[molpro-user] Molpro-user Digest, Vol 18, Issue 25
Yang, Shengfu F. (Dr.)
sfy1 at leicester.ac.uk
Thu Jan 28 17:21:34 GMT 2010
This seems to be that the default maximal iteration has been reached for RHF. A simple solution is to change {rhf;occ,15,24;wf,78,0,0} to {rhf, maxit=200;occ,15,24;wf,78,0,0}. The maximal iteration that can be set is probably 300.
Give a try! Hope this helps.
Dr. Shengfu YANG
-------------------------
Department of Chemistry
University of Leicester
Leicester LE1 7RH
UK
Tel: +44-116 252 2127
Fax: +44-116 252 3789
-------------------------
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Today's Topics:
1. convergence problems with RHF (Dimitri Cavalcanti)
----------------------------------------------------------------------
Message: 1
Date: Thu, 28 Jan 2010 14:48:53 +0000
From: Dimitri Cavalcanti <dimcavalcanti at hotmail.com>
Subject: [molpro-user] convergence problems with RHF
To: <molpro-user at molpro.net>
Message-ID: <COL104-W400C455C82F816DE419A4A75C0 at phx.gbl>
Content-Type: text/plain; charset="iso-8859-1"
Hello molpro users,
Its me again, with a help of one molpro user i solve my memory problem, but, the convergence problems with RHF, still stands. I already try numerical gradients, reduce the thrshold, reduce the convergence criteria for energy and gradient. Almost every thing that is in the manual. and i still have the same problem:
? Error
? No convergence
? The problem occurs in rhfpro
I need to perform this calculation with RHF, so, no change in the method. Below goes my input and output:
***,Input file generated by gabedit;
Memory,300,m;
Gprint,basis; ! Print basis information
Gprint,orbital; ! Print orbitals in SCF and MCSCF
gthresh,energy=1e-4
symmetry=nosym
set,CHARGE=+2.0
cartesian
geometry={ANGSTROM;
18
GeomXYZ
U 0.58802 0.42566 0.00000
O 0.56067 3.44645 -0.00000
O 0.72477 -2.78737 0.00000
O -2.01976 0.42497 0.15249
O -0.02272 0.49819 2.47997
O 2.89423 0.55058 1.03596
O 2.55642 0.43158 -2.03990
O -0.70168 0.48210 -2.42401
H 2.97745 1.36334 -2.53153
H 3.11816 -0.52827 -2.43844
H 3.54198 1.68735 1.18029
H 3.63098 -0.42277 1.31750
H -0.00527 1.53476 3.27929
H 0.02930 -0.63671 3.45980
H -2.72431 1.47485 0.42238
H -2.78753 -0.67048 0.13311
H -1.03886 1.43171 -3.18290
H -1.02202 -0.54576 -3.13353
}
basis={
DEFAULT=STO-3G
S,O,STO-3G;c
P,O,STO-3G;c
S,H,STO-3G;c
!id=ECP78MWB elementType=U ECP
ecp,U,78,5,0
1
2,1.000000,.000000
3
2,4.063653,112.920103
2,1.883995,15.647500
2,.886567,-3.689971
3
2,3.986181,118.758016
2,2.000160,15.077228
2,.960841,.556720
3
2,4.147972,60.855892
2,2.234563,29.280047
2,.913695,4.998029
3
2,3.998938,49.924035
2,1.998840,-24.674042
2,.995641,1.389480
2
2,3.817422,-36.040977
2,.262501,-.090511
!id=ECP78MWB elementType=U minL=0 maxL=0
s,U,12.125253,7.161545,4.774836,2.011693,.586852,0.279115,.063372,.025611
c,1.4,0.021921,-.225160,.560299,-1.071209
!id=ECP78MWB elementType=U minL=1 maxL=1
p,U,17.254770,7.735356,5.155878,2.241670,.581858,0.267908,.083442,.032130
c,1.4,0.001398,-.033346,.110578,-.317268
!id=ECP78MWB elementType=U minL=2 maxL=2
d,U,4.841070,2.160162,.575630,.278136,.124879,0.051548
c,1.3,0.005731,-.057236,.238828
!id=ECP78MWB elementType=U minL=3 maxL=3
f,U,2.436441,1.144682,.529693,.240596,.101867
c,1.3,0.355011,.400846,.304679
!id=ECP78MWB elementType=U minL=4 maxL=4
g,U,1.18,.42
}
{rhf;occ,15,24;wf,78,0,0}
optg
method,qsd
---
***,Input file generated by gabedit;
Memory,300,m;
Gprint,basis; ! Print basis information
Gprint,orbital; ! Print orbitals in SCF and MCSCF
gthresh,energy=1e-4
symmetry=nosym
set,CHARGE=+2.0
cartesian
geometry={ANGSTROM;
18
GeomXYZ
U 0.58802 0.42566 0.00000
O 0.56067 3.44645 -0.00000
O 0.72477 -2.78737 0.00000
O -2.01976 0.42497 0.15249
O -0.02272 0.49819 2.47997
O 2.89423 0.55058 1.03596
O 2.55642 0.43158 -2.03990
O -0.70168 0.48210 -2.42401
H 2.97745 1.36334 -2.53153
H 3.11816 -0.52827 -2.43844
H 3.54198 1.68735 1.18029
H 3.63098 -0.42277 1.31750
H -0.00527 1.53476 3.27929
H 0.02930 -0.63671 3.45980
H -2.72431 1.47485 0.42238
H -2.78753 -0.67048 0.13311
H -1.03886 1.43171 -3.18290
H -1.02202 -0.54576 -3.13353
}
basis={
DEFAULT=STO-3G
S,O,STO-3G;c
P,O,STO-3G;c
S,H,STO-3G;c
!id=ECP78MWB elementType=U ECP
ecp,U,78,5,0
1
2,1.000000,.000000
3
2,4.063653,112.920103
2,1.883995,15.647500
2,.886567,-3.689971
3
2,3.986181,118.758016
2,2.000160,15.077228
2,.960841,.556720
3
2,4.147972,60.855892
2,2.234563,29.280047
2,.913695,4.998029
3
2,3.998938,49.924035
2,1.998840,-24.674042
2,.995641,1.389480
2
2,3.817422,-36.040977
2,.262501,-.090511
!id=ECP78MWB elementType=U minL=0 maxL=0
s,U,12.125253,7.161545,4.774836,2.011693,.586852,0.279115,.063372,.025611
c,1.4,0.021921,-.225160,.560299,-1.071209
!id=ECP78MWB elementType=U minL=1 maxL=1
p,U,17.254770,7.735356,5.155878,2.241670,.581858,0.267908,.083442,.032130
c,1.4,0.001398,-.033346,.110578,-.317268
!id=ECP78MWB elementType=U minL=2 maxL=2
d,U,4.841070,2.160162,.575630,.278136,.124879,0.051548
c,1.3,0.005731,-.057236,.238828
!id=ECP78MWB elementType=U minL=3 maxL=3
f,U,2.436441,1.144682,.529693,.240596,.101867
c,1.3,0.355011,.400846,.304679
!id=ECP78MWB elementType=U minL=4 maxL=4
g,U,1.18,.42
}
{rhf;occ,15,24;wf,78,0,0}
optg
method,qsd
---
Variables initialized (631), CPU time= 0.01 sec
Commands initialized (426), CPU time= 0.03 sec, 469 directives.
