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polifu3u-nmr.out
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polifu3u-nmr.out
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===
=== NSC g16 WRAPPER, version: 1.0
===
=== This invokation of Gaussian is made via an NSC wrapper script
=== with the primary purpose of adjusting parallelization settings
=== and to discover input errors. The bare Gaussian binary is available
=== with the suffix '.orig'
===
=== NSC g16 WRAPPER: Running Gaussian in stdin mode
Entering Gaussian System, Link 0=/software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/g16.orig
Initial command:
/software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l1.exe "/scratch/local/Gau-142396.inp" -scrdir="/scratch/local/"
Entering Link 1 = /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l1.exe PID= 142397.
Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 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,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
******************************************
Gaussian 16: ES64L-G16RevC.01 3-Jul-2019
16-Dec-2020
******************************************
%Mem=39200MB
%NProcShared=16
Will use up to 16 processors via shared memory.
---------------------------------
#PBE1PBE/6-311G(d,p) nmr=spinspin
---------------------------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=101,11=2,25=1,30=1,74=-13/1,2,3,8;
4//1;
5/5=2,38=5/2;
8/6=1,10=90,11=11/1;
10/13=100,45=16,47=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/9=1/99;
Leave Link 1 at Wed Dec 16 23:39:48 2020, MaxMem= 5138022400 cpu: 0.4 elap: 0.0
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l101.exe)
-------------
Polifurano 3U
-------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H 0.41545 0.00011 5.50255
C -1.4022 0.00007 2.75558
C -0.09175 0. 2.37076
O 0.71598 0.00002 3.46055
C -0.088 0.00007 4.54972
C -1.39293 -0.00009 4.17973
H -2.25569 0.00009 2.09652
H -2.2455 -0.00018 4.84124
C 1.86456 -0.00004 0.70912
C 0.55293 -0.00002 1.09252
O -0.25322 -0.00001 0.
C 0.55293 -0.00002 -1.09252
C 1.86456 -0.00004 -0.70912
H 2.71517 -0.00004 1.37214
H 2.71517 -0.00004 -1.37214
C -1.39293 -0.00009 -4.17973
C -0.088 0.00007 -4.54972
O 0.71598 0.00002 -3.46055
C -0.09175 0. -2.37076
C -1.4022 0.00007 -2.75558
H -2.2455 -0.00018 -4.84124
H -2.25569 0.00009 -2.09652
H 0.41545 0.00011 -5.50255
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1
NAtoms= 23 NQM= 23 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 1 12 12 16 12 12 1 1 12 12
AtmWgt= 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 1 0 0 0 0 0 1 1 0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 1.0000000 6.0000000 6.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 16 12 12 1 1 12 12 16 12 12
AtmWgt= 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000
NucSpn= 0 0 0 1 1 0 0 0 0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 8.0000000 6.0000000 6.0000000
Atom 21 22 23
IAtWgt= 1 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Dec 16 23:39:48 2020, MaxMem= 5138022400 cpu: 1.5 elap: 0.1
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.415449 0.000110 5.502552
2 6 0 -1.402200 0.000065 2.755583
3 6 0 -0.091751 -0.000001 2.370763
4 8 0 0.715975 0.000019 3.460549
5 6 0 -0.088002 0.000072 4.549718
6 6 0 -1.392926 -0.000094 4.179733
7 1 0 -2.255690 0.000094 2.096524
8 1 0 -2.245504 -0.000184 4.841236
9 6 0 1.864563 -0.000035 0.709123
10 6 0 0.552925 -0.000019 1.092522
11 8 0 -0.253219 -0.000014 0.000000
12 6 0 0.552925 -0.000019 -1.092522
13 6 0 1.864563 -0.000035 -0.709123
14 1 0 2.715170 -0.000042 1.372138
15 1 0 2.715170 -0.000042 -1.372138
16 6 0 -1.392926 -0.000094 -4.179733
17 6 0 -0.088002 0.000072 -4.549718
18 8 0 0.715975 0.000019 -3.460549
19 6 0 -0.091751 -0.000001 -2.370763
20 6 0 -1.402200 0.000065 -2.755583
21 1 0 -2.245504 -0.000184 -4.841236
22 1 0 -2.255690 0.000094 -2.096524
23 1 0 0.415449 0.000110 -5.502552
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 3.293886 0.000000
3 C 3.172594 1.365783 0.000000
4 O 2.063999 2.232407 1.356486 0.000000
5 C 1.077662 2.223969 2.178958 1.353761 0.000000
6 C 2.240551 1.424180 2.228324 2.228158 1.356361
7 H 4.328511 1.078334 2.181247 3.269764 3.273688
8 H 2.741899 2.249691 3.277482 3.267515 2.177108
9 C 5.007683 3.854833 2.566751 2.981543 4.308443
10 C 4.412172 2.566766 1.431610 2.373634 3.516105
11 O 5.543031 2.985531 2.376255 3.593708 4.552717
12 C 6.596507 4.316298 3.522776 4.555990 5.678526
13 C 6.378467 4.761925 3.648680 4.324976 5.609627
14 H 4.727477 4.343576 2.979271 2.891062 4.237309
15 H 7.249143 5.830164 4.678473 5.229880 6.551805
16 C 9.849714 6.935322 6.678477 7.925993 8.826446
17 C 10.064869 7.422570 6.920482 8.050513 9.099436
18 O 8.968138 6.567112 5.886987 6.921098 8.050513
19 C 7.889635 5.291191 4.741526 5.886987 6.920482
20 C 8.455805 5.511166 5.291191 6.567112 7.422570
21 H 10.680572 7.643482 7.526724 8.814193 9.635602
22 H 8.054871 4.926600 4.963797 6.301734 6.990809
23 H 11.005104 8.455805 7.889635 8.968138 10.064869
6 7 8 9 10
6 C 0.000000
7 H 2.254800 0.000000
8 H 1.079109 2.744731 0.000000
9 C 4.759871 4.347570 5.828122 0.000000
10 C 3.649275 2.982673 4.678040 1.366524 0.000000
11 O 4.332332 2.899190 5.235147 2.233351 1.357745
12 C 5.619876 4.249510 6.560540 2.228524 2.185044
13 C 5.874704 4.984791 6.906456 1.418246 2.228524
14 H 4.975846 5.023364 6.053340 1.078481 2.180250
15 H 6.906499 6.061441 7.950742 2.248373 3.278697
16 C 8.359466 6.335279 9.061168 5.874704 5.619876
17 C 8.826446 6.990809 9.635602 5.609627 5.678526
18 O 7.925993 6.301734 8.814193 4.324976 4.555990
19 C 6.678477 4.963797 7.526724 3.648680 3.522776
20 C 6.935322 4.926600 7.643482 4.761925 4.316298
21 H 9.061168 6.937767 9.682472 6.906456 6.560540
22 H 6.335279 4.193048 6.937767 4.984791 4.249510
23 H 9.849714 8.054871 10.680572 6.378467 6.596507
11 12 13 14 15
11 O 0.000000
12 C 1.357745 0.000000
13 C 2.233351 1.366524 0.000000
14 H 3.270183 3.278697 2.248373 0.000000
15 H 3.270183 2.180250 1.078481 2.744276 0.000000
16 C 4.332332 3.649275 4.759871 6.906499 4.975846
17 C 4.552717 3.516105 4.308443 6.551805 4.237309
18 O 3.593708 2.373634 2.981543 5.229880 2.891062
19 C 2.376255 1.431610 2.566751 4.678473 2.979271
20 C 2.985531 2.566766 3.854833 5.830164 4.343576
21 H 5.235147 4.678040 5.828122 7.950742 6.053340
22 H 2.899190 2.982673 4.347570 6.061441 5.023364
