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|
Entering Gaussian System, Link 0=/usr/local/gaussian-2009-D.01_intel_sse2/g09/g09
Initial command:
/usr/local/gaussian-2009-D.01_intel_sse2/g09/l1.exe "/lustre/scratch/tmp/pbs.7683000.nova/g09--7715-xHsNGuNNasXn7716/Gau-7718.inp" -scrdir="/lustre/scratch/tmp/pbs.7683000.nova/g09--7715-xHsNGuNNasXn7716/"
Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse2/g09/l1.exe PID= 7719.
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: EM64L-G09RevD.01 24-Apr-2013
1-Sep-2014
******************************************
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1000MB
%chk=PhCCCC.chk
-------------------
#p b3lyp/sto-3g opt
-------------------
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;
3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
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;
3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
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 Mon Sep 1 16:54:05 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1 0
C 4 B4 3 A3 2 D2 0
H 2 B5 1 A4 5 D3 0
H 3 B6 2 A5 1 D4 0
H 5 B7 4 A6 3 D5 0
C 4 B8 3 A7 2 D6 0
C 9 B9 4 A8 3 D7 0
H 10 B10 9 A9 4 D8 0
H 9 B11 4 A10 3 D9 0
H 10 B12 9 A11 4 D10 0
C 1 B13 2 A12 3 D11 0
H 14 B14 1 A13 2 D12 0
C 14 B15 1 A14 2 D13 0
H 16 B16 14 A15 1 D14 0
H 16 B17 14 A16 1 D15 0
C 5 B18 4 A17 3 D16 0
H 19 B19 5 A18 4 D17 0
Variables:
B1 1.39156
B2 1.3892
B3 1.36618
B4 1.39156
B5 1.09492
B6 1.09599
B7 1.09492
B8 1.48585
B9 1.34293
B10 1.10355
B11 1.0983
B12 1.07
B13 1.48585
B14 1.0983
B15 1.34293
B16 1.10355
B17 1.07
B18 1.3892
B19 1.09599
A1 120.26062
A2 119.60308
A3 120.13631
A4 119.89927
A5 119.94428
A6 119.89927
A7 119.97332
A8 123.60169
A9 119.56877
A10 115.51295
A11 122.34164
A12 119.89037
A13 115.51295
A14 123.60169
A15 119.56877
A16 122.34164
A17 120.26062
A18 119.94428
D1 0.
D2 0.
D3 180.
D4 180.
D5 180.
D6 180.
D7 180.
D8 0.
D9 0.
D10 180.
D11 180.
D12 180.
D13 0.
D14 0.
D15 180.
D16 0.
D17 180.
NAtoms= 20 NQM= 20 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 12 12 12 12 1 1 1 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 1 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 1 1 1 12 1 12 1 1 12 1
AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 1 1 1 0 1 0 1 1 0 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= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Leave Link 101 at Mon Sep 1 16:54:06 2014, MaxMem= 131072000 cpu: 0.3
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3916 estimate D2E/DX2 !
! R2 R(1,14) 1.4859 estimate D2E/DX2 !
! R3 R(1,19) 1.3662 estimate D2E/DX2 !
! R4 R(2,3) 1.3892 estimate D2E/DX2 !
! R5 R(2,6) 1.0949 estimate D2E/DX2 !
! R6 R(3,4) 1.3662 estimate D2E/DX2 !
! R7 R(3,7) 1.096 estimate D2E/DX2 !
! R8 R(4,5) 1.3916 estimate D2E/DX2 !
! R9 R(4,9) 1.4859 estimate D2E/DX2 !
! R10 R(5,8) 1.0949 estimate D2E/DX2 !
! R11 R(5,19) 1.3892 estimate D2E/DX2 !
! R12 R(9,10) 1.3429 estimate D2E/DX2 !
! R13 R(9,12) 1.0983 estimate D2E/DX2 !
! R14 R(10,11) 1.1035 estimate D2E/DX2 !
! R15 R(10,13) 1.07 estimate D2E/DX2 !
! R16 R(14,15) 1.0983 estimate D2E/DX2 !
! R17 R(14,16) 1.3429 estimate D2E/DX2 !
! R18 R(16,17) 1.1035 estimate D2E/DX2 !
! R19 R(16,18) 1.07 estimate D2E/DX2 !
! R20 R(19,20) 1.096 estimate D2E/DX2 !
! A1 A(2,1,14) 119.8904 estimate D2E/DX2 !
! A2 A(2,1,19) 120.1363 estimate D2E/DX2 !
! A3 A(14,1,19) 119.9733 estimate D2E/DX2 !
! A4 A(1,2,3) 120.2606 estimate D2E/DX2 !
! A5 A(1,2,6) 119.8993 estimate D2E/DX2 !
! A6 A(3,2,6) 119.8401 estimate D2E/DX2 !
! A7 A(2,3,4) 119.6031 estimate D2E/DX2 !
! A8 A(2,3,7) 119.9443 estimate D2E/DX2 !
! A9 A(4,3,7) 120.4526 estimate D2E/DX2 !
! A10 A(3,4,5) 120.1363 estimate D2E/DX2 !
! A11 A(3,4,9) 119.9733 estimate D2E/DX2 !
! A12 A(5,4,9) 119.8904 estimate D2E/DX2 !
! A13 A(4,5,8) 119.8993 estimate D2E/DX2 !
! A14 A(4,5,19) 120.2606 estimate D2E/DX2 !
! A15 A(8,5,19) 119.8401 estimate D2E/DX2 !
! A16 A(4,9,10) 123.6017 estimate D2E/DX2 !
! A17 A(4,9,12) 115.5129 estimate D2E/DX2 !
! A18 A(10,9,12) 120.8854 estimate D2E/DX2 !
! A19 A(9,10,11) 119.5688 estimate D2E/DX2 !
! A20 A(9,10,13) 122.3416 estimate D2E/DX2 !
! A21 A(11,10,13) 118.0896 estimate D2E/DX2 !
! A22 A(1,14,15) 115.5129 estimate D2E/DX2 !
! A23 A(1,14,16) 123.6017 estimate D2E/DX2 !
! A24 A(15,14,16) 120.8854 estimate D2E/DX2 !
! A25 A(14,16,17) 119.5688 estimate D2E/DX2 !
! A26 A(14,16,18) 122.3416 estimate D2E/DX2 !
! A27 A(17,16,18) 118.0896 estimate D2E/DX2 !
! A28 A(1,19,5) 119.6031 estimate D2E/DX2 !
! A29 A(1,19,20) 120.4526 estimate D2E/DX2 !
! A30 A(5,19,20) 119.9443 estimate D2E/DX2 !
! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 !
! D2 D(14,1,2,6) 0.0 estimate D2E/DX2 !
! D3 D(19,1,2,3) 0.0 estimate D2E/DX2 !
! D4 D(19,1,2,6) 180.0 estimate D2E/DX2 !
! D5 D(2,1,14,15) 180.0 estimate D2E/DX2 !
! D6 D(2,1,14,16) 0.0 estimate D2E/DX2 !
! D7 D(19,1,14,15) 0.0 estimate D2E/DX2 !
! D8 D(19,1,14,16) 180.0 estimate D2E/DX2 !
! D9 D(2,1,19,5) 0.0 estimate D2E/DX2 !
! D10 D(2,1,19,20) 180.0 estimate D2E/DX2 !
! D11 D(14,1,19,5) 180.0 estimate D2E/DX2 !
! D12 D(14,1,19,20) 0.0 estimate D2E/DX2 !
! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 !
! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 !
! D15 D(6,2,3,4) 180.0 estimate D2E/DX2 !
! D16 D(6,2,3,7) 0.0 estimate D2E/DX2 !
! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 !
! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 !
! D19 D(7,3,4,5) 180.0 estimate D2E/DX2 !
! D20 D(7,3,4,9) 0.0 estimate D2E/DX2 !
! D21 D(3,4,5,8) 180.0 estimate D2E/DX2 !
! D22 D(3,4,5,19) 0.0 estimate D2E/DX2 !
! D23 D(9,4,5,8) 0.0 estimate D2E/DX2 !
! D24 D(9,4,5,19) 180.0 estimate D2E/DX2 !
! D25 D(3,4,9,10) 180.0 estimate D2E/DX2 !
! D26 D(3,4,9,12) 0.0 estimate D2E/DX2 !
! D27 D(5,4,9,10) 0.0 estimate D2E/DX2 !
! D28 D(5,4,9,12) 180.0 estimate D2E/DX2 !
! D29 D(4,5,19,1) 0.0 estimate D2E/DX2 !
! D30 D(4,5,19,20) 180.0 estimate D2E/DX2 !
! D31 D(8,5,19,1) 180.0 estimate D2E/DX2 !
! D32 D(8,5,19,20) 0.0 estimate D2E/DX2 !
! D33 D(4,9,10,11) 0.0 estimate D2E/DX2 !
! D34 D(4,9,10,13) 180.0 estimate D2E/DX2 !
! D35 D(12,9,10,11) 180.0 estimate D2E/DX2 !
! D36 D(12,9,10,13) 0.0 estimate D2E/DX2 !
! D37 D(1,14,16,17) 0.0 estimate D2E/DX2 !
! D38 D(1,14,16,18) 180.0 estimate D2E/DX2 !
! D39 D(15,14,16,17) 180.0 estimate D2E/DX2 !
