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output_ferulic_acid
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output_ferulic_acid
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Entering Gaussian System, Link 0=g09
Initial command:
/public/apps/gaussian//g09/l1.exe "/tmp/603066.pbs/Gau-54635.inp" -scrdir="/tmp/603066.pbs/"
Entering Link 1 = /public/apps/gaussian//g09/l1.exe PID= 54643.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
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 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
29-Jul-2016
******************************************
%chk=1.chk
%mem=15GB
%nproc=8
Will use up to 8 processors via shared memory.
----------------------------------------------------------------------
#P b3lyp/gen opt freq scrf(smd,solvent=water) gfinput scf=(xqc,maxcon=
128,maxcyc=128)
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,24=10,25=1,30=1,70=32201,71=1,72=1,74=-5/1,2,3;
4//1;
5/5=2,7=128,8=3,13=1,38=5,53=1,85=128/2,8;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=7,6=1,11=2,16=1,25=1,30=1,70=32205,71=1,72=1,74=-5,82=7/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,7=128,8=3,13=1,38=5,53=1,85=128/2,8;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Fri Jul 29 15:04:10 2016, MaxMem= 2013265920 cpu: 1.1
(Enter /public/apps/gaussian//g09/l101.exe)
------------------
ferulic_acid_2.car
------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 4.883 2.864 -0.599
O 6.192 3.058 -0.962
C 6.487 4.256 -1.671
C 3.817 3.73 -0.847
C 2.518 3.398 -0.423
C 1.372 4.296 -0.64
C 1.208 5.049 -1.738
C 0.025 5.913 -1.858
O 0.074 6.591 -3.017
C 2.31 2.2 0.279
C 3.372 1.331 0.532
C 4.642 1.67 0.089
O 5.679 0.812 0.34
O -0.884 6.037 -1.06
H 6.273 5.139 -1.059
H 5.949 4.293 -2.624
H 7.559 4.257 -1.893
H 3.98 4.673 -1.358
H 0.625 4.31 0.151
H -0.737 7.142 -3.024
H 1.906 5.053 -2.566
H 1.316 1.93 0.63
H 3.21 0.401 1.069
H 6.454 1.255 -0.059
NAtoms= 24 NQM= 24 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= 12 16 12 12 12 12 12 12 16 12
AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000
NucSpn= 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 12 12 16 16 1 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 1 1 1 1 1 1
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 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 21 22 23 24
IAtWgt= 1 1 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Jul 29 15:04:10 2016, MaxMem= 2013265920 cpu: 2.2
(Enter /public/apps/gaussian//g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3722 estimate D2E/DX2 !
! R2 R(1,4) 1.3956 estimate D2E/DX2 !
! R3 R(1,12) 1.3989 estimate D2E/DX2 !
! R4 R(2,3) 1.423 estimate D2E/DX2 !
! R5 R(3,15) 1.0955 estimate D2E/DX2 !
! R6 R(3,16) 1.095 estimate D2E/DX2 !
! R7 R(3,17) 1.0947 estimate D2E/DX2 !
! R8 R(4,5) 1.4062 estimate D2E/DX2 !
! R9 R(4,18) 1.0849 estimate D2E/DX2 !
! R10 R(5,6) 1.472 estimate D2E/DX2 !
! R11 R(5,10) 1.404 estimate D2E/DX2 !
! R12 R(6,7) 1.3415 estimate D2E/DX2 !
! R13 R(6,19) 1.0881 estimate D2E/DX2 !
! R14 R(7,8) 1.4698 estimate D2E/DX2 !
! R15 R(7,21) 1.083 estimate D2E/DX2 !
! R16 R(8,9) 1.3436 estimate D2E/DX2 !
! R17 R(8,14) 1.2159 estimate D2E/DX2 !
! R18 R(9,20) 0.9805 estimate D2E/DX2 !
! R19 R(10,11) 1.3954 estimate D2E/DX2 !