23 H 5.543031 4.412172 5.007683 7.249143 4.727477
16 17 18 19 20
16 C 0.000000
17 C 1.356361 0.000000
18 O 2.228158 1.353761 0.000000
19 C 2.228324 2.178958 1.356486 0.000000
20 C 1.424180 2.223969 2.232407 1.365783 0.000000
21 H 1.079109 2.177108 3.267515 3.277482 2.249691
22 H 2.254800 3.273688 3.269764 2.181247 1.078334
23 H 2.240551 1.077662 2.063999 3.172594 3.293886
21 22 23
21 H 0.000000
22 H 2.744731 0.000000
23 H 2.741899 4.328511 0.000000
Stoichiometry C12H8O3
Framework group CS[SG(O),X(C12H8O2)]
Deg. of freedom 32
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -0.415449 -0.000110 5.502552
2 6 0 1.402200 -0.000065 2.755583
3 6 0 0.091751 0.000001 2.370763
4 8 0 -0.715975 -0.000019 3.460549
5 6 0 0.088002 -0.000072 4.549718
6 6 0 1.392926 0.000094 4.179733
7 1 0 2.255690 -0.000094 2.096524
8 1 0 2.245504 0.000184 4.841236
9 6 0 -1.864563 0.000035 0.709123
10 6 0 -0.552925 0.000019 1.092522
11 8 0 0.253219 0.000014 0.000000
12 6 0 -0.552925 0.000019 -1.092522
13 6 0 -1.864563 0.000035 -0.709123
14 1 0 -2.715170 0.000042 1.372138
15 1 0 -2.715170 0.000042 -1.372138
16 6 0 1.392926 0.000094 -4.179733
17 6 0 0.088002 -0.000072 -4.549718
18 8 0 -0.715975 -0.000019 -3.460549
19 6 0 0.091751 0.000001 -2.370763
20 6 0 1.402200 -0.000065 -2.755583
21 1 0 2.245504 0.000184 -4.841236
22 1 0 2.255690 -0.000094 -2.096524
23 1 0 -0.415449 -0.000110 -5.502552
---------------------------------------------------------------------
Rotational constants (GHZ): 2.1240501 0.2842489 0.2506993
Leave Link 202 at Wed Dec 16 23:39:48 2020, MaxMem= 5138022400 cpu: 0.2 elap: 0.0
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l301.exe)
Standard basis: 6-311G(d,p) (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 171 symmetry adapted cartesian basis functions of A' symmetry.
There are 162 symmetry adapted cartesian basis functions of A" symmetry.
There are 163 symmetry adapted basis functions of A' symmetry.
There are 155 symmetry adapted basis functions of A" symmetry.
318 basis functions, 544 primitive gaussians, 333 cartesian basis functions
52 alpha electrons 52 beta electrons
nuclear repulsion energy 890.4445621908 Hartrees.
IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000
ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Dec 16 23:39:48 2020, MaxMem= 5138022400 cpu: 0.9 elap: 0.1
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 318 RedAO= T EigKep= 1.31D-04 NBF= 163 155
NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 163 155
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 330 330 330 330 330 MxSgAt= 23 MxSgA2= 23.
Leave Link 302 at Wed Dec 16 23:39:49 2020, MaxMem= 5138022400 cpu: 3.2 elap: 0.2
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Dec 16 23:39:49 2020, MaxMem= 5138022400 cpu: 0.6 elap: 0.1
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l308.exe)
Leave Link 308 at Wed Dec 16 23:39:50 2020, MaxMem= 5138022400 cpu: 0.6 elap: 0.1
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l401.exe)
ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -687.249330606898
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A") (A') (A') (A") (A') (A') (A") (A") (A') (A")
(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
(A') (A") (A') (A") (A') (A") (A") (A') (A') (A")
(A') (A") (A') (A') (A') (A") (A") (A") (A') (A")
(A") (A') (A') (A') (A") (A') (A') (A") (A') (A")
(A') (A")
Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A") (A") (A') (A") (A") (A')
(A") (A') (A') (A') (A') (A") (A") (A") (A') (A')
(A") (A") (A') (A") (A') (A') (A") (A") (A') (A")
(A') (A") (A') (A') (A") (A') (A") (A') (A") (A")
(A') (A") (A') (A') (A') (A') (A") (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A") (A') (A") (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A") (A") (A') (A") (A') (A') (A") (A') (A')
(A") (A') (A") (A") (A') (A") (A") (A") (A') (A')
(A') (A") (A') (A') (A") (A") (A') (A") (A") (A')
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A") (A') (A') (A") (A") (A")
(A') (A') (A") (A') (A') (A") (A") (A') (A") (A')
(A') (A") (A') (A") (A') (A") (A') (A") (A") (A')
(A') (A") (A") (A') (A') (A") (A") (A") (A') (A')
(A") (A') (A") (A') (A") (A') (A') (A") (A") (A')
(A") (A") (A') (A") (A') (A') (A") (A") (A') (A")
(A') (A') (A") (A') (A") (A") (A') (A') (A") (A')
(A') (A") (A") (A') (A") (A') (A") (A") (A') (A')
(A") (A") (A') (A") (A') (A') (A") (A') (A") (A')
(A') (A") (A') (A") (A") (A") (A') (A') (A") (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A") (A') (A') (A") (A") (A') (A") (A")
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A") (A') (A") (A') (A') (A")
(A") (A') (A") (A') (A") (A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Wed Dec 16 23:39:51 2020, MaxMem= 5138022400 cpu: 6.9 elap: 0.5
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 5138022400 LenX= 5137790747 LenY= 5137679417
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
E= -686.806809645484
DIIS: error= 3.63D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -686.806809645484 IErMin= 1 ErrMin= 3.63D-02
ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-01 BMatP= 3.24D-01
IDIUse=3 WtCom= 6.37D-01 WtEn= 3.63D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.127 Goal= None Shift= 0.000
GapD= 0.127 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.58D-03 MaxDP=9.59D-02 OVMax= 2.25D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 1.28D-03 CP: 9.84D-01
E= -686.927153081681 Delta-E= -0.120343436197 Rises=F Damp=T
DIIS: error= 7.97D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -686.927153081681 IErMin= 2 ErrMin= 7.97D-03
ErrMax= 7.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-02 BMatP= 3.24D-01
IDIUse=3 WtCom= 9.20D-01 WtEn= 7.97D-02
Coeff-Com: 0.355D-01 0.964D+00
Coeff-En: 0.128D+00 0.872D+00
Coeff: 0.429D-01 0.957D+00
Gap= 0.148 Goal= None Shift= 0.000
RMSDP=1.10D-03 MaxDP=2.65D-02 DE=-1.20D-01 OVMax= 1.75D-01
Cycle 3 Pass 0 IDiag 1:
RMSU= 1.07D-03 CP: 9.87D-01 8.05D-01
E= -687.056191250937 Delta-E= -0.129038169256 Rises=F Damp=F
DIIS: error= 1.41D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -687.056191250937 IErMin= 2 ErrMin= 7.97D-03
ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-02 BMatP= 3.66D-02
IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01
Coeff-Com: -0.742D-01 0.540D+00 0.535D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.637D-01 0.463D+00 0.600D+00