! D40 D(15,14,16,18) 0.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 100 maximum allowed number of steps= 120.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Sep 1 16:54:06 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.391558
3 6 0 1.199912 0.000000 2.091623
4 6 0 2.381427 0.000000 1.405722
5 6 0 2.381427 0.000000 0.014165
6 1 0 -0.949187 0.000000 1.937349
7 1 0 1.193861 0.000000 3.187592
8 1 0 3.330614 0.000000 -0.531626
9 6 0 3.669632 0.000000 2.146185
10 6 0 4.871380 0.000000 1.546808
11 1 0 4.930305 0.000000 0.444834
12 1 0 3.585803 0.000000 3.241279
13 1 0 5.787099 0.000000 2.100305
14 6 0 -1.288205 0.000000 -0.740463
15 1 0 -1.204377 0.000000 -1.835557
16 6 0 -2.489953 0.000000 -0.141086
17 1 0 -2.548878 0.000000 0.960888
18 1 0 -3.405672 0.000000 -0.694583
19 6 0 1.181515 0.000000 -0.685901
20 1 0 1.187566 0.000000 -1.781870
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.391558 0.000000
3 C 2.411364 1.389201 0.000000
4 C 2.765366 2.381469 1.366177 0.000000
5 C 2.381469 2.751073 2.389940 1.391558 0.000000
6 H 2.157377 1.094918 2.154629 3.372776 3.845988
7 H 3.403828 2.156628 1.095985 2.141349 3.388356
8 H 3.372776 3.845988 3.379546 2.157377 1.094918
9 C 4.251154 3.746420 2.470323 1.485853 2.490981
10 C 5.111062 4.873853 3.711671 2.493947 2.923844
11 H 4.950332 5.020378 4.077714 2.723984 2.585006
12 H 4.833620 4.034781 2.648431 2.195403 3.444531
13 H 6.156443 5.830337 4.587195 3.475780 3.993818
14 C 1.485853 2.490981 3.769806 4.251154 3.746420
15 H 2.195403 3.444531 4.604709 4.833620 4.034781
16 C 2.493947 2.923844 4.312782 5.111062 4.873853
17 H 2.723984 2.585006 3.915608 4.950332 5.020378
18 H 3.475780 3.993818 5.382782 6.156443 5.830337
19 C 1.366177 2.389940 2.777585 2.411364 1.389201
20 H 2.141349 3.388356 3.873513 3.403828 2.156628
6 7 8 9 10
6 H 0.000000
7 H 2.481081 0.000000
8 H 4.940905 4.289324 0.000000
9 C 4.623538 2.685884 2.699186 0.000000
10 C 5.833654 4.026949 2.587247 1.342926 0.000000
11 H 6.065973 4.635055 1.874163 2.117520 1.103548
12 H 4.718726 2.392545 3.781526 1.098298 2.126955
13 H 6.738257 4.720173 3.600191 2.117963 1.070000
14 C 2.699186 4.646533 4.623538 5.736976 6.570548
15 H 3.781526 5.566289 4.718726 6.293666 6.953791
16 C 2.587247 4.964935 5.833654 6.570548 7.552364
17 H 1.874163 4.355032 6.065973 6.330466 7.443355
18 H 3.600191 6.018885 6.738257 7.624296 8.575163
19 C 3.379546 3.873513 2.154629 3.769806 4.312782
20 H 4.289324 4.969466 2.481081 4.646533 4.964935
11 12 13 14 15
11 H 0.000000
12 H 3.102868 0.000000
13 H 1.864049 2.479420 0.000000
14 C 6.330466 6.293666 7.624296 0.000000
15 H 6.544807 6.979978 8.023200 1.098298 0.000000
16 C 7.443355 6.953791 8.575163 1.342926 2.126955
17 H 7.496966 6.544807 8.413488 2.117520 3.102868
18 H 8.413488 8.023200 9.608248 2.117963 2.479420
19 C 3.915608 4.604709 5.382782 2.470323 2.648431
20 H 4.355032 5.566289 6.018885 2.685884 2.392545
16 17 18 19 20
16 C 0.000000
17 H 1.103548 0.000000
18 H 1.070000 1.864049 0.000000
19 C 3.711671 4.077714 4.587195 0.000000
20 H 4.026949 4.635055 4.720173 1.095985 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.205666 0.676891 0.000000
2 6 0 0.002200 1.375535 0.000000
3 6 0 -1.205666 0.689286 0.000000
4 6 0 -1.205666 -0.676891 0.000000
5 6 0 -0.002200 -1.375535 0.000000
6 1 0 0.006730 2.470443 0.000000
7 1 0 -2.150459 1.244759 0.000000
8 1 0 -0.006730 -2.470443 0.000000
9 6 0 -2.492798 -1.419218 0.000000
10 6 0 -2.577785 -2.759452 0.000000
11 1 0 -1.654345 -3.363669 0.000000
12 1 0 -3.397785 -0.796919 0.000000
13 1 0 -3.516212 -3.273509 0.000000
14 6 0 2.492798 1.419218 0.000000
15 1 0 3.397785 0.796919 0.000000
16 6 0 2.577785 2.759452 0.000000
17 1 0 1.654345 3.363669 0.000000
18 1 0 3.516212 3.273509 0.000000
19 6 0 1.205666 -0.689286 0.000000
20 1 0 2.150459 -1.244759 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6786942 0.7288286 0.6305967
Leave Link 202 at Mon Sep 1 16:54:06 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 25 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of BG symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 25 symmetry adapted cartesian basis functions of BU symmetry.
There are 25 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of BG symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 25 symmetry adapted basis functions of BU symmetry.
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 35 beta electrons
nuclear repulsion energy 455.3072811810 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= 20 NActive= 20 NUniq= 10 SFac= 4.00D+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.
Leave Link 301 at Mon Sep 1 16:54:07 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/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.
One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 1.64D-01 NBF= 25 5 5 25
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25
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= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
Leave Link 302 at Mon Sep 1 16:54:08 2014, MaxMem= 131072000 cpu: 0.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Sep 1 16:54:08 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l401.exe)
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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= -382.192372226870
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Mon Sep 1 16:54:09 2014, MaxMem= 131072000 cpu: 0.4
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=2592849.
IVT= 30362 IEndB= 30362 NGot= 131072000 MDV= 130530974
LenX= 130530974 LenY= 130526933
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -382.239086097332
DIIS: error= 1.87D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.239086097332 IErMin= 1 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-02 BMatP= 4.00D-02
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.200 Goal= None Shift= 0.000
GapD= 0.200 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=7.88D-03 MaxDP=1.03D-01 OVMax= 3.20D-02
Cycle 2 Pass 0 IDiag 1:
E= -382.269194707684 Delta-E= -0.030108610353 Rises=F Damp=T
DIIS: error= 5.49D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.269194707684 IErMin= 2 ErrMin= 5.49D-03
ErrMax= 5.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 4.00D-02
IDIUse=3 WtCom= 9.45D-01 WtEn= 5.49D-02
Coeff-Com: -0.245D+00 0.124D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.231D+00 0.123D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=1.97D-03 MaxDP=3.59D-02 DE=-3.01D-02 OVMax= 4.84D-02
Cycle 3 Pass 0 IDiag 1:
E= -382.290603477485 Delta-E= -0.021408769801 Rises=F Damp=F
DIIS: error= 8.75D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.290603477485 IErMin= 2 ErrMin= 5.49D-03
ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-03 BMatP= 3.16D-03
IDIUse=3 WtCom= 9.13D-01 WtEn= 8.75D-02
Coeff-Com: -0.182D+00 0.751D+00 0.432D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.166D+00 0.685D+00 0.481D+00
Gap= 0.200 Goal= None Shift= 0.000
RMSDP=1.45D-03 MaxDP=3.65D-02 DE=-2.14D-02 OVMax= 2.96D-02
Cycle 4 Pass 0 IDiag 1:
E= -382.293999739011 Delta-E= -0.003396261526 Rises=F Damp=F
DIIS: error= 2.91D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.293999739011 IErMin= 4 ErrMin= 2.91D-03
ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 2.96D-03
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02
Coeff-Com: -0.905D-02 0.237D-01 0.247D+00 0.738D+00
Coeff-En: 0.000D+00 0.000D+00 0.105D+00 0.895D+00
Coeff: -0.879D-02 0.231D-01 0.243D+00 0.742D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=3.70D-04 MaxDP=9.30D-03 DE=-3.40D-03 OVMax= 8.01D-03
Cycle 5 Pass 0 IDiag 1:
E= -382.294384234205 Delta-E= -0.000384495194 Rises=F Damp=F
DIIS: error= 2.58D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.294384234205 IErMin= 5 ErrMin= 2.58D-04
ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-06 BMatP= 3.04D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
Coeff-Com: -0.271D-02 0.420D-02 0.124D+00 0.396D+00 0.479D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.270D-02 0.419D-02 0.123D+00 0.395D+00 0.481D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=4.15D-05 MaxDP=6.39D-04 DE=-3.84D-04 OVMax= 5.39D-04
Cycle 6 Pass 0 IDiag 1:
E= -382.294388761235 Delta-E= -0.000004527030 Rises=F Damp=F
DIIS: error= 1.83D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.294388761235 IErMin= 6 ErrMin= 1.83D-05
ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-09 BMatP= 3.77D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.663D-04-0.351D-03 0.484D-02 0.147D-01 0.508D-01 0.930D+00
Coeff: 0.663D-04-0.351D-03 0.484D-02 0.147D-01 0.508D-01 0.930D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=3.10D-06 MaxDP=3.72D-05 DE=-4.53D-06 OVMax= 8.52D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -382.294280329101 Delta-E= 0.000108432134 Rises=F Damp=F
DIIS: error= 1.01D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.294280329101 IErMin= 1 ErrMin= 1.01D-05
ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 3.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=3.10D-06 MaxDP=3.72D-05 DE= 1.08D-04 OVMax= 9.11D-06
Cycle 8 Pass 1 IDiag 1:
E= -382.294280334392 Delta-E= -0.000000005291 Rises=F Damp=F