Default parameters read. Elapsed time= 0.12 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2009.1 linked 7 Oct 2009 04:37:14
**********************************************************************************************************************************
LABEL * Input file generated by gabedit;
Linux-2.6.28-11-generic/chernobyl(x86_64) 64 bit mpp version DATE: 28-Jan-10 TIME: 11:23:14
**********************************************************************************************************************************
Patch level: 20
**********************************************************************************************************************************
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-04 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00
VARIABLE NOSYM UNDEFINED, ASSUMING 0
SETTING SYMMETRY = 0.00000000
SETTING CHARGE = 2.00000000
Geometry recognized as XYZ
Variable memory set to 300000000 words, buffer space 230000 words
SETTING BASIS = USERDEF
Recomputing integrals since basis changed
Using cartesian basis functions
Library entry O S STO-3G selected for orbital group 2
Library entry O P STO-3G selected for orbital group 2
Library entry H S STO-3G selected for orbital group 3
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 U 14.00 1.111196760 0.804380825 0.000000000
2 O 8.00 1.059512750 6.512846626 0.000000000
3 O 8.00 1.369616808 -5.267365927 0.000000000
4 O 8.00 -3.816793251 0.803076914 0.288164338
5 O 8.00 -0.042934578 0.941442661 4.686464114
6 O 8.00 5.469302061 1.040445413 1.957680683
7 O 8.00 4.830933677 0.815568004 -3.854852335
8 O 8.00 -1.325983032 0.911036968 -4.580715040
9 H 1.00 5.626565070 2.576339224 -4.783898393
10 H 1.00 5.892468434 -0.998285623 -4.607983788
11 H 1.00 6.693372163 3.188629388 2.230424856
12 H 1.00 6.861557789 -0.798919517 2.489714178
13 H 1.00 -0.009958857 2.900276077 6.196960006
14 H 1.00 0.055368976 -1.203207525 6.538074469
15 H 1.00 -5.148199797 2.787062585 0.798182523
16 H 1.00 -5.267668283 -1.267023577 0.251541445
17 H 1.00 -1.963160889 2.705539800 -6.014809304
18 H 1.00 -1.931337901 -1.031336933 -5.921513525
Bond lengths in Bohr (Angstrom)
1-2 5.708699767 1-3 6.077243581 1-4 4.936408202 1-5 4.828431524 1-6 4.783442481
(3.020913810) (3.215938797) (2.612234715) (2.555095918) (2.531288741)
1- 7 5.356907169 1- 8 5.189814173 4-15 2.443145735 4-16 2.528180301 5-13 2.473805487
(2.834753184) (2.746331379) (1.292857041) (1.337855396) (1.309081483)
6-11 2.487454801 6-12 2.367424549 7- 9 2.143938241 7-10 2.232516071 8-17 2.383875498
(1.316304389) (1.252787115) (1.134523255) (1.181396623) (1.261492583)
8-18 2.436598339
(1.289392309)
Bond angles
1- 4-15 123.77949151 1- 4-16 124.90889306 1- 5-13 127.72947964 1- 6-11 122.40054458
1- 6-12 126.11641728 1- 7- 9 124.83644290 1- 7-10 124.83599095 1- 8-17 132.21906075
1- 8-18 125.87226715 2- 1- 3 178.08163847 2- 1- 4 89.49728142 2- 1- 5 88.24938163
2-1-6 87.64449083 2-1-7 90.24054780 2-1-8 88.57881391 3-1-4 92.41780631
3-1-5 92.20785651 3-1-6 90.60529491 3-1-7 88.42758290 3-1-8 92.32119523
4-1-5 72.82615031 4-1-6 152.33160713 4-1-7 137.32453727 4-1-8 65.33715080
5-1-6 79.58041503 5-1-7 149.81010318 5-1-8 138.06050850 6-1-7 70.23065182
6- 1- 8 142.00516942 7- 1- 8 71.99476641 9- 7-10 110.15880471 11- 6-12 110.91235168
15- 4-16 110.80624926 17- 8-18 101.69139528
U CORE POTENTIAL
h POTENTIAL
POWERS 2
EXPONENTIALS 1.000000
COEFFICIENTS 0.000000
s - h POTENTIAL
POWERS 2 2 2
EXPONENTIALS 4.063653 1.883995 0.8865670
COEFFICIENTS 112.9201 15.64750 -3.689971
p - h POTENTIAL
POWERS 2 2 2
EXPONENTIALS 3.986181 2.000160 0.9608410
COEFFICIENTS 118.7580 15.07723 0.5567200
d - h POTENTIAL
POWERS 2 2 2
EXPONENTIALS 4.147972 2.234563 0.9136950
COEFFICIENTS 60.85589 29.28005 4.998029
f - h POTENTIAL
POWERS 2 2 2
EXPONENTIALS 3.998938 1.998840 0.9956410
COEFFICIENTS 49.92404 -24.67404 1.389480
g - h POTENTIAL
POWERS 2 2
EXPONENTIALS 3.817422 0.2625010
COEFFICIENTS -36.04098 -9.0511000E-02
BASIS DATA
Nr Sym Nuc Type Exponents Contraction coefficients
1.1 A 1 s 12.125253 0.021921
7.161545 -0.225160
4.774836 0.560299
2.011693 -1.071209
2.1 A 1 s 0.586852 1.000000
3.1 A 1 s 0.279115 1.000000
4.1 A 1 s 0.063372 1.000000
5.1 A 1 s 0.025611 1.000000
6.1 A 1 x 17.254770 0.001398
7.735356 -0.033346
5.155878 0.110578
2.241670 -0.317268
7.1 A 1 y 17.254770 0.001398
7.735356 -0.033346
5.155878 0.110578
2.241670 -0.317268
8.1 A 1 z 17.254770 0.001398
7.735356 -0.033346
5.155878 0.110578
2.241670 -0.317268
9.1 A 1 x 0.581858 1.000000
10.1 A 1 y 0.581858 1.000000
11.1 A 1 z 0.581858 1.000000
12.1 A 1 x 0.267908 1.000000
13.1 A 1 y 0.267908 1.000000
14.1 A 1 z 0.267908 1.000000
15.1 A 1 x 0.083442 1.000000
16.1 A 1 y 0.083442 1.000000
17.1 A 1 z 0.083442 1.000000
18.1 A 1 x 0.032130 1.000000
19.1 A 1 y 0.032130 1.000000
20.1 A 1 z 0.032130 1.000000
21.1 A 1 xx 4.841070 0.005731
2.160162 -0.057236
0.575630 0.238828
22.1 A 1 yy 4.841070 0.005731
2.160162 -0.057236
0.575630 0.238828
23.1 A 1 zz 4.841070 0.005731
2.160162 -0.057236
0.575630 0.238828
24.1 A 1 xy 4.841070 0.005731
2.160162 -0.057236
0.575630 0.238828
25.1 A 1 xz 4.841070 0.005731
2.160162 -0.057236