! R20 R(10,22) 1.0882 estimate D2E/DX2 !
! R21 R(11,12) 1.3871 estimate D2E/DX2 !
! R22 R(11,23) 1.0861 estimate D2E/DX2 !
! R23 R(12,13) 1.3691 estimate D2E/DX2 !
! R24 R(13,24) 0.9778 estimate D2E/DX2 !
! A1 A(2,1,4) 126.4343 estimate D2E/DX2 !
! A2 A(2,1,12) 114.5262 estimate D2E/DX2 !
! A3 A(4,1,12) 119.0391 estimate D2E/DX2 !
! A4 A(1,2,3) 116.6537 estimate D2E/DX2 !
! A5 A(2,3,15) 111.0851 estimate D2E/DX2 !
! A6 A(2,3,16) 111.114 estimate D2E/DX2 !
! A7 A(2,3,17) 107.7467 estimate D2E/DX2 !
! A8 A(15,3,16) 111.2848 estimate D2E/DX2 !
! A9 A(15,3,17) 107.6889 estimate D2E/DX2 !
! A10 A(16,3,17) 107.7339 estimate D2E/DX2 !
! A11 A(1,4,5) 120.3645 estimate D2E/DX2 !
! A12 A(1,4,18) 120.5505 estimate D2E/DX2 !
! A13 A(5,4,18) 119.0807 estimate D2E/DX2 !
! A14 A(4,5,6) 122.0525 estimate D2E/DX2 !
! A15 A(4,5,10) 119.2791 estimate D2E/DX2 !
! A16 A(6,5,10) 118.614 estimate D2E/DX2 !
! A17 A(5,6,7) 123.9371 estimate D2E/DX2 !
! A18 A(5,6,19) 115.7961 estimate D2E/DX2 !
! A19 A(7,6,19) 120.2574 estimate D2E/DX2 !
! A20 A(6,7,8) 119.6821 estimate D2E/DX2 !
! A21 A(6,7,21) 123.3044 estimate D2E/DX2 !
! A22 A(8,7,21) 117.011 estimate D2E/DX2 !
! A23 A(7,8,9) 109.7361 estimate D2E/DX2 !
! A24 A(7,8,14) 127.4496 estimate D2E/DX2 !
! A25 A(9,8,14) 122.8138 estimate D2E/DX2 !
! A26 A(8,9,20) 105.0439 estimate D2E/DX2 !
! A27 A(5,10,11) 120.6172 estimate D2E/DX2 !
! A28 A(5,10,22) 120.5515 estimate D2E/DX2 !
! A29 A(11,10,22) 118.8302 estimate D2E/DX2 !
! A30 A(10,11,12) 119.1259 estimate D2E/DX2 !
! A31 A(10,11,23) 120.6251 estimate D2E/DX2 !
! A32 A(12,11,23) 120.249 estimate D2E/DX2 !
! A33 A(1,12,11) 121.5594 estimate D2E/DX2 !
! A34 A(1,12,13) 119.6396 estimate D2E/DX2 !
! A35 A(11,12,13) 118.8006 estimate D2E/DX2 !
! A36 A(12,13,24) 103.9808 estimate D2E/DX2 !
! D1 D(4,1,2,3) -0.5648 estimate D2E/DX2 !
! D2 D(12,1,2,3) 179.6804 estimate D2E/DX2 !
! D3 D(2,1,4,5) 179.5779 estimate D2E/DX2 !
! D4 D(2,1,4,18) -1.1736 estimate D2E/DX2 !
! D5 D(12,1,4,5) -0.6772 estimate D2E/DX2 !
! D6 D(12,1,4,18) 178.5713 estimate D2E/DX2 !
! D7 D(2,1,12,11) 179.5811 estimate D2E/DX2 !
! D8 D(2,1,12,13) -0.1664 estimate D2E/DX2 !
! D9 D(4,1,12,11) -0.1933 estimate D2E/DX2 !
! D10 D(4,1,12,13) -179.9408 estimate D2E/DX2 !