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=7.84D-04 MaxDP=1.65D-02 DE=-1.29D-01 OVMax= 6.93D-02
Cycle 4 Pass 0 IDiag 1:
RMSU= 3.36D-04 CP: 9.86D-01 9.60D-01 3.63D-01
E= -687.083618761852 Delta-E= -0.027427510915 Rises=F Damp=F
DIIS: error= 6.64D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -687.083618761852 IErMin= 4 ErrMin= 6.64D-03
ErrMax= 6.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-03 BMatP= 3.66D-02
IDIUse=3 WtCom= 9.34D-01 WtEn= 6.64D-02
Coeff-Com: -0.259D-01 0.116D+00 0.354D+00 0.556D+00
Coeff-En: 0.000D+00 0.000D+00 0.211D+00 0.789D+00
Coeff: -0.241D-01 0.109D+00 0.344D+00 0.571D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=2.65D-04 MaxDP=7.01D-03 DE=-2.74D-02 OVMax= 2.61D-02
Cycle 5 Pass 0 IDiag 1:
RMSU= 8.53D-05 CP: 9.85D-01 9.25D-01 5.58D-01 6.09D-01
E= -687.091061021614 Delta-E= -0.007442259762 Rises=F Damp=F
DIIS: error= 9.86D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -687.091061021614 IErMin= 5 ErrMin= 9.86D-04
ErrMax= 9.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 8.45D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.86D-03
Coeff-Com: -0.748D-02 0.259D-01 0.139D+00 0.285D+00 0.558D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.740D-02 0.257D-01 0.137D+00 0.282D+00 0.562D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=4.18D-05 MaxDP=1.39D-03 DE=-7.44D-03 OVMax= 3.91D-03
Cycle 6 Pass 0 IDiag 1:
RMSU= 3.66D-05 CP: 9.85D-01 9.26D-01 5.54D-01 6.25D-01 7.77D-01
E= -687.091216749615 Delta-E= -0.000155728001 Rises=F Damp=F
DIIS: error= 4.18D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -687.091216749615 IErMin= 6 ErrMin= 4.18D-04
ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 2.44D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03
Coeff-Com: -0.165D-02 0.221D-02 0.409D-01 0.103D+00 0.333D+00 0.522D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.121D+00 0.879D+00
Coeff: -0.164D-02 0.220D-02 0.407D-01 0.103D+00 0.332D+00 0.523D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=1.84D-05 MaxDP=4.69D-04 DE=-1.56D-04 OVMax= 1.95D-03
Cycle 7 Pass 0 IDiag 1:
RMSU= 7.22D-06 CP: 9.85D-01 9.26D-01 5.55D-01 6.39D-01 8.02D-01
CP: 5.62D-01
E= -687.091246943545 Delta-E= -0.000030193931 Rises=F Damp=F
DIIS: error= 1.17D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -687.091246943545 IErMin= 7 ErrMin= 1.17D-04
ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 3.81D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
Coeff-Com: -0.588D-03-0.657D-04 0.179D-01 0.485D-01 0.171D+00 0.309D+00
Coeff-Com: 0.454D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.588D-03-0.656D-04 0.179D-01 0.485D-01 0.171D+00 0.309D+00
Coeff: 0.454D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=4.73D-06 MaxDP=1.68D-04 DE=-3.02D-05 OVMax= 5.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -687.091280065596 Delta-E= -0.000033122051 Rises=F Damp=F
DIIS: error= 5.85D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -687.091280065596 IErMin= 1 ErrMin= 5.85D-05
ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=4.73D-06 MaxDP=1.68D-04 DE=-3.31D-05 OVMax= 2.95D-04
Cycle 9 Pass 1 IDiag 1:
RMSU= 2.90D-05 CP: 1.00D+00
E= -687.091279804225 Delta-E= 0.000000261371 Rises=F Damp=F
DIIS: error= 5.25D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -687.091280065596 IErMin= 2 ErrMin= 5.25D-05
ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.591D+00 0.409D+00
Coeff: 0.591D+00 0.409D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=2.35D-06 MaxDP=6.85D-05 DE= 2.61D-07 OVMax= 2.42D-04
Cycle 10 Pass 1 IDiag 1:
RMSU= 2.35D-06 CP: 1.00D+00 9.97D-01
E= -687.091280293106 Delta-E= -0.000000488881 Rises=F Damp=F
DIIS: error= 1.19D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -687.091280293106 IErMin= 3 ErrMin= 1.19D-05
ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 3.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.698D-01 0.201D+00 0.729D+00
Coeff: 0.698D-01 0.201D+00 0.729D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=6.48D-07 MaxDP=1.32D-05 DE=-4.89D-07 OVMax= 6.35D-05
Cycle 11 Pass 1 IDiag 1:
RMSU= 3.67D-07 CP: 1.00D+00 1.01D+00 8.09D-01
E= -687.091280317430 Delta-E= -0.000000024324 Rises=F Damp=F
DIIS: error= 6.02D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -687.091280317430 IErMin= 4 ErrMin= 6.02D-06
ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 3.41D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.106D-03 0.979D-01 0.458D+00 0.444D+00
Coeff: 0.106D-03 0.979D-01 0.458D+00 0.444D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=1.90D-07 MaxDP=6.46D-06 DE=-2.43D-08 OVMax= 1.66D-05
Cycle 12 Pass 1 IDiag 1:
RMSU= 7.44D-08 CP: 1.00D+00 1.01D+00 8.30D-01 5.56D-01
E= -687.091280323178 Delta-E= -0.000000005748 Rises=F Damp=F
DIIS: error= 3.05D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -687.091280323178 IErMin= 5 ErrMin= 3.05D-07
ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 7.62D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.197D-02 0.306D-01 0.148D+00 0.162D+00 0.661D+00
Coeff: -0.197D-02 0.306D-01 0.148D+00 0.162D+00 0.661D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=1.89D-08 MaxDP=3.82D-07 DE=-5.75D-09 OVMax= 1.83D-06
Cycle 13 Pass 1 IDiag 1:
RMSU= 1.79D-08 CP: 1.00D+00 1.01D+00 8.30D-01 5.59D-01 9.39D-01
E= -687.091280323208 Delta-E= -0.000000000030 Rises=F Damp=F
DIIS: error= 1.41D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -687.091280323208 IErMin= 6 ErrMin= 1.41D-07
ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 4.00D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.773D-03 0.944D-02 0.453D-01 0.494D-01 0.282D+00 0.614D+00
Coeff: -0.773D-03 0.944D-02 0.453D-01 0.494D-01 0.282D+00 0.614D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=7.94D-09 MaxDP=1.91D-07 DE=-3.00D-11 OVMax= 9.80D-07
SCF Done: E(RPBE1PBE) = -687.091280323 A.U. after 13 cycles
NFock= 13 Conv=0.79D-08 -V/T= 2.0033
KE= 6.848454220814D+02 PE=-3.385575871380D+03 EE= 1.123194606785D+03
Leave Link 502 at Wed Dec 16 23:39:58 2020, MaxMem= 5138022400 cpu: 108.3 elap: 6.8
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 318
NBasis= 318 NAE= 52 NBE= 52 NFC= 0 NFV= 0
NROrb= 318 NOA= 52 NOB= 52 NVA= 266 NVB= 266
**** Warning!!: The largest alpha MO coefficient is 0.15030645D+02
Leave Link 801 at Wed Dec 16 23:39:59 2020, MaxMem= 5138022400 cpu: 0.3 elap: 0.0
(Enter /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=11111111111111111111111
Direct CPHF calculation.
