We have some problems with frecuential calculaions
- From: "carlos marcano"
<marcanocarlos(at)hotmail.com>
- Subject: We have some problems with frecuential calculaions
- Date: Thu, 20 May 2004 18:05:24 -0400
Hi,We are a group of theoretical Chemistry in Venezuelan,we have been trying
to do a frecuenciat job at the level mp2/6-31g,(169 basis
functions),but I
wonder why we cant do it?
Problems with this type job
a) Actual scratch disk usage is more large Estimated scratch disk usage
b) writwa
c)LINK 811(Construction molecular orbitals)
We read in the web around of How does it?
We intent to do create multiple files for example(8 files each one of
2GB).later of it,only complety 5 files and finally present an error
with
said above.
We have an PC Super Power1.7GHz with 1000 MB memory and 40 GB hard disk).
The operating system is WINDOWS 2000.
_________________________________________________________________
MSN Amor: busca tu = naranja http://latam.msn.com/amor/
Entering Link 1 = C:\G98W\l1.exe PID= -1905313.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
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---------------------------------------------------------------
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---------------------------------------------------------------
Cite this work as:
Gaussian 98, Revision A.11,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick,
A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski,
J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko,
P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox,
T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe,
P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres,
C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2001.
**********************************************
Gaussian 98: x86-Win32-G98RevA.11 25-Sep-2001
20-May-2004
**********************************************
%chk=transcloropruebamirna
%mem=18MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route: MaxDisk=4000MB
-------------------------------------------------------------------
#P rmp2/6-31g(d) Freq=(ReadIso) nosymm guess=read geom=connectivity
-------------------------------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3;
4/5=1,7=1/1;
5/5=2/2;
8/6=3,8=1,10=1,19=11,23=2,27=524288000,30=-1/1;
9/15=3,16=-3,27=524288000/6;
11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,31=1,32=6,42=1/1,2,10;
10/6=2,21=1,31=1/2;
8/6=4,8=1,10=1,19=11,23=2,27=524288000,30=-1/11,4;
10/5=1,20=4,31=1/2;
11/12=2,14=11,16=11,17=2,28=-2,31=1,42=1/2,10,12;
6/7=2,8=2,9=2,10=2/1;
7/8=2,10=1,12=2,25=1,30=1,44=2/1,2,3,16;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Thu May 20 09:36:54 2004, MaxMem= 18874368 cpu:
1.0
(Enter C:\G98W\l101.exe)
------------------------------
buscando el frecuencial del ts
------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
C 1 B1
H 2 B2 1 A1
H 2 B3 1 A2 3 D1 0
H 2 B4 1 A3 3 D2 0
C 1 B5 2 A4 3 D3 0
H 6 B6 1 A5 2 D4 0
H 6 B7 1 A6 2 D5 0
H 6 B8 1 A7 2 D6 0
C 1 B9 2 A8 6 D7 0
O 10 B10 1 A9 2 D8 0
O 10 B11 1 A10 2 D9 0
C 12 B12 10 A11 1 D10 0
H 13 B13 12 A12 10 D11 0
C 13 B14 12 A13 10 D12 0
H 11 B15 10 A14 1 D13 0
H 15 B16 13 A15 12 D14 0
H 13 B17 12 A16 10 D15 0
C 15 B18 13 A17 12 D16 0
H 19 B19 15 A18 13 D17 0
H 19 B20 15 A19 13 D18 0
Cl 19 B21 15 A20 13 D19 0
Variables:
B1 1.45276
B2 1.0875
B3 1.09455
B4 1.09617
B5 1.45149
B6 1.09621
B7 1.08753
B8 1.09473
B9 1.35869
B10 1.29445
B11 1.28875
B12 1.85593
B13 1.08709
B14 1.40709
B15 1.21414
B16 1.0896
B17 1.0853
B18 1.49986
B19 1.0923
B20 1.09262
B21 1.80558
A1 109.04907
A2 109.44099
A3 110.49852
A4 117.15548
A5 110.46315
A6 109.04963
A7 109.63822
A8 121.05615
A9 118.12021
A10 118.4409
A11 116.09458
A12 89.48242
A13 113.92518
A14 102.53238
A15 116.01133
A16 91.8087
A17 118.24346
A18 112.95266
A19 110.69481
A20 112.85216
D1 -119.8551
D2 120.48085
D3 177.62381
D4 60.64796
D5 -178.99987
D6 -59.01563
D7 172.11014
D8 3.91955
D9 -176.48023
D10 -162.14606
D11 123.19119
D12 -0.04059
D13 161.63193
D14 -112.30614
D15 -123.03125
D16 103.27139
D17 95.22375
D18 -26.68748
D19 -145.77338
Leave Link 101 at Thu May 20 09:36:55 2004, MaxMem= 18874368 cpu:
0.0
(Enter C:\G98W\l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! B1 1.4528 calculate D2E/DX2 analytically !
