No subject
Seth Olsen
seth at spawn.scs.uiuc.edu
Tue Dec 16 17:27:26 GMT 2003
Thanks for the basis input advice. I used the dzvp-dft-orb basis(midi! had
dependency problems), and tried to do a state-averaged CASSCF after a B3LYP
dft optimimization. The output is below (the input is echoed). It stops
with a new error during the integral sort. I haven't seen the error
before. I can't find the names of the modules in the manual. Oh user-list,
tell me, what are outbck(sort1) and mxbuck?
-Seth Olsen
Biophysics, UIUC
Primary working directories: /u/s/seth/molpro
Secondary working directories: /u/s/seth/molpro
blaslib=hpblas_pa20_64
mxmblk=120 mxmbln=120 ncache= 43200 mindgm= 33 mindgv= 32 mindgc=
33 mindgl= 33 mindgr= 33 noblas=0 nroll=4 minvec=7
default implementation of scratch files=df
***,GFP zwitterion spe w/ 6-31G* on S0 at 6-31G/CAS(2/2) optimized geometry
gprint,orbitals,civector;
!print
the orbitals
memory,100,m
!memory
specification
FILE,1,pIBIc108s5.int,new
FILE,2,pIBIc108s5.wfn,new
PUNCH,pIBIc108s5.pun,new
!don't
save the integrals
geomtyp=xyz
!define
basis set
geometry={nosymm,noorient;angstrom;
21
p-iodo-bi.xyz
C .000000 .000000 .000000
C .000000 .000000 1.419595
C 1.260000 .000000 2.068371
C 2.427296 .000021 1.339388
C 2.388903 -.000314 -.051610
C 1.159640 -.000401 -.722244
C -1.240895 .000226 2.106161
C -1.495551 .000127 3.465721
N -.597390 -.000165 4.513141
C -1.298495 -.000209 5.587936
N -2.643522 .000143 5.365847
C -2.862114 .000479 3.995157
O -3.930933 .000837 3.443641
H -3.365900 .000179 6.048703
H -.891541 -.000461 6.578763
H -2.128857 .000279 1.499275
H 1.296904 .000212 3.138020
H 3.376713 .001227 1.847522
H 1.154713 -.000497 -1.795700
H -.942028 .000172 -.518313
I 3.945667 -.001005 -1.449090
}
!define z matrix for GFP in angstroms
!&
don't use symmetry nor re-orient the molecule
basis
spd,c,dzvp-dft-orb,,,;
spd,o,dzvp-dft-orb,,,;
spd,n,dzvp-dft-orb,,,;
s,h,dzvp-dft-orb,,,;
spd,i,dzvp-dft-orb,,,;
end
df=[b3lyp]
rks
wf,142,1,0
optg
mcscf
occ,74
closed,66
state,5
weight,1,1,1,1,1
natorb,2141.2
put,xyz,pIBI.xyz,new
put,molden,pIBIc108s5.molden,orb,2141.2
---
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham,
1997
Version 2002.4 linked 12, Dec AM 2003
**********************************************************************************************************************************
LABEL * GFP ZWITTERION SPE W/ 6-31G* ON S0 AT 6-31G/CAS(2/2) OPTIMIZED
GEOMETR
HP-UX-B.11.11/mesa109(9000/785) 64 bit
version DATE: 16-Dec-03
TIME: 00:12:33
**********************************************************************************************************************************
Installed patches: blas5 cc_ifc chgfracfix cilssym drv2el_llmp2 ecp_parse
fitmos fitmos6 ga_avqz ibm64_gmainv linux_gmalloc
linux_ia64
linuxconf linuxconf2 linuxtune molproc_cray
molproc_ibm myrinetports
opt_linear_triatomic p3_mkl parse_ibm rccsd rilmp2g_5
rs2grad
t1diag_uccsd2 test_cfit
**********************************************************************************************************************************
Variable memory set to 100000000 words, buffer space 230000 words
Permanent file 1 pibic108s5.int assigned. Implementation=df
Permanent file 2 pibic108s5.wfn assigned. Implementation=df
PUNCHFILE PIBIC108S5.PUN OPENED
SETTING GEOMTYP = XYZ
SETTING DF = B3LYP
Using spherical harmonics
Library entry C S DZVP-DFT-ORB selected for orbital group 1
Library entry C P DZVP-DFT-ORB selected for orbital group 1
Library entry C D DZVP-DFT-ORB selected for orbital group 1
Library entry N S DZVP-DFT-ORB selected for orbital group 2
Library entry N P DZVP-DFT-ORB selected for orbital group 2
Library entry N D DZVP-DFT-ORB selected for orbital group 2
Library entry O S DZVP-DFT-ORB selected for orbital group 3
Library entry O P DZVP-DFT-ORB selected for orbital group 3
Library entry O D DZVP-DFT-ORB selected for orbital group 3
Library entry H S DZVP-DFT-ORB selected for orbital group 4
Library entry I S DZVP-DFT-ORB selected for orbital group 5
Library entry I P DZVP-DFT-ORB selected for orbital group 5