! D11 D(1,2,3,15) 62.769 estimate D2E/DX2 !
! D12 D(1,2,3,16) -61.6984 estimate D2E/DX2 !
! D13 D(1,2,3,17) -179.5001 estimate D2E/DX2 !
! D14 D(1,4,5,6) 178.7028 estimate D2E/DX2 !
! D15 D(1,4,5,10) 1.4227 estimate D2E/DX2 !
! D16 D(18,4,5,6) -0.5567 estimate D2E/DX2 !
! D17 D(18,4,5,10) -177.8368 estimate D2E/DX2 !
! D18 D(4,5,6,7) 36.8528 estimate D2E/DX2 !
! D19 D(4,5,6,19) -144.2638 estimate D2E/DX2 !
! D20 D(10,5,6,7) -145.8497 estimate D2E/DX2 !
! D21 D(10,5,6,19) 33.0337 estimate D2E/DX2 !
! D22 D(4,5,10,11) -1.3195 estimate D2E/DX2 !
! D23 D(4,5,10,22) 179.0645 estimate D2E/DX2 !
! D24 D(6,5,10,11) -178.6936 estimate D2E/DX2 !
! D25 D(6,5,10,22) 1.6904 estimate D2E/DX2 !
! D26 D(5,6,7,8) 179.9291 estimate D2E/DX2 !
! D27 D(5,6,7,21) 0.5218 estimate D2E/DX2 !
! D28 D(19,6,7,8) 1.093 estimate D2E/DX2 !
! D29 D(19,6,7,21) -178.3143 estimate D2E/DX2 !
! D30 D(6,7,8,9) 178.9108 estimate D2E/DX2 !
! D31 D(6,7,8,14) -0.8245 estimate D2E/DX2 !
! D32 D(21,7,8,9) -1.6452 estimate D2E/DX2 !
! D33 D(21,7,8,14) 178.6195 estimate D2E/DX2 !
! D34 D(7,8,9,20) -179.7829 estimate D2E/DX2 !
! D35 D(14,8,9,20) -0.0329 estimate D2E/DX2 !
! D36 D(5,10,11,12) 0.4684 estimate D2E/DX2 !
! D37 D(5,10,11,23) -179.5736 estimate D2E/DX2 !
! D38 D(22,10,11,12) -179.9091 estimate D2E/DX2 !
! D39 D(22,10,11,23) 0.0489 estimate D2E/DX2 !
! D40 D(10,11,12,1) 0.2984 estimate D2E/DX2 !
! D41 D(10,11,12,13) -179.952 estimate D2E/DX2 !
! D42 D(23,11,12,1) -179.6598 estimate D2E/DX2 !
! D43 D(23,11,12,13) 0.0897 estimate D2E/DX2 !
! D44 D(1,12,13,24) -0.3067 estimate D2E/DX2 !