Differentiating once with respect to magnetic field using GIAOs.
Differentiating once with respect to nuclear magnetic moments.
Differentiating once with respect to Fermi-contact and electric field gradient.
Electric field/nuclear overlap derivatives assumed to be zero.
Using symmetry in CPHF.
Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
MDV= 5138022400 using IRadAn= 5.
Solving linear equations simultaneously, MaxMat= 384.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 23
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 39.
39 vectors produced by pass 0 Test12= 3.55D-18 2.56D-11 XBig12= 5.90D+01 2.30D+00.
AX will form 39 AO Fock derivatives at one time.
IMat= 4 ErrA= 5.94D-02 6.17D-02
39 vectors produced by pass 1 Test12= 3.55D-18 2.56D-11 XBig12= 2.55D-01 1.87D-01.
IMat= 1 ErrA= 1.00D-01 4.70D-03
39 vectors produced by pass 2 Test12= 3.55D-18 2.56D-11 XBig12= 7.99D-04 8.21D-03.
IMat= 1 ErrA= 3.99D-03 3.55D-04
39 vectors produced by pass 3 Test12= 3.55D-18 2.56D-11 XBig12= 2.17D-06 4.05D-04.
IMat= 1 ErrA= 9.24D-05 4.06D-05
39 vectors produced by pass 4 Test12= 3.55D-18 2.56D-11 XBig12= 7.05D-09 1.94D-05.
IMat= 1 ErrA= 4.77D-06 2.18D-06
39 vectors produced by pass 5 Test12= 3.55D-18 2.56D-11 XBig12= 1.57D-11 6.06D-07.
IMat= 1 ErrA= 2.91D-07 9.71D-08
37 vectors produced by pass 6 Test12= 3.55D-18 2.56D-11 XBig12= 2.64D-14 2.01D-08.
IMat= 1 ErrA= 9.49D-09 6.63D-09
20 vectors produced by pass 7 Test12= 3.55D-18 2.56D-11 XBig12= 4.33D-17 6.91D-10.
IMat= 1 ErrA= 4.65D-10 3.51D-10
1 vectors produced by pass 8 Test12= 3.55D-18 2.56D-11 XBig12= 7.53D-20 2.92D-11.
IMat= 1 ErrA= 1.53D-10 1.08D-10
InvSVY: IOpt=1 It= 1 EMax= 7.11D-15
Solved reduced A of dimension 292 with 39 vectors.
Calculating GIAO nuclear magnetic shielding tensors.
SCF GIAO Magnetic shielding tensor (ppm):
1 H Isotropic = 24.4326 Anisotropy = 2.8253
XX= 25.7357 YX= -0.0000 ZX= -0.3771
XY= -0.0003 YY= 21.3004 ZY= -0.0001
XZ= 0.7323 YZ= 0.0000 ZZ= 26.2618
Eigenvalues: 21.3004 25.6813 26.3161
2 C Isotropic = 80.4810 Anisotropy = 125.5903
XX= 43.3267 YX= 0.0061 ZX= 30.1638
XY= 0.0042 YY= 164.2078 ZY= 0.0001
XZ= 27.7354 YZ= -0.0125 ZZ= 33.9083
Eigenvalues: 9.2874 67.9477 164.2078
3 C Isotropic = 38.7385 Anisotropy = 95.0640
XX= 38.7434 YX= 0.0025 ZX= 20.8752
XY= -0.0108 YY= 102.1145 ZY= -0.0060
XZ= 5.0841 YZ= 0.0065 ZZ= -24.6424
Eigenvalues: -27.1973 41.2983 102.1145
4 O Isotropic = 51.9285 Anisotropy = 283.6428
XX= -10.2323 YX= -0.0039 ZX= -8.0483
XY= -0.0063 YY= 241.0237 ZY= -0.0355
XZ= 11.5566 YZ= 0.0059 ZZ= -75.0058
Eigenvalues: -75.0533 -10.1848 241.0237
5 C Isotropic = 44.4852 Anisotropy = 96.6230
XX= 56.9089 YX= -0.0034 ZX= -14.1803
XY= -0.0012 YY= 108.9005 ZY= -0.0005
XZ= 9.1928 YZ= 0.0125 ZZ= -32.3538
Eigenvalues: -32.4234 56.9785 108.9005
6 C Isotropic = 73.3293 Anisotropy = 132.7674
XX= 41.7744 YX= -0.0146 ZX= -38.1821
XY= -0.0074 YY= 161.8409 ZY= -0.0035
XZ= -39.1147 YZ= -0.0169 ZZ= 16.3726
Eigenvalues: -11.6083 69.7553 161.8410
7 H Isotropic = 25.0164 Anisotropy = 4.8127
XX= 26.6969 YX= 0.0001 ZX= 1.3448
XY= 0.0002 YY= 21.1223 ZY= 0.0000
XZ= 1.1212 YZ= -0.0001 ZZ= 27.2299
Eigenvalues: 21.1223 25.7020 28.2249
8 H Isotropic = 25.2805 Anisotropy = 1.7368
XX= 26.4139 YX= 0.0000 ZX= -0.0725
XY= -0.0002 YY= 23.1543 ZY= 0.0003
XZ= 0.1995 YZ= 0.0000 ZZ= 26.2734
Eigenvalues: 23.1543 26.2489 26.4384
9 C Isotropic = 78.2996 Anisotropy = 124.3933
XX= 39.9718 YX= 0.0020 ZX= 29.3554
XY= 0.0014 YY= 161.2285 ZY= -0.0008
XZ= 26.7978 YZ= 0.0003 ZZ= 33.6987
Eigenvalues: 8.5839 65.0865 161.2285
