[molpro-user] [SCF] more than 2000, MW gives : "** On entry to DGESVD parameter number ** had an illegal value"
Edrisse Chermak
edrisse.chermak at kaust.edu.sa
Tue Jul 2 13:22:39 BST 2013
Dear Molpro developers & users,
When I ask for more than 2000,MW I get on the 2nd iteration of the SCF program :
** On entry to DGESVD parameter number ** had an illegal value
Please find below the input. I also attach the two outputs (2000,MW and 3000,MW) for more details.
Remarks :
- I'm running the 2012.1 version in serial I compiled with blas 3.2.1
- I get the same error with the native binary of version 2012.1
- I know the SCF do not require more than 2000,MW. But I would like to run afterwards a df-lccsd(t)-f12 calculation. I know it needs more than 2000,MW from several tests I made.
- The compute node I use has 49 GB of memory, so in theory enough for 3000,MW*8 = 24 GB
***
memory,3000,MW
basis=aug-cc-pvdz
symmetry,nosym;
geomtyp=xyz
geometry={
51
trimer
C1, 0.103700000000E+01, 0.602310000000E+01,-0.242000000000E-01
C2, 0.305000000000E+00, 0.367180000000E+01, 0.500000000000E-03
C3,-0.196890000000E+01, 0.313050000000E+01, 0.118000000000E-01
C4,-0.234770000000E+01, 0.451270000000E+01, 0.400000000000E-03
C5,-0.134740000000E+01, 0.542180000000E+01,-0.109000000000E-01
N6,-0.460000000000E-01, 0.504620000000E+01,-0.114000000000E-01
N7,-0.693600000000E+00, 0.276020000000E+01, 0.120000000000E-01
N8,-0.290530000000E+01, 0.217420000000E+01, 0.227000000000E-01
O9, 0.150270000000E+01, 0.339130000000E+01,-0.300000000000E-03
H10, 0.166560000000E+01, 0.589940000000E+01, 0.855600000000E+00
H11,-0.266260000000E+01, 0.117180000000E+01, 0.265000000000E-01
H12,-0.338050000000E+01, 0.482310000000E+01, 0.400000000000E-03
H13,-0.153630000000E+01, 0.648610000000E+01,-0.202000000000E-01
H14, 0.608900000000E+00, 0.702260000000E+01,-0.322000000000E-01
H15, 0.165980000000E+01, 0.588270000000E+01,-0.905500000000E+00
H16,-0.387340000000E+01, 0.243600000000E+01, 0.233000000000E-01
C17,-0.530160000000E+01,-0.473800000000E+00, 0.800000000000E-03
C18,-0.100210000000E+01,-0.111840000000E+01, 0.340000000000E-01
C19,-0.498250000000E+01,-0.298600000000E+01,-0.353000000000E-01
C20,-0.314260000000E+01,-0.177550000000E+01, 0.140000000000E-02
C21,-0.286580000000E+01,-0.313650000000E+01,-0.172000000000E-01
C22,-0.149260000000E+01,-0.356320000000E+01,-0.104000000000E-01
N23,-0.628600000000E+00,-0.243280000000E+01, 0.170000000000E-01
N24,-0.285000000000E-01,-0.201100000000E+00, 0.628000000000E-01
N25,-0.227840000000E+01,-0.733900000000E+00, 0.261000000000E-01
N26,-0.403210000000E+01,-0.387230000000E+01,-0.399000000000E-01
N27,-0.451180000000E+01,-0.168240000000E+01,-0.103000000000E-01
O28,-0.102740000000E+01,-0.468510000000E+01,-0.242000000000E-01
H29,-0.509940000000E+01, 0.114400000000E+00, 0.897400000000E+00
H30, 0.954400000000E+00,-0.450500000000E+00, 0.476000000000E-01
H31,-0.604130000000E+01,-0.319130000000E+01,-0.486000000000E-01
H32,-0.509250000000E+01, 0.135900000000E+00,-0.879800000000E+00
H33,-0.635550000000E+01,-0.743200000000E+00,-0.650000000000E-02
H34, 0.370800000000E+00,-0.264390000000E+01, 0.244000000000E-01
H35,-0.263200000000E+00, 0.786600000000E+00, 0.572000000000E-01
C36, 0.474150000000E+01,-0.381570000000E+01, 0.580000000000E-02
C37, 0.321080000000E+01,-0.189170000000E+01, 0.167000000000E-01
C38, 0.402530000000E+01, 0.298100000000E+00,-0.115000000000E-01
C39, 0.538340000000E+01,-0.160200000000E+00,-0.291000000000E-01
C40, 0.558040000000E+01,-0.149870000000E+01,-0.229000000000E-01
N41, 0.454460000000E+01,-0.236910000000E+01,-0.900000000000E-03
N42, 0.300790000000E+01,-0.551300000000E+00, 0.104000000000E-01
N43, 0.376180000000E+01, 0.161180000000E+01,-0.168000000000E-01
O44, 0.230510000000E+01,-0.272000000000E+01, 0.370000000000E-01
H45, 0.429440000000E+01,-0.425080000000E+01, 0.897300000000E+00
H46, 0.281410000000E+01, 0.198060000000E+01,-0.640000000000E-02
H47, 0.621730000000E+01, 0.523500000000E+00,-0.469000000000E-01
H48, 0.656950000000E+01,-0.193470000000E+01,-0.353000000000E-01
H49, 0.580840000000E+01,-0.402540000000E+01,-0.143000000000E-01
H50, 0.425860000000E+01,-0.426330000000E+01,-0.860300000000E+00
H51, 0.451500000000E+01, 0.227330000000E+01,-0.340000000000E-01
}