! B2 1.0875 calculate D2E/DX2 analytically !
! B3 1.0946 calculate D2E/DX2 analytically !
! B4 1.0962 calculate D2E/DX2 analytically !
! B5 1.4515 calculate D2E/DX2 analytically !
! B6 1.0962 calculate D2E/DX2 analytically !
! B7 1.0875 calculate D2E/DX2 analytically !
! B8 1.0947 calculate D2E/DX2 analytically !
! B9 1.3587 calculate D2E/DX2 analytically !
! B10 1.2944 calculate D2E/DX2 analytically !
! B11 1.2887 calculate D2E/DX2 analytically !
! B12 1.8559 calculate D2E/DX2 analytically !
! B13 1.0871 calculate D2E/DX2 analytically !
! B14 1.4071 calculate D2E/DX2 analytically !
! B15 1.2141 calculate D2E/DX2 analytically !
! B16 1.0896 calculate D2E/DX2 analytically !
! B17 1.0853 calculate D2E/DX2 analytically !
! B18 1.4999 calculate D2E/DX2 analytically !
! B19 1.0923 calculate D2E/DX2 analytically !
! B20 1.0926 calculate D2E/DX2 analytically !
! B21 1.8056 calculate D2E/DX2 analytically !
! A1 109.0491 calculate D2E/DX2 analytically !
! A2 109.441 calculate D2E/DX2 analytically !
! A3 110.4985 calculate D2E/DX2 analytically !
! A4 117.1555 calculate D2E/DX2 analytically !
! A5 110.4631 calculate D2E/DX2 analytically !
! A6 109.0496 calculate D2E/DX2 analytically !
! A7 109.6382 calculate D2E/DX2 analytically !
! A8 121.0561 calculate D2E/DX2 analytically !
! A9 118.1202 calculate D2E/DX2 analytically !
! A10 118.4409 calculate D2E/DX2 analytically !
! A11 116.0946 calculate D2E/DX2 analytically !
! A12 89.4824 calculate D2E/DX2 analytically !
! A13 113.9252 calculate D2E/DX2 analytically !
! A14 102.5324 calculate D2E/DX2 analytically !
! A15 116.0113 calculate D2E/DX2 analytically !
! A16 91.8087 calculate D2E/DX2 analytically !
! A17 118.2435 calculate D2E/DX2 analytically !
! A18 112.9527 calculate D2E/DX2 analytically !
! A19 110.6948 calculate D2E/DX2 analytically !
! A20 112.8522 calculate D2E/DX2 analytically !
! D1 -119.8551 calculate D2E/DX2 analytically !
! D2 120.4809 calculate D2E/DX2 analytically !
! D3 177.6238 calculate D2E/DX2 analytically !
! D4 60.648 calculate D2E/DX2 analytically !
! D5 -178.9999 calculate D2E/DX2 analytically !
! D6 -59.0156 calculate D2E/DX2 analytically !
! D7 172.1101 calculate D2E/DX2 analytically !
! D8 3.9195 calculate D2E/DX2 analytically !
! D9 -176.4802 calculate D2E/DX2 analytically !
! D10 -162.1461 calculate D2E/DX2 analytically !
! D11 123.1912 calculate D2E/DX2 analytically !
! D12 -0.0406 calculate D2E/DX2 analytically !
! D13 161.6319 calculate D2E/DX2 analytically !
! D14 -112.3061 calculate D2E/DX2 analytically !
! D15 -123.0312 calculate D2E/DX2 analytically !
! D16 103.2714 calculate D2E/DX2 analytically !
! D17 95.2237 calculate D2E/DX2 analytically !
! D18 -26.6875 calculate D2E/DX2 analytically !
! D19 -145.7734 calculate D2E/DX2 analytically !