DIIS: error= 2.78D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.294280334392 IErMin= 2 ErrMin= 2.78D-06
ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-10 BMatP= 3.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.261D+00 0.739D+00
Coeff: 0.261D+00 0.739D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=9.90D-07 MaxDP=1.03D-05 DE=-5.29D-09 OVMax= 1.64D-05
Cycle 9 Pass 1 IDiag 1:
E= -382.294280335207 Delta-E= -0.000000000815 Rises=F Damp=F
DIIS: error= 1.73D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.294280335207 IErMin= 3 ErrMin= 1.73D-06
ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 7.08D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.115D-01 0.315D+00 0.696D+00
Coeff: -0.115D-01 0.315D+00 0.696D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=3.57D-07 MaxDP=5.15D-06 DE=-8.15D-10 OVMax= 6.40D-06
Cycle 10 Pass 1 IDiag 1:
E= -382.294280335423 Delta-E= -0.000000000216 Rises=F Damp=F
DIIS: error= 6.10D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.294280335423 IErMin= 4 ErrMin= 6.10D-07
ErrMax= 6.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.64D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.139D-01 0.170D+00 0.410D+00 0.434D+00
Coeff: -0.139D-01 0.170D+00 0.410D+00 0.434D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=9.33D-08 MaxDP=2.21D-06 DE=-2.16D-10 OVMax= 1.81D-06
Cycle 11 Pass 1 IDiag 1:
E= -382.294280335439 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 1.15D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.294280335439 IErMin= 5 ErrMin= 1.15D-07
ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-13 BMatP= 1.79D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.640D-02 0.732D-01 0.180D+00 0.235D+00 0.518D+00
Coeff: -0.640D-02 0.732D-01 0.180D+00 0.235D+00 0.518D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=2.06D-08 MaxDP=4.32D-07 DE=-1.55D-11 OVMax= 3.14D-07
Cycle 12 Pass 1 IDiag 1:
E= -382.294280335445 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 2.69D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.294280335445 IErMin= 6 ErrMin= 2.69D-08
ErrMax= 2.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-14 BMatP= 6.97D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.655D-04-0.243D-02-0.514D-02 0.149D-01 0.218D+00 0.775D+00
Coeff: -0.655D-04-0.243D-02-0.514D-02 0.149D-01 0.218D+00 0.775D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=4.46D-09 MaxDP=5.87D-08 DE=-6.37D-12 OVMax= 7.50D-08
SCF Done: E(RB3LYP) = -382.294280335 A.U. after 12 cycles
NFock= 12 Conv=0.45D-08 -V/T= 2.0160
KE= 3.762731404037D+02 PE=-1.795331835792D+03 EE= 5.814571338720D+02
Leave Link 502 at Mon Sep 1 16:54:15 2014, MaxMem= 131072000 cpu: 4.7
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU)
(AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -10.01922 -10.01915 -10.00733 -10.00728 -10.00558
Alpha occ. eigenvalues -- -10.00557 -10.00551 -10.00540 -9.98966 -9.98966
Alpha occ. eigenvalues -- -0.82795 -0.76365 -0.72060 -0.70924 -0.67032
Alpha occ. eigenvalues -- -0.59492 -0.56528 -0.53402 -0.51553 -0.46363
Alpha occ. eigenvalues -- -0.44625 -0.41365 -0.40271 -0.39710 -0.37822
Alpha occ. eigenvalues -- -0.35387 -0.34850 -0.33888 -0.31250 -0.29779
Alpha occ. eigenvalues -- -0.28751 -0.27004 -0.21230 -0.19997 -0.15689
Alpha virt. eigenvalues -- 0.04399 0.09120 0.11237 0.18909 0.29009
Alpha virt. eigenvalues -- 0.33877 0.33892 0.37885 0.38932 0.41782
Alpha virt. eigenvalues -- 0.42010 0.43101 0.46747 0.48492 0.50818
Alpha virt. eigenvalues -- 0.55386 0.57757 0.59385 0.62062 0.64333
Alpha virt. eigenvalues -- 0.66846 0.68505 0.73980 0.82245 0.84195
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.764083 0.501507 -0.029525 -0.013123 -0.032033 -0.025389
2 C 0.501507 4.807313 0.511018 -0.032033 -0.013956 0.390718
3 C -0.029525 0.511018 4.799927 0.509406 -0.032149 -0.025601
4 C -0.013123 -0.032033 0.509406 4.764083 0.501507 0.001572
5 C -0.032033 -0.013956 -0.032149 0.501507 4.807313 0.000058
6 H -0.025389 0.390718 -0.025601 0.001572 0.000058 0.587035
7 H 0.001472 -0.025288 0.390625 -0.026214 0.001569 -0.003928
8 H 0.001572 0.000058 0.001515 -0.025389 0.390718 0.000002
9 C 0.000027 0.001087 -0.031482 0.412893 -0.027941 -0.000020
10 C 0.000000 -0.000010 0.000797 -0.026564 -0.007605 0.000000
11 H -0.000001 -0.000001 0.000027 -0.004839 -0.002522 0.000000
12 H -0.000001 0.000017 -0.003986 -0.025932 0.001192 -0.000001
13 H 0.000000 0.000000 -0.000018 0.001456 0.000067 0.000000
14 C 0.412893 -0.027941 0.000949 0.000027 0.001087 -0.004316
15 H -0.025932 0.001192 -0.000020 -0.000001 0.000017 0.000038
16 C -0.026564 -0.007605 0.000045 0.000000 -0.000010 -0.002531
17 H -0.004839 -0.002522 -0.000015 -0.000001 -0.000001 0.001237
18 H 0.001456 0.000067 0.000000 0.000000 0.000000 -0.000014
19 C 0.509406 -0.032149 -0.012061 -0.029525 0.511018 0.001515
20 H -0.026214 0.001569 0.000035 0.001472 -0.025288 -0.000038
7 8 9 10 11 12
1 C 0.001472 0.001572 0.000027 0.000000 -0.000001 -0.000001
2 C -0.025288 0.000058 0.001087 -0.000010 -0.000001 0.000017
3 C 0.390625 0.001515 -0.031482 0.000797 0.000027 -0.003986
4 C -0.026214 -0.025389 0.412893 -0.026564 -0.004839 -0.025932
5 C 0.001569 0.390718 -0.027941 -0.007605 -0.002522 0.001192
6 H -0.003928 0.000002 -0.000020 0.000000 0.000000 -0.000001
7 H 0.585153 -0.000038 -0.004703 0.000042 0.000001 0.001081
8 H -0.000038 0.587035 -0.004316 -0.002531 0.001237 0.000038
9 C -0.004703 -0.004316 4.800884 0.588798 -0.025300 0.386992
10 C 0.000042 -0.002531 0.588798 4.853157 0.385695 -0.026216
11 H 0.000001 0.001237 -0.025300 0.385695 0.591511 0.002047
12 H 0.001081 0.000038 0.386992 -0.026216 0.002047 0.593038
13 H -0.000003 -0.000014 -0.024199 0.393657 -0.022895 -0.004422
14 C -0.000018 -0.000020 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000
16 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000035 -0.025601 0.000949 0.000045 -0.000015 -0.000020
20 H 0.000003 -0.003928 -0.000018 0.000001 0.000006 0.000000
13 14 15 16 17 18
1 C 0.000000 0.412893 -0.025932 -0.026564 -0.004839 0.001456
2 C 0.000000 -0.027941 0.001192 -0.007605 -0.002522 0.000067
3 C -0.000018 0.000949 -0.000020 0.000045 -0.000015 0.000000
4 C 0.001456 0.000027 -0.000001 0.000000 -0.000001 0.000000
5 C 0.000067 0.001087 0.000017 -0.000010 -0.000001 0.000000
6 H 0.000000 -0.004316 0.000038 -0.002531 0.001237 -0.000014
7 H -0.000003 -0.000018 0.000000 0.000001 0.000006 0.000000
8 H -0.000014 -0.000020 -0.000001 0.000000 0.000000 0.000000
9 C -0.024199 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 0.393657 0.000000 0.000000 0.000000 0.000000 0.000000
11 H -0.022895 0.000000 0.000000 0.000000 0.000000 0.000000
12 H -0.004422 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.573220 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 0.000000 4.800884 0.386992 0.588798 -0.025300 -0.024199
15 H 0.000000 0.386992 0.593038 -0.026216 0.002047 -0.004422
16 C 0.000000 0.588798 -0.026216 4.853157 0.385695 0.393657
17 H 0.000000 -0.025300 0.002047 0.385695 0.591511 -0.022895
18 H 0.000000 -0.024199 -0.004422 0.393657 -0.022895 0.573220
19 C 0.000000 -0.031482 -0.003986 0.000797 0.000027 -0.000018
20 H 0.000000 -0.004703 0.001081 0.000042 0.000001 -0.000003
19 20
1 C 0.509406 -0.026214
2 C -0.032149 0.001569
3 C -0.012061 0.000035
4 C -0.029525 0.001472
5 C 0.511018 -0.025288
6 H 0.001515 -0.000038
7 H 0.000035 0.000003
8 H -0.025601 -0.003928
9 C 0.000949 -0.000018
10 C 0.000045 0.000001
11 H -0.000015 0.000006
12 H -0.000020 0.000000
13 H 0.000000 0.000000
14 C -0.031482 -0.004703
15 H -0.003986 0.001081
16 C 0.000797 0.000042
17 H 0.000027 0.000001
18 H -0.000018 -0.000003
19 C 4.799927 0.390625
20 H 0.390625 0.585153
Mulliken charges:
1
1 C -0.008794
2 C -0.073042
3 C -0.079487
4 C -0.008794
5 C -0.073042
6 H 0.079662
7 H 0.080206
8 H 0.079662
9 C -0.073653
10 C -0.159265
11 H 0.075047
12 H 0.076174
13 H 0.083151
14 C -0.073653
15 H 0.076174
16 C -0.159265
17 H 0.075047
18 H 0.083151
19 C -0.079487
20 H 0.080206
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.008794
2 C 0.006620
3 C 0.000719
4 C -0.008794
5 C 0.006620
9 C 0.002521
10 C -0.001067
14 C 0.002521
16 C -0.001067
19 C 0.000719
Electronic spatial extent (au): <R**2>= 1768.3904
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -50.9325 YY= -50.9238 ZZ= -58.4697
XY= -0.6223 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5095 YY= 2.5182 ZZ= -5.0277
XY= -0.6223 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1132.9533 YYYY= -968.6983 ZZZZ= -47.4178 XXXY= -356.7110
XXXZ= 0.0000 YYYX= -359.8410 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -348.4832 XXZZ= -226.1148 YYZZ= -191.1011
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -136.1590
N-N= 4.553072811810D+02 E-N=-1.795331834409D+03 KE= 3.762731404037D+02
Symmetry AG KE= 1.815960692227D+02
Symmetry BG KE= 7.824361731321D+00
Symmetry AU KE= 4.675855257579D+00
Symmetry BU KE= 1.821768541920D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Sep 1 16:54:15 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Sep 1 16:54:16 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Sep 1 16:54:16 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Leave Link 703 at Mon Sep 1 16:54:18 2014, MaxMem= 131072000 cpu: 1.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l716.exe)