Library entry I D DZVP-DFT-ORB selected for orbital group 5
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 0.000000000
2 C 6.00 0.000000000 0.000000000 2.682645565
3 C 6.00 2.381054746 0.000000000 3.908654433
4 C 6.00 4.586924333 0.000039684 2.531076312
5 C 6.00 4.514372083 -0.000593374 -0.097528758
6 C 6.00 2.191401845 -0.000757780 -1.364843257
7 C 6.00 -2.344951531 0.000427078 3.980067178
8 C 6.00 -2.826181592 0.000239995 6.549263043
9 C 6.00 -2.453799748 -0.000394953 10.559667882
10 C 6.00 -5.408611208 0.000905179 7.549752011
11 N 7.00 -1.128903408 -0.000311805 8.528599838
12 N 7.00 -4.995532225 0.000270231 10.139980527
13 O 8.00 -7.428386249 0.001581701 6.507537893
14 H 1.00 -6.360628705 0.000338261 11.430391256
15 H 1.00 -1.684768198 -0.000871164 12.432059414
16 H 1.00 -4.022956399 0.000527234 2.833218932
17 H 1.00 2.450793193 0.000400622 5.929997947
18 H 1.00 6.381062312 0.002318694 3.491310338
19 H 1.00 2.182091165 -0.000939194 -3.393380958
20 H 1.00 -1.780174794 0.000325033 -0.979469546
21 I 53.00 7.456229472 -0.001899175 -2.738383033
Bond lengths in Bohr (Angstrom)
1--2 2.682645565 1--6 2.581673825 1-20 2.031842266 2--3
2.678155979 2--7 2.679944161
(1.419595000) (1.366163052) (1.075204701)
(1.417219213) (1.418165479)
3--4 2.600688777 3-17 2.022546220 4--5 2.629606215 4-18
2.034941194 5--6 2.646181549
(1.376225333) (1.070285445) (1.391527783)
(1.076844583) (1.400299073)
5-21 3.953307211 6-19 2.028559076 6-21 5.441049785 7--8
2.613876393 7-16 2.032476629
(2.092000234) (1.073467311) (2.879279757)
(1.383203919) (1.075540391)
8--9 4.027656342 8-10 2.769462284 8-11 2.607398643 9-11
2.424992312 9-12 2.576148657
(2.131344103) (1.465536432) (1.379776041)
(1.283250761) (1.363239259)
9-15 2.024168916 10-12 2.622959857 10-13 2.272818062 12-14
1.878469658
(1.071144139) (1.388010681) (1.202723610)
(0.994043406)
Bond angles
1--2--3 117.24401062 1--2--7 118.95500544 1--6--5 119.46960926
1--6-19 121.65239278
1--6-21 162.70658910 2--1--6 121.91536822 2--1-20 118.82001968
2--3--4 120.77097677
2--3-17 119.21999005 2--7--8 129.56401309 2--7-16 116.69397218
3--2--7 123.80098305
3--4--5 120.40398933 3--4-18 119.85899580 4--3-17 120.00903170
4--5--6 120.19604034
4--5-21 130.33275109 5--4-18 119.73699046 5--6-19 118.87799558
5--6-21 43.23697984
5-21--6 27.29181211 6--1-20 119.26461145 6--5-21 109.47120805
7--8--9 164.08606351
7--8-10 121.78644952 7--8-11 128.77795441 8--7-16 113.74201339
8--9-11 38.42194422
8--9-12 75.31907008 8--9-15 162.97591432 8-10-12 102.11644437
8-10-13 131.52859630
8-11--9 106.26994654 9--8-10 74.12748697 9--8-11 35.30810924
9-12-10 108.43699825
9-12-14 127.23500872 10--8-11 109.43559582 10-12-14 124.32799303
11--9-12 113.74101418
11--9-15 124.55397023 12--9-15 121.70501557 12-10-13 126.35495899
19--6-21 75.64101739
NUCLEAR CHARGE: 142
NUMBER OF PRIMITIVE AOS: 539
NUMBER OF SYMMETRY AOS: 517
NUMBER OF CONTRACTIONS: 517 ( 517A )
NUMBER OF CORE ORBITALS: 36 ( 36A )
NUMBER OF VALENCE ORBITALS: 63 ( 63A )
NUCLEAR REPULSION ENERGY 1189.77906875
Eigenvalues of metric
1 0.256E-05 0.432E-04 0.125E-03 0.287E-03 0.551E-03 0.653E-03
0.846E-03 0.906E-03
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
6489.637 MB (compressed) written to integral file ( 9.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 8965073656. BUFFER
LENGTH: 32768
NUMBER OF SEGMENTS: 188 SEGMENT LENGTH: 47835871 RECORD
LENGTH: 65536
Memory used in sort: 47.93 MW
? Error
? mxbuck too small
? The problem occurs in outbck(sort1)
ERROR EXIT
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 6502.50 500 600 700 960
900 950 1000 1100 1400 1410
VAR BASINP GEOM ABASIS
SYMINP ZMAT BASIS S T V
1200 1210 1080 1600
129 1650 1290 1300
H0 H01 AOSYM SMH
P2S MOLCAS ERI ERIS
2 4 0.88 500 600 700 1000
VAR BASINP GEOM BASIS
4 1 285.25 1350
BUCK
PROGRAMS * RKS-SCF
CPU TIMES * 2288.08
REAL TIME * 39 MIN,12.19 SEC CPU TIME * 38 MIN, 8.26
SEC I/O TIME * 0 MIN, 0.54 SEC
DISK USED * 6.79 GB
**********************************************************************************************************************************
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