------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 70 maximum allowed number of steps= 120.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Thu May 20 09:36:56 2004, MaxMem= 18874368 cpu:
0.0
(Enter C:\G98W\l202.exe)
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 N
2 2 C 1 1.452757( 1)
3 3 H 2 1.087500( 2) 1 109.049( 22)
4 4 H 2 1.094555( 3) 1 109.441( 23) 3 -119.855( 42) 0
5 5 H 2 1.096167( 4) 1 110.499( 24) 3 120.481( 43) 0
6 6 C 1 1.451486( 5) 2 117.155( 25) 3 177.624( 44) 0
7 7 H 6 1.096208( 6) 1 110.463( 26) 2 60.648( 45) 0
8 8 H 6 1.087535( 7) 1 109.050( 27) 2 -179.000( 46) 0
9 9 H 6 1.094733( 8) 1 109.638( 28) 2 -59.016( 47) 0
10 10 C 1 1.358690( 9) 2 121.056( 29) 6 172.110( 48) 0
11 11 O 10 1.294446( 10) 1 118.120( 30) 2 3.920( 49) 0
12 12 O 10 1.288747( 11) 1 118.441( 31) 2 -176.480( 50) 0
13 13 C 12 1.855927( 12) 10 116.095( 32) 1 -162.146( 51) 0
14 14 H 13 1.087088( 13) 12 89.482( 33) 10 123.191( 52) 0
15 15 C 13 1.407089( 14) 12 113.925( 34) 10 -0.041( 53) 0
16 16 H 11 1.214144( 15) 10 102.532( 35) 1 161.632( 54) 0
17 17 H 15 1.089597( 16) 13 116.011( 36) 12 -112.306( 55) 0
18 18 H 13 1.085296( 17) 12 91.809( 37) 10 -123.031( 56) 0
19 19 C 15 1.499864( 18) 13 118.243( 38) 12 103.271( 57) 0
20 20 H 19 1.092298( 19) 15 112.953( 39) 13 95.224( 58) 0
21 21 H 19 1.092620( 20) 15 110.695( 40) 13 -26.687( 59) 0
22 22 Cl 19 1.805580( 21) 15 112.852( 41) 13 -145.773( 60) 0
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.452757
3 1 0 1.027948 0.000000 1.807693
4 1 0 -0.513812 -0.895169 1.817064
5 1 0 -0.520824 0.884860 1.836616
6 6 0 -1.290380 -0.053546 -0.662468
7 1 0 -1.897767 0.817209 -0.389447
8 1 0 -1.136494 -0.065119 -1.738998
9 1 0 -1.822862 -0.960335 -0.358105
10 6 0 1.145305 0.207436 -0.700918
11 8 0 2.251665 0.328511 -0.039935
12 8 0 1.076128 0.265610 -1.986492
13 6 0 2.674286 0.034365 -2.901304
14 1 0 2.230845 -0.795092 -3.446394
15 6 0 3.785142 -0.178975 -2.064414
16 1 0 3.091593 0.122651 -0.892160
17 1 0 4.529855 0.616206 -2.046802
18 1 0 2.567456 0.992550 -3.399637
19 6 0 4.315580 -1.575568 -1.931167
20 1 0 5.145272 -1.782741 -2.610730
21 1 0 3.525647 -2.307777 -2.114726
22 17 0 4.961045 -1.926101 -0.281737
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.452757 0.000000
3 H 2.079526 1.087500 0.000000
4 H 2.089750 1.094555 1.782818 0.000000
5 H 2.104137 1.096167 1.783958 1.780150 0.000000
6 C 1.451486 2.478331 3.388098 2.731203 2.778173
7 H 2.102622 2.768224 3.749008 3.117092 2.618379
8 H 2.078455 3.388681 4.155487 3.704362 3.750537
9 H 2.091245 2.743044 3.706756 2.539531 3.149102
10 C 1.358690 2.448074 2.519907 3.210707 3.110300
11 O 2.275853 2.721405 2.240342 3.548760 3.393768
12 O 2.274808 3.613451 3.803775 4.282797 4.189258
13 C 3.945954 5.109877 4.988614 5.769836 5.777539
14 H 4.181683 5.441555 5.448354 5.936931 6.189032
15 C 4.315221 5.170089 4.756823 5.836078 5.906870
16 H 3.220084 3.882219 3.400424 4.623289 4.590941
17 H 5.008862 5.757275 5.244063 6.530873 6.376713
18 H 4.374302 5.578774 5.520102 6.345996 6.080084
19 C 4.983578 5.705926 5.222070 6.151033 6.606111