{df-hf;start,atden}
---
Thanks in advance,
Best Regards,
Edrisse
--
Edrisse Chermak
Post-Doctoral Fellow
Office : +966 2 8080705
Catalysis center - Modeling group, building 3, 4th floor
KAUST, Thuwal, Kingdom of Saudi Arabia
http://kcc.kaust.edu.sa/Pages/Home.aspx
________________________________
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-------------- next part --------------
Primary working directories : /scratch/edrisse
Secondary working directories : /scratch/edrisse
Wavefunction directory : /home/edrisse/wfu/
Main file repository : /scratch/edrisse/
SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.4.6
BLASLIB : /usr/lib64/libblas.so.3.2.1
id : kaust
Nodes nprocs
node1 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,
memory,2000,MW
basis=aug-cc-pvdz
symmetry,nosym;
geomtyp=xyz
geometry={
51
trimer
C1, 0.103700000000E+01, 0.602310000000E+01,-0.242000000000E-01
C2, 0.305000000000E+00, 0.367180000000E+01, 0.500000000000E-03
C3,-0.196890000000E+01, 0.313050000000E+01, 0.118000000000E-01
C4,-0.234770000000E+01, 0.451270000000E+01, 0.400000000000E-03
C5,-0.134740000000E+01, 0.542180000000E+01,-0.109000000000E-01
N6,-0.460000000000E-01, 0.504620000000E+01,-0.114000000000E-01
N7,-0.693600000000E+00, 0.276020000000E+01, 0.120000000000E-01
N8,-0.290530000000E+01, 0.217420000000E+01, 0.227000000000E-01
O9, 0.150270000000E+01, 0.339130000000E+01,-0.300000000000E-03
H10, 0.166560000000E+01, 0.589940000000E+01, 0.855600000000E+00
H11,-0.266260000000E+01, 0.117180000000E+01, 0.265000000000E-01
H12,-0.338050000000E+01, 0.482310000000E+01, 0.400000000000E-03
H13,-0.153630000000E+01, 0.648610000000E+01,-0.202000000000E-01
H14, 0.608900000000E+00, 0.702260000000E+01,-0.322000000000E-01
H15, 0.165980000000E+01, 0.588270000000E+01,-0.905500000000E+00
H16,-0.387340000000E+01, 0.243600000000E+01, 0.233000000000E-01
C17,-0.530160000000E+01,-0.473800000000E+00, 0.800000000000E-03
C18,-0.100210000000E+01,-0.111840000000E+01, 0.340000000000E-01
C19,-0.498250000000E+01,-0.298600000000E+01,-0.353000000000E-01
C20,-0.314260000000E+01,-0.177550000000E+01, 0.140000000000E-02
C21,-0.286580000000E+01,-0.313650000000E+01,-0.172000000000E-01
C22,-0.149260000000E+01,-0.356320000000E+01,-0.104000000000E-01
N23,-0.628600000000E+00,-0.243280000000E+01, 0.170000000000E-01
N24,-0.285000000000E-01,-0.201100000000E+00, 0.628000000000E-01
N25,-0.227840000000E+01,-0.733900000000E+00, 0.261000000000E-01
N26,-0.403210000000E+01,-0.387230000000E+01,-0.399000000000E-01
N27,-0.451180000000E+01,-0.168240000000E+01,-0.103000000000E-01
O28,-0.102740000000E+01,-0.468510000000E+01,-0.242000000000E-01
H29,-0.509940000000E+01, 0.114400000000E+00, 0.897400000000E+00
H30, 0.954400000000E+00,-0.450500000000E+00, 0.476000000000E-01
H31,-0.604130000000E+01,-0.319130000000E+01,-0.486000000000E-01
H32,-0.509250000000E+01, 0.135900000000E+00,-0.879800000000E+00
H33,-0.635550000000E+01,-0.743200000000E+00,-0.650000000000E-02
H34, 0.370800000000E+00,-0.264390000000E+01, 0.244000000000E-01
H35,-0.263200000000E+00, 0.786600000000E+00, 0.572000000000E-01
C36, 0.474150000000E+01,-0.381570000000E+01, 0.580000000000E-02
C37, 0.321080000000E+01,-0.189170000000E+01, 0.167000000000E-01
C38, 0.402530000000E+01, 0.298100000000E+00,-0.115000000000E-01
C39, 0.538340000000E+01,-0.160200000000E+00,-0.291000000000E-01
C40, 0.558040000000E+01,-0.149870000000E+01,-0.229000000000E-01
N41, 0.454460000000E+01,-0.236910000000E+01,-0.900000000000E-03
N42, 0.300790000000E+01,-0.551300000000E+00, 0.104000000000E-01
N43, 0.376180000000E+01, 0.161180000000E+01,-0.168000000000E-01
O44, 0.230510000000E+01,-0.272000000000E+01, 0.370000000000E-01
H45, 0.429440000000E+01,-0.425080000000E+01, 0.897300000000E+00
H46, 0.281410000000E+01, 0.198060000000E+01,-0.640000000000E-02
H47, 0.621730000000E+01, 0.523500000000E+00,-0.469000000000E-01
H48, 0.656950000000E+01,-0.193470000000E+01,-0.353000000000E-01
H49, 0.580840000000E+01,-0.402540000000E+01,-0.143000000000E-01
H50, 0.425860000000E+01,-0.426330000000E+01,-0.860300000000E+00
H51, 0.451500000000E+01, 0.227330000000E+01,-0.340000000000E-01
}
{df-hf;start,atden}
Variables initialized (766), CPU time= 0.02 sec
Commands initialized (545), CPU time= 0.03 sec, 513 directives.