0.575630 0.238828
26.1 A 1 yz 4.841070 0.005731
2.160162 -0.057236
0.575630 0.238828
27.1 A 1 xx 0.278136 1.000000
28.1 A 1 yy 0.278136 1.000000
29.1 A 1 zz 0.278136 1.000000
30.1 A 1 xy 0.278136 1.000000
31.1 A 1 xz 0.278136 1.000000
32.1 A 1 yz 0.278136 1.000000
33.1 A 1 xx 0.124879 1.000000
34.1 A 1 yy 0.124879 1.000000
35.1 A 1 zz 0.124879 1.000000
36.1 A 1 xy 0.124879 1.000000
37.1 A 1 xz 0.124879 1.000000
38.1 A 1 yz 0.124879 1.000000
39.1 A 1 xx 0.051548 1.000000
40.1 A 1 yy 0.051548 1.000000
41.1 A 1 zz 0.051548 1.000000
42.1 A 1 xy 0.051548 1.000000
43.1 A 1 xz 0.051548 1.000000
44.1 A 1 yz 0.051548 1.000000
45.1 A 1 xxx 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
46.1 A 1 yyy 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
47.1 A 1 zzz 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
48.1 A 1 xxy 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
49.1 A 1 xxz 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
50.1 A 1 xyy 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
51.1 A 1 yyz 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
52.1 A 1 xzz 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
53.1 A 1 yzz 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
54.1 A 1 xyz 2.436441 0.355011
1.144682 0.400846
0.529693 0.304679
55.1 A 1 xxx 0.240596 1.000000
56.1 A 1 yyy 0.240596 1.000000
57.1 A 1 zzz 0.240596 1.000000
58.1 A 1 xxy 0.240596 1.000000
59.1 A 1 xxz 0.240596 1.000000
60.1 A 1 xyy 0.240596 1.000000
61.1 A 1 yyz 0.240596 1.000000
62.1 A 1 xzz 0.240596 1.000000
63.1 A 1 yzz 0.240596 1.000000
64.1 A 1 xyz 0.240596 1.000000
65.1 A 1 xxx 0.101867 1.000000
66.1 A 1 yyy 0.101867 1.000000
67.1 A 1 zzz 0.101867 1.000000
68.1 A 1 xxy 0.101867 1.000000
69.1 A 1 xxz 0.101867 1.000000
70.1 A 1 xyy 0.101867 1.000000
71.1 A 1 yyz 0.101867 1.000000
72.1 A 1 xzz 0.101867 1.000000
73.1 A 1 yzz 0.101867 1.000000
74.1 A 1 xyz 0.101867 1.000000
75.1 A 1 xxxx 1.180000 1.000000
76.1 A 1 yyyy 1.180000 1.000000
77.1 A 1 zzzz 1.180000 1.000000
78.1 A 1 xxxy 1.180000 1.000000
79.1 A 1 xxxz 1.180000 1.000000
80.1 A 1 xyyy 1.180000 1.000000
81.1 A 1 yyyz 1.180000 1.000000
82.1 A 1 xzzz 1.180000 1.000000
83.1 A 1 yzzz 1.180000 1.000000
84.1 A 1 xxyy 1.180000 1.000000
85.1 A 1 xxzz 1.180000 1.000000
86.1 A 1 yyzz 1.180000 1.000000
87.1 A 1 xxyz 1.180000 1.000000
88.1 A 1 xyyz 1.180000 1.000000
89.1 A 1 xyzz 1.180000 1.000000
90.1 A 1 xxxx 0.420000 1.000000
91.1 A 1 yyyy 0.420000 1.000000
92.1 A 1 zzzz 0.420000 1.000000
93.1 A 1 xxxy 0.420000 1.000000
94.1 A 1 xxxz 0.420000 1.000000
95.1 A 1 xyyy 0.420000 1.000000
96.1 A 1 yyyz 0.420000 1.000000
97.1 A 1 xzzz 0.420000 1.000000
98.1 A 1 yzzz 0.420000 1.000000
99.1 A 1 xxyy 0.420000 1.000000
100.1 A 1 xxzz 0.420000 1.000000
101.1 A 1 yyzz 0.420000 1.000000
102.1 A 1 xxyz 0.420000 1.000000
103.1 A 1 xyyz 0.420000 1.000000
104.1 A 1 xyzz 0.420000 1.000000
105.1 A 2 s 130.709320 0.154329
23.808866 0.535328
6.443608 0.444635
106.1 A 2 s 5.033151 -0.099967
1.169596 0.399513
0.380389 0.700115
107.1 A 2 x 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
108.1 A 2 y 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
109.1 A 2 z 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
110.1 A 3 s 130.709320 0.154329
23.808866 0.535328
6.443608 0.444635
111.1 A 3 s 5.033151 -0.099967
1.169596 0.399513
0.380389 0.700115
112.1 A 3 x 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
113.1 A 3 y 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
114.1 A 3 z 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
115.1 A 4 s 130.709320 0.154329
23.808866 0.535328
6.443608 0.444635
116.1 A 4 s 5.033151 -0.099967
1.169596 0.399513
0.380389 0.700115
117.1 A 4 x 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
118.1 A 4 y 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
119.1 A 4 z 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
120.1 A 5 s 130.709320 0.154329
23.808866 0.535328
6.443608 0.444635
121.1 A 5 s 5.033151 -0.099967
1.169596 0.399513
0.380389 0.700115
122.1 A 5 x 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
123.1 A 5 y 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
124.1 A 5 z 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
125.1 A 6 s 130.709320 0.154329
23.808866 0.535328
6.443608 0.444635
126.1 A 6 s 5.033151 -0.099967
1.169596 0.399513
0.380389 0.700115
127.1 A 6 x 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
128.1 A 6 y 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
129.1 A 6 z 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
130.1 A 7 s 130.709320 0.154329
23.808866 0.535328
6.443608 0.444635
131.1 A 7 s 5.033151 -0.099967
1.169596 0.399513
0.380389 0.700115
132.1 A 7 x 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
133.1 A 7 y 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
134.1 A 7 z 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
135.1 A 8 s 130.709320 0.154329
23.808866 0.535328
6.443608 0.444635
136.1 A 8 s 5.033151 -0.099967
1.169596 0.399513
0.380389 0.700115
137.1 A 8 x 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
138.1 A 8 y 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