20 H 6.038866 6.794403 6.297061 7.240053 7.681121
21 H 4.714667 5.521137 5.191310 5.811339 6.494610
22 Cl 5.329278 5.597347 4.852302 5.953305 6.514584
6 7 8 9 10
6 C 0.000000
7 H 1.096208 0.000000
8 H 1.087535 1.783066 0.000000
9 H 1.094733 1.779397 1.783082 0.000000
10 C 2.449929 3.119154 2.521607 3.207993 0.000000
11 O 3.616572 4.192704 3.810693 4.285338 1.294446
12 O 2.730432 3.420360 2.250852 3.543830 1.288747
13 C 4.553976 5.275030 3.985336 5.261334 2.685040
14 H 4.549633 5.384225 3.845392 5.098762 3.117868
15 C 5.267077 6.007773 4.933696 5.913689 2.996193
16 H 4.391525 5.062494 4.316146 5.060627 1.957499
17 H 6.019974 6.640900 5.715459 6.759748 3.665199
18 H 4.844513 5.387968 4.194715 5.686789 3.149921
19 C 5.945833 6.834322 5.660698 6.366593 3.839695
20 H 6.942871 7.829318 6.570444 7.369230 4.858799
21 H 5.512234 6.492729 5.187123 5.788597 3.740478
22 Cl 6.536951 7.387871 6.539637 6.852731 4.391761
11 12 13 14 15
11 O 0.000000
12 O 2.274846 0.000000
13 C 2.907330 1.855927 0.000000
14 H 3.587043 2.142376 1.087088 0.000000
15 C 2.589905 2.746358 1.407089 2.169172 0.000000
16 H 1.214144 2.297847 2.053924 2.847324 1.395051
17 H 3.049662 3.472000 2.124112 3.039090 1.089597
18 H 3.439225 2.179330 1.085296 1.819659 2.153613
19 C 3.385561 3.726532 2.495375 2.692800 1.499864
20 H 4.409006 4.598189 3.080922 3.188678 2.172667
21 H 3.588565 3.555123 2.613264 2.395426 2.145150
22 Cl 3.533056 4.775182 3.991845 4.329922 2.759191
16 17 18 19 20
16 H 0.000000
17 H 1.909291 0.000000
18 H 2.705344 2.413050 0.000000
19 C 2.337012 2.205257 3.436215 0.000000
20 H 3.286579 2.540020 3.869076 1.092298 0.000000
21 H 2.755005 3.092366 3.668963 1.092620 1.773378
22 Cl 2.839868 3.124853 4.895824 1.805580 2.340663
21 22
21 H 0.000000
22 Cl 2.359214 0.000000
Interatomic angles:
N1-C2-H3=109.0491 N1-C2-H4=109.441 H3-C2-H4=109.578
N1-C2-H5=110.4985 H3-C2-H5=109.5617 H4-C2-H5=108.6987
C2-N1-C6=117.1555 N1-C6-H7=110.4631 N1-C6-H8=109.0496
H7-C6-H8=109.4749 N1-C6-H9=109.6382 H7-C6-H9=108.6152
H8-C6-H9=109.5861 C2-N1-C10=121.0561 C6-N1-C10=121.3033
N1-C10-O11=118.1202 N1-C10-O12=118.4409 O11-C10-O12=123.4376
C10-O12-C13=116.0946 O12-C13-H14= 89.4824 O12-C13-C15=113.9252
H14-C13-C15=120.3036 C10-O11-H16=102.5324 C13-C15-H17=116.0113
O12-C13-H18= 91.8087 H14-C13-H18=113.7818 C15-C13-H18=118.9908
C13-C15-C19=118.2435 H17-C15-C19=115.8739 C15-C19-H20=112.9527
C15-C19-H21=110.6948 H20-C19-H21=108.5139 C15-C19-Cl22=112.8522
H20-C19-Cl22=105.0687 H21-C19-Cl22=106.3688
Symmetry turned off by external request.
Stoichiometry C6H12ClNO2
Framework group C1[X(C6H12ClNO2)]
Deg. of freedom 60
Full point group C1 NOp 1
Rotational constants (GHZ): 1.8079226 0.5736436 0.4719325
Isotopes:
N-14,C-12,H-1,H-1,H-1,C-12,H-1,H-1,H-1,C-12,O-16,O-16,C-12,H-1,C-12,H-
1,H-1,H-1,C-12,H-1,H-1,Cl-35
Leave Link 202 at Thu May 20 09:36:57 2004, MaxMem= 18874368 cpu:
1.0
(Enter C:\G98W\l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
178 basis functions 352 primitive gaussians
44 alpha electrons 44 beta electrons
nuclear repulsion energy 640.5874148911 Hartrees.