Default parameters read. Elapsed time= 0.17 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 17 Jun 2013 14:02:29
**********************************************************************************************************************************
LABEL *
Linux-2.6.32-279.el6.x86_64/node1(x86_64) 64 bit serial version DATE: 02-Jul-13 TIME: 11:38:22
**********************************************************************************************************************************
SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
**********************************************************************************************************************************
Variable memory set to 2000000000 words, buffer space 230000 words
SETTING BASIS = AUG-CC-PVDZ
SETTING GEOMTYP = XYZ
ZSYMEL=NOSYM
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S aug-cc-pVDZ selected for orbital group 1
Library entry C P aug-cc-pVDZ selected for orbital group 1
Library entry C D aug-cc-pVDZ selected for orbital group 1
Library entry N S aug-cc-pVDZ selected for orbital group 2
Library entry N P aug-cc-pVDZ selected for orbital group 2
Library entry N D aug-cc-pVDZ selected for orbital group 2
Library entry O S aug-cc-pVDZ selected for orbital group 3
Library entry O P aug-cc-pVDZ selected for orbital group 3
Library entry O D aug-cc-pVDZ selected for orbital group 3
Library entry H S aug-cc-pVDZ selected for orbital group 4
Library entry H P aug-cc-pVDZ selected for orbital group 4
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 C1 6.00 1.959645998 11.382009462 -0.045731372
2 C2 6.00 0.576366470 6.938696409 0.000944863
3 C3 6.00 -3.720681780 5.915787654 0.022298768
4 C4 6.00 -4.436510039 8.527767113 0.000755890
5 C5 6.00 -2.546216989 10.245717139 -0.020598015
6 N6 7.00 -0.086927402 9.535936004 -0.021542878
7 N7 7.00 -1.310714045 5.216022068 0.022676714
8 N8 7.00 -5.490221330 4.108642555 0.042896783
9 O9 8.00 2.839691458 6.408628229 -0.000566918
10 H10 1.00 3.147527844 11.148250340 1.616849678
11 H11 1.00 -5.031584798 2.214381081 0.050077742
12 H12 1.00 -6.388219187 9.114338104 0.000755890
13 H13 1.00 -2.903186256 12.256952661 -0.038172468
14 H14 1.00 1.150654241 13.270790731 -0.060849181
15 H15 1.00 3.136567433 11.116691913 -1.711147012
16 H16 1.00 -7.319665197 4.603372856 0.044030619
17 C17 6.00 -10.018572058 -0.895352241 0.001511781
18 C18 6.00 -1.893694556 -2.113469705 0.064250688
19 C19 6.00 -9.415560450 -5.642722228 -0.066707332
20 C20 6.00 -5.938653341 -3.355208746 0.002645617
21 C21 6.00 -5.415577147 -5.927126011 -0.032503289
22 C22 6.00 -2.820605224 -6.733472151 -0.019653152
23 N23 7.00 -1.187881846 -4.597325733 0.032125344
24 N24 7.00 -0.053857195 -0.380023925 0.118674801
25 N25 7.00 -4.305552018 -1.386870008 0.049321852
26 N26 7.00 -7.619564735 -7.317586499 -0.075400073
27 N27 7.00 -8.526066360 -3.179275244 -0.019464179
28 O28 8.00 -1.941504627 -8.853555898 -0.045731372
29 H29 1.00 -9.636469435 0.216184669 1.695840230
30 H30 1.00 1.803554620 -0.851321622 0.089950964
31 H31 1.00 -11.416402478 -6.030683003 -0.091840690
32 H32 1.00 -9.623430324 0.256813781 -1.662581050
33 H33 1.00 -12.010154428 -1.404444461 -0.012283220
34 H34 1.00 0.700710450 -4.996246919 0.046109318
35 H35 1.00 -0.497375918 1.486458575 0.108092335
36 C36 6.00 8.960136452 -7.210628000 0.010960412
37 C37 6.00 6.067532663 -3.574794923 0.031558426
38 C38 6.00 7.606714597 0.563327360 -0.021731851
39 C39 6.00 10.173151656 -0.302734126 -0.054991030
40 C40 6.00 10.545427704 -2.832132553 -0.043274728
41 N41 7.00 8.588049377 -4.476950178 -0.001700754
42 N42 7.00 5.684107231 -1.041806016 0.019653152
43 N43 7.00 7.108771761 3.045860579 -0.031747399