Dipole = 3.55271368D-15-7.54951657D-15-4.31211196D-33
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.050449057 0.000000000 0.000600402
2 6 -0.007222213 0.000000000 0.023922198
3 6 -0.038711919 0.000000000 0.029607095
4 6 0.050449057 0.000000000 -0.000600402
5 6 0.007222213 0.000000000 -0.023922198
6 1 0.001087823 0.000000000 0.001362936
7 1 0.000684630 0.000000000 0.001354263
8 1 -0.001087823 0.000000000 -0.001362936
9 6 0.010371561 0.000000000 0.002883903
10 6 -0.019232576 0.000000000 -0.013679788
11 1 0.006328869 0.000000000 0.008419930
12 1 0.001207371 0.000000000 0.001283270
13 1 0.019477153 0.000000000 0.010367899
14 6 -0.010371561 0.000000000 -0.002883903
15 1 -0.001207371 0.000000000 -0.001283270
16 6 0.019232576 0.000000000 0.013679788
17 1 -0.006328869 0.000000000 -0.008419930
18 1 -0.019477153 0.000000000 -0.010367899
19 6 0.038711919 0.000000000 -0.029607095
20 1 -0.000684630 0.000000000 -0.001354263
-------------------------------------------------------------------
Cartesian Forces: Max 0.050449057 RMS 0.015082283
Leave Link 716 at Mon Sep 1 16:54:18 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.060703764 RMS 0.012881754
Search for a local minimum.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .12882D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00953 0.00953 0.01898 0.01946 0.01946
Eigenvalues --- 0.01956 0.02216 0.02216 0.02216 0.02322
Eigenvalues --- 0.02385 0.02407 0.02428 0.02844 0.02844
Eigenvalues --- 0.02844 0.02844 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000
Eigenvalues --- 0.22990 0.24000 0.25000 0.25000 0.33293
Eigenvalues --- 0.33293 0.33871 0.33871 0.33908 0.33908
Eigenvalues --- 0.34130 0.34130 0.34250 0.34250 0.37230
Eigenvalues --- 0.37230 0.42732 0.44617 0.47049 0.47458
Eigenvalues --- 0.49619 0.51718 0.56554 0.56554
RFO step: Lambda=-3.46425507D-02 EMin= 9.53087376D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.13670827 RMS(Int)= 0.00320982
Iteration 2 RMS(Cart)= 0.00461444 RMS(Int)= 0.00000536
Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 5.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 4.84D-10 for atom 11.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62966 0.03246 0.00000 0.06426 0.06426 2.69392
R2 2.80785 0.02036 0.00000 0.05448 0.05448 2.86233
R3 2.58170 0.06070 0.00000 0.11001 0.11001 2.69170
R4 2.62521 0.01947 0.00000 0.03823 0.03823 2.66344
R5 2.06909 -0.00026 0.00000 -0.00070 -0.00070 2.06840
R6 2.58170 0.06070 0.00000 0.11001 0.11001 2.69170
R7 2.07111 0.00135 0.00000 0.00359 0.00359 2.07470
R8 2.62966 0.03246 0.00000 0.06426 0.06426 2.69392
R9 2.80785 0.02036 0.00000 0.05448 0.05448 2.86233
R10 2.06909 -0.00026 0.00000 -0.00070 -0.00070 2.06840
R11 2.62521 0.01947 0.00000 0.03823 0.03823 2.66344
R12 2.53776 0.00360 0.00000 0.00600 0.00600 2.54377
R13 2.07548 0.00119 0.00000 0.00318 0.00318 2.07866
R14 2.08540 -0.00807 0.00000 -0.02195 -0.02195 2.06345
R15 2.02201 0.02203 0.00000 0.05414 0.05414 2.07615
R16 2.07548 0.00119 0.00000 0.00318 0.00318 2.07866
R17 2.53776 0.00360 0.00000 0.00600 0.00600 2.54377
R18 2.08540 -0.00807 0.00000 -0.02195 -0.02195 2.06345
R19 2.02201 0.02203 0.00000 0.05414 0.05414 2.07615
R20 2.07111 0.00135 0.00000 0.00359 0.00359 2.07470
A1 2.09248 0.01850 0.00000 0.06576 0.06576 2.15824
A2 2.09677 -0.01182 0.00000 -0.04302 -0.04302 2.05375
A3 2.09393 -0.00669 0.00000 -0.02274 -0.02274 2.07119
A4 2.09894 0.00240 0.00000 0.00774 0.00774 2.10669
A5 2.09264 0.00058 0.00000 0.00529 0.00529 2.09793
A6 2.09160 -0.00298 0.00000 -0.01304 -0.01304 2.07857
A7 2.08747 0.00941 0.00000 0.03528 0.03528 2.12275
A8 2.09342 -0.00399 0.00000 -0.01396 -0.01396 2.07947
A9 2.10230 -0.00542 0.00000 -0.02133 -0.02133 2.08097
A10 2.09677 -0.01182 0.00000 -0.04302 -0.04302 2.05375
A11 2.09393 -0.00669 0.00000 -0.02274 -0.02274 2.07119
A12 2.09248 0.01850 0.00000 0.06576 0.06576 2.15824
A13 2.09264 0.00058 0.00000 0.00529 0.00529 2.09793
A14 2.09894 0.00240 0.00000 0.00774 0.00774 2.10669
A15 2.09160 -0.00298 0.00000 -0.01304 -0.01304 2.07857
A16 2.15726 0.01958 0.00000 0.07690 0.07690 2.23416
A17 2.01608 -0.00844 0.00000 -0.03151 -0.03151 1.98457
A18 2.10985 -0.01114 0.00000 -0.04539 -0.04539 2.06445
A19 2.08687 0.00860 0.00000 0.04418 0.04418 2.13105
A20 2.13526 -0.00308 0.00000 -0.01584 -0.01584 2.11942
A21 2.06105 -0.00552 0.00000 -0.02834 -0.02834 2.03271
A22 2.01608 -0.00844 0.00000 -0.03151 -0.03151 1.98457
A23 2.15726 0.01958 0.00000 0.07690 0.07690 2.23416
A24 2.10985 -0.01114 0.00000 -0.04539 -0.04539 2.06445
A25 2.08687 0.00860 0.00000 0.04418 0.04418 2.13105
A26 2.13526 -0.00308 0.00000 -0.01584 -0.01584 2.11942
A27 2.06105 -0.00552 0.00000 -0.02834 -0.02834 2.03271
A28 2.08747 0.00941 0.00000 0.03528 0.03528 2.12275
A29 2.10230 -0.00542 0.00000 -0.02133 -0.02133 2.08097
A30 2.09342 -0.00399 0.00000 -0.01396 -0.01396 2.07947
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.060704 0.000450 NO
RMS Force 0.012882 0.000300 NO
Maximum Displacement 0.555066 0.001800 NO
RMS Displacement 0.138473 0.001200 NO
Predicted change in Energy=-1.887846D-02
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Sep 1 16:54:19 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.089504 0.000000 0.038967
2 6 0 -0.001255 0.000000 1.461795
3 6 0 1.252822 0.000000 2.105061
4 6 0 2.470930 0.000000 1.366756
5 6 0 2.382682 0.000000 -0.056072
6 1 0 -0.911320 0.000000 2.069920
7 1 0 1.290938 0.000000 3.202286
8 1 0 3.292747 0.000000 -0.664197
9 6 0 3.781239 0.000000 2.126590
10 6 0 5.030349 0.000000 1.624874
11 1 0 5.224034 0.000000 0.550258
12 1 0 3.658602 0.000000 3.219712
13 1 0 5.911417 0.000000 2.281189
14 6 0 -1.399812 0.000000 -0.720868
15 1 0 -1.277175 0.000000 -1.813990
16 6 0 -2.648922 0.000000 -0.219152
17 1 0 -2.842607 0.000000 0.855465
18 1 0 -3.529990 0.000000 -0.875467
19 6 0 1.128605 0.000000 -0.699339
20 1 0 1.090488 0.000000 -1.796563
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.425562 0.000000
3 C 2.463856 1.409433 0.000000
4 C 2.884241 2.474012 1.424389 0.000000
5 C 2.474012 2.826142 2.438664 1.425562 0.000000
6 H 2.190925 1.094548 2.164428 3.454571 3.920497
7 H 3.451407 2.167735 1.097886 2.182098 3.436394
8 H 3.454571 3.920497 3.439490 2.190925 1.094548
9 C 4.397820 3.840471 2.528509 1.514681 2.592292
10 C 5.359850 5.034247 3.807925 2.572401 3.136195
11 H 5.338080 5.304200 4.264732 2.871628 2.905325
12 H 4.915836 4.060152 2.651457 2.200912 3.515500
13 H 6.406139 5.969179 4.661924 3.559935 4.232583
14 C 1.514681 2.592292 3.875867 4.397820 3.840471
15 H 2.200912 3.515500 4.664745 4.915836 4.060152
16 C 2.572401 3.136195 4.541539 5.359850 5.034247
17 H 2.871628 2.905325 4.281825 5.338080 5.304200
18 H 3.559935 4.232583 5.635498 6.406139 5.969179
19 C 1.424389 2.438664 2.807150 2.463856 1.409433
20 H 2.182098 3.436394 3.905000 3.451407 2.167735
6 7 8 9 10
6 H 0.000000
7 H 2.476327 0.000000
8 H 5.014936 4.353956 0.000000
9 C 4.692902 2.712696 2.833217 0.000000
10 C 5.958314 4.058500 2.873866 1.346103 0.000000
11 H 6.320755 4.743679 2.281396 2.136932 1.091931
12 H 4.712347 2.367728 3.901103 1.099980 2.103616
13 H 6.826008 4.711395 3.941159 2.135781 1.098649
14 C 2.833217 4.757234 4.692902 5.911964 6.844668
15 H 3.901103 5.635444 4.712347 6.412155 7.184055
16 C 2.873866 5.218116 5.958314 6.844668 7.897572
17 H 2.281396 4.753290 6.320755 6.744709 7.910463
18 H 3.941159 6.314224 6.826008 7.903570 8.918022
19 C 3.439490 3.905000 2.164428 3.875867 4.541539
20 H 4.353956 5.002867 2.476327 4.757234 5.218116
11 12 13 14 15
11 H 0.000000
12 H 3.094603 0.000000
13 H 1.862423 2.440492 0.000000
14 C 6.744709 6.412155 7.903570 0.000000
15 H 6.917758 7.049827 8.273231 1.099980 0.000000
16 C 7.910463 7.184055 8.918022 1.346103 2.103616
17 H 8.072412 6.917758 8.869364 2.136932 3.094603
18 H 8.869364 8.273231 9.955132 2.135781 2.440492
19 C 4.281825 4.664745 5.635498 2.528509 2.651457
20 H 4.753290 5.635444 6.314224 2.712696 2.367728
16 17 18 19 20
16 C 0.000000
17 H 1.091931 0.000000
18 H 1.098649 1.862423 0.000000
19 C 3.807925 4.264732 4.661924 0.000000
20 H 4.058500 4.743679 4.711395 1.097886 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 1.14D+00
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.255368 1.419330 0.000000
2 6 0 -1.077638 0.914038 0.000000
3 6 0 -1.321037 -0.474219 0.000000
4 6 0 -0.255368 -1.419330 0.000000
5 6 0 1.077638 -0.914038 0.000000
6 1 0 -1.927809 1.603417 0.000000
7 1 0 -2.357853 -0.835283 0.000000
8 1 0 1.927809 -1.603417 0.000000
9 6 0 -0.593477 -2.895792 0.000000
10 6 0 0.255368 -3.940520 0.000000
11 1 0 1.339175 -3.807567 0.000000
12 1 0 -1.673940 -3.102087 0.000000
13 1 0 -0.110863 -4.976331 0.000000
14 6 0 0.593477 2.895792 0.000000
15 1 0 1.673940 3.102087 0.000000
16 6 0 -0.255368 3.940520 0.000000
17 1 0 -1.339175 3.807567 0.000000
18 1 0 0.110863 4.976331 0.000000
19 6 0 1.321037 0.474219 0.000000
20 1 0 2.357853 0.835283 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6401826 0.6709339 0.5861773
Leave Link 202 at Mon Sep 1 16:54:19 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 25 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of BG symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 25 symmetry adapted cartesian basis functions of BU symmetry.