Leave Link 301 at Thu May 20 09:36:58 2004, MaxMem= 18874368 cpu:
1.0
(Enter C:\G98W\l302.exe)
One-electron integrals computed using PRISM.
NBasis= 178 RedAO= T NBF= 178
NBsUse= 178 1.00D-04 NBFU= 178
Leave Link 302 at Thu May 20 09:37:48 2004, MaxMem= 18874368 cpu:
50.0
(Enter C:\G98W\l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu May 20 09:37:59 2004, MaxMem= 18874368 cpu:
5.0
(Enter C:\G98W\l401.exe)
Initial guess read from the checkpoint file:
transcloropruebamirna.chk
Guess basis functions will be translated to current atomic coordinates.
Leave Link 401 at Thu May 20 09:38:12 2004, MaxMem= 18874368 cpu:
10.0
(Enter C:\G98W\l502.exe)
IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
ScaDFX= 0.0000 0.0000 0.0000 0.0000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Two-electron integral symmetry not used.
IEnd= 108745 IEndB= 108745 NGot= 18874368 MDV= 18801710
LenX= 18801710
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0
JSym2E=0.
E=-0.103992411426457D+04
DIIS: error= 7.58D+00 at cycle 1.
T= 3000. Gap= 0.029 NK=0 IS= 1 IE= 178
NO(<0.9)= 1 NV(>0.1)= 1 43.82e < EF 0.18e >EF
Err=9.1D-11
RMSDP=1.05D+00 MaxDP=5.86D+01
Cycle 2 Pass 1 IDiag 1:
RMSU= 2.97D-01 CP: 2.27D-02
E=-0.133227733400360D+04 Delta-E= -292.353219739031
DIIS: error= 4.65D-01 at cycle 2.
Coeff:-0.706D-02-0.993D+00
T= 2700. Gap= 0.028 NK=0 IS= 1 IE= 178
NO(<0.9)= 1 NV(>0.1)= 1 43.84e < EF 0.16e >EF
Err=8.5D-11
RMSDP=3.07D-01 MaxDP=3.30D+01
Cycle 3 Pass 1 IDiag 1:
RMSU= 7.76D-02 CP: 2.34D-02 5.13D-04
E=-0.115023405980192D+04 Delta-E= 182.043274201684
DIIS: error= 8.34D-01 at cycle 3.
Coeff:-0.440D-02-0.720D+00-0.275D+00
T= 2400. Gap= 0.010 NK=0 IS= 1 IE= 178
NO(<0.9)= 1 NV(>0.1)= 1 43.63e < EF 0.37e >EF
Err=4.0D-11
RMSDP=8.75D-02 MaxDP=2.45D+00
Cycle 4 Pass 1 IDiag 1:
RMSU= 6.72D-02 CP: 1.36D-02 8.13D-03 2.91D-01
E=-0.146708118239270D+04 Delta-E= -316.847122590779
DIIS: error= 3.46D-01 at cycle 4.
Coeff:-0.214D-02-0.359D+00-0.729D-01-0.566D+00
T= 2100. Gap= 0.033 NK=0 IS= 1 IE= 178
NO(<0.9)= 0 NV(>0.1)= 0 43.90e < EF 0.10e >EF
Err=8.9D-11
RMSDP=1.16D-01 MaxDP=6.12D+00
Cycle 5 Pass 1 IDiag 1:
RMSU= 8.97D-02 CP: 4.82D-02 2.87D-02 -8.86D-02 1.48D-01
E=-0.148650601577206D+04 Delta-E= -19.424833379362
DIIS: error= 2.71D-01 at cycle 5.
Coeff:-0.146D-02-0.223D+00-0.521D-01-0.428D+00-0.296D+00
T= 2100. Gap= 0.029 NK=2 IS= 40 IE= 51
NO(<0.9)= 0 NV(>0.1)= 1 43.66e < EF 0.34e >EF
Err=1.4D-14
RMSDP=1.00D-01 MaxDP=6.80D+00
Cycle 6 Pass 1 IDiag 1:
RMSU= 2.96D-02 CP: 4.55D-03 2.48D-02 1.09D-01 2.16D-01 7.36D-02
E=-0.153504395441660D+04 Delta-E= -48.537938644540
DIIS: error= 1.28D-01 at cycle 6.