! D45 D(11,12,13,24) 179.9388 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 115 maximum allowed number of steps= 144.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Jul 29 15:04:11 2016, MaxMem= 2013265920 cpu: 0.0
(Enter /public/apps/gaussian//g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 4.883000 2.864000 -0.599000
2 8 0 6.192000 3.058000 -0.962000
3 6 0 6.487000 4.256000 -1.671000
4 6 0 3.817000 3.730000 -0.847000
5 6 0 2.518000 3.398000 -0.423000
6 6 0 1.372000 4.296000 -0.640000
7 6 0 1.208000 5.049000 -1.738000
8 6 0 0.025000 5.913000 -1.858000
9 8 0 0.074000 6.591000 -3.017000
10 6 0 2.310000 2.200000 0.279000
11 6 0 3.372000 1.331000 0.532000
12 6 0 4.642000 1.670000 0.089000
13 8 0 5.679000 0.812000 0.340000
14 8 0 -0.884000 6.037000 -1.060000
15 1 0 6.273000 5.139000 -1.059000
16 1 0 5.949000 4.293000 -2.624000
17 1 0 7.559000 4.257000 -1.893000
18 1 0 3.980000 4.673000 -1.358000
19 1 0 0.625000 4.310000 0.151000
20 1 0 -0.737000 7.142000 -3.024000
21 1 0 1.906000 5.053000 -2.566000
22 1 0 1.316000 1.930000 0.630000
23 1 0 3.210000 0.401000 1.069000
24 1 0 6.454000 1.255000 -0.059000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.372183 0.000000
3 C 2.379005 1.422993 0.000000
4 C 1.395642 2.470918 2.843335 0.000000
5 C 2.430917 3.728860 4.248132 1.406201 0.000000
6 C 3.792021 4.986856 5.218025 2.518180 1.472008
7 C 4.424610 5.422777 5.338650 3.056227 2.484175
8 C 5.872107 6.854614 6.673684 4.490754 3.820929
9 O 6.547040 7.357652 6.956329 5.186933 4.785104
10 C 2.798591 4.164873 5.047471 2.424835 1.404020
11 C 2.431537 3.628631 4.807500 2.802654 2.431837
12 C 1.398950 2.331018 3.631669 2.408386 2.785589
13 O 2.392915 2.646297 4.069167 3.659336 4.154694
14 O 6.598389 7.678139 7.607688 5.240899 4.352435
15 H 2.705425 2.084834 1.095458 2.839394 4.187553
16 H 2.697966 2.084830 1.094999 2.831982 4.173390
17 H 3.282661 2.042805 1.094746 3.921021 5.320758
18 H 2.159623 2.767306 2.560646 1.084868 2.153438
19 H 4.558945 5.813584 6.138863 3.394299 2.178226
20 H 7.467684 8.303128 7.895934 6.092618 5.601586
21 H 4.186089 4.992258 4.735166 2.890884 2.775972
22 H 3.886681 5.251878 6.119160 3.417094 2.169939
23 H 3.412847 4.480729 5.753899 3.888669 3.418616
24 H 2.312687 2.033436 3.406704 3.701397 4.496336
6 7 8 9 10
6 C 0.000000
7 C 1.341458 0.000000
8 C 2.431588 1.469825 0.000000
9 O 3.549924 2.302078 1.343639 0.000000
10 C 2.473383 3.660532 4.855344 5.928254 0.000000
11 C 3.763616 4.864085 6.157047 7.151210 1.395354
12 C 4.256785 5.152468 6.565862 7.397980 2.399005
13 O 5.625736 6.500776 7.925851 8.722518 3.644232
14 O 2.880454 2.410870 1.215920 2.248228 5.168861
15 H 4.990592 5.111102 6.346257 6.661056 5.112077
16 H 4.988506 4.881968 6.189098 6.320671 5.103957
17 H 6.312725 6.402069 7.713930 7.920616 6.041592
18 H 2.731175 2.823076 4.174880 4.657021 3.403586
19 H 1.088065 2.110529 2.639259 3.942434 2.703277
20 H 4.269784 3.133284 1.857590 0.980495 6.679624
21 H 2.137213 1.082961 2.186098 2.434146 4.049302
22 H 2.685888 3.917557 4.870433 6.047156 1.088181
23 H 4.633568 5.787154 7.006690 8.052701 2.161134
24 H 5.950795 6.688348 8.140357 8.827630 4.263802
11 12 13 14 15
11 C 0.000000
12 C 1.387109 0.000000
13 O 2.372441 1.369136 0.000000
14 O 6.541746 7.136355 8.504916 0.000000
15 H 5.044596 4.001503 4.586171 7.213117 0.000000
16 H 5.037332 3.993588 4.579908 7.223401 1.808291
17 H 5.654473 4.373761 4.515386 8.668710 1.768411
18 H 3.887252 3.398538 4.547211 5.060415 2.358899
19 H 4.070087 4.807258 6.149361 2.593479 5.835344
20 H 7.955925 8.280531 9.620315 2.258302 7.550717
21 H 5.059649 5.097000 6.377025 3.319698 4.620512
22 H 2.143721 3.379727 4.513291 4.956163 6.141844
23 H 1.086054 2.149741 2.606976 7.284090 6.029842
24 H 3.139073 1.864798 0.977791 8.815655 4.014750
16 17 18 19 20
16 H 0.000000