There are 25 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of BG symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 25 symmetry adapted basis functions of BU symmetry.
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 35 beta electrons
nuclear repulsion energy 443.4002272642 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= 20 NActive= 20 NUniq= 10 SFac= 4.00D+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.
Leave Link 301 at Mon Sep 1 16:54:19 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/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.
One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 1.84D-01 NBF= 25 5 5 25
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25
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= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
Leave Link 302 at Mon Sep 1 16:54:19 2014, MaxMem= 131072000 cpu: 0.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Sep 1 16:54:19 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l401.exe)
Initial guess from the checkpoint file: "PhCCCC.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.914491 0.000000 0.000000 -0.404606 Ang= -47.73 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG)
(BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU)
(BU) (BU) (BU) (BU) (BU)
The electronic state of the initial guess is 1-AG.
Generating alternative initial guess.
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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= -382.205672129162
Leave Link 401 at Mon Sep 1 16:54:20 2014, MaxMem= 131072000 cpu: 0.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=2592849.
IVT= 30362 IEndB= 30362 NGot= 131072000 MDV= 130530974
LenX= 130530974 LenY= 130526933
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -382.297015421503
DIIS: error= 8.06D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.297015421503 IErMin= 1 ErrMin= 8.06D-03
ErrMax= 8.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 5.31D-03
IDIUse=3 WtCom= 9.19D-01 WtEn= 8.06D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.194 Goal= None Shift= 0.000
GapD= 0.194 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
RMSDP=2.53D-03 MaxDP=2.87D-02 OVMax= 7.26D-03
Cycle 2 Pass 0 IDiag 1:
E= -382.307094583137 Delta-E= -0.010079161634 Rises=F Damp=F
DIIS: error= 1.07D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.307094583137 IErMin= 2 ErrMin= 1.07D-03
ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 5.31D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
Coeff-Com: -0.363D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.360D-01 0.104D+01
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=4.95D-04 MaxDP=6.42D-03 DE=-1.01D-02 OVMax= 5.01D-03
Cycle 3 Pass 0 IDiag 1:
E= -382.307046837711 Delta-E= 0.000047745426 Rises=F Damp=F
DIIS: error= 1.54D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -382.307094583137 IErMin= 2 ErrMin= 1.07D-03
ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.08D-04
IDIUse=3 WtCom= 2.03D-01 WtEn= 7.97D-01
Coeff-Com: -0.387D-01 0.598D+00 0.441D+00
Coeff-En: 0.000D+00 0.572D+00 0.428D+00
Coeff: -0.785D-02 0.577D+00 0.431D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=2.86D-04 MaxDP=4.10D-03 DE= 4.77D-05 OVMax= 3.67D-03
Cycle 4 Pass 0 IDiag 1:
E= -382.307248460890 Delta-E= -0.000201623178 Rises=F Damp=F
DIIS: error= 3.70D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.307248460890 IErMin= 4 ErrMin= 3.70D-04
ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-06 BMatP= 1.08D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03
Coeff-Com: -0.195D-01 0.270D+00 0.241D+00 0.509D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.194D-01 0.269D+00 0.240D+00 0.511D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=5.53D-05 MaxDP=1.35D-03 DE=-2.02D-04 OVMax= 9.80D-04
Cycle 5 Pass 0 IDiag 1:
E= -382.307254195946 Delta-E= -0.000005735056 Rises=F Damp=F
DIIS: error= 1.05D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.307254195946 IErMin= 5 ErrMin= 1.05D-04
ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 5.09D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
Coeff-Com: -0.357D-02 0.383D-01 0.501D-01 0.268D+00 0.647D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.478D-01 0.952D+00
Coeff: -0.357D-02 0.383D-01 0.500D-01 0.268D+00 0.648D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=1.73D-05 MaxDP=3.89D-04 DE=-5.74D-06 OVMax= 3.61D-04
Cycle 6 Pass 0 IDiag 1:
E= -382.307254758296 Delta-E= -0.000000562350 Rises=F Damp=F
DIIS: error= 2.54D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.307254758296 IErMin= 6 ErrMin= 2.54D-05
ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 4.77D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.325D-03-0.620D-03 0.669D-02 0.874D-01 0.309D+00 0.598D+00
Coeff: -0.325D-03-0.620D-03 0.669D-02 0.874D-01 0.309D+00 0.598D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=4.76D-06 MaxDP=6.57D-05 DE=-5.62D-07 OVMax= 9.02D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -382.307287274587 Delta-E= -0.000032516291 Rises=F Damp=F
DIIS: error= 3.58D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.307287274587 IErMin= 1 ErrMin= 3.58D-06
ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.30D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=4.76D-06 MaxDP=6.57D-05 DE=-3.25D-05 OVMax= 1.19D-05
Cycle 8 Pass 1 IDiag 1:
E= -382.307287275856 Delta-E= -0.000000001269 Rises=F Damp=F
DIIS: error= 2.44D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.307287275856 IErMin= 2 ErrMin= 2.44D-06
ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-10 BMatP= 1.30D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.404D+00 0.596D+00
Coeff: 0.404D+00 0.596D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=7.25D-07 MaxDP=8.47D-06 DE=-1.27D-09 OVMax= 9.22D-06
Cycle 9 Pass 1 IDiag 1:
E= -382.307287276613 Delta-E= -0.000000000758 Rises=F Damp=F
DIIS: error= 1.16D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.307287276613 IErMin= 3 ErrMin= 1.16D-06
ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 6.77D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.806D-01 0.278D+00 0.642D+00
Coeff: 0.806D-01 0.278D+00 0.642D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=2.68D-07 MaxDP=5.67D-06 DE=-7.58D-10 OVMax= 4.19D-06
Cycle 10 Pass 1 IDiag 1:
E= -382.307287276692 Delta-E= -0.000000000079 Rises=F Damp=F
DIIS: error= 8.07D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.307287276692 IErMin= 4 ErrMin= 8.07D-07
ErrMax= 8.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 8.97D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.285D-03 0.980D-01 0.397D+00 0.506D+00
Coeff: -0.285D-03 0.980D-01 0.397D+00 0.506D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=1.05D-07 MaxDP=2.50D-06 DE=-7.91D-11 OVMax= 1.66D-06
Cycle 11 Pass 1 IDiag 1:
E= -382.307287276726 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 1.30D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.307287276726 IErMin= 5 ErrMin= 1.30D-07
ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 2.36D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.555D-02 0.330D-01 0.172D+00 0.268D+00 0.533D+00
Coeff: -0.555D-02 0.330D-01 0.172D+00 0.268D+00 0.533D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=2.54D-08 MaxDP=4.50D-07 DE=-3.33D-11 OVMax= 4.44D-07
Cycle 12 Pass 1 IDiag 1:
E= -382.307287276726 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.90D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.307287276726 IErMin= 6 ErrMin= 2.90D-08
ErrMax= 2.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-14 BMatP= 1.09D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.200D-02 0.672D-02 0.434D-01 0.714D-01 0.229D+00 0.652D+00
Coeff: -0.200D-02 0.672D-02 0.434D-01 0.714D-01 0.229D+00 0.652D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=5.94D-09 MaxDP=8.44D-08 DE=-5.68D-13 OVMax= 9.76D-08
SCF Done: E(RB3LYP) = -382.307287277 A.U. after 12 cycles
NFock= 12 Conv=0.59D-08 -V/T= 2.0174
KE= 3.757700043601D+02 PE=-1.771383376897D+03 EE= 5.699058579957D+02
Leave Link 502 at Mon Sep 1 16:54:25 2014, MaxMem= 131072000 cpu: 4.8
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Sep 1 16:54:25 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Sep 1 16:54:25 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Leave Link 703 at Mon Sep 1 16:54:26 2014, MaxMem= 131072000 cpu: 1.4
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l716.exe)
Dipole = 0.00000000D+00 1.77635684D-15-1.67238213D-31
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.006673860 0.000000000 -0.001053695
2 6 0.007244417 0.000000000 -0.003451406
3 6 -0.004189827 0.000000000 -0.004203810
4 6 0.006673860 0.000000000 0.001053695
5 6 -0.007244417 0.000000000 0.003451406
6 1 -0.002814548 0.000000000 0.000810260
7 1 0.000575323 0.000000000 0.000680156
8 1 0.002814548 0.000000000 -0.000810260
9 6 -0.005471988 0.000000000 -0.002538939
10 6 -0.004872894 0.000000000 0.001339470
11 1 0.001585819 0.000000000 -0.003557868
12 1 -0.000758762 0.000000000 0.000649263
13 1 -0.001915681 0.000000000 -0.001080662
14 6 0.005471988 0.000000000 0.002538939
15 1 0.000758762 0.000000000 -0.000649263
16 6 0.004872894 0.000000000 -0.001339470
17 1 -0.001585819 0.000000000 0.003557868
18 1 0.001915681 0.000000000 0.001080662
19 6 0.004189827 0.000000000 0.004203810
20 1 -0.000575323 0.000000000 -0.000680156
-------------------------------------------------------------------
Cartesian Forces: Max 0.007244417 RMS 0.002814127
Leave Link 716 at Mon Sep 1 16:54:26 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.012497201 RMS 0.002866200
Search for a local minimum.