44 O44 8.00 4.356007706 -5.140055077 0.069919867
45 H45 1.00 8.115239899 -8.032847839 1.695651258
46 H46 1.00 5.317878306 3.742791576 -0.012094247
47 H47 1.00 11.748994277 0.989271630 -0.088628156
48 H48 1.00 12.414555820 -3.656053146 -0.066707332
49 H49 1.00 10.976285262 -7.606903569 -0.027023084
50 H50 1.00 8.047587703 -8.056469416 -1.625731391
51 H51 1.00 8.532113483 4.295914415 -0.064250688
Bond lengths in Bohr (Angstrom)
1- 6 2.756271935 1-10 2.056667780 1-14 2.054797044 1-15 2.056488930 2- 6 2.680693562
( 1.458556290) ( 1.088341716) ( 1.087351765) ( 1.088247072) ( 1.418561937)
2-7 2.555220544 2-9 2.324567607 3-4 2.708377907 3-7 2.509505231 3-8 2.529321630
( 1.352164476) ( 1.230108198) ( 1.433211862) ( 1.327972974) ( 1.338459361)
4- 5 2.554411105 4-12 2.037948510 5- 6 2.559667054 5-13 2.042744292 8-11 1.949006302
( 1.351736139) ( 1.078435904) ( 1.354517468) ( 1.080973723) ( 1.031369715)
8-16 1.895158099 17-27 2.728427667 17-29 2.062102231 17-32 2.062238707 17-33 2.055666687
( 1.002874474) ( 1.443821738) ( 1.091217504) ( 1.091289723) ( 1.087811960)
18-23 2.582391214 18-24 2.528398263 18-25 2.518973284 19-21 4.010227157 19-26 2.455778186
( 1.366542575) ( 1.337970736) ( 1.332983252) ( 2.122120814) ( 1.299541846)
19-27 2.619542460 19-31 2.038262512 20-21 2.624805244 20-25 2.558037527 20-27 2.593481747
( 1.386202168) ( 1.078602067) ( 1.388987113) ( 1.353655159) ( 1.372411432)
21-22 2.717395538 21-26 2.606296565 22-23 2.689161238 22-28 2.295267528 23-34 1.930314618
( 1.437983786) ( 1.379192742) ( 1.423042838) ( 1.214603264) ( 1.021478502)
24-30 1.916487732 24-35 1.918483195 36-41 2.758913469 36-45 2.056229291 36-49 2.055074961
( 1.014161629) ( 1.015217583) ( 1.459954129) ( 1.088109677) ( 1.087498832)
36-50 2.055955490 37-41 2.677311111 37-42 2.561872284 37-44 2.319661318 38-39 2.708831454
( 1.087964788) ( 1.416772021) ( 1.355684425) ( 1.227511902) ( 1.433451869)
38-42 2.504912166 38-43 2.531998926 39-40 2.556674232 39-47 2.038060425 40-41 2.557045821
( 1.325542429) ( 1.339876125) ( 1.352933735) ( 1.078495127) ( 1.353130371)
40-48 2.042800565 43-46 1.921821643 43-51 1.894622051
( 1.081003501) ( 1.016984213) ( 1.002590809)
Bond angles
1-6-2 117.72778039 1-6-5 121.84860526 2-6-5 120.42361377 2-7-3 121.41503550
3- 4- 5 116.94180833 3- 4-12 122.05255337 3- 8-11 121.99251671 3- 8-16 119.26450458
4- 3- 7 121.51626028 4- 3- 8 120.27857368 4- 5- 6 121.63476321 4- 5-13 122.20321596
5- 4-12 121.00563513 6- 1-10 110.22080125 6- 1-14 108.86794115 6- 1-15 110.22057672
6- 2- 7 118.06850318 6- 2- 9 117.50585362 6- 5-13 116.16202003 7- 2- 9 124.42564308
7- 3- 8 118.20516586 10- 1-14 109.74414039 10- 1-15 108.02610532 11- 8-16 118.74246254
14- 1-15 109.75209572 17-27-19 126.98421770 17-27-20 127.04628396 18-23-22 126.75104609
18-23-34 117.78114827 18-24-30 122.43329914 18-24-35 119.91170050 18-25-20 112.91872781
19-21-20 74.44583225 19-21-22 166.80366063 19-21-26 36.31394200 19-26-21 104.74602435
19-27-20 105.96949659 20-21-22 118.75050441 20-21-26 110.75977412 21-19-26 38.94003365
21-19-27 74.20753542 21-19-31 164.95888653 21-20-25 128.82815753 21-20-27 105.37713552
21-22-23 110.13143763 21-22-28 129.77570279 22-21-26 130.48972004 22-23-34 115.46780565
23-18-24 117.43963104 23-18-25 122.62006459 23-22-28 120.09285951 24-18-25 119.94011108
25-20-27 125.79470656 26-19-27 113.14756868 26-19-31 126.01885387 27-17-29 110.86512897
27-17-32 110.89514468 27-17-33 108.82080056 27-19-31 120.83357548 29-17-32 109.04797374
29-17-33 108.57390436 30-24-35 117.59539973 32-17-33 108.57723567 36-41-37 117.43828040
36-41-40 122.28975944 37-41-40 120.27196010 37-42-38 121.24995484 38-39-40 117.01384967