17 H 1.768547 0.000000
18 H 2.371522 3.642598 0.000000
19 H 6.003823 7.229184 3.696603 0.000000
20 H 7.278695 8.855846 5.578674 4.467202 0.000000
21 H 4.114221 5.748300 2.430049 3.094366 3.399873
22 H 6.134898 7.124290 4.309651 2.524148 6.688159
23 H 6.023955 6.523495 4.973250 4.775482 8.818874
24 H 4.007954 3.687355 4.414839 6.584403 9.754921
21 22 23 24
21 H 0.000000
22 H 4.507288 0.000000
23 H 6.046052 2.473418 0.000000
24 H 6.433829 5.227752 3.539101 0.000000
Stoichiometry C10H10O4
Framework group C1[X(C10H10O4)]
Deg. of freedom 66
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.019081 0.401831 0.043814
2 8 0 2.876420 1.472881 0.070443
3 6 0 2.286706 2.758975 0.222465
4 6 0 0.629269 0.449473 0.162004
5 6 0 -0.129659 -0.733124 0.108217
6 6 0 -1.594151 -0.728941 0.256726
7 6 0 -2.393665 0.231269 -0.231417
8 6 0 -3.846759 0.140751 -0.029656
9 8 0 -4.448165 1.211224 -0.575335
10 6 0 0.528095 -1.965188 -0.035483
11 6 0 1.917510 -2.019681 -0.151970
12 6 0 2.645003 -0.839257 -0.114247
13 8 0 4.007854 -0.900385 -0.230144
14 8 0 -4.460645 -0.740957 0.539727
15 1 0 1.766098 2.842807 1.182657
16 1 0 1.617669 2.987473 -0.613716
17 1 0 3.093502 3.498911 0.215805
18 1 0 0.120445 1.396331 0.308621
19 1 0 -2.019015 -1.580475 0.784236
20 1 0 -5.404231 1.083150 -0.399532
21 1 0 -2.026457 1.085555 -0.786537
22 1 0 -0.037731 -2.894249 -0.064196
23 1 0 2.425876 -2.972118 -0.270044
24 1 0 4.291552 0.033865 -0.177545
---------------------------------------------------------------------
Rotational constants (GHZ): 1.3891069 0.3074538 0.2561468
Leave Link 202 at Fri Jul 29 15:04:11 2016, MaxMem= 2013265920 cpu: 0.0
(Enter /public/apps/gaussian//g09/l301.exe)
General basis read from cards: (5D, 7F)
Centers: 2 9 13 14
6-31G(d')
****
Centers: 1 3 4 5 6 7 8 10 11 12
6-31G(d')
****
Centers: 15 16 17 18 19 20 21 22 23 24
6-31G(d')
****
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
AO basis set in the form of general basis input (Overlap normalization):
1 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
2 0
S 6 1.00 0.000000000000
0.5484671660D+04 0.1831074430D-02
0.8252349460D+03 0.1395017220D-01
0.1880469580D+03 0.6844507810D-01
0.5296450000D+02 0.2327143360D+00
0.1689757040D+02 0.4701928980D+00
0.5799635340D+01 0.3585208530D+00
SP 3 1.00 0.000000000000
0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01
0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00
0.1013761750D+01 0.1130767015D+01 0.7271585773D+00
SP 1 1.00 0.000000000000
0.2700058226D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.1292000000D+01 0.1000000000D+01
****
3 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
4 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
5 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
6 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
7 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
8 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
9 0
S 6 1.00 0.000000000000
0.5484671660D+04 0.1831074430D-02
0.8252349460D+03 0.1395017220D-01
0.1880469580D+03 0.6844507810D-01
0.5296450000D+02 0.2327143360D+00
0.1689757040D+02 0.4701928980D+00
0.5799635340D+01 0.3585208530D+00
SP 3 1.00 0.000000000000
0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01
0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00
0.1013761750D+01 0.1130767015D+01 0.7271585773D+00
SP 1 1.00 0.000000000000
0.2700058226D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.1292000000D+01 0.1000000000D+01
****
10 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
11 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
12 0
S 6 1.00 0.000000000000
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00 0.000000000000
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00 0.000000000000