139.1 A 8 z 5.033151 0.155916
1.169596 0.607684
0.380389 0.391957
140.1 A 9 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
141.1 A 10 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
142.1 A 11 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
143.1 A 12 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
144.1 A 13 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
145.1 A 14 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
146.1 A 15 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
147.1 A 16 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
148.1 A 17 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
149.1 A 18 s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
NUCLEAR CHARGE: 80
NUMBER OF PRIMITIVE AOS: 283
NUMBER OF SYMMETRY AOS: 283
NUMBER OF CONTRACTIONS: 149 ( 149A )
NUMBER OF CORE ORBITALS: 7 ( 7A )
NUMBER OF VALENCE ORBITALS: 55 ( 55A )
NUCLEAR REPULSION ENERGY 440.65275344
Eigenvalues of metric
1 0.438E-04 0.124E-03 0.158E-03 0.161E-03 0.168E-03 0.317E-03 0.322E-03 0.507E-03
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
247.726 MB (compressed) written to integral file ( 43.3%)
Node minimum: 247.726 MB, node maximum: 247.726 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 62445900. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 71569139. AND WROTE 42817028. INTEGRALS IN 125 RECORDS. CPU TIME: 1.76 SEC, REAL TIME: 4.06 SEC
SORT2 READ 42817028. AND WROTE 62445900. INTEGRALS IN 945 RECORDS. CPU TIME: 1.85 SEC, REAL TIME: 2.56 SEC
FILE SIZES: FILE 1: 181.0 MBYTE, FILE 4: 524.3 MBYTE, TOTAL: 705.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 181.31 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1420 1200 1210 1080 1600 1650 1300 1700
T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 14.70 14.45
REAL TIME * 18.81 SEC
DISK USED * 954.17 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 39+ 39- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-05 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Number of closed-shell orbitals: 39 ( 15 )
Atom=U basis=ECP78MWB_GUESS lmin=0 lmax=2
Atom=O basis=cc-pVTZ lmin=0 lmax=1
Atom=H basis=cc-pVTZ lmin=0 lmax=1
Orbital guess generated from atomic densities. Full valence occupancy: 38
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -526.97917134 1502.487305 3.938273 -1.590175 -10.798072 0
2 0.000D+00 0.108D+00 -505.75554489 1171.896091 -6.969912 4.894636 62.086205 1
3 0.289D+02 0.685D-01 -441.07624348 1710.937786 14.901676 0.526975 -81.945273 2
4 0.289D+02 0.156D+00 -447.50034603 1698.716842 15.753375 0.454011 -78.496823 3
5 0.391D-01 0.161D+00 -447.60805408 1698.510322 15.775084 0.453418 -78.440085 4
6 0.532D-03 0.161D+00 -448.52161118 1697.261528 15.988548 0.456907 -77.626429 5
7 0.961D-02 0.162D+00 -448.79608849 1696.887823 16.059446 0.453221 -77.390644 6
8 0.332D-02 0.162D+00 -449.11843185 1696.030763 16.114680 0.443167 -77.408694 7
9 0.378D-02 0.162D+00 -452.33517749 1691.251160 16.923831 0.433690 -74.828533 8
10 0.267D-01 0.160D+00 -452.18887860 1691.409729 16.831053 0.438944 -74.960259 9
11 0.233D-02 0.160D+00 -428.77562570 1754.642054 13.616427 -1.441087 -64.668378 9
12 0.949D-01 0.176D+00 -450.30325507 1211.316144 -19.743530 5.000602 141.143031 9
13 0.134D+03 0.604D-01 -405.18693500 1747.594607 20.570693 -1.006337 ********** 9
14 0.134D+03 0.159D+00 -408.07323061 1742.771378 20.949731 -1.033771 ********** 9
15 0.853D-01 0.155D+00 -408.24603890 1741.917089 20.781837 -1.005830 ********** 9
16 0.381D-01 0.155D+00 -406.35651822 1748.281952 21.027717 -1.227466 ********** 9
17 0.605D-01 0.157D+00 -406.29332900 1748.478130 21.049301 -1.232288 ********** 9
18 0.173D-02 0.157D+00 -406.48340419 1747.448553 20.822848 -1.125050 ********** 9
19 0.390D-01 0.156D+00 -406.50339945 1747.415316 20.687430 -1.122270 ********** 9
20 0.350D-02 0.156D+00 -405.05056451 1753.254641 20.713971 -1.440612 ********** 9
21 0.681D-01 0.158D+00 -403.29243592 1760.731143 20.658828 -1.952180 ********** 9
22 0.563D-01 0.160D+00 -439.67446815 1234.557492 -26.473310 4.946647 150.385338 9
23 0.132D+03 0.497D-01 -392.85888911 1787.531657 22.117325 -4.004141 ********** 9
24 0.132D+03 0.170D+00 -392.61459109 1788.174087 22.060261 -4.048112 ********** 9
25 0.989D-02 0.171D+00 -392.79477660 1787.613602 22.162161 -4.030106 ********** 9
26 0.118D-01 0.171D+00 -392.22640842 1789.458672 22.126642 -4.141797 ********** 9
27 0.301D-01 0.171D+00 -392.27339040 1789.326063 22.224583 -4.117845 ********** 9
28 0.344D-02 0.171D+00 -392.28444784 1789.287030 22.188290 -4.120006 ********** 9
29 0.101D-02 0.171D+00 -391.94640316 1790.476580 21.983608 -4.103171 ********** 9
30 0.119D-01 0.171D+00 -391.64194950 1790.536076 22.072856 -4.056556 ********** 9
31 0.116D-01 0.171D+00 -390.36132988 1794.050081 21.902025 -4.109632 ********** 9
32 0.449D-01 0.172D+00 -439.46422906 1233.785887 -27.264824 6.090788 150.162015 9
33 0.132D+03 0.491D-01 -389.87787364 1795.312736 22.023515 -4.250114 ********** 9
34 0.132D+03 0.173D+00 -389.84362677 1795.347861 22.003803 -4.258516 ********** 9
35 0.408D-02 0.173D+00 -389.85292923 1795.334021 22.009234 -4.259256 ********** 9