Coeff:-0.291D-03-0.325D-01-0.902D-02-0.127D+00-0.109D+00-0.722D+00
T= 1500. Gap= 0.044 NK=0 IS= 1 IE= 178
NO(<0.9)= 0 NV(>0.1)= 0 43.99e < EF 0.01e >EF
Err=5.2D-11
RMSDP=2.23D-02 MaxDP=9.23D-01
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.80D-02 CP: 2.09D-03 1.73D-02 8.67D-02 1.35D-01 9.56D-02
CP: 6.18D-01
E=-0.153614250797987D+04 Delta-E= -1.098553563266
DIIS: error= 1.23D-01 at cycle 7.
Coeff:-0.415D-04-0.942D-02-0.693D-02-0.180D-01 0.168D-02-0.400D+00
Coeff:-0.568D+00
T= 1500. Gap= 0.288 NK=4 IS= 36 IE= 58
NO(<0.9)= 0 NV(>0.1)= 0 44.00e < EF 0.00e >EF
Err=2.8D-14
RMSDP=9.88D-03 MaxDP=2.82D-01
Cycle 8 Pass 1 IDiag 1:
RMSU= 8.16D-03 CP: 1.50D-03 1.55D-02 9.41D-02 1.32D-01 8.15D-02
CP: 6.67D-01 7.14D-01
E=-0.153821497395267D+04 Delta-E= -2.072465972810
DIIS: error= 4.04D-02 at cycle 8.
Coeff:-0.120D-04 0.579D-02 0.589D-03-0.132D-02 0.322D-02-0.624D-02
Coeff:-0.216D+00-0.786D+00
T= 900. Gap= 0.429 NK=0 IS= 1 IE= 178
NO(<0.9)= 0 NV(>0.1)= 0 44.00e < EF 0.00e >EF
Err=0.0D+00
RMSDP=1.99D-03 MaxDP=6.24D-02
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.87D-03 CP: 1.35D-03 1.62D-02 9.10D-02 1.30D-01 8.09D-02
CP: 6.59D-01 7.38D-01 9.66D-01
E=-0.153832470182727D+04 Delta-E= -0.109727874597
DIIS: error= 1.87D-02 at cycle 9.
Coeff: 0.127D-06 0.932D-03 0.104D-03-0.145D-02 0.656D-03 0.516D-01
Coeff:-0.575D-01-0.776D-01-0.917D+00
T= 600. Gap= 0.476 NK=0 IS= 1 IE= 178
NO(<0.9)= 0 NV(>0.1)= 0 44.00e < EF 0.00e >EF
Err=0.0D+00
RMSDP=8.98D-04 MaxDP=3.08D-02
Cycle 10 Pass 1 IDiag 1:
RMSU= 7.47D-04 CP: 1.36D-03 1.57D-02 9.04D-02 1.30D-01 8.17D-02
CP: 6.48D-01 7.55D-01 9.73D-01 1.04D+00
E=-0.153834577571776D+04 Delta-E= -0.021073890486
DIIS: error= 6.65D-03 at cycle 10.
Coeff:-0.324D-06 0.738D-03-0.191D-03-0.585D-03-0.363D-03 0.750D-03
Coeff:-0.106D-01 0.769D-01 0.207D+00-0.127D+01
T= 300. Gap= 0.485 NK=0 IS= 1 IE= 178
NO(<0.9)= 0 NV(>0.1)= 0 44.00e < EF 0.00e >EF
Err=0.0D+00
RMSDP=4.45D-04 MaxDP=1.07D-02
Cycle 11 Pass 1 IDiag 1:
RMSU= 2.08D-04 CP: 1.37D-03 1.58D-02 8.98D-02 1.30D-01 8.21D-02
CP: 6.44D-01 7.63D-01 9.67D-01 1.14D+00 1.39D+00
E=-0.153834949126455D+04 Delta-E= -0.003715546797
DIIS: error= 1.74D-03 at cycle 11.
Coeff:-0.160D-06 0.319D-03-0.190D-04-0.250D-03 0.113D-04-0.333D-02
Coeff: 0.145D-02 0.121D-02 0.140D+00-0.698D-01-0.107D+01
RMSDP=1.45D-04 MaxDP=3.70D-03
Cycle 12 Pass 1 IDiag 1:
RMSU= 6.36D-05 CP: 1.38D-03 1.57D-02 8.97D-02 1.30D-01 8.22D-02
CP: 6.43D-01 7.65D-01 9.67D-01 1.15D+00 1.52D+00
CP: 1.28D+00
E=-0.153834979814613D+04 Delta-E= -0.000306881573
DIIS: error= 4.43D-04 at cycle 12.