10 C Isotropic = 39.6461 Anisotropy = 87.6178
XX= 44.4838 YX= 0.0007 ZX= 24.7100
XY= -0.0010 YY= 98.0579 ZY= -0.0017
XZ= 5.7835 YZ= 0.0014 ZZ= -23.6036
Eigenvalues: -26.8618 47.7421 98.0579
11 O Isotropic = 71.2067 Anisotropy = 233.0573
XX= 25.8275 YX= 0.0025 ZX= -0.0000
XY= 0.0034 YY= 226.5782 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= -38.7857
Eigenvalues: -38.7857 25.8275 226.5782
12 C Isotropic = 39.6461 Anisotropy = 87.6178
XX= 44.4838 YX= 0.0007 ZX= -24.7100
XY= -0.0010 YY= 98.0579 ZY= 0.0017
XZ= -5.7835 YZ= -0.0014 ZZ= -23.6036
Eigenvalues: -26.8618 47.7421 98.0579
13 C Isotropic = 78.2996 Anisotropy = 124.3933
XX= 39.9718 YX= 0.0020 ZX= -29.3554
XY= 0.0014 YY= 161.2285 ZY= 0.0008
XZ= -26.7978 YZ= -0.0003 ZZ= 33.6987
Eigenvalues: 8.5839 65.0865 161.2285
14 H Isotropic = 25.0477 Anisotropy = 4.0214
XX= 26.8752 YX= 0.0000 ZX= 0.9885
XY= -0.0001 YY= 21.2989 ZY= -0.0001
XZ= 0.6220 YZ= -0.0000 ZZ= 26.9688
Eigenvalues: 21.2989 26.1154 27.7286
15 H Isotropic = 25.0477 Anisotropy = 4.0214
XX= 26.8752 YX= 0.0000 ZX= -0.9885
XY= -0.0001 YY= 21.2989 ZY= 0.0001
XZ= -0.6220 YZ= 0.0000 ZZ= 26.9688
Eigenvalues: 21.2989 26.1154 27.7286
16 C Isotropic = 73.3293 Anisotropy = 132.7674
XX= 41.7744 YX= -0.0146 ZX= 38.1821
XY= -0.0074 YY= 161.8409 ZY= 0.0035
XZ= 39.1147 YZ= 0.0169 ZZ= 16.3726
Eigenvalues: -11.6083 69.7553 161.8410
17 C Isotropic = 44.4852 Anisotropy = 96.6230
XX= 56.9089 YX= -0.0034 ZX= 14.1803
XY= -0.0012 YY= 108.9005 ZY= 0.0005
XZ= -9.1928 YZ= -0.0125 ZZ= -32.3538
Eigenvalues: -32.4234 56.9785 108.9005
18 O Isotropic = 51.9285 Anisotropy = 283.6428
XX= -10.2323 YX= -0.0039 ZX= 8.0483
XY= -0.0063 YY= 241.0237 ZY= 0.0355
XZ= -11.5566 YZ= -0.0059 ZZ= -75.0058
Eigenvalues: -75.0533 -10.1848 241.0237
19 C Isotropic = 38.7385 Anisotropy = 95.0640
XX= 38.7434 YX= 0.0025 ZX= -20.8752
XY= -0.0108 YY= 102.1145 ZY= 0.0060
XZ= -5.0841 YZ= -0.0065 ZZ= -24.6424
Eigenvalues: -27.1973 41.2983 102.1145
20 C Isotropic = 80.4810 Anisotropy = 125.5903
XX= 43.3267 YX= 0.0061 ZX= -30.1638
XY= 0.0042 YY= 164.2078 ZY= -0.0001
XZ= -27.7354 YZ= 0.0125 ZZ= 33.9083
Eigenvalues: 9.2874 67.9477 164.2078
21 H Isotropic = 25.2805 Anisotropy = 1.7368
XX= 26.4139 YX= 0.0000 ZX= 0.0725
XY= -0.0002 YY= 23.1543 ZY= -0.0003
XZ= -0.1995 YZ= -0.0000 ZZ= 26.2734
Eigenvalues: 23.1543 26.2489 26.4384
22 H Isotropic = 25.0164 Anisotropy = 4.8127
XX= 26.6969 YX= 0.0001 ZX= -1.3448
XY= 0.0002 YY= 21.1223 ZY= -0.0000
XZ= -1.1212 YZ= 0.0001 ZZ= 27.2299
Eigenvalues: 21.1223 25.7020 28.2249
23 H Isotropic = 24.4326 Anisotropy = 2.8253
XX= 25.7357 YX= -0.0000 ZX= 0.3771
XY= -0.0003 YY= 21.3004 ZY= 0.0001
XZ= -0.7323 YZ= -0.0000 ZZ= 26.2618
Eigenvalues: 21.3004 25.6813 26.3161
Max diff in PS couplings: IJMax= 18 11 Diff= 3.58D-09 IJMaxR= 16 11 DiffR= 1.40D-07
There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 84.
72 vectors produced by pass 0 Test12= 1.65D-18 1.19D-11 XBig12= 4.72D+01 4.51D+00.
IMat= 1 ErrA= 2.33D-01 2.33D-01
IMat= 1 ErrB= 2.33D-01 2.33D-01
72 vectors produced by pass 1 Test12= 1.65D-18 1.19D-11 XBig12= 3.81D-01 3.14D-01.
IMat= 1 ErrA= 6.23D-02 6.23D-02
IMat= 1 ErrB= 6.23D-02 6.23D-02
72 vectors produced by pass 2 Test12= 1.65D-18 1.19D-11 XBig12= 3.98D-03 1.32D-02.
IMat= 1 ErrA= 3.28D-03 3.28D-03
IMat= 1 ErrB= 3.28D-03 3.28D-03
72 vectors produced by pass 3 Test12= 1.65D-18 1.19D-11 XBig12= 1.33D-05 8.61D-04.
IMat= 1 ErrA= 8.76D-05 8.89D-05
IMat= 1 ErrB= 8.76D-05 8.89D-05
72 vectors produced by pass 4 Test12= 1.65D-18 1.19D-11 XBig12= 5.06D-08 5.00D-05.