38-39-47 122.01107568 38-43-46 122.60047968 38-43-51 119.94888045 39-38-42 121.50127928
39-38-43 119.98315067 39-40-41 121.66820442 39-40-48 122.15447197 40-39-47 120.97507090
41-36-45 110.15455753 41-36-49 108.86211945 41-36-50 110.12883214 41-37-42 118.29474483
41-37-44 117.86908797 41-40-48 116.17732306 42-37-44 123.83616640 42-38-43 118.51556907
45-36-49 109.94699154 45-36-50 107.77880682 46-43-51 117.45044818 49-36-50 109.96243512
NUCLEAR CHARGE: 218
NUMBER OF PRIMITIVE AOS: 1341
NUMBER OF SYMMETRY AOS: 1281
NUMBER OF CONTRACTIONS: 879 ( 879A )
NUMBER OF CORE ORBITALS: 30 ( 30A )
NUMBER OF VALENCE ORBITALS: 141 ( 141A )
NUCLEAR REPULSION ENERGY 2861.69566726
Eigenvalues of metric
1 0.125E-05 0.202E-05 0.216E-05 0.251E-05 0.333E-05 0.431E-05 0.599E-05 0.819E-05
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 36.57 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 10.97 10.47
REAL TIME * 11.26 SEC
DISK USED * 37.97 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 109+ 109- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 4.36E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 2583
Orbital guess generated from atomic densities. Full valence occupancy: 171
Coulomb and exchange fitting
Thresholds for fitting: THRAO_COUL= 1.0D-15 THRAO_EXCH= 1.0D-13 THRMO= 1.0D-12 THRPROD= 1.0D-12 THRASM= 1.0D-12
THR2HLF= 1.0D-12
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) ORB.
1 0.000D+00 0.000D+00 -1441.44348238 6715.223112 0.99480 8.99244 -0.03414 0 2261.1 2474.2 start
2 0.000D+00 0.240D-02 -1441.76638065 6716.648998 1.70712 4.92519 -0.02488 1 2338.7 4812.9 diag
3 0.886D-02 0.168D-02 -1441.95239461 6714.213880 1.37885 6.25630 -0.02956 2 2350.1 7163.0 diag
4 0.344D-02 0.310D-03 -1441.96480357 6715.424195 1.43252 5.96862 -0.03180 3 2344.7 9507.7 diag
-------------- next part --------------
Primary working directories : /scratch/edrisse
Secondary working directories : /scratch/edrisse
Wavefunction directory : /home/edrisse/wfu/
Main file repository : /scratch/edrisse/
SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.4.6
BLASLIB : /usr/lib64/libblas.so.3.2.1
id : kaust
Nodes nprocs
node1 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,
memory,3000,MW
basis=aug-cc-pvdz
symmetry,nosym;
geomtyp=xyz
geometry={
51
trimer
C1, 0.103700000000E+01, 0.602310000000E+01,-0.242000000000E-01
C2, 0.305000000000E+00, 0.367180000000E+01, 0.500000000000E-03
C3,-0.196890000000E+01, 0.313050000000E+01, 0.118000000000E-01
C4,-0.234770000000E+01, 0.451270000000E+01, 0.400000000000E-03
C5,-0.134740000000E+01, 0.542180000000E+01,-0.109000000000E-01
N6,-0.460000000000E-01, 0.504620000000E+01,-0.114000000000E-01
N7,-0.693600000000E+00, 0.276020000000E+01, 0.120000000000E-01
N8,-0.290530000000E+01, 0.217420000000E+01, 0.227000000000E-01
O9, 0.150270000000E+01, 0.339130000000E+01,-0.300000000000E-03
H10, 0.166560000000E+01, 0.589940000000E+01, 0.855600000000E+00
H11,-0.266260000000E+01, 0.117180000000E+01, 0.265000000000E-01
H12,-0.338050000000E+01, 0.482310000000E+01, 0.400000000000E-03
H13,-0.153630000000E+01, 0.648610000000E+01,-0.202000000000E-01
H14, 0.608900000000E+00, 0.702260000000E+01,-0.322000000000E-01
H15, 0.165980000000E+01, 0.588270000000E+01,-0.905500000000E+00
H16,-0.387340000000E+01, 0.243600000000E+01, 0.233000000000E-01
C17,-0.530160000000E+01,-0.473800000000E+00, 0.800000000000E-03
C18,-0.100210000000E+01,-0.111840000000E+01, 0.340000000000E-01
C19,-0.498250000000E+01,-0.298600000000E+01,-0.353000000000E-01
C20,-0.314260000000E+01,-0.177550000000E+01, 0.140000000000E-02
C21,-0.286580000000E+01,-0.313650000000E+01,-0.172000000000E-01
C22,-0.149260000000E+01,-0.356320000000E+01,-0.104000000000E-01