Coeff: 0.296D-07 0.853D-05-0.109D-04-0.107D-03 0.784D-04 0.546D-03
Coeff: 0.815D-03-0.138D-01-0.129D-01 0.708D-01 0.674D-01-0.111D+01
RMSDP=4.15D-05 MaxDP=1.21D-03
Cycle 13 Pass 1 IDiag 1:
RMSU= 2.55D-05 CP: 1.38D-03 1.57D-02 8.98D-02 1.30D-01 8.22D-02
CP: 6.43D-01 7.64D-01 9.67D-01 1.13D+00 1.53D+00
CP: 1.33D+00 1.32D+00
E=-0.153834982555433D+04 Delta-E= -0.000027408205
DIIS: error= 1.47D-04 at cycle 13.
Coeff: 0.453D-08-0.748D-05-0.958D-06-0.150D-04 0.207D-04 0.475D-04
Coeff: 0.404D-03-0.176D-03-0.517D-02-0.164D-01 0.117D+00-0.543D-01
Coeff:-0.104D+01
RMSDP=1.51D-05 MaxDP=3.60D-04
Cycle 14 Pass 1 IDiag 1:
RMSU= 7.21D-06 CP: 1.38D-03 1.57D-02 8.98D-02 1.30D-01 8.22D-02
CP: 6.43D-01 7.64D-01 9.68D-01 1.13D+00 1.52D+00
CP: 1.34D+00 1.47D+00 1.28D+00
E=-0.153834982919234D+04 Delta-E= -0.000003638010
DIIS: error= 6.27D-05 at cycle 14.
Coeff:-0.156D-07 0.187D-06 0.150D-05 0.120D-05-0.170D-05-0.256D-04
Coeff: 0.136D-03 0.114D-02 0.382D-03-0.569D-02-0.112D-01 0.114D+00
Coeff: 0.572D-01-0.116D+01
RMSDP=6.82D-06 MaxDP=1.91D-04
Cycle 15 Pass 1 IDiag 1:
RMSU= 2.89D-06 CP: 1.38D-03 1.57D-02 8.98D-02 1.30D-01 8.22D-02
CP: 6.43D-01 7.64D-01 9.68D-01 1.13D+00 1.52D+00
CP: 1.33D+00 1.51D+00 1.44D+00 1.29D+00
E=-0.153834982976227D+04 Delta-E= -0.000000569930
DIIS: error= 2.40D-05 at cycle 15.
Coeff:-0.136D-07 0.604D-06-0.869D-06 0.497D-05-0.502D-06-0.234D-04
Coeff: 0.290D-04 0.611D-05 0.684D-03 0.159D-02-0.139D-01 0.761D-02
Coeff: 0.116D+00 0.105D-01-0.112D+01
RMSDP=2.27D-06 MaxDP=5.15D-05
Cycle 16 Pass 1 IDiag 1:
RMSU= 7.93D-07 CP: 1.38D-03 1.57D-02 8.98D-02 1.30D-01 8.22D-02
CP: 6.43D-01 7.64D-01 9.68D-01 1.13D+00 1.52D+00
CP: 1.33D+00 1.52D+00 1.48D+00 1.46D+00 1.39D+00
E=-0.153834982982640D+04 Delta-E= -0.000000064131
DIIS: error= 5.75D-06 at cycle 16.
Coeff:-0.258D-08-0.559D-06 0.120D-06-0.569D-06 0.504D-06 0.159D-05
Coeff:-0.333D-05-0.171D-03-0.200D-04 0.884D-03-0.498D-03-0.122D-01
Coeff: 0.672D-02 0.139D+00-0.183D+00-0.950D+00
RMSDP=6.99D-07 MaxDP=1.99D-05
Cycle 17 Pass 1 IDiag 1:
RMSU= 3.09D-07 CP: 1.38D-03 1.57D-02 8.98D-02 1.30D-01 8.22D-02
CP: 6.43D-01 7.64D-01 9.68D-01 1.13D+00 1.52D+00
CP: 1.33D+00 1.52D+00 1.49D+00 1.48D+00 1.56D+00
CP: 1.24D+00
E=-0.153834982983370D+04 Delta-E= -0.000000007301
DIIS: error= 2.60D-06 at cycle 17.