Step number 2 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .28662D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -1.30D-02 DEPred=-1.89D-02 R= 6.89D-01
TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9950D-01
Trust test= 6.89D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00953 0.00953 0.01869 0.01933 0.01935
Eigenvalues --- 0.01935 0.02216 0.02216 0.02216 0.02324
Eigenvalues --- 0.02384 0.02405 0.02429 0.02844 0.02844
Eigenvalues --- 0.02844 0.02844 0.15853 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16055 0.21996 0.22000 0.22895
Eigenvalues --- 0.22955 0.24305 0.25000 0.25877 0.33293
Eigenvalues --- 0.33342 0.33857 0.33871 0.33908 0.34111
Eigenvalues --- 0.34130 0.34213 0.34250 0.35301 0.37230
Eigenvalues --- 0.38391 0.42926 0.44774 0.47095 0.48701
Eigenvalues --- 0.49652 0.54231 0.56554 0.57927
RFO step: Lambda=-8.54293761D-04 EMin= 9.53087376D-03
Quartic linear search produced a step of -0.17297.
Iteration 1 RMS(Cart)= 0.03321206 RMS(Int)= 0.00014447
Iteration 2 RMS(Cart)= 0.00024151 RMS(Int)= 0.00000001
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 2.94D-12 for atom 17.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.69392 -0.00527 -0.01112 0.00259 -0.00853 2.68540
R2 2.86233 -0.01250 -0.00942 -0.02070 -0.03012 2.83221
R3 2.69170 -0.00290 -0.01903 0.01578 -0.00325 2.68845
R4 2.66344 -0.00684 -0.00661 -0.00486 -0.01147 2.65197
R5 2.06840 0.00279 0.00012 0.00660 0.00672 2.07511
R6 2.69170 -0.00290 -0.01903 0.01578 -0.00325 2.68845
R7 2.07470 0.00070 -0.00062 0.00233 0.00171 2.07642
R8 2.69392 -0.00527 -0.01112 0.00259 -0.00853 2.68540
R9 2.86233 -0.01250 -0.00942 -0.02070 -0.03012 2.83221
R10 2.06840 0.00279 0.00012 0.00660 0.00672 2.07511
R11 2.66344 -0.00684 -0.00661 -0.00486 -0.01147 2.65197
R12 2.54377 -0.00359 -0.00104 -0.00412 -0.00516 2.53861
R13 2.07866 0.00073 -0.00055 0.00234 0.00179 2.08045
R14 2.06345 0.00379 0.00380 0.00548 0.00928 2.07273
R15 2.07615 -0.00218 -0.00936 0.00491 -0.00445 2.07169
R16 2.07866 0.00073 -0.00055 0.00234 0.00179 2.08045
R17 2.54377 -0.00359 -0.00104 -0.00412 -0.00516 2.53861
R18 2.06345 0.00379 0.00380 0.00548 0.00928 2.07273
R19 2.07615 -0.00218 -0.00936 0.00491 -0.00445 2.07169
R20 2.07470 0.00070 -0.00062 0.00233 0.00171 2.07642
A1 2.15824 -0.00350 -0.01137 -0.00046 -0.01184 2.14640
A2 2.05375 0.00167 0.00744 -0.00157 0.00587 2.05962
A3 2.07119 0.00184 0.00393 0.00203 0.00597 2.07716
A4 2.10669 -0.00012 -0.00134 0.00117 -0.00017 2.10652
A5 2.09793 -0.00086 -0.00092 -0.00389 -0.00480 2.09313
A6 2.07857 0.00098 0.00225 0.00272 0.00497 2.08354
A7 2.12275 -0.00155 -0.00610 0.00040 -0.00570 2.11704
A8 2.07947 0.00135 0.00241 0.00332 0.00574 2.08521
A9 2.08097 0.00020 0.00369 -0.00372 -0.00003 2.08094
A10 2.05375 0.00167 0.00744 -0.00157 0.00587 2.05962
A11 2.07119 0.00184 0.00393 0.00203 0.00597 2.07716
A12 2.15824 -0.00350 -0.01137 -0.00046 -0.01184 2.14640
A13 2.09793 -0.00086 -0.00092 -0.00389 -0.00480 2.09313
A14 2.10669 -0.00012 -0.00134 0.00117 -0.00017 2.10652
A15 2.07857 0.00098 0.00225 0.00272 0.00497 2.08354
A16 2.23416 -0.00637 -0.01330 -0.01105 -0.02435 2.20981
A17 1.98457 0.00248 0.00545 0.00296 0.00841 1.99299
A18 2.06445 0.00389 0.00785 0.00808 0.01593 2.08039
A19 2.13105 0.00147 -0.00764 0.01436 0.00672 2.13777
A20 2.11942 -0.00102 0.00274 -0.00767 -0.00493 2.11449
A21 2.03271 -0.00045 0.00490 -0.00669 -0.00179 2.03092
A22 1.98457 0.00248 0.00545 0.00296 0.00841 1.99299
A23 2.23416 -0.00637 -0.01330 -0.01105 -0.02435 2.20981
A24 2.06445 0.00389 0.00785 0.00808 0.01593 2.08039
A25 2.13105 0.00147 -0.00764 0.01436 0.00672 2.13777
A26 2.11942 -0.00102 0.00274 -0.00767 -0.00493 2.11449
A27 2.03271 -0.00045 0.00490 -0.00669 -0.00179 2.03092
A28 2.12275 -0.00155 -0.00610 0.00040 -0.00570 2.11704
A29 2.08097 0.00020 0.00369 -0.00372 -0.00003 2.08094
A30 2.07947 0.00135 0.00241 0.00332 0.00574 2.08521
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.012497 0.000450 NO
RMS Force 0.002866 0.000300 NO
Maximum Displacement 0.114122 0.001800 NO
RMS Displacement 0.033328 0.001200 NO
Predicted change in Energy=-8.392524D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Sep 1 16:54:27 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.075073 0.000000 0.029157
2 6 0 -0.005728 0.000000 1.448514
3 6 0 1.234546 0.000000 2.105135
4 6 0 2.456500 0.000000 1.376565
5 6 0 2.387154 0.000000 -0.042792
6 1 0 -0.929540 0.000000 2.042146
7 1 0 1.264765 0.000000 3.203511
8 1 0 3.310967 0.000000 -0.636424
9 6 0 3.752053 0.000000 2.130073
10 6 0 4.986752 0.000000 1.600764
11 1 0 5.163643 0.000000 0.518282
12 1 0 3.637111 0.000000 3.224982
13 1 0 5.877657 0.000000 2.239628
14 6 0 -1.370626 0.000000 -0.724350
15 1 0 -1.255684 0.000000 -1.819260
16 6 0 -2.605325 0.000000 -0.195042
17 1 0 -2.782216 0.000000 0.887440
18 1 0 -3.496230 0.000000 -0.833906
19 6 0 1.146881 0.000000 -0.699413
20 1 0 1.116662 0.000000 -1.797789
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421050 0.000000
3 C 2.454544 1.403364 0.000000
4 C 2.867817 2.463279 1.422669 0.000000
5 C 2.463279 2.819553 2.437642 1.421050 0.000000
6 H 2.186833 1.098102 2.165002 3.450835 3.917579
7 H 3.445532 2.166603 1.098792 2.181276 3.434857
8 H 3.450835 3.917579 3.439138 2.186833 1.098102
9 C 4.365861 3.819088 2.517630 1.498743 2.565986
10 C 5.300191 4.994800 3.785953 2.540165 3.075579
11 H 5.261501 5.252402 4.237441 2.839942 2.832612
12 H 4.898327 4.052913 2.650731 2.193282 3.498676
13 H 6.349896 5.936335 4.645059 3.528341 4.170497
14 C 1.498743 2.565986 3.846155 4.365861 3.819088
15 H 2.193282 3.498676 4.647808 4.898327 4.052913
16 C 2.540165 3.075579 4.476095 5.300191 4.994800
17 H 2.839942 2.832612 4.197280 5.261501 5.252402
18 H 3.528341 4.170497 5.569399 6.349896 5.936335
19 C 1.422669 2.437642 2.805918 2.454544 1.403364
20 H 2.181276 3.434857 3.904704 3.445532 2.166603
6 7 8 9 10
6 H 0.000000
7 H 2.482689 0.000000
8 H 5.015639 4.351096 0.000000
9 C 4.682418 2.709035 2.801439 0.000000
10 C 5.932734 4.052405 2.795222 1.343372 0.000000
11 H 6.280847 4.734100 2.183061 2.142535 1.096840
12 H 4.717351 2.372442 3.875154 1.100926 2.111780
13 H 6.810061 4.712520 3.854811 2.128426 1.096293
14 C 2.801439 4.730051 4.682418 5.864262 6.769225
15 H 3.875154 5.619688 4.717351 6.377668 7.117904
16 C 2.795222 5.150511 5.932734 6.769225 7.801574
17 H 2.183061 4.662858 6.280847 6.651376 7.801647
18 H 3.854811 6.242420 6.810061 7.830886 8.825452
19 C 3.439138 3.904704 2.165002 3.846155 4.476095
20 H 4.351096 5.003492 2.482689 4.730051 5.150511
11 12 13 14 15
11 H 0.000000
12 H 3.107495 0.000000
13 H 1.863558 2.447646 0.000000
14 C 6.651376 6.377668 7.830886 0.000000
15 H 6.831680 7.027361 8.207260 1.100926 0.000000
16 C 7.801647 7.117904 8.825452 1.343372 2.111780
17 H 7.954430 6.831680 8.764805 2.142535 3.107495
18 H 8.764805 8.207260 9.864906 2.128426 2.447646
19 C 4.197280 4.647808 5.569399 2.517630 2.650731
20 H 4.662858 5.619688 6.242420 2.709035 2.372442
16 17 18 19 20
16 C 0.000000
17 H 1.096840 0.000000
18 H 1.096293 1.863558 0.000000
19 C 3.785953 4.237441 4.645059 0.000000
20 H 4.052405 4.734100 4.712520 1.098792 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 9.36D-04
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.268076 1.408626 0.000000
2 6 0 -1.066886 0.921533 0.000000
3 6 0 -1.326212 -0.457662 0.000000
4 6 0 -0.268076 -1.408626 0.000000
5 6 0 1.066886 -0.921533 0.000000
6 1 0 -1.907748 1.627776 0.000000
7 1 0 -2.366230 -0.812212 0.000000
8 1 0 1.907748 -1.627776 0.000000
9 6 0 -0.603540 -2.869343 0.000000
10 6 0 0.268076 -3.891564 0.000000
11 1 0 1.354327 -3.739524 0.000000
12 1 0 -1.683290 -3.084232 0.000000
13 1 0 -0.077886 -4.931838 0.000000
14 6 0 0.603540 2.869343 0.000000
15 1 0 1.683290 3.084232 0.000000
16 6 0 -0.268076 3.891564 0.000000
17 1 0 -1.354327 3.739524 0.000000
18 1 0 0.077886 4.931838 0.000000
19 6 0 1.326212 0.457662 0.000000
20 1 0 2.366230 0.812212 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6197261 0.6852470 0.5967332
Leave Link 202 at Mon Sep 1 16:54:27 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 25 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of BG symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 25 symmetry adapted cartesian basis functions of BU symmetry.