N23,-0.628600000000E+00,-0.243280000000E+01, 0.170000000000E-01
N24,-0.285000000000E-01,-0.201100000000E+00, 0.628000000000E-01
N25,-0.227840000000E+01,-0.733900000000E+00, 0.261000000000E-01
N26,-0.403210000000E+01,-0.387230000000E+01,-0.399000000000E-01
N27,-0.451180000000E+01,-0.168240000000E+01,-0.103000000000E-01
O28,-0.102740000000E+01,-0.468510000000E+01,-0.242000000000E-01
H29,-0.509940000000E+01, 0.114400000000E+00, 0.897400000000E+00
H30, 0.954400000000E+00,-0.450500000000E+00, 0.476000000000E-01
H31,-0.604130000000E+01,-0.319130000000E+01,-0.486000000000E-01
H32,-0.509250000000E+01, 0.135900000000E+00,-0.879800000000E+00
H33,-0.635550000000E+01,-0.743200000000E+00,-0.650000000000E-02
H34, 0.370800000000E+00,-0.264390000000E+01, 0.244000000000E-01
H35,-0.263200000000E+00, 0.786600000000E+00, 0.572000000000E-01
C36, 0.474150000000E+01,-0.381570000000E+01, 0.580000000000E-02
C37, 0.321080000000E+01,-0.189170000000E+01, 0.167000000000E-01
C38, 0.402530000000E+01, 0.298100000000E+00,-0.115000000000E-01
C39, 0.538340000000E+01,-0.160200000000E+00,-0.291000000000E-01
C40, 0.558040000000E+01,-0.149870000000E+01,-0.229000000000E-01
N41, 0.454460000000E+01,-0.236910000000E+01,-0.900000000000E-03
N42, 0.300790000000E+01,-0.551300000000E+00, 0.104000000000E-01
N43, 0.376180000000E+01, 0.161180000000E+01,-0.168000000000E-01
O44, 0.230510000000E+01,-0.272000000000E+01, 0.370000000000E-01
H45, 0.429440000000E+01,-0.425080000000E+01, 0.897300000000E+00
H46, 0.281410000000E+01, 0.198060000000E+01,-0.640000000000E-02
H47, 0.621730000000E+01, 0.523500000000E+00,-0.469000000000E-01
H48, 0.656950000000E+01,-0.193470000000E+01,-0.353000000000E-01
H49, 0.580840000000E+01,-0.402540000000E+01,-0.143000000000E-01
H50, 0.425860000000E+01,-0.426330000000E+01,-0.860300000000E+00
H51, 0.451500000000E+01, 0.227330000000E+01,-0.340000000000E-01
}
{df-hf;start,atden}
Variables initialized (766), CPU time= 0.02 sec
Commands initialized (545), CPU time= 0.03 sec, 513 directives.
Default parameters read. Elapsed time= 0.15 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 17 Jun 2013 14:02:29
**********************************************************************************************************************************
LABEL *
Linux-2.6.32-279.el6.x86_64/node1(x86_64) 64 bit serial version DATE: 02-Jul-13 TIME: 10:46:38
**********************************************************************************************************************************
SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
**********************************************************************************************************************************
Variable memory set to 3000000000 words, buffer space 230000 words
SETTING BASIS = AUG-CC-PVDZ
SETTING GEOMTYP = XYZ
ZSYMEL=NOSYM
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S aug-cc-pVDZ selected for orbital group 1
Library entry C P aug-cc-pVDZ selected for orbital group 1
Library entry C D aug-cc-pVDZ selected for orbital group 1
Library entry N S aug-cc-pVDZ selected for orbital group 2
Library entry N P aug-cc-pVDZ selected for orbital group 2
Library entry N D aug-cc-pVDZ selected for orbital group 2
Library entry O S aug-cc-pVDZ selected for orbital group 3
Library entry O P aug-cc-pVDZ selected for orbital group 3
Library entry O D aug-cc-pVDZ selected for orbital group 3
Library entry H S aug-cc-pVDZ selected for orbital group 4
Library entry H P aug-cc-pVDZ selected for orbital group 4
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 C1 6.00 1.959645998 11.382009462 -0.045731372
2 C2 6.00 0.576366470 6.938696409 0.000944863
3 C3 6.00 -3.720681780 5.915787654 0.022298768