36 0.136D-02 0.173D+00 -389.74313286 1795.699606 21.846024 -4.269122 ********** 9
37 0.790D-02 0.173D+00 -389.75568335 1795.692529 21.945272 -4.250175 ********** 9
38 0.297D-02 0.173D+00 -389.64472352 1795.910898 21.988545 -4.292914 ********** 9
39 0.522D-02 0.173D+00 -389.20033109 1797.442802 22.193314 -4.376320 ********** 9
40 0.232D-01 0.173D+00 -389.05198659 1797.773315 22.107695 -4.449105 ********** 9
?APPARENTLY NO CONVERGENCE, EXIT AFTER THREE FURTHER ITERATIONS
41 0.226D-01 0.173D+00 -388.90178686 1798.388487 22.134581 -4.457092 ********** 9
42 0.578D-02 0.173D+00 -439.35823331 1234.596038 -26.377209 5.274905 150.645468 9
43 0.130D+03 0.395D-01 -364.98205717 1867.972900 19.775740 -0.531885 -95.738131 0
Final occupancy: 39
!RHF STATE 1.1 Energy -364.982057167483
Nuclear energy 440.65275344
One-electron energy -1739.62126085
Two-electron energy 933.98645024
Virial quotient -0.61186150
!RHF STATE 1.1 Dipole moment 19.77573986 -0.53188462 -95.73813132
Dipole moment /Debye 50.26162490 -1.35182732 -243.32611980
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 s 1 s 1 s 1 s 1 s 1 x 1 y 1 z 1 x 1 y
1 z 1 x 1 y 1 z 1 x 1 y 1 z 1 x 1 y 1 z
1 xx 1 yy 1 zz 1 xy 1 xz 1 yz 1 xx 1 yy 1 zz 1 xy
1 xz 1 yz 1 xx 1 yy 1 zz 1 xy 1 xz 1 yz 1 xx 1 yy
1 zz 1 xy 1 xz 1 yz 1 xxx 1 yyy 1 zzz 1 xxy 1 xxz 1 xyy
1 yyz 1 xzz 1 yzz 1 xyz 1 xxx 1 yyy 1 zzz 1 xxy 1 xxz 1 xyy
1 yyz 1 xzz 1 yzz 1 xyz 1 xxx 1 yyy 1 zzz 1 xxy 1 xxz 1 xyy
1 yyz 1 xzz 1 yzz 1 xyz 1 xxxx 1 yyyy 1 zzzz 1 xxxy 1 xxxz 1 xyyy
1 yyyz 1 xzzz 1 yzzz 1 xxyy 1 xxzz 1 yyzz 1 xxyz 1 xyyz 1 xyzz 1 xxxx
1 yyyy 1 zzzz 1 xxxy 1 xxxz 1 xyyy 1 yyyz 1 xzzz 1 yzzz 1 xxyy 1 xxzz
1 yyzz 1 xxyz 1 xyyz 1 xyzz 2 s 2 s 2 x 2 y 2 z 3 s
3 s 3 x 3 y 3 z 4 s 4 s 4 x 4 y 4 z 5 s
5 s 5 x 5 y 5 z 6 s 6 s 6 x 6 y 6 z 7 s
7 s 7 x 7 y 7 z 8 s 8 s 8 x 8 y 8 z 9 s
10 s 11 s 12 s 13 s 14 s 15 s 16 s 17 s 18 s
1.1 2 -26.2774 -68.6408 -0.000835 0.001831 0.007799 -0.039056 -0.003584 0.000085 -0.000007 -0.000044 0.001268 -0.000090
-0.000884 -0.000546 -0.000032 0.000229 -0.008999 0.000766 0.008376 0.001887 0.000027 -0.001866
-0.001539 0.000712 -0.001532 -0.000012 0.002998 0.000031 0.006910 -0.003757 0.004071 -0.000081
-0.008341 0.000024 0.006417 0.013239 0.007054 0.000011 0.007693 0.000073 0.004158 0.004822
0.004192 0.000015 0.000999 -0.000064 -0.000032 0.000001 -0.000077 0.000007 0.000121 0.000075
-0.000082 -0.000110 0.000011 0.000000 0.003298 -0.000182 -0.002906 -0.000111 -0.003233 0.000558
-0.000502 0.003328 -0.000129 -0.000012 0.001674 -0.000320 -0.001136 -0.000112 0.005665 0.003325
-0.003153 -0.005501 -0.000094 0.000066 0.000505 0.001400 0.000865 0.000009 -0.000230 0.000011
-0.000008 -0.000173 -0.000009 0.000395 0.000952 0.000528 -0.000014 0.000316 0.000008 0.000324
0.002479 0.001891 0.000040 0.000871 0.000032 -0.000041 0.000810 -0.000036 0.001188 -0.000739
0.001594 0.000003 -0.000587 0.000009 0.000037 -0.000399 -0.000239 0.000176 0.000234 0.000038
-0.000393 -0.000173 -0.000179 0.000175 -0.000026 0.000359 0.000170 0.000010 -0.000461 0.000018
-0.000313 0.000589 0.000012 -0.000018 0.000023 -0.000638 0.000389 -0.000006 -0.000307 0.992612
0.034044 -0.000732 0.000149 0.002967 0.000164 -0.000652 -0.000010 -0.000011 -0.000333 -0.003952
-0.003617 -0.000508 -0.000504 0.000160 0.000150 0.000215 0.000301 -0.000406 -0.000409
2.1 2 -26.0347 -68.5738 -0.001071 -0.000824 0.015304 -0.049342 -0.004573 0.000020 -0.000023 0.000112 0.000049 -0.000265
0.000858 0.000032 0.000081 -0.001041 0.001935 0.001268 0.003563 -0.001189 0.000005 -0.002209
-0.000661 0.000439 -0.003578 0.000060 -0.002446 0.000092 -0.000079 -0.004952 0.003013 -0.000148
0.004695 -0.000308 0.013098 0.016804 0.006087 0.000188 -0.006447 0.000290 0.005652 0.005882
0.004334 -0.000052 -0.001169 -0.000012 -0.000137 0.000058 -0.000299 0.000001 -0.000057 -0.000092
-0.000147 0.000051 0.000002 -0.000006 -0.000283 -0.000597 -0.001823 -0.000076 -0.001076 0.000224
0.000301 -0.002544 -0.000033 0.000083 -0.001620 -0.000010 0.005160 -0.000471 0.002540 -0.001784
-0.002604 0.008555 -0.000708 -0.000296 0.000964 0.001598 0.002008 0.000010 -0.000008 0.000017
0.000034 0.000822 -0.000022 0.000719 0.001199 0.000558 -0.000007 -0.000240 -0.000042 0.002520
0.002751 0.004115 -0.000024 0.001176 -0.000042 -0.000042 -0.000919 0.000088 0.001622 0.001184
0.003177 0.000036 0.001051 0.000092 0.000056 -0.000593 0.000170 0.000276 0.000252 0.000013
-0.000228 0.000158 -0.000115 0.000242 -0.000009 -0.000238 -0.000166 0.000051 -0.000704 -0.000042
0.000647 -0.000370 0.000002 -0.000299 -0.000001 0.000004 0.000046 0.000043 -0.000583 -0.000079
-0.000631 0.000165 0.000027 -0.000318 0.992679 0.033875 0.000050 -0.000029 0.003877 -0.000434
-0.000444 0.000304 0.000112 0.000355 0.000247 -0.000434 -0.000375 -0.002808 -0.002505
3.1 2 -25.0894 -65.8193 0.000056 0.002654 -0.006362 0.004200 0.003007 0.000001 -0.000128 -0.000029 0.000001 -0.001416
-0.000284 -0.000302 0.006788 -0.000058 0.001336 -0.021606 0.002419 -0.000112 0.001221 -0.000025
0.000523 -0.000038 0.000533 0.000044 0.000006 -0.000118 -0.003763 0.016016 -0.003058 -0.001041
0.000380 -0.000612 -0.000959 -0.002594 -0.001296 0.000151 -0.000021 -0.000244 0.000463 -0.007554