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6260000000D+00 0.1000000000D+01
****
13 0
S 6 1.00 0.000000000000
0.5484671660D+04 0.1831074430D-02
0.8252349460D+03 0.1395017220D-01
0.1880469580D+03 0.6844507810D-01
0.5296450000D+02 0.2327143360D+00
0.1689757040D+02 0.4701928980D+00
0.5799635340D+01 0.3585208530D+00
SP 3 1.00 0.000000000000
0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01
0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00
0.1013761750D+01 0.1130767015D+01 0.7271585773D+00
SP 1 1.00 0.000000000000
0.2700058226D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.1292000000D+01 0.1000000000D+01
****
14 0
S 6 1.00 0.000000000000
0.5484671660D+04 0.1831074430D-02
0.8252349460D+03 0.1395017220D-01
0.1880469580D+03 0.6844507810D-01
0.5296450000D+02 0.2327143360D+00
0.1689757040D+02 0.4701928980D+00
0.5799635340D+01 0.3585208530D+00
SP 3 1.00 0.000000000000
0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01
0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00
0.1013761750D+01 0.1130767015D+01 0.7271585773D+00
SP 1 1.00 0.000000000000
0.2700058226D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.1292000000D+01 0.1000000000D+01
****
15 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
16 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
17 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
18 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
19 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
20 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
21 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
22 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
23 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
24 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
There are 230 symmetry adapted cartesian basis functions of A symmetry.
There are 216 symmetry adapted basis functions of A symmetry.
216 basis functions, 432 primitive gaussians, 230 cartesian basis functions
51 alpha electrons 51 beta electrons
nuclear repulsion energy 827.5903440274 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : PCM (using non-symmetric T matrix).
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 24.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: Karplus/York (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
GePol: Number of generator spheres = 24
GePol: Total number of spheres = 24
GePol: Number of exposed spheres = 24 (100.00%)
GePol: Number of points = 1842
GePol: Average weight of points = 0.12
GePol: Minimum weight of points = 0.21D-09
GePol: Maximum weight of points = 0.21991
GePol: Number of points with low weight = 83
GePol: Fraction of low-weight points (<1% of avg) = 4.51%
GePol: Cavity surface area = 217.091 Ang**2
GePol: Cavity volume = 185.624 Ang**3
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
PCM non-electrostatic energy = 0.0116628288 Hartrees.
Nuclear repulsion after PCM non-electrostatic terms = 827.6020068563 Hartrees.
Leave Link 301 at Fri Jul 29 15:04:12 2016, MaxMem= 2013265920 cpu: 0.7
(Enter /public/apps/gaussian//g09/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.
NBasis= 216 RedAO= T EigKep= 3.55D-04 NBF= 216
NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 228 228 228 228 228 MxSgAt= 24 MxSgA2= 24.
Leave Link 302 at Fri Jul 29 15:04:12 2016, MaxMem= 2013265920 cpu: 2.1
(Enter /public/apps/gaussian//g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Jul 29 15:04:12 2016, MaxMem= 2013265920 cpu: 0.5
(Enter /public/apps/gaussian//g09/l401.exe)
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= -687.942341913316
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Fri Jul 29 15:04:14 2016, MaxMem= 2013265920 cpu: 8.1
(Enter /public/apps/gaussian//g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=281656117.