IMat= 1 ErrA= 3.45D-06 3.41D-06
IMat= 1 ErrB= 3.45D-06 3.41D-06
72 vectors produced by pass 5 Test12= 1.65D-18 1.19D-11 XBig12= 1.73D-10 3.06D-06.
IMat= 1 ErrA= 9.32D-08 9.63D-08
IMat= 1 ErrB= 9.32D-08 9.63D-08
72 vectors produced by pass 6 Test12= 1.65D-18 1.19D-11 XBig12= 8.73D-13 1.31D-07.
IMat= 1 ErrA= 2.86D-09 3.02D-09
IMat= 1 ErrB= 2.86D-09 3.02D-09
65 vectors produced by pass 7 Test12= 1.65D-18 1.19D-11 XBig12= 1.95D-15 7.34D-09.
IMat= 1 ErrA= 1.10D-09 1.29D-09
IMat= 1 ErrB= 1.10D-09 1.29D-09
30 vectors produced by pass 8 Test12= 1.65D-18 1.19D-11 XBig12= 4.64D-18 3.12D-10.
IMat= 1 ErrA= 4.44D-10 5.00D-10
IMat= 1 ErrB= 4.44D-10 5.00D-10
3 vectors produced by pass 9 Test12= 1.65D-18 1.19D-11 XBig12= 1.57D-20 1.56D-11.
IMat= 1 ErrA= 3.34D-10 4.85D-10
IMat= 1 ErrB= 3.34D-10 4.85D-10
InvSVY: IOpt=1 It= 1 EMax= 1.33D-15
Solved reduced A of dimension 602 with 72 vectors.
Max diff in FC couplings: IJMax= 11 10 Diff= 1.19D-05 IJMaxR= 18 13 DiffR= 5.11D-05
Max diff in SD couplings: IJMax= 18 11 Diff= 5.57D-08 IJMaxR= 23 10 DiffR= 4.67D-05
There are a total of 525982 grid points.
ElSum from density= 208.0000477752
Fermi Contact (FC) contribution to K (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.756669D+00 0.000000D+00
3 0.867254D+00 0.421874D+02 0.000000D+00
4 0.445073D+01 0.431478D+00 -0.160024D+02 0.000000D+00
5 0.234370D+02 0.222879D+00 0.223834D+01 -0.188745D+02 0.000000D+00
6 0.157259D+01 0.303902D+02 0.952830D+00 -0.662659D+00 0.410040D+02
7 0.177503D-01 0.203874D+02 0.117305D+01 0.598302D+00 0.929036D+00
8 0.703340D-01 0.517056D+00 0.872418D+00 0.679486D+00 0.134661D+01
9 -0.697030D-01 0.979679D+00 0.178184D+01 0.159523D+00 0.185900D+00
10 0.209861D+00 0.191112D+01 0.517512D+02 0.143832D+02 0.176968D+01
11 0.140009D+00 0.757550D-01 0.144865D+02 0.284551D+01 0.339184D+00
12 -0.369606D-01 0.206380D+00 0.182777D+01 0.441775D+00 0.248837D+00
13 0.524527D-01 -0.128602D+00 0.164758D+01 -0.109888D+00 -0.213267D+00
14 0.130408D-01 -0.969779D-01 0.203479D+00 0.416677D-01 -0.481361D-01
15 -0.422070D-02 0.774907D-01 -0.204273D-01 -0.374407D-02 0.152775D-01
16 0.164752D-01 -0.974992D-01 0.190598D+00 -0.155837D-01 -0.622510D-01
17 -0.126963D-01 0.753869D-01 -0.135323D+00 0.220485D-01 0.490179D-01
18 -0.165265D-02 0.110646D-01 0.293191D+00 0.639771D-01 0.220485D-01
19 0.432866D-01 -0.254186D+00 0.748520D+00 0.293191D+00 -0.135323D+00
20 -0.202726D-01 0.119977D+00 -0.254186D+00 0.110646D-01 0.753869D-01
21 -0.103803D-02 0.606768D-02 -0.121036D-01 0.822269D-03 0.390064D-02
22 0.434541D-02 -0.256726D-01 0.510926D-01 -0.425786D-02 -0.164038D-01
23 0.344795D-02 -0.202726D-01 0.432866D-01 -0.165265D-02 -0.126963D-01
6 7 8 9 10
6 0.000000D+00
7 0.491618D+00 0.000000D+00
8 0.201728D+02 0.995427D-01 0.000000D+00
9 -0.123458D+00 -0.101800D+00 0.724242D-01 0.000000D+00
10 0.168164D+01 0.208118D+00 -0.174638D-01 0.415466D+02 0.000000D+00
11 -0.120452D+00 0.478701D-01 -0.345742D-02 0.130888D+00 -0.155374D+02
12 -0.231278D+00 -0.568760D-01 0.126903D-01 0.506188D+00 0.293212D+01
13 0.354874D+00 0.725949D-01 -0.495024D-02 0.313998D+02 0.506188D+00
14 0.678023D-01 0.169512D-01 -0.300630D-02 0.203785D+02 0.115503D+01
15 -0.895609D-02 -0.448667D-02 0.229106D-02 0.506910D+00 0.935235D+00
16 0.792675D-01 0.208608D-01 -0.496968D-02 0.354874D+00 -0.231278D+00
17 -0.622510D-01 -0.164038D-01 0.390064D-02 -0.213267D+00 0.248837D+00
18 -0.155837D-01 -0.425786D-02 0.822269D-03 -0.109888D+00 0.441775D+00
19 0.190598D+00 0.510926D-01 -0.121036D-01 0.164758D+01 0.182777D+01
20 -0.974992D-01 -0.256726D-01 0.606768D-02 -0.128602D+00 0.206380D+00
21 -0.496968D-02 -0.131031D-02 0.309630D-03 -0.495024D-02 0.126903D-01
22 0.208608D-01 0.546113D-02 -0.131031D-02 0.725949D-01 -0.568760D-01
23 0.164752D-01 0.434541D-02 -0.103803D-02 0.524527D-01 -0.369606D-01
11 12 13 14 15
11 0.000000D+00
12 -0.155374D+02 0.000000D+00
13 0.130890D+00 0.415466D+02 0.000000D+00
14 0.564300D+00 0.935235D+00 0.506910D+00 0.000000D+00
15 0.564300D+00 0.115503D+01 0.203785D+02 0.102946D+00 0.000000D+00
16 -0.120454D+00 0.168164D+01 -0.123458D+00 -0.895609D-02 0.678023D-01
17 0.339186D+00 0.176968D+01 0.185900D+00 0.152775D-01 -0.481361D-01
18 0.284551D+01 0.143832D+02 0.159523D+00 -0.374407D-02 0.416677D-01
19 0.144865D+02 0.517512D+02 0.178184D+01 -0.204273D-01 0.203479D+00