0.000444 0.000373 -0.000003 0.000214 0.000022 0.000838 0.000007 -0.000314 0.000004 -0.000056
-0.000032 0.000032 -0.000298 -0.000001 -0.000357 -0.002338 -0.000760 0.003301 -0.000306 0.000278
-0.000053 -0.000215 0.003187 0.000016 -0.000212 0.019491 -0.000812 0.000491 -0.000448 -0.000988
-0.000865 -0.000079 0.000619 -0.000016 0.000695 -0.002028 0.000585 0.000104 -0.000058 0.000077
0.000051 -0.000023 0.000116 -0.000523 0.000384 -0.000555 0.000052 -0.000016 0.000044 0.002081
-0.008625 0.001769 0.000312 -0.000090 0.000386 0.000364 -0.000216 0.000302 -0.001631 0.001090
-0.001691 0.000141 -0.000076 0.000147 0.000084 -0.001241 0.000024 0.000669 0.000045 0.993377
0.029049 -0.000337 0.002599 0.001307 0.000028 -0.000360 0.000023 0.000390 -0.000005 0.000027
-0.000353 0.000005 0.000427 -0.000058 0.000031 -0.000415 -0.000033 0.000372 -0.000004 0.000062
-0.000458 0.000043 0.000295 -0.000072 0.000057 -0.000300 0.000002 0.000362 -0.000007 -0.000121
-0.000245 0.000007 -0.000314 -0.000086 -0.000268 -0.000023 -0.000349 -0.000092 -0.000335
4.1 2 -24.8655 -66.0868 -0.000510 0.000758 -0.000171 -0.008805 0.001471 0.000009 0.000053 -0.000031 0.000111 0.000801
-0.000295 0.000001 -0.004906 -0.000132 -0.000828 0.014860 0.003055 -0.000029 -0.000525 0.000000
0.000961 -0.002618 0.000917 0.000036 0.000056 0.000104 -0.003775 0.010078 -0.003336 -0.000004
-0.000165 0.000756 0.004068 -0.001898 0.003589 0.000021 0.000250 0.000157 0.001621 -0.005138
0.001680 0.000062 -0.000039 -0.000225 -0.000036 -0.000557 -0.000017 0.000325 0.000002 0.000028
-0.000047 0.000011 0.000317 0.000000 0.000363 0.003329 -0.000900 -0.002643 -0.000409 -0.000096
-0.000080 0.000155 -0.002563 -0.000015 0.000263 -0.018314 -0.001039 0.000879 -0.000456 0.000562
-0.001123 -0.000085 0.000737 0.000042 0.000695 0.000251 0.000648 -0.000003 -0.000038 -0.000023
-0.000051 0.000028 -0.000133 -0.000024 0.000421 -0.000039 -0.000065 0.000002 0.000005 0.001476
-0.002836 0.001405 -0.000024 0.000103 0.000004 -0.000430 -0.000113 -0.000322 0.000268 0.000753
0.000289 -0.000134 -0.000026 -0.000031 0.993233 0.030288 -0.000209 -0.003211 0.001508 0.000152
-0.001116 0.000052 -0.000711 0.000043 0.000046 -0.000634 -0.000102 -0.000379 0.000005 0.000047
-0.000688 0.000010 -0.000363 0.000099 0.000053 -0.000760 0.000106 -0.000364 0.000044 0.000060
-0.000396 0.000074 -0.000316 -0.000109 0.000082 -0.000629 -0.000055 -0.000342 -0.000172 -0.000319
-0.000014 -0.000197 -0.000011 -0.000264 -0.000077 -0.000298 0.000021 -0.000304 -0.000037
5.1 2 -16.7061 -59.4554 -0.000383 -0.001265 0.012795 -0.033943 -0.003240 0.000204 -0.000008 -0.000003 0.002227 -0.000093
-0.000070 -0.001384 0.000113 0.000078 -0.005418 0.000111 0.000031 -0.001458 -0.000031 0.000245
-0.001685 -0.000216 0.000005 0.000015 0.000108 -0.000008 0.004074 -0.004584 -0.001892 0.000187
-0.001350 -0.000060 0.002391 0.011521 0.011231 -0.000017 0.000709 -0.000016 0.002604 0.004104
0.004277 -0.000042 0.000226 0.000055 -0.000419 0.000015 -0.000024 0.000004 0.000074 -0.000164
-0.000009 -0.000141 0.000002 -0.000009 0.000866 -0.000140 -0.000098 -0.000033 -0.000043 0.001303
0.000002 0.001255 -0.000031 0.000041 0.010753 0.000118 0.000497 -0.000026 -0.000945 -0.000636
0.000013 -0.000742 -0.000018 -0.000074 0.000919 0.001200 0.000664 -0.000024 -0.000064 -0.000021
0.000009 0.000224 0.000007 -0.000022 -0.000090 0.000584 0.000005 0.000100 -0.000008 0.000427
0.002590 0.001012 -0.000069 0.000760 -0.000074 0.000026 0.000038 0.000030 0.002412 0.001725
0.000972 0.000012 0.000033 -0.000037 0.000051 -0.000348 0.000194 0.000156 -0.000011 0.000033
-0.000178 0.000180 -0.000079 -0.000007 0.992984 0.031536 -0.002526 0.000105 -0.001637 0.000007
-0.000534 -0.000281 0.000020 0.000122 -0.000527 -0.000330 -0.000293 0.000034 0.000371 -0.000017
0.000138 -0.000286 -0.000012 -0.000113 -0.000012 -0.000133 -0.000368 0.000000 0.000102 0.000162
0.000124 -0.000003 -0.000071 -0.000335 -0.000299 -0.001817 -0.001636 -0.000188 -0.000208
6.1 2 -16.5580 -59.3165 -0.000118 -0.001298 0.012732 -0.031166 -0.003295 -0.000196 -0.000025 -0.000091 -0.002228 -0.000309
-0.001098 0.002297 0.000126 0.000546 0.002253 0.001380 0.003993 0.001383 0.000014 0.000710
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10.1 2 2.2759 -15.4134 -0.000345 -0.016832 0.041551 -0.039224 -0.001095 0.000456 0.001056 0.000223 0.006957 0.015472
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11.1 2 2.2973 -15.3119 -0.001637 -0.108202 0.349901 -0.484954 -0.034531 0.003043 0.000033 0.000450 0.050789 -0.000170
0.001047 0.060485 -0.000948 -0.026206 -0.674274 0.006905 0.112941 -0.001261 -0.000416 0.000599
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12.1 2 2.4142 -15.2998 -0.000099 -0.001332 -0.001240 0.009432 0.001072 -0.000155 0.001513 -0.000084 -0.001900 0.021315
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13.1 2 2.4391 -15.1593 -0.002822 -0.081648 0.296091 -0.473833 -0.033495 -0.002945 -0.000106 -0.000294 -0.050293 -0.002403
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0.016745 -0.014725 -0.007909 0.002143 0.019982 0.000939 -0.102553 -0.066147 -0.016278 0.000874