IVT= 180810 IEndB= 180810 NGot= 2013265920 MDV= 1738450345
LenX= 1738450345 LenY= 1738397004
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.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Inv3: Mode=1 IEnd= 10178892.
Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 890.
Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 842 181.
Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 222.
Iteration 1 A^-1*A deviation from orthogonality is 4.28D-10 for 1049 1048.
Iteration 2 A*A^-1 deviation from unit magnitude is 8.88D-15 for 205.
Iteration 2 A*A^-1 deviation from orthogonality is 1.06D-14 for 1639 661.
Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 188.
Iteration 2 A^-1*A deviation from orthogonality is 4.21D-16 for 1811 1166.
E= -687.666014803452
DIIS: error= 2.31D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -687.666014803452 IErMin= 1 ErrMin= 2.31D-02
ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-01 BMatP= 3.11D-01
IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.164 Goal= None Shift= 0.000
GapD= 0.164 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.16D-03 MaxDP=1.60D-01 OVMax= 1.77D-01
Cycle 2 Pass 1 IDiag 1:
E= -687.790240402002 Delta-E= -0.124225598550 Rises=F Damp=T
DIIS: error= 7.43D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -687.790240402002 IErMin= 2 ErrMin= 7.43D-03
ErrMax= 7.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 3.11D-01
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.43D-02
Coeff-Com: 0.980D-01 0.902D+00
Coeff-En: 0.132D+00 0.868D+00
Coeff: 0.101D+00 0.899D+00
Gap= 0.157 Goal= None Shift= 0.000
RMSDP=1.37D-03 MaxDP=4.03D-02 DE=-1.24D-01 OVMax= 1.52D-01
Cycle 3 Pass 1 IDiag 1:
E= -687.936739121637 Delta-E= -0.146498719635 Rises=F Damp=F
DIIS: error= 9.11D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -687.936739121637 IErMin= 2 ErrMin= 7.43D-03
ErrMax= 9.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 2.15D-02
IDIUse=3 WtCom= 9.09D-01 WtEn= 9.11D-02
Coeff-Com: 0.230D-02 0.502D+00 0.495D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.209D-02 0.457D+00 0.541D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=7.72D-04 MaxDP=3.51D-02 DE=-1.46D-01 OVMax= 5.02D-02
Cycle 4 Pass 1 IDiag 1:
E= -687.953075994285 Delta-E= -0.016336872648 Rises=F Damp=F
DIIS: error= 4.52D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -687.953075994285 IErMin= 4 ErrMin= 4.52D-03
ErrMax= 4.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-03 BMatP= 2.15D-02
IDIUse=3 WtCom= 9.55D-01 WtEn= 4.52D-02
Coeff-Com: -0.425D-02 0.130D+00 0.303D+00 0.572D+00
Coeff-En: 0.000D+00 0.000D+00 0.105D+00 0.895D+00
Coeff: -0.406D-02 0.124D+00 0.294D+00 0.586D+00
Gap= 0.154 Goal= None Shift= 0.000
RMSDP=2.48D-04 MaxDP=1.17D-02 DE=-1.63D-02 OVMax= 2.20D-02
Cycle 5 Pass 1 IDiag 1:
E= -687.955274924339 Delta-E= -0.002198930054 Rises=F Damp=F
DIIS: error= 1.61D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -687.955274924339 IErMin= 5 ErrMin= 1.61D-03
ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 3.15D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02
Coeff-Com: -0.204D-02 0.185D-01 0.118D+00 0.357D+00 0.509D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.591D-01 0.941D+00