4 C4 6.00 -4.436510039 8.527767113 0.000755890
5 C5 6.00 -2.546216989 10.245717139 -0.020598015
6 N6 7.00 -0.086927402 9.535936004 -0.021542878
7 N7 7.00 -1.310714045 5.216022068 0.022676714
8 N8 7.00 -5.490221330 4.108642555 0.042896783
9 O9 8.00 2.839691458 6.408628229 -0.000566918
10 H10 1.00 3.147527844 11.148250340 1.616849678
11 H11 1.00 -5.031584798 2.214381081 0.050077742
12 H12 1.00 -6.388219187 9.114338104 0.000755890
13 H13 1.00 -2.903186256 12.256952661 -0.038172468
14 H14 1.00 1.150654241 13.270790731 -0.060849181
15 H15 1.00 3.136567433 11.116691913 -1.711147012
16 H16 1.00 -7.319665197 4.603372856 0.044030619
17 C17 6.00 -10.018572058 -0.895352241 0.001511781
18 C18 6.00 -1.893694556 -2.113469705 0.064250688
19 C19 6.00 -9.415560450 -5.642722228 -0.066707332
20 C20 6.00 -5.938653341 -3.355208746 0.002645617
21 C21 6.00 -5.415577147 -5.927126011 -0.032503289
22 C22 6.00 -2.820605224 -6.733472151 -0.019653152
23 N23 7.00 -1.187881846 -4.597325733 0.032125344
24 N24 7.00 -0.053857195 -0.380023925 0.118674801
25 N25 7.00 -4.305552018 -1.386870008 0.049321852
26 N26 7.00 -7.619564735 -7.317586499 -0.075400073
27 N27 7.00 -8.526066360 -3.179275244 -0.019464179
28 O28 8.00 -1.941504627 -8.853555898 -0.045731372
29 H29 1.00 -9.636469435 0.216184669 1.695840230
30 H30 1.00 1.803554620 -0.851321622 0.089950964
31 H31 1.00 -11.416402478 -6.030683003 -0.091840690
32 H32 1.00 -9.623430324 0.256813781 -1.662581050
33 H33 1.00 -12.010154428 -1.404444461 -0.012283220
34 H34 1.00 0.700710450 -4.996246919 0.046109318
35 H35 1.00 -0.497375918 1.486458575 0.108092335
36 C36 6.00 8.960136452 -7.210628000 0.010960412
37 C37 6.00 6.067532663 -3.574794923 0.031558426
38 C38 6.00 7.606714597 0.563327360 -0.021731851
39 C39 6.00 10.173151656 -0.302734126 -0.054991030
40 C40 6.00 10.545427704 -2.832132553 -0.043274728
41 N41 7.00 8.588049377 -4.476950178 -0.001700754
42 N42 7.00 5.684107231 -1.041806016 0.019653152
43 N43 7.00 7.108771761 3.045860579 -0.031747399
44 O44 8.00 4.356007706 -5.140055077 0.069919867
45 H45 1.00 8.115239899 -8.032847839 1.695651258
46 H46 1.00 5.317878306 3.742791576 -0.012094247
47 H47 1.00 11.748994277 0.989271630 -0.088628156
48 H48 1.00 12.414555820 -3.656053146 -0.066707332
49 H49 1.00 10.976285262 -7.606903569 -0.027023084
50 H50 1.00 8.047587703 -8.056469416 -1.625731391
51 H51 1.00 8.532113483 4.295914415 -0.064250688
Bond lengths in Bohr (Angstrom)
1- 6 2.756271935 1-10 2.056667780 1-14 2.054797044 1-15 2.056488930 2- 6 2.680693562
( 1.458556290) ( 1.088341716) ( 1.087351765) ( 1.088247072) ( 1.418561937)
2-7 2.555220544 2-9 2.324567607 3-4 2.708377907 3-7 2.509505231 3-8 2.529321630
( 1.352164476) ( 1.230108198) ( 1.433211862) ( 1.327972974) ( 1.338459361)
4- 5 2.554411105 4-12 2.037948510 5- 6 2.559667054 5-13 2.042744292 8-11 1.949006302
( 1.351736139) ( 1.078435904) ( 1.354517468) ( 1.080973723) ( 1.031369715)
8-16 1.895158099 17-27 2.728427667 17-29 2.062102231 17-32 2.062238707 17-33 2.055666687
( 1.002874474) ( 1.443821738) ( 1.091217504) ( 1.091289723) ( 1.087811960)
18-23 2.582391214 18-24 2.528398263 18-25 2.518973284 19-21 4.010227157 19-26 2.455778186
( 1.366542575) ( 1.337970736) ( 1.332983252) ( 2.122120814) ( 1.299541846)
19-27 2.619542460 19-31 2.038262512 20-21 2.624805244 20-25 2.558037527 20-27 2.593481747
( 1.386202168) ( 1.078602067) ( 1.388987113) ( 1.353655159) ( 1.372411432)
21-22 2.717395538 21-26 2.606296565 22-23 2.689161238 22-28 2.295267528 23-34 1.930314618
( 1.437983786) ( 1.379192742) ( 1.423042838) ( 1.214603264) ( 1.021478502)
24-30 1.916487732 24-35 1.918483195 36-41 2.758913469 36-45 2.056229291 36-49 2.055074961