Coeff: 0.192D-08-0.149D-06-0.428D-07-0.366D-06 0.208D-06-0.161D-06
Coeff:-0.206D-05 0.430D-05-0.294D-04-0.147D-03 0.129D-02-0.204D-02
Coeff:-0.897D-02 0.697D-02 0.125D+00-0.898D-01-0.103D+01
RMSDP=3.12D-07 MaxDP=6.73D-06
Cycle 18 Pass 1 IDiag 1:
RMSU= 1.43D-07 CP: 1.38D-03 1.57D-02 8.98D-02 1.30D-01 8.22D-02
CP: 6.43D-01 7.64D-01 9.68D-01 1.13D+00 1.52D+00
CP: 1.33D+00 1.52D+00 1.49D+00 1.49D+00 1.63D+00
CP: 1.44D+00 1.33D+00
E=-0.153834982983514D+04 Delta-E= -0.000000001432
DIIS: error= 1.01D-06 at cycle 18.
Coeff: 0.343D-09 0.334D-07-0.717D-07 0.226D-07 0.100D-06 0.171D-05
Coeff:-0.204D-05 0.221D-04-0.511D-04-0.794D-04 0.431D-03 0.163D-02
Coeff:-0.106D-02-0.209D-01 0.306D-01 0.130D+00 0.101D-01-0.115D+01
RMSDP=1.58D-07 MaxDP=4.01D-06
Cycle 19 Pass 1 IDiag 1:
RMSU= 5.09D-08 CP: 1.38D-03 1.57D-02 8.98D-02 1.30D-01 8.22D-02
CP: 6.43D-01 7.64D-01 9.68D-01 1.13D+00 1.52D+00
CP: 1.33D+00 1.52D+00 1.49D+00 1.50D+00 1.64D+00
CP: 1.52D+00 1.62D+00 1.54D+00
E=-0.153834982983549D+04 Delta-E= -0.000000000349
DIIS: error= 3.86D-07 at cycle 19.
Coeff:-0.486D-09 0.975D-07-0.271D-08-0.981D-07-0.181D-07 0.732D-06
Coeff: 0.910D-07 0.247D-05 0.119D-04 0.270D-05-0.131D-03 0.361D-03
Coeff: 0.126D-02-0.354D-02-0.196D-01 0.367D-01 0.133D+00-0.107D-01
Coeff:-0.114D+01
RMSDP=7.28D-08 MaxDP=1.21D-06
Cycle 20 Pass 1 IDiag 1:
Restarting incremental Fock formation.
E=-0.153834982983562D+04 Delta-E= -0.000000000136
DIIS: error= 2.54D-07 at cycle 1.
RMSDP=2.39D-08 MaxDP=6.10D-07
Cycle 21 Pass 1 IDiag 1:
RMSU= 2.39D-08 CP: 1.00D+00
E=-0.153834982983558D+04 Delta-E= 0.000000000042
DIIS: error= 1.51D-07 at cycle 2.
Coeff:-0.337D+00-0.663D+00
RMSDP=8.78D-09 MaxDP=3.23D-07
SCF Done: E(RHF) = -897.762414945 A.U. after 21 cycles
Convg = 0.8779D-08 -V/T = 2.0013
S**2 = 0.0000
KE= 8.965523143849D+02 PE=-3.402772737345D+03 EE= 9.678705931246D+02
Leave Link 502 at Thu May 20 10:15:36 2004, MaxMem= 18874368 cpu:
2242.0
(Enter C:\G98W\l801.exe)
Range of M.O.s used for correlation: 15 178
NBasis= 178 NAE= 44 NBE= 44 NFC= 14 NFV= 0
NROrb= 164 NOA= 30 NOB= 30 NVA= 134 NVB= 134
Leave Link 801 at Thu May 20 10:15:37 2004, MaxMem= 18874368 cpu:
0.0
(Enter C:\G98W\l906.exe)
Frozen-core derivative calculation, NFC= 14 NFV= 0.
FulOut=F Deriv=T AODrv=T
MMem= 0 MDisk= 30 MDiskD= 30
W3Min= 1394096 MinDsk= 3812475 NBas6D= 178
NBas2D= 16207 NTT= 15931 LW2= 2000000
MDV= 16691780 MDiskM= 1146 NBas2p= 15291
Disk-based method using ON**2 memory for 30 occupieds at a time.
Permanent disk used for amplitudes= 43192622 words.
Estimated scratch disk usage= 299688290 words.
IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
IMap= 41 42 43 44
Actual scratch disk usage= 289309026 words.
JobTyp=1 Pass 1: I= 15 to 44.
writwa