20 0.757556D-01 0.191112D+01 0.979679D+00 0.774907D-01 -0.969779D-01
21 -0.345744D-02 -0.174638D-01 0.724242D-01 0.229106D-02 -0.300630D-02
22 0.478701D-01 0.208118D+00 -0.101800D+00 -0.448667D-02 0.169512D-01
23 0.140009D+00 0.209861D+00 -0.697030D-01 -0.422070D-02 0.130408D-01
16 17 18 19 20
16 0.000000D+00
17 0.410040D+02 0.000000D+00
18 -0.662659D+00 -0.188745D+02 0.000000D+00
19 0.952830D+00 0.223834D+01 -0.160024D+02 0.000000D+00
20 0.303902D+02 0.222879D+00 0.431478D+00 0.421874D+02 0.000000D+00
21 0.201728D+02 0.134661D+01 0.679486D+00 0.872418D+00 0.517056D+00
22 0.491618D+00 0.929036D+00 0.598302D+00 0.117305D+01 0.203874D+02
23 0.157259D+01 0.234370D+02 0.445073D+01 0.867254D+00 0.756669D+00
21 22 23
21 0.000000D+00
22 0.995427D-01 0.000000D+00
23 0.703340D-01 0.177503D-01 0.000000D+00
Fermi Contact (FC) contribution to J (Hz):
1 2 3 4 5
1 0.000000D+00
2 0.593751D+01 0.000000D+00
3 0.680526D+01 0.832579D+02 0.000000D+00
4 -0.188323D+02 -0.459171D+00 0.170295D+02 0.000000D+00
5 0.183908D+03 0.439858D+00 0.441742D+01 0.200859D+02 0.000000D+00
6 0.123400D+02 0.599758D+02 0.188043D+01 0.705189D+00 0.809223D+02
7 0.553809D+00 0.159978D+03 0.920480D+01 -0.253158D+01 0.729006D+01
8 0.219442D+01 0.405729D+01 0.684578D+01 -0.287509D+01 0.105667D+02
9 -0.546953D+00 0.193342D+01 0.351652D+01 -0.169762D+00 0.366878D+00
10 0.164676D+01 0.377165D+01 0.102132D+03 -0.153064D+02 0.349251D+01
11 -0.592416D+00 -0.806170D-01 -0.154163D+02 0.163285D+01 -0.360953D+00
12 -0.290026D+00 0.407296D+00 0.360715D+01 -0.470129D+00 0.491086D+00
13 0.411591D+00 -0.253800D+00 0.325154D+01 0.116940D+00 -0.420889D+00
14 0.406872D+00 -0.760976D+00 0.159668D+01 -0.176307D+00 -0.377719D+00
15 -0.131686D+00 0.608062D+00 -0.160291D+00 0.158422D-01 0.119881D+00
16 0.129279D+00 -0.192417D+00 0.376150D+00 0.165838D-01 -0.122854D+00
17 -0.996270D-01 0.148778D+00 -0.267064D+00 -0.234636D-01 0.967380D-01
18 0.699280D-02 -0.117747D-01 -0.312008D+00 0.367124D-01 -0.234636D-01
19 0.339666D+00 -0.501642D+00 0.147722D+01 -0.312008D+00 -0.267064D+00
20 -0.159077D+00 0.236778D+00 -0.501642D+00 -0.117747D-01 0.148778D+00
21 -0.323866D-01 0.476125D-01 -0.949755D-01 -0.347924D-02 0.306079D-01
22 0.135577D+00 -0.201451D+00 0.400919D+00 0.180162D-01 -0.128719D+00
23 0.107576D+00 -0.159077D+00 0.339666D+00 0.699280D-02 -0.996270D-01
6 7 8 9 10
6 0.000000D+00
7 0.385768D+01 0.000000D+00
8 0.158294D+03 0.310573D+01 0.000000D+00
9 -0.243647D+00 -0.798813D+00 0.568306D+00 0.000000D+00
10 0.331876D+01 0.163308D+01 -0.137037D+00 0.819932D+02 0.000000D+00
11 0.128183D+00 -0.202551D+00 0.146293D-01 -0.139288D+00 0.165346D+02
12 -0.456432D+00 -0.446301D+00 0.995797D-01 0.998974D+00 0.578662D+01
13 0.700352D+00 0.569645D+00 -0.388440D-01 0.619683D+02 0.998974D+00
14 0.532038D+00 0.528877D+00 -0.937964D-01 0.159908D+03 0.906340D+01
15 -0.702776D-01 -0.139984D+00 0.714810D-01 0.397767D+01 0.733870D+01
16 0.156436D+00 0.163693D+00 -0.389966D-01 0.700352D+00 -0.456432D+00
17 -0.122854D+00 -0.128719D+00 0.306079D-01 -0.420889D+00 0.491086D+00
18 0.165838D-01 0.180162D-01 -0.347924D-02 0.116940D+00 -0.470129D+00
19 0.376150D+00 0.400919D+00 -0.949755D-01 0.325154D+01 0.360715D+01
20 -0.192417D+00 -0.201451D+00 0.476125D-01 -0.253800D+00 0.407296D+00
21 -0.389966D-01 -0.408817D-01 0.966045D-02 -0.388440D-01 0.995797D-01
22 0.163693D+00 0.170387D+00 -0.408817D-01 0.569645D+00 -0.446301D+00
23 0.129279D+00 0.135577D+00 -0.323866D-01 0.411591D+00 -0.290026D+00
11 12 13 14 15
11 0.000000D+00
12 0.165346D+02 0.000000D+00
13 -0.139291D+00 0.819932D+02 0.000000D+00
14 -0.238771D+01 0.733870D+01 0.397767D+01 0.000000D+00
15 -0.238771D+01 0.906340D+01 0.159908D+03 0.321190D+01 0.000000D+00
16 0.128185D+00 0.331876D+01 -0.243647D+00 -0.702776D-01 0.532038D+00
17 -0.360955D+00 0.349251D+01 0.366878D+00 0.119881D+00 -0.377719D+00
18 0.163286D+01 -0.153064D+02 -0.169762D+00 0.158422D-01 -0.176307D+00
19 -0.154163D+02 0.102132D+03 0.351652D+01 -0.160291D+00 0.159668D+01
20 -0.806177D-01 0.377165D+01 0.193342D+01 0.608062D+00 -0.760976D+00
21 0.146294D-01 -0.137037D+00 0.568306D+00 0.714810D-01 -0.937964D-01
22 -0.202551D+00 0.163308D+01 -0.798813D+00 -0.139984D+00 0.528877D+00
23 -0.592417D+00 0.164676D+01 -0.546953D+00 -0.131686D+00 0.406872D+00
16 17 18 19 20
16 0.000000D+00
17 0.809223D+02 0.000000D+00
18 0.705189D+00 0.200859D+02 0.000000D+00