0.103529 0.007598 0.239643 0.128603 0.130067 0.006675 0.008115 0.000424 0.036391 0.048569
0.033012 -0.001826 -0.014324 -0.002138 0.005349 0.000214 0.001052 0.000111 0.001034 0.001471
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14.1 2 2.8425 -14.5295 0.004679 0.034888 0.267518 -0.920631 -0.071078 -0.002303 0.000273 0.008759 -0.010074 0.001286
0.024157 0.033042 -0.002048 -0.234844 -0.091618 0.002432 0.963371 -0.002952 0.000566 0.018879
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15.1 2 2.8552 -15.5005 0.002064 0.101219 -0.388534 0.642722 0.036782 -0.005022 -0.000036 0.001140 -0.064832 -0.000449
0.018117 -0.185414 0.000217 0.004794 1.327459 0.002312 -0.164412 -0.005140 0.000276 -0.003963
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0.001311 0.001247 0.001962 0.000919 0.004548 -0.025248 -0.024702 0.000530 -0.015855 -0.007066
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23.1 2 7.0637 -10.2373 -0.652175 -1.532265 0.506121 0.743327 0.051312 -0.037484 0.002073 0.146521 -0.128648 -0.007217
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24.1 2 7.4662 -9.1645 -0.015705 -0.054789 0.036799 0.037855 0.001829 -0.004804 0.147265 0.002664 -0.024328 0.778106
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25.1 2 7.5354 -9.6309 0.506976 0.791820 -0.013092 0.362122 0.018872 0.002317 0.002668 -0.059170 -0.019534 0.008938
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26.1 2 7.7995 -9.7452 0.005469 0.010134 0.001721 -0.009783 -0.000730 0.031600 0.001896 0.004589 0.143624 0.003298
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27.1 2 7.8471 -9.7562 -0.011599 -0.022110 -0.027418 0.094291 0.005987 -0.281029 -0.008258 -0.047676 -1.289408 -0.038204
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30.1 2 8.7813 -9.6888 -0.341599 -0.501881 -0.156831 0.081264 0.012576 -0.013158 0.308489 -0.011677 0.001735 1.089202
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34.1 2 10.9333 -7.8981 0.711744 1.142562 0.170435 -0.207052 -0.020235 -0.022534 0.003116 0.225087 -0.114116 0.014533
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35.1 2 11.1240 -7.8109 0.003028 0.005233 -0.000300 0.000124 0.000169 -0.000363 0.000554 0.000817 -0.001712 0.001647
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36.1 2 11.3324 -7.5943 0.476182 0.716807 0.111995 0.113436 0.001874 -0.026844 0.003173 0.167317 -0.117842 0.011745
0.724489 0.094154 -0.008024 -0.530468 0.024749 0.010123 -0.272300 0.001740 -0.000527 -0.013499
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37.1 2 11.5630 -7.3416 -0.007723 -0.013589 -0.001563 0.007535 0.000467 -0.002140 0.108033 -0.005489 -0.007043 0.387293
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38.1 2 11.7846 -7.0596 0.011818 0.026758 -0.008859 -0.009011 -0.000838 0.091760 0.002743 0.019768 0.300731 0.009042
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0.011110 0.000549 0.033201 0.000981 -0.474712 -0.016013 0.397192 -0.013607 -0.484019 -0.249260
-0.046720 0.893749 0.035350 0.012429 0.175996 0.004459 -0.054817 0.004325 0.107321 0.083429
0.015853 -0.153965 -0.006807 -0.004043 0.128559 0.003643 0.040000 -0.000025 0.003244 0.078353
0.017089 0.090862 0.001524 -0.001666 0.007698 -0.000956 0.105627 0.000087 -0.005890 -0.000593
-0.001568 0.194709 0.008752 0.006942 -0.099776 -0.007732 -0.001324 -0.024734 0.003487 0.034043
0.002325 -0.051478 -0.001425 -0.077774 -0.000914 -0.002230 -0.092522 -0.003563 0.009718 0.003770
-0.013995 -0.000306 -0.031380 -0.002623 -0.000004 0.000042 -0.000100 -0.000070 0.000047 -0.000003
0.000003 -0.000304 0.000066 -0.000029 0.002465 -0.028028 -0.008806 -0.000478 -0.010715 0.000789
-0.007149 0.017952 0.000749 0.011161 -0.002398 0.027830 -0.011128 -0.000233 0.008375 -0.000258
-0.004353 -0.001689 -0.000025 0.001484 0.000330 0.004172 -0.002057 0.000336 -0.003096 0.000225
0.000568 0.002553 0.002053 -0.000152 -0.000163 -0.000900 -0.001864 -0.000767 -0.000379
39.1 2 12.2130 -6.5608 0.514860 0.735002 0.296515 -0.188098 -0.017090 -0.034772 0.003474 0.255082 -0.136134 0.012793
1.003459 0.087969 -0.009422 -0.597256 -0.053296 0.018417 -0.000135 -0.000560 0.000368 0.005397
-0.201828 -0.193452 0.150155 -0.001604 -0.069123 0.008085 -0.291777 -0.270315 0.205560 -0.002777
-0.079566 0.010033 0.223646 0.093294 -0.021279 0.004015 0.036624 0.000110 -0.018972 -0.000795
0.077401 -0.001179 -0.019910 0.001245 0.238749 -0.012425 0.676259 -0.003075 -0.421136 0.060347
-0.384856 -0.390539 0.020455 -0.010691 -0.126761 -0.000216 -0.107807 -0.002907 0.164752 -0.002100
0.098518 0.158122 -0.006115 0.006112 0.035098 -0.009920 0.069203 -0.001608 0.003737 0.015561
-0.035660 -0.033553 -0.000190 -0.000427 -0.052416 -0.019385 0.201989 -0.000288 0.021675 0.000336
-0.002303 -0.094081 0.006673 -0.016590 -0.044031 -0.066860 -0.000411 0.011478 -0.002067 0.065965
0.128377 -0.298294 -0.001717 -0.023054 -0.000164 -0.006607 0.113774 -0.005309 0.047831 -0.016287
-0.061801 -0.003240 0.024639 0.004589 -0.000224 0.002463 -0.000418 0.000976 0.001699 -0.000165
0.001788 -0.000351 -0.001021 0.001749 0.003481 -0.033639 -0.021636 -0.000083 -0.006757 -0.004049
0.012391 0.014399 -0.000175 -0.042376 0.000473 -0.019061 0.003378 0.000067 -0.005600 -0.000464