There are 25 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of BG symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 25 symmetry adapted basis functions of BU symmetry.
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 35 beta electrons
nuclear repulsion energy 445.8562440444 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= 20 NActive= 20 NUniq= 10 SFac= 4.00D+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.
Leave Link 301 at Mon Sep 1 16:54:27 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/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.
One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 1.82D-01 NBF= 25 5 5 25
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25
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= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
Leave Link 302 at Mon Sep 1 16:54:27 2014, MaxMem= 131072000 cpu: 0.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Sep 1 16:54:27 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l401.exe)
Initial guess from the checkpoint file: "PhCCCC.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000331 Ang= 0.04 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG)
(BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU)
(BU) (BU) (BU) (BU) (BU)
The electronic state of the initial guess is 1-AG.
Generating alternative initial guess.
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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= -382.206442709133
Leave Link 401 at Mon Sep 1 16:54:28 2014, MaxMem= 131072000 cpu: 0.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=2592849.
IVT= 30362 IEndB= 30362 NGot= 131072000 MDV= 130530974
LenX= 130530974 LenY= 130526933
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -382.307706865903
DIIS: error= 1.92D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.307706865903 IErMin= 1 ErrMin= 1.92D-03
ErrMax= 1.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.192 Goal= None Shift= 0.000
GapD= 0.192 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
RMSDP=5.70D-04 MaxDP=5.34D-03 OVMax= 4.82D-03
Cycle 2 Pass 0 IDiag 1:
E= -382.308209687219 Delta-E= -0.000502821316 Rises=F Damp=F
DIIS: error= 4.20D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.308209687219 IErMin= 2 ErrMin= 4.20D-04
ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-06 BMatP= 2.67D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03
Coeff-Com: -0.223D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.222D-01 0.102D+01
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.61D-04 MaxDP=3.65D-03 DE=-5.03D-04 OVMax= 2.26D-03
Cycle 3 Pass 0 IDiag 1:
E= -382.308189241298 Delta-E= 0.000020445921 Rises=F Damp=F
DIIS: error= 7.79D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -382.308209687219 IErMin= 2 ErrMin= 4.20D-04
ErrMax= 7.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 8.48D-06
IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01
Coeff-Com: -0.448D-01 0.676D+00 0.369D+00
Coeff-En: 0.000D+00 0.712D+00 0.288D+00
Coeff: -0.118D-01 0.703D+00 0.309D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=9.04D-05 MaxDP=2.24D-03 DE= 2.04D-05 OVMax= 1.75D-03
Cycle 4 Pass 0 IDiag 1:
E= -382.308221292277 Delta-E= -0.000032050979 Rises=F Damp=F
DIIS: error= 7.80D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.308221292277 IErMin= 4 ErrMin= 7.80D-05
ErrMax= 7.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 8.48D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-01 0.182D+00 0.171D-01 0.816D+00
Coeff: -0.145D-01 0.182D+00 0.171D-01 0.816D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.16D-05 MaxDP=1.78D-04 DE=-3.21D-05 OVMax= 1.97D-04
Cycle 5 Pass 0 IDiag 1:
E= -382.308221638442 Delta-E= -0.000000346164 Rises=F Damp=F
DIIS: error= 1.67D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.308221638442 IErMin= 5 ErrMin= 1.67D-05
ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 2.96D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.915D-03-0.536D-02-0.460D-01 0.431D+00 0.621D+00
Coeff: -0.915D-03-0.536D-02-0.460D-01 0.431D+00 0.621D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=2.86D-06 MaxDP=4.55D-05 DE=-3.46D-07 OVMax= 4.81D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -382.308239813893 Delta-E= -0.000018175451 Rises=F Damp=F
DIIS: error= 4.66D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.308239813893 IErMin= 1 ErrMin= 4.66D-06
ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-10 BMatP= 8.37D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=2.86D-06 MaxDP=4.55D-05 DE=-1.82D-05 OVMax= 5.84D-06
Cycle 7 Pass 1 IDiag 1:
E= -382.308239815261 Delta-E= -0.000000001368 Rises=F Damp=F
DIIS: error= 1.49D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.308239815261 IErMin= 2 ErrMin= 1.49D-06
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 8.37D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.205D+00 0.795D+00
Coeff: 0.205D+00 0.795D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=4.57D-07 MaxDP=7.73D-06 DE=-1.37D-09 OVMax= 4.15D-06
Cycle 8 Pass 1 IDiag 1:
E= -382.308239815290 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 1.57D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.308239815290 IErMin= 2 ErrMin= 1.49D-06
ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D-01 0.488D+00 0.500D+00
Coeff: 0.116D-01 0.488D+00 0.500D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=2.40D-07 MaxDP=5.09D-06 DE=-2.86D-11 OVMax= 3.59D-06
Cycle 9 Pass 1 IDiag 1:
E= -382.308239815432 Delta-E= -0.000000000143 Rises=F Damp=F
DIIS: error= 3.84D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.308239815432 IErMin= 4 ErrMin= 3.84D-07
ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-12 BMatP= 1.23D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.767D-02 0.213D+00 0.262D+00 0.532D+00
Coeff: -0.767D-02 0.213D+00 0.262D+00 0.532D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=6.43D-08 MaxDP=1.41D-06 DE=-1.43D-10 OVMax= 1.39D-06
Cycle 10 Pass 1 IDiag 1:
E= -382.308239815439 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 1.08D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.308239815439 IErMin= 5 ErrMin= 1.08D-07
ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-13 BMatP= 5.45D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.428D-02 0.589D-01 0.781D-01 0.290D+00 0.578D+00
Coeff: -0.428D-02 0.589D-01 0.781D-01 0.290D+00 0.578D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.78D-08 MaxDP=3.25D-07 DE=-6.59D-12 OVMax= 2.82D-07
Cycle 11 Pass 1 IDiag 1:
E= -382.308239815438 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 1.71D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin= -382.308239815439 IErMin= 6 ErrMin= 1.71D-08
ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 5.73D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.142D-02 0.107D-01 0.142D-01 0.915D-01 0.255D+00 0.630D+00
Coeff: -0.142D-02 0.107D-01 0.142D-01 0.915D-01 0.255D+00 0.630D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=3.58D-09 MaxDP=3.66D-08 DE= 9.09D-13 OVMax= 2.58D-08
SCF Done: E(RB3LYP) = -382.308239815 A.U. after 11 cycles
NFock= 11 Conv=0.36D-08 -V/T= 2.0172
KE= 3.758429907278D+02 PE=-1.776332173221D+03 EE= 5.723246986334D+02
Leave Link 502 at Mon Sep 1 16:54:32 2014, MaxMem= 131072000 cpu: 4.4
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Sep 1 16:54:32 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Sep 1 16:54:32 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Leave Link 703 at Mon Sep 1 16:54:34 2014, MaxMem= 131072000 cpu: 1.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l716.exe)
Dipole =-8.88178420D-15-2.10942375D-14-6.37090954D-32
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001212430 0.000000000 -0.000911537
2 6 0.001493439 0.000000000 0.000294051
3 6 -0.001304510 0.000000000 -0.000941843
4 6 0.001212430 0.000000000 0.000911537
5 6 -0.001493439 0.000000000 -0.000294051
6 1 0.000254212 0.000000000 -0.000411381
7 1 0.000476932 0.000000000 -0.000133710
8 1 -0.000254212 0.000000000 0.000411381
9 6 -0.001981422 0.000000000 0.000565714
10 6 0.000596067 0.000000000 -0.000703613
11 1 0.000318406 0.000000000 0.000800232
12 1 0.000555196 0.000000000 -0.000353837
13 1 0.000153404 0.000000000 -0.000359425
14 6 0.001981422 0.000000000 -0.000565714
15 1 -0.000555196 0.000000000 0.000353837
16 6 -0.000596067 0.000000000 0.000703613
17 1 -0.000318406 0.000000000 -0.000800232
18 1 -0.000153404 0.000000000 0.000359425
19 6 0.001304510 0.000000000 0.000941843
20 1 -0.000476932 0.000000000 0.000133710
-------------------------------------------------------------------
Cartesian Forces: Max 0.001981422 RMS 0.000685810
Leave Link 716 at Mon Sep 1 16:54:34 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001093227 RMS 0.000387990
Search for a local minimum.
Step number 3 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .38799D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -9.53D-04 DEPred=-8.39D-04 R= 1.13D+00
TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 8.4853D-01 2.1713D-01
Trust test= 1.13D+00 RLast= 7.24D-02 DXMaxT set to 5.05D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00953 0.00953 0.01873 0.01936 0.01940
Eigenvalues --- 0.01940 0.02216 0.02216 0.02216 0.02323
Eigenvalues --- 0.02384 0.02405 0.02430 0.02844 0.02844
Eigenvalues --- 0.02844 0.02844 0.15581 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16038 0.16258 0.21858 0.22000 0.22238
Eigenvalues --- 0.22956 0.24433 0.25000 0.25479 0.33127
Eigenvalues --- 0.33293 0.33808 0.33871 0.33908 0.34116
Eigenvalues --- 0.34130 0.34166 0.34250 0.36823 0.37230
Eigenvalues --- 0.38297 0.42918 0.44750 0.47041 0.48224
Eigenvalues --- 0.49645 0.50602 0.56554 0.58744
RFO step: Lambda=-5.14873413D-05 EMin= 9.53087376D-03
Quartic linear search produced a step of 0.00124.