19 0.188043D+01 0.441742D+01 0.170295D+02 0.000000D+00
20 0.599758D+02 0.439858D+00 -0.459171D+00 0.832579D+02 0.000000D+00
21 0.158294D+03 0.105667D+02 -0.287509D+01 0.684578D+01 0.405729D+01
22 0.385768D+01 0.729006D+01 -0.253158D+01 0.920480D+01 0.159978D+03
23 0.123400D+02 0.183908D+03 -0.188323D+02 0.680526D+01 0.593751D+01
21 22 23
21 0.000000D+00
22 0.310573D+01 0.000000D+00
23 0.219442D+01 0.553809D+00 0.000000D+00
Spin-dipolar (SD) contribution to K (Hz):
1 2 3 4 5
1 0.000000D+00
2 -0.534971D-02 0.000000D+00
3 0.159743D-01 0.122382D+01 0.000000D+00
4 -0.329262D-01 0.406779D+00 0.359104D+00 0.000000D+00
5 0.616916D-01 -0.564692D+00 0.113870D+01 -0.867734D-01 0.000000D+00
6 0.758252D-03 0.403403D+00 -0.405868D+00 0.669313D+00 0.129681D+01
7 -0.241055D-02 0.561921D-01 -0.522593D-02 0.825474D-02 -0.102301D-01
8 -0.667182D-02 0.677815D-02 -0.114981D-01 0.139385D-01 -0.431764D-03
9 -0.601468D-03 0.692963D+00 -0.407446D+00 0.273569D+00 0.451798D+00
10 -0.394988D-03 -0.475932D+00 0.576041D+00 -0.166668D+00 -0.347019D+00
11 0.240011D-02 0.188194D+00 -0.784227D-01 0.117546D+00 0.200807D+00
12 0.109167D-03 0.460033D+00 -0.297577D+00 0.254762D+00 0.368870D+00
13 0.907440D-03 -0.208497D+00 0.172887D+00 -0.942893D-01 -0.160833D+00
14 0.189945D-02 0.424744D-02 -0.343626D-02 -0.108515D-02 0.615002D-02
15 0.573372D-03 -0.461152D-02 0.458250D-02 -0.279068D-02 -0.320894D-02
16 0.108473D-03 -0.514322D-01 0.352121D-01 -0.243092D-01 -0.403531D-01
17 -0.332810D-03 0.149924D+00 -0.101061D+00 0.751843D-01 0.116023D+00
18 -0.446205D-03 0.100565D+00 -0.626023D-01 0.247119D-01 0.751843D-01
19 0.961425D-03 -0.131488D+00 0.932607D-01 -0.626023D-01 -0.101061D+00
20 -0.399187D-03 0.191167D+00 -0.131488D+00 0.100565D+00 0.149924D+00
21 -0.829348D-04 -0.202535D-02 0.128542D-02 -0.887130D-03 -0.171278D-02
22 -0.735129D-03 -0.511880D-03 0.843631D-04 0.179753D-04 -0.116569D-02
23 -0.278287D-03 -0.399187D-03 0.961425D-03 -0.446205D-03 -0.332810D-03
6 7 8 9 10
6 0.000000D+00
7 0.373127D-02 0.000000D+00
8 0.496017D-01 -0.244072D-03 0.000000D+00
9 -0.160419D+00 0.344082D-02 -0.500151D-02 0.000000D+00
10 0.153726D+00 -0.220642D-02 0.580759D-02 0.124882D+01 0.000000D+00
11 -0.558538D-01 -0.203896D-02 -0.243113D-02 0.481280D+00 0.210085D+00
12 -0.123720D+00 0.501151D-02 -0.368175D-02 -0.530247D+00 0.117235D+01
13 0.511517D-01 -0.153670D-02 0.170853D-02 0.461391D+00 -0.530247D+00
14 -0.228566D-02 0.302267D-02 0.700267D-03 0.552077D-01 -0.350065D-02
15 0.104810D-02 0.885923D-03 0.162532D-03 0.535342D-02 -0.103368D-01
16 0.139085D-01 0.722649D-03 0.643433D-03 0.511517D-01 -0.123720D+00
17 -0.403531D-01 -0.116569D-02 -0.171278D-02 -0.160833D+00 0.368870D+00
18 -0.243092D-01 0.179753D-04 -0.887130D-03 -0.942893D-01 0.254762D+00
19 0.352121D-01 0.843631D-04 0.128542D-02 0.172887D+00 -0.297577D+00
20 -0.514322D-01 -0.511880D-03 -0.202535D-02 -0.208497D+00 0.460033D+00
21 0.643433D-03 -0.108881D-03 -0.409786D-05 0.170853D-02 -0.368175D-02
22 0.722649D-03 -0.644828D-03 -0.108881D-03 -0.153670D-02 0.501151D-02
23 0.108473D-03 -0.735129D-03 -0.829348D-04 0.907440D-03 0.109167D-03
11 12 13 14 15
11 0.000000D+00
12 0.210085D+00 0.000000D+00
13 0.481280D+00 0.124882D+01 0.000000D+00
14 0.957113D-02 -0.103368D-01 0.535342D-02 0.000000D+00
15 0.957113D-02 -0.350065D-02 0.552077D-01 -0.582522D-03 0.000000D+00
16 -0.558538D-01 0.153726D+00 -0.160419D+00 0.104810D-02 -0.228566D-02
17 0.200807D+00 -0.347019D+00 0.451798D+00 -0.320894D-02 0.615002D-02
18 0.117546D+00 -0.166668D+00 0.273569D+00 -0.279068D-02 -0.108515D-02
19 -0.784227D-01 0.576041D+00 -0.407446D+00 0.458250D-02 -0.343626D-02
20 0.188194D+00 -0.475932D+00 0.692963D+00 -0.461152D-02 0.424744D-02
21 -0.243113D-02 0.580759D-02 -0.500151D-02 0.162532D-03 0.700267D-03
22 -0.203896D-02 -0.220642D-02 0.344082D-02 0.885923D-03 0.302267D-02
23 0.240011D-02 -0.394988D-03 -0.601468D-03 0.573372D-03 0.189945D-02
16 17 18 19 20
16 0.000000D+00
17 0.129681D+01 0.000000D+00
18 0.669313D+00 -0.867734D-01 0.000000D+00
19 -0.405868D+00 0.113870D+01 0.359104D+00 0.000000D+00
20 0.403403D+00 -0.564692D+00 0.406779D+00 0.122382D+01 0.000000D+00
21 0.496017D-01 -0.431764D-03 0.139385D-01 -0.114981D-01 0.677815D-02
22 0.373127D-02 -0.102301D-01 0.825474D-02 -0.522593D-02 0.561921D-01
23 0.758252D-03 0.616916D-01 -0.329262D-01 0.159743D-01 -0.534971D-02