Coeff: -0.200D-02 0.182D-01 0.116D+00 0.352D+00 0.516D+00
Gap= 0.154 Goal= None Shift= 0.000
RMSDP=7.80D-05 MaxDP=3.72D-03 DE=-2.20D-03 OVMax= 6.12D-03
Cycle 6 Pass 1 IDiag 1:
E= -687.955569845046 Delta-E= -0.000294920707 Rises=F Damp=F
DIIS: error= 1.60D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -687.955569845046 IErMin= 6 ErrMin= 1.60D-04
ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 3.72D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
Coeff-Com: -0.711D-03 0.292D-03 0.297D-01 0.108D+00 0.219D+00 0.644D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.710D-03 0.291D-03 0.297D-01 0.107D+00 0.218D+00 0.645D+00
Gap= 0.154 Goal= None Shift= 0.000
RMSDP=1.47D-05 MaxDP=4.52D-04 DE=-2.95D-04 OVMax= 9.77D-04
Cycle 7 Pass 1 IDiag 1:
E= -687.955576492984 Delta-E= -0.000006647938 Rises=F Damp=F
DIIS: error= 3.57D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -687.955576492984 IErMin= 7 ErrMin= 3.57D-05
ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 8.86D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.270D-03-0.110D-02 0.848D-02 0.348D-01 0.871D-01 0.354D+00
Coeff-Com: 0.517D+00
Coeff: -0.270D-03-0.110D-02 0.848D-02 0.348D-01 0.871D-01 0.354D+00
Coeff: 0.517D+00
Gap= 0.154 Goal= None Shift= 0.000
RMSDP=5.22D-06 MaxDP=1.68D-04 DE=-6.65D-06 OVMax= 3.25D-04
Cycle 8 Pass 1 IDiag 1:
E= -687.955577612620 Delta-E= -0.000001119636 Rises=F Damp=F
DIIS: error= 1.08D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -687.955577612620 IErMin= 8 ErrMin= 1.08D-05
ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 1.21D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.766D-04-0.559D-03 0.203D-02 0.905D-02 0.273D-01 0.126D+00
Coeff-Com: 0.253D+00 0.583D+00
Coeff: -0.766D-04-0.559D-03 0.203D-02 0.905D-02 0.273D-01 0.126D+00
Coeff: 0.253D+00 0.583D+00
Gap= 0.154 Goal= None Shift= 0.000
RMSDP=1.55D-06 MaxDP=5.33D-05 DE=-1.12D-06 OVMax= 1.20D-04
Cycle 9 Pass 1 IDiag 1:
E= -687.955577674306 Delta-E= -0.000000061686 Rises=F Damp=F
DIIS: error= 3.48D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -687.955577674306 IErMin= 9 ErrMin= 3.48D-06
ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-09 BMatP= 6.96D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.297D-05-0.133D-03-0.235D-03-0.790D-03 0.765D-03 0.101D-01
Coeff-Com: 0.473D-01 0.294D+00 0.649D+00
Coeff: -0.297D-05-0.133D-03-0.235D-03-0.790D-03 0.765D-03 0.101D-01
Coeff: 0.473D-01 0.294D+00 0.649D+00
Gap= 0.154 Goal= None Shift= 0.000
RMSDP=5.14D-07 MaxDP=1.69D-05 DE=-6.17D-08 OVMax= 3.60D-05
Cycle 10 Pass 1 IDiag 1:
E= -687.955577683221 Delta-E= -0.000000008915 Rises=F Damp=F
DIIS: error= 8.81D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -687.955577683221 IErMin=10 ErrMin= 8.81D-07
ErrMax= 8.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-10 BMatP= 9.14D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.340D-05-0.208D-04-0.212D-03-0.902D-03-0.127D-02-0.294D-02
Coeff-Com: 0.613D-02 0.101D+00 0.303D+00 0.596D+00
Coeff: 0.340D-05-0.208D-04-0.212D-03-0.902D-03-0.127D-02-0.294D-02
Coeff: 0.613D-02 0.101D+00 0.303D+00 0.596D+00
Gap= 0.154 Goal= None Shift= 0.000
RMSDP=1.57D-07 MaxDP=4.87D-06 DE=-8.92D-09 OVMax= 1.55D-05
Cycle 11 Pass 1 IDiag 1:
E= -687.955577683852 Delta-E= -0.000000000631 Rises=F Damp=F