Iteration 1 RMS(Cart)= 0.00225699 RMS(Int)= 0.00000272
Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 7.71D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 7.23D-12 for atom 18.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.68540 -0.00013 -0.00001 -0.00043 -0.00044 2.68495
R2 2.83221 -0.00034 -0.00004 -0.00175 -0.00179 2.83043
R3 2.68845 -0.00055 0.00000 -0.00102 -0.00102 2.68743
R4 2.65197 -0.00078 -0.00001 -0.00192 -0.00193 2.65004
R5 2.07511 -0.00044 0.00001 -0.00110 -0.00109 2.07402
R6 2.68845 -0.00055 0.00000 -0.00102 -0.00102 2.68743
R7 2.07642 -0.00012 0.00000 -0.00030 -0.00030 2.07611
R8 2.68540 -0.00013 -0.00001 -0.00043 -0.00044 2.68495
R9 2.83221 -0.00034 -0.00004 -0.00175 -0.00179 2.83043
R10 2.07511 -0.00044 0.00001 -0.00110 -0.00109 2.07402
R11 2.65197 -0.00078 -0.00001 -0.00192 -0.00193 2.65004
R12 2.53861 0.00109 -0.00001 0.00180 0.00180 2.54040
R13 2.08045 -0.00041 0.00000 -0.00117 -0.00117 2.07928
R14 2.07273 -0.00073 0.00001 -0.00198 -0.00197 2.07076
R15 2.07169 -0.00009 -0.00001 -0.00029 -0.00030 2.07140
R16 2.08045 -0.00041 0.00000 -0.00117 -0.00117 2.07928
R17 2.53861 0.00109 -0.00001 0.00180 0.00180 2.54040
R18 2.07273 -0.00073 0.00001 -0.00198 -0.00197 2.07076
R19 2.07169 -0.00009 -0.00001 -0.00029 -0.00030 2.07140
R20 2.07642 -0.00012 0.00000 -0.00030 -0.00030 2.07611
A1 2.14640 0.00034 -0.00001 0.00118 0.00117 2.14757
A2 2.05962 -0.00089 0.00001 -0.00360 -0.00360 2.05603
A3 2.07716 0.00055 0.00001 0.00242 0.00243 2.07959
A4 2.10652 0.00065 0.00000 0.00281 0.00281 2.10933
A5 2.09313 -0.00054 -0.00001 -0.00286 -0.00287 2.09026
A6 2.08354 -0.00011 0.00001 0.00005 0.00006 2.08360
A7 2.11704 0.00024 -0.00001 0.00079 0.00078 2.11783
A8 2.08521 0.00038 0.00001 0.00283 0.00283 2.08804
A9 2.08094 -0.00062 0.00000 -0.00362 -0.00362 2.07732
A10 2.05962 -0.00089 0.00001 -0.00360 -0.00360 2.05603
A11 2.07716 0.00055 0.00001 0.00242 0.00243 2.07959
A12 2.14640 0.00034 -0.00001 0.00118 0.00117 2.14757
A13 2.09313 -0.00054 -0.00001 -0.00286 -0.00287 2.09026
A14 2.10652 0.00065 0.00000 0.00281 0.00281 2.10933
A15 2.08354 -0.00011 0.00001 0.00005 0.00006 2.08360
A16 2.20981 0.00000 -0.00003 -0.00057 -0.00060 2.20921
A17 1.99299 0.00054 0.00001 0.00356 0.00357 1.99656
A18 2.08039 -0.00054 0.00002 -0.00299 -0.00297 2.07741
A19 2.13777 0.00034 0.00001 0.00238 0.00239 2.14016
A20 2.11449 0.00023 -0.00001 0.00128 0.00128 2.11577
A21 2.03092 -0.00057 0.00000 -0.00366 -0.00367 2.02726
A22 1.99299 0.00054 0.00001 0.00356 0.00357 1.99656
A23 2.20981 0.00000 -0.00003 -0.00057 -0.00060 2.20921
A24 2.08039 -0.00054 0.00002 -0.00299 -0.00297 2.07741
A25 2.13777 0.00034 0.00001 0.00238 0.00239 2.14016
A26 2.11449 0.00023 -0.00001 0.00128 0.00128 2.11577
A27 2.03092 -0.00057 0.00000 -0.00366 -0.00367 2.02726
A28 2.11704 0.00024 -0.00001 0.00079 0.00078 2.11783
A29 2.08094 -0.00062 0.00000 -0.00362 -0.00362 2.07732
A30 2.08521 0.00038 0.00001 0.00283 0.00283 2.08804
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.001093 0.000450 NO
RMS Force 0.000388 0.000300 NO
Maximum Displacement 0.007711 0.001800 NO
RMS Displacement 0.002256 0.001200 NO
Predicted change in Energy=-2.575420D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Sep 1 16:54:34 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.075669 0.000000 0.027130
2 6 0 -0.004435 0.000000 1.446158
3 6 0 1.233966 0.000000 2.104127
4 6 0 2.457096 0.000000 1.378592
5 6 0 2.385861 0.000000 -0.040436
6 1 0 -0.928670 0.000000 2.038065
7 1 0 1.265674 0.000000 3.202301
8 1 0 3.310097 0.000000 -0.632343
9 6 0 3.751959 0.000000 2.131404
10 6 0 4.987126 0.000000 1.600773
11 1 0 5.165601 0.000000 0.519608
12 1 0 3.641177 0.000000 3.226122
13 1 0 5.879208 0.000000 2.237722
14 6 0 -1.370532 0.000000 -0.725682
15 1 0 -1.259750 0.000000 -1.820399
16 6 0 -2.605699 0.000000 -0.195050
17 1 0 -2.784174 0.000000 0.886114
18 1 0 -3.497782 0.000000 -0.832000
19 6 0 1.147461 0.000000 -0.698405
20 1 0 1.115753 0.000000 -1.796579
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.420815 0.000000
3 C 2.455414 1.402340 0.000000
4 C 2.870775 2.462458 1.422129 0.000000
5 C 2.462458 2.814867 2.434341 1.420815 0.000000
6 H 2.184369 1.097527 2.163644 3.449394 3.912325
7 H 3.446870 2.167306 1.098632 2.178394 3.430767
8 H 3.449394 3.912325 3.434907 2.184369 1.097527
9 C 4.367918 3.818384 2.518141 1.497797 2.565758
10 C 5.301721 4.993954 3.786763 2.539766 3.075734
11 H 5.264356 5.252405 4.238922 2.841452 2.835596
12 H 4.903926 4.056939 2.655850 2.194405 3.499460
13 H 6.351951 5.936651 4.647164 3.528308 4.170549
14 C 1.497797 2.565758 3.845937 4.367918 3.818384
15 H 2.194405 3.499460 4.649788 4.903926 4.056939
16 C 2.539766 3.075734 4.475404 5.301721 4.993954
17 H 2.841452 2.835596 4.198691 5.264356 5.252405
18 H 3.528308 4.170549 5.568687 6.351951 5.936651
19 C 1.422129 2.434341 2.803866 2.455414 1.402340
20 H 2.178394 3.430767 3.902497 3.446870 2.167306
6 7 8 9 10
6 H 0.000000
7 H 2.484068 0.000000
8 H 5.009813 4.345591 0.000000
9 C 4.681560 2.707108 2.798847 0.000000
10 C 5.931936 4.051431 2.792710 1.344324 0.000000
11 H 6.280593 4.733526 2.184007 2.143892 1.095797
12 H 4.721756 2.375623 3.872643 1.100308 2.110293
13 H 6.810805 4.713291 3.851962 2.129904 1.096137
14 C 2.798847 4.730607 4.681560 5.865395 6.769949
15 H 3.872643 5.621858 4.721756 6.382318 7.122351
16 C 2.792710 5.150682 5.931936 6.769949 7.802305
17 H 2.184007 4.665404 6.280593 6.653705 7.804091
18 H 3.851962 6.242283 6.810805 7.832018 8.826779
19 C 3.434907 3.902497 2.163644 3.845937 4.475404
20 H 4.345591 5.001128 2.484068 4.730607 5.150682
11 12 13 14 15
11 H 0.000000
12 H 3.106297 0.000000
13 H 1.860417 2.446572 0.000000
14 C 6.653705 6.382318 7.832018 0.000000
15 H 6.838185 7.034662 8.211765 1.100308 0.000000
16 C 7.804091 7.122351 8.826779 1.344324 2.110293
17 H 7.958219 6.838185 8.768184 2.143892 3.106297
18 H 8.768184 8.211765 9.866668 2.129904 2.446572
19 C 4.198691 4.649788 5.568687 2.518141 2.655850
20 H 4.665404 5.621858 6.242283 2.707108 2.375623
16 17 18 19 20
16 C 0.000000
17 H 1.095797 0.000000
18 H 1.096137 1.860417 0.000000
19 C 3.786763 4.238922 4.647164 0.000000
20 H 4.051431 4.733526 4.713291 1.098632 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 4.42D-04
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.269394 1.409881 0.000000
2 6 0 -1.064541 0.920664 0.000000
3 6 0 -1.325279 -0.457223 0.000000
4 6 0 -0.269394 -1.409881 0.000000
5 6 0 1.064541 -0.920664 0.000000
6 1 0 -1.904102 1.627560 0.000000
7 1 0 -2.364552 -0.813460 0.000000
8 1 0 1.904102 -1.627560 0.000000
9 6 0 -0.603943 -2.869838 0.000000
10 6 0 0.269394 -3.891840 0.000000
11 1 0 1.354810 -3.741364 0.000000
12 1 0 -1.682208 -3.088979 0.000000
13 1 0 -0.074065 -4.932778 0.000000
14 6 0 0.603943 2.869838 0.000000
15 1 0 1.682208 3.088979 0.000000
16 6 0 -0.269394 3.891840 0.000000
17 1 0 -1.354810 3.741364 0.000000
18 1 0 0.074065 4.932778 0.000000
19 6 0 1.325279 0.457223 0.000000
20 1 0 2.364552 0.813460 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6274632 0.6850019 0.5966762
Leave Link 202 at Mon Sep 1 16:54:34 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 25 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of BG symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 25 symmetry adapted cartesian basis functions of BU symmetry.
There are 25 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of BG symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 25 symmetry adapted basis functions of BU symmetry.
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 35 beta electrons
nuclear repulsion energy 445.9276797470 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= 20 NActive= 20 NUniq= 10 SFac= 4.00D+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.
Leave Link 301 at Mon Sep 1 16:54:34 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/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.
One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25
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= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
Leave Link 302 at Mon Sep 1 16:54:35 2014, MaxMem= 131072000 cpu: 0.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Sep 1 16:54:35 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l401.exe)
Initial guess from the checkpoint file: "PhCCCC.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 -0.000074 Ang= -0.01 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG)
(BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU)
(BU) (BU) (BU) (BU) (BU)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Mon Sep 1 