0.007503 -0.002567 -0.000144 -0.000611 -0.000480 0.004195 0.002940 -0.000290 0.001641 -0.000113
-0.000093 0.002177 0.002596 -0.012102 -0.009448 0.004719 0.005161 -0.002003 -0.001792
No convergence
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 181.32 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1420 1200 1210 1080 1600 1650 1300 1700
T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER
960(1)
ABASIS
2 3 1.02 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL RHF INT
CPU TIMES * 69.94 55.23 14.45
REAL TIME * 76.77 SEC
DISK USED * 954.17 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
*** Long output written to logfile /home/dcanti/molpro/entrada/leyyod.log ***
Geometry optimization using default procedure for command RHF-SCF
Geometry written to block 1 of record 700
Making model hessian for cartesian coordinates
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current Next Gradient Hessian
E(RHF-SCF000) / Hartree 0.00000000 -364.98205717 0.00000000
GX1 / ANGSTROM 0.00000000 0.58802000 0.61853523 -3.76852048 0.00000000
GY1 / ANGSTROM 0.00000000 0.42566000 0.43276769 -1.09141885 0.00000000
GZ1 / ANGSTROM 0.00000000 0.00000000 -0.17447960 21.27048769 0.00000000
GX2 / ANGSTROM 0.00000000 0.56067000 0.55684004 0.47205350 0.00000000
GY2 / ANGSTROM 0.00000000 3.44645000 3.39476393 6.03392507 0.00000000
GZ2 / ANGSTROM 0.00000000 0.00000000 0.02567206 -3.13943693 0.00000000
GX3 / ANGSTROM 0.00000000 0.72477000 0.71875995 0.71602973 0.03258591
GY3 / ANGSTROM 0.00000000 -2.78737000 -2.74411258 -5.04602161 0.04514892
GZ3 / ANGSTROM 0.00000000 0.00000000 0.02199909 -2.64608616 0.06646268
GX4 / ANGSTROM 0.00000000 -2.01976000 -2.06529694 5.36964139 0.07031006
GY4 / ANGSTROM 0.00000000 0.42497000 0.42594215 -0.03978339 0.13371416
GZ4 / ANGSTROM 0.00000000 0.15249000 0.12980228 2.39500729 0.13884568
GX5 / ANGSTROM 0.00000000 -0.02272000 -0.03452174 1.34993855 0.16959179
GY5 / ANGSTROM 0.00000000 0.49819000 0.49830793 0.04272152 0.22756114
GZ5 / ANGSTROM 0.00000000 2.47997000 2.52763247 -5.67765112 0.35513443
GX6 / ANGSTROM 0.00000000 2.89423000 2.94614804 -5.94417456 0.41876524
GY6 / ANGSTROM 0.00000000 0.55058000 0.55309314 -0.26947463 0.48697503
GZ6 / ANGSTROM 0.00000000 1.03596000 1.03019589 0.22627817 0.54940609
GX7 / ANGSTROM 0.00000000 2.55642000 2.52454570 3.64325783 0.58803906
GY7 / ANGSTROM 0.00000000 0.43158000 0.43016220 0.18452483 0.62543908
GZ7 / ANGSTROM 0.00000000 -2.03990000 -1.97921284 -7.31335770 0.65379418
GX8 / ANGSTROM 0.00000000 -0.70168000 -0.69048889 -1.03753557 0.75802058
GY8 / ANGSTROM 0.00000000 0.48210000 0.48073046 0.16331646 0.76425770
GZ8 / ANGSTROM 0.00000000 -2.42401000 -2.35194930 -8.66080434 0.84886986
GX9 / ANGSTROM 0.00000000 2.97745000 2.98487961 -0.81251146 0.88812570
GY9 / ANGSTROM 0.00000000 1.36334000 1.38018539 -2.01471530 0.92860644
GZ9 / ANGSTROM 0.00000000 -2.53153000 -2.53578877 0.59323087 1.01987056
GX10 / ANGSTROM 0.00000000 3.11816000 3.12651879 -0.96306684 1.06827829
GY10 / ANGSTROM 0.00000000 -0.52827000 -0.54396197 1.82579284 1.27647906
GZ10 / ANGSTROM 0.00000000 -2.43844000 -2.44034646 0.29663395 1.68941078
GX11 / ANGSTROM 0.00000000 3.54198000 3.53363848 0.94881368 1.74572056
GY11 / ANGSTROM 0.00000000 1.68735000 1.68225428 0.62222008 2.37280837
GZ11 / ANGSTROM 0.00000000 1.18029000 1.18274887 -0.18395132 2.63311775
GX12 / ANGSTROM 0.00000000 3.63098000 3.62175382 1.08006093 2.99500912
GY12 / ANGSTROM 0.00000000 -0.42277000 -0.41821021 -0.51591800 3.08065563
GZ12 / ANGSTROM 0.00000000 1.31750000 1.31886203 -0.08868502 3.21848623
GX13 / ANGSTROM 0.00000000 -0.00527000 -0.00315259 -0.23232787 3.32099006
GY13 / ANGSTROM 0.00000000 1.53476000 1.53019398 0.61790873 3.42465388
GZ13 / ANGSTROM 0.00000000 3.27929000 3.26837971 1.28211875 3.92064134
GX14 / ANGSTROM 0.00000000 0.02930000 0.03046657 -0.14014830 3.98343728
GY14 / ANGSTROM 0.00000000 -0.63671000 -0.63109087 -0.62056407 4.27236495
GZ14 / ANGSTROM 0.00000000 3.45980000 3.45015892 1.14657595 5.08079266
GX15 / ANGSTROM 0.00000000 -2.72431000 -2.71625198 -0.96451190 5.35449288
GY15 / ANGSTROM 0.00000000 1.47485000 1.46987640 0.59886064 5.90185927
GZ15 / ANGSTROM 0.00000000 0.42238000 0.42551672 -0.32346429 6.15665461
GX16 / ANGSTROM 0.00000000 -2.78753000 -2.78049660 -0.83606948 6.83368876
GY16 / ANGSTROM 0.00000000 -0.67048000 -0.66606603 -0.51209160 7.29523555
GZ16 / ANGSTROM 0.00000000 0.13311000 0.13727291 -0.45801505 7.51171146
GX17 / ANGSTROM 0.00000000 -1.03886000 -1.04496322 0.59228928 16.76530287
GY17 / ANGSTROM 0.00000000 1.43171000 1.44412373 -1.47732735 19.04864048
GZ17 / ANGSTROM 0.00000000 -3.18290000 -3.18839130 0.73253035 24.85831637
GX18 / ANGSTROM 0.00000000 -1.02202000 -1.02708425 0.52678156 28.45062242
GY18 / ANGSTROM 0.00000000 -0.54576000 -0.55877962 1.49804462 32.63450743
GZ18 / ANGSTROM 0.00000000 -3.13353000 -3.13759268 0.54858888 48.14604325
Convergence: 0.00000000 (line search) 0.44994851 15.14151108 (total)
? Error
? No convergence
? The problem occurs in rhfpro
_________________________________________________________________
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