( 1.014161629) ( 1.015217583) ( 1.459954129) ( 1.088109677) ( 1.087498832)
36-50 2.055955490 37-41 2.677311111 37-42 2.561872284 37-44 2.319661318 38-39 2.708831454
( 1.087964788) ( 1.416772021) ( 1.355684425) ( 1.227511902) ( 1.433451869)
38-42 2.504912166 38-43 2.531998926 39-40 2.556674232 39-47 2.038060425 40-41 2.557045821
( 1.325542429) ( 1.339876125) ( 1.352933735) ( 1.078495127) ( 1.353130371)
40-48 2.042800565 43-46 1.921821643 43-51 1.894622051
( 1.081003501) ( 1.016984213) ( 1.002590809)
Bond angles
1-6-2 117.72778039 1-6-5 121.84860526 2-6-5 120.42361377 2-7-3 121.41503550
3- 4- 5 116.94180833 3- 4-12 122.05255337 3- 8-11 121.99251671 3- 8-16 119.26450458
4- 3- 7 121.51626028 4- 3- 8 120.27857368 4- 5- 6 121.63476321 4- 5-13 122.20321596
5- 4-12 121.00563513 6- 1-10 110.22080125 6- 1-14 108.86794115 6- 1-15 110.22057672
6- 2- 7 118.06850318 6- 2- 9 117.50585362 6- 5-13 116.16202003 7- 2- 9 124.42564308
7- 3- 8 118.20516586 10- 1-14 109.74414039 10- 1-15 108.02610532 11- 8-16 118.74246254
14- 1-15 109.75209572 17-27-19 126.98421770 17-27-20 127.04628396 18-23-22 126.75104609
18-23-34 117.78114827 18-24-30 122.43329914 18-24-35 119.91170050 18-25-20 112.91872781
19-21-20 74.44583225 19-21-22 166.80366063 19-21-26 36.31394200 19-26-21 104.74602435
19-27-20 105.96949659 20-21-22 118.75050441 20-21-26 110.75977412 21-19-26 38.94003365
21-19-27 74.20753542 21-19-31 164.95888653 21-20-25 128.82815753 21-20-27 105.37713552
21-22-23 110.13143763 21-22-28 129.77570279 22-21-26 130.48972004 22-23-34 115.46780565
23-18-24 117.43963104 23-18-25 122.62006459 23-22-28 120.09285951 24-18-25 119.94011108
25-20-27 125.79470656 26-19-27 113.14756868 26-19-31 126.01885387 27-17-29 110.86512897
27-17-32 110.89514468 27-17-33 108.82080056 27-19-31 120.83357548 29-17-32 109.04797374
29-17-33 108.57390436 30-24-35 117.59539973 32-17-33 108.57723567 36-41-37 117.43828040
36-41-40 122.28975944 37-41-40 120.27196010 37-42-38 121.24995484 38-39-40 117.01384967
38-39-47 122.01107568 38-43-46 122.60047968 38-43-51 119.94888045 39-38-42 121.50127928
39-38-43 119.98315067 39-40-41 121.66820442 39-40-48 122.15447197 40-39-47 120.97507090
41-36-45 110.15455753 41-36-49 108.86211945 41-36-50 110.12883214 41-37-42 118.29474483
41-37-44 117.86908797 41-40-48 116.17732306 42-37-44 123.83616640 42-38-43 118.51556907
45-36-49 109.94699154 45-36-50 107.77880682 46-43-51 117.45044818 49-36-50 109.96243512
NUCLEAR CHARGE: 218
NUMBER OF PRIMITIVE AOS: 1341
NUMBER OF SYMMETRY AOS: 1281
NUMBER OF CONTRACTIONS: 879 ( 879A )
NUMBER OF CORE ORBITALS: 30 ( 30A )
NUMBER OF VALENCE ORBITALS: 141 ( 141A )
NUCLEAR REPULSION ENERGY 2861.69566726
Eigenvalues of metric
1 0.125E-05 0.202E-05 0.216E-05 0.251E-05 0.333E-05 0.431E-05 0.599E-05 0.819E-05
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 36.57 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 11.53 11.04
REAL TIME * 11.82 SEC
DISK USED * 37.97 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 109+ 109- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 4.36E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 2583
Orbital guess generated from atomic densities. Full valence occupancy: 171
Coulomb and exchange fitting
Thresholds for fitting: THRAO_COUL= 1.0D-15 THRAO_EXCH= 1.0D-13 THRMO= 1.0D-12 THRPROD= 1.0D-12 THRASM= 1.0D-12
THR2HLF= 1.0D-12
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) ORB.
1 0.000D+00 0.000D+00 -1441.44348238 6715.223112 0.99480 8.99244 -0.03414 0 2271.4 2475.2 start
** On entry to DGESVD parameter number ** had an illegal value
fehler 1 (0x1).
PPIDD_Error: now exiting...
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