 0.0000000000 -7.5589039509 97088.4520711864
- O 8.0 0.0000000000 -3.7794519754 141759.6846949436
- O 8.0 0.0000000000 -3.7794519754 126674.0021349600
- O 8.0 0.0000000000 -7.5589039509 93917.4918637891
- H 1.0 0.0000000000 -9.4486299386 38399.2320705084
- H 1.0 0.0000000000 -1.8897259877 153506.2214346228
- INTERNUCLEAR DISTANCES (ANGS.)
- ------------------------------
- 1 S 2 O 3 O 4 O 5 O
- 1 S 0.0000000 *********** *********** *********** ***********
- 2 O *********** 0.0000000 *********** *********** ***********
- 3 O *********** *********** 0.0000000 *********** ***********
- 4 O *********** *********** *********** 0.0000000 ***********
- 5 O *********** *********** *********** *********** 0.0000000
- 6 H *********** *********** *********** *********** ***********
- 7 H *********** *********** *********** *********** ***********
- 6 H 7 H
- 1 S *********** ***********
- 2 O *********** ***********
- 3 O *********** ***********
- 4 O *********** ***********
- 5 O *********** ***********
- 6 H 0.0000000 ***********
- 7 H *********** 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)
- S
- 1 S 1 533.1257359 0.154328967295
- 1 S 2 97.1095183 0.535328142282
- 1 S 3 26.2816254 0.444634542185
- 2 L 4 33.3297517 -0.099967229187 0.155916274999
- 2 L 5 7.7451175 0.399512826089 0.607683718598
- 2 L 6 2.5189526 0.700115468880 0.391957393099
- 3 L 7 1.7985832 -0.219620369005 0.010587604289
- 3 L 8 0.5018001 0.225595433605 0.595167005266
- 3 L 9 0.1964012 0.900398426019 0.462001011973
- O
- 4 S 10 130.7093214 0.154328967295
- 4 S 11 23.8088661 0.535328142282
- 4 S 12 6.4436083 0.444634542185
- 5 L 13 5.0331513 -0.099967229187 0.155916274999
- 5 L 14 1.1695961 0.399512826089 0.607683718598
- 5 L 15 0.3803890 0.700115468880 0.391957393099
- O
- 6 S 16 130.7093214 0.154328967295
- 6 S 17 23.8088661 0.535328142282
- 6 S 18 6.4436083 0.444634542185
- 7 L 19 5.0331513 -0.099967229187 0.155916274999
- 7 L 20 1.1695961 0.399512826089 0.607683718598
- 7 L 21 0.3803890 0.700115468880 0.391957393099
- O
- 8 S 22 130.7093214 0.154328967295
- 8 S 23 23.8088661 0.535328142282
- 8 S 24 6.4436083 0.444634542185
- 9 L 25 5.0331513 -0.099967229187 0.155916274999
- 9 L 26 1.1695961 0.399512826089 0.607683718598
- 9 L 27 0.3803890 0.700115468880 0.391957393099
- O
- 10 S 28 130.7093214 0.154328967295
- 10 S 29 23.8088661 0.535328142282
- 10 S 30 6.4436083 0.444634542185
- 11 L 31 5.0331513 -0.099967229187 0.155916274999
- 11 L 32 1.1695961 0.399512826089 0.607683718598
- 11 L 33 0.3803890 0.700115468880 0.391957393099
- H
- 12 S 34 3.4252509 0.154328967295
- 12 S 35 0.6239137 0.535328142282
- 12 S 36 0.1688554 0.444634542185
- H
- 13 S 37 3.4252509 0.154328967295
- 13 S 38 0.6239137 0.535328142282
- 13 S 39 0.1688554 0.444634542185
- TOTAL NUMBER OF BASIS SET SHELLS = 13
- NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 31
- NUMBER OF ELECTRONS = 50
- CHARGE OF MOLECULE = 0
- SPIN MULTIPLICITY = 1
- NUMBER OF OCCUPIED ORBITALS (ALPHA) = 25
- NUMBER OF OCCUPIED ORBITALS (BETA ) = 25
- TOTAL NUMBER OF ATOMS = 7
- THE NUCLEAR REPULSION ENERGY IS 0.0634395955
- $NEO OPTIONS
- ------------
- NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE
- NEOCI =NONE NUMULT= 2 NUCST = 1
- NAUXNB= 0 VNUCEX= F NUCOPT= F
- NTAUXB= 0 NEOHSS= F HSSINI=READH
- HSSUPD=POWELLUP DIRNUC= F SYMNUC= F
- QMTOLN= 0.0E+00 USRDEX= F
- POSNEO= F POSPRP= F
- NEONCI= F LOCORB= 0
- $CONTRL OPTIONS
- ---------------
- SCFTYP=RHF RUNTYP=SADPOINT EXETYP=RUN
- MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
- DFTTYP=NONE TDDFT =NONE
- MULT = 1 ICHARG= 0 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 31 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= T
- ------------------------------------------
- THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
- ------------------------------------------
- DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
- A = 31
- ..... DONE SETTING UP THE RUN .....
- STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
- TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
- -----------------------------
- STATIONARY POINT LOCATION RUN
- -----------------------------
- OBTAINING INITIAL HESSIAN, HESS=READ
- ***** ERROR, YOU DID NOT SUPPLY A $HESS GROUP.
- EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Jul 27 10:52:05 2016
- 580000 WORDS OF DYNAMIC MEMORY USED
- STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
- TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
- job aborted:
- [ranks] message
- [0] process exited without calling finalize
- [1] terminated
- ---- error analysis -----
- [0] on Starless-PC
- C:\gamess.64\gamess.13-64.pgi.linux.blas.exe ended prematurely and may have crashed. exit code 0xc0000409
- ---- error analysis -----
- Disk usage (in bytes)
- ========================================
- 27/07/2016 10:51 545 sulphuric_acid.F05
- 27/07/2016 10:52 0 sulphuric_acid.F08
- 27/07/2016 10:52 948.880 sulphuric_acid.F10
- 27/07/2016 10:52 15.882 sulphuric_acid.GMS.ENV
- 27/07/2016 10:52 104 sulphuric_acid.processes.mpd
- ----------------------------------------
- Local date and time
- ========================================
- 27/07/2016 - 10:52:13,01
- ===========================
- === WITH THIS INPUT (2) ===
- ===========================
- ! File created by the GAMESS Input Deck Generator Plugin for Avogadro
- $BASIS GBASIS=STO NGAUSS=3 $END
- $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
- $STPT OPTTOL=0,0001 NSTEP=20 $END
- $DATA
- Title
- C1
- S 16,0 -3,61564 3,32108 0,04978
- O 8,0 -4,51377 4,03518 -0,82228
- O 8,0 -2,75016 3,96121 1,00661
- O 8,0 -2,67033 2,39549 -0,85711
- O 8,0 -4,49699 2,21900 0,81326
- H 1,0 -5,20320 1,93219 0,19859
- H 1,0 -1,81232 2,32072 -0,38885
- $END
- =============================
- === I GET THIS OUTPUT (2) ===
- =============================
- EXECUTION OF GAMESS BEGUN Wed Jul 27 11:03:40 2016
- ECHO OF THE FIRST FEW INPUT CARDS -
- INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
- INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
- INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
- INPUT CARD> $STPT OPTTOL=0,0001 NSTEP=20 $END
- INPUT CARD>
- INPUT CARD> $DATA
- INPUT CARD>Title
- INPUT CARD>C1
- INPUT CARD>S 16,0 -3,61564 3,32108 0,04978
- INPUT CARD>O 8,0 -4,51377 4,03518 -0,82228
- INPUT CARD>O 8,0 -2,75016 3,96121 1,00661
- INPUT CARD>O 8,0 -2,67033 2,39549 -0,85711
- INPUT CARD>O 8,0 -4,49699 2,21900 0,81326
- INPUT CARD>H 1,0 -5,20320 1,93219 0,19859
- INPUT CARD>H 1,0 -1,81232 2,32072 -0,38885
- INPUT CARD> $END
- 1000000 WORDS OF MEMORY AVAILABLE
- BASIS OPTIONS
- -------------
- GBASIS=STO IGAUSS= 3 POLAR=NONE
- NDFUNC= 0 NFFUNC= 0 DIFFSP= F
- NPFUNC= 0 DIFFS= F BASNAM=
- RUN TITLE
- ---------
- Title
- THE POINT GROUP OF THE MOLECULE IS C1
- THE ORDER OF THE PRINCIPAL AXIS IS 0
- ATOM ATOMIC COORDINATES (BOHR)
- CHARGE X Y Z
- S 16.0 0.0000000000 -5.6691779632 116339.0907081091
- O 8.0 0.0000000000 -7.5589039509 97088.4520711864
- O 8.0 0.0000000000 -3.7794519754 141759.6846949436
- O 8.0 0.0000000000 -3.7794519754 126674.0021349600
- O 8.0 0.0000000000 -7.5589039509 93917.4918637891
- H 1.0 0.0000000000 -9.4486299386 38399.2320705084
- H 1.0 0.0000000000 -1.8897259877 153506.2214346228
- INTERNUCLEAR DISTANCES (ANGS.)
- ------------------------------
- 1 S 2 O 3 O 4 O 5 O
- 1 S 0.0000000 *********** *********** *********** ***********
- 2 O *********** 0.0000000 *********** *********** ***********
- 3 O *********** *********** 0.0000000 *********** ***********
- 4 O *********** *********** *********** 0.0000000 ***********
- 5 O *********** *********** *********** *********** 0.0000000
- 6 H *********** *********** *********** *********** ***********
- 7 H *********** *********** *********** *********** ***********
- 6 H 7 H
- 1 S *********** ***********
- 2 O *********** ***********
- 3 O *********** ***********
- 4 O *********** ***********
- 5 O *********** ***********
- 6 H 0.0000000 ***********
- 7 H *********** 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)
- S
- 1 S 1 533.1257359 0.154328967295
- 1 S 2 97.1095183 0.535328142282
- 1 S 3 26.2816254 0.444634542185
- 2 L 4 33.3297517 -0.099967229187 0.155916274999
- 2 L 5 7.7451175 0.399512826089 0.607683718598
- 2 L 6 2.5189526 0.700115468880 0.391957393099
- 3 L 7 1.7985832 -0.219620369005 0.010587604289
- 3 L 8 0.5018001 0.225595433605 0.595167005266
- 3 L 9 0.1964012 0.900398426019 0.462001011973
- O
- 4 S 10 130.7093214 0.154328967295
- 4 S 11 23.8088661 0.535328142282
- 4 S 12 6.4436083 0.444634542185
- 5 L 13 5.0331513 -0.099967229187 0.155916274999
- 5 L 14 1.1695961 0.399512826089 0.607683718598
- 5 L 15 0.3803890 0.700115468880 0.391957393099
- O
- 6 S 16 130.7093214 0.154328967295
- 6 S 17 23.8088661 0.535328142282
- 6 S 18 6.4436083 0.444634542185
- 7 L 19 5.0331513 -0.099967229187 0.155916274999
- 7 L 20 1.1695961 0.399512826089 0.607683718598
- 7 L 21 0.3803890 0.700115468880 0.391957393099
- O
- 8 S 22 130.7093214 0.154328967295
- 8 S 23 23.8088661 0.535328142282
- 8 S 24 6.4436083 0.444634542185
- 9 L 25 5.0331513 -0.099967229187 0.155916274999
- 9 L 26 1.1695961 0.399512826089 0.607683718598
- 9 L 27 0.3803890 0.700115468880 0.391957393099
- O
- 10 S 28 130.7093214 0.154328967295
- 10 S 29 23.8088661 0.535328142282
- 10 S 30 6.4436083 0.444634542185
- 11 L 31 5.0331513 -0.099967229187 0.155916274999
- 11 L 32 1.1695961 0.399512826089 0.607683718598
- 11 L 33 0.3803890 0.700115468880 0.391957393099
- H
- 12 S 34 3.4252509 0.154328967295
- 12 S 35 0.6239137 0.535328142282
- 12 S 36 0.1688554 0.444634542185
- H
- 13 S 37 3.4252509 0.154328967295
- 13 S 38 0.6239137 0.535328142282
- 13 S 39 0.1688554 0.444634542185
- TOTAL NUMBER OF BASIS SET SHELLS = 13
- NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 31
- NUMBER OF ELECTRONS = 50
- CHARGE OF MOLECULE = 0
- SPIN MULTIPLICITY = 1
- NUMBER OF OCCUPIED ORBITALS (ALPHA) = 25
- NUMBER OF OCCUPIED ORBITALS (BETA ) = 25
- TOTAL NUMBER OF ATOMS = 7
- THE NUCLEAR REPULSION ENERGY IS 0.0634395955
- $NEO OPTIONS
- ------------
- NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE
- NEOCI =NONE NUMULT= 2 NUCST = 1
- NAUXNB= 0 VNUCEX= F NUCOPT= F
- NTAUXB= 0 NEOHSS= F HSSINI=READH
- HSSUPD=POWELLUP DIRNUC= F SYMNUC= F
- QMTOLN= 0.0E+00 USRDEX= F
- POSNEO= F POSPRP= F
- NEONCI= F LOCORB= 0
- $CONTRL OPTIONS
- ---------------
- SCFTYP=RHF RUNTYP=SADPOINT EXETYP=RUN
- MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
- DFTTYP=NONE TDDFT =NONE
- MULT = 1 ICHARG= 0 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 31 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= T
- ------------------------------------------
- THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
- ------------------------------------------
- DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
- A = 31
- ..... DONE SETTING UP THE RUN .....
- STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
- TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
- -----------------------------
- STATIONARY POINT LOCATION RUN
- -----------------------------
- OBTAINING INITIAL HESSIAN, HESS=READ
- ***** ERROR, YOU DID NOT SUPPLY A $HESS GROUP.
- EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Jul 27 11:03:40 2016
- 580000 WORDS OF DYNAMIC MEMORY USED
- STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
- TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
- job aborted:
- [ranks] message
- [0] process exited without calling finalize
- [1] terminated
- ---- error analysis -----
- [0] on Starless-PC
- C:\gamess.64\gamess.13-64.pgi.linux.blas.exe ended prematurely and may have crashed. exit code 0xc0000409
- ---- error analysis -----
- Disk usage (in bytes)
- ========================================
- 27/07/2016 11:03 543 sulphuric_acid.F05
- 27/07/2016 11:03 0 sulphuric_acid.F08
- 27/07/2016 11:03 948.880 sulphuric_acid.F10
- 27/07/2016 11:03 15.882 sulphuric_acid.GMS.ENV
- 27/07/2016 11:03 104 sulphuric_acid.processes.mpd
- ----------------------------------------
- Local date and time
- ========================================
- 27/07/2016 - 11:03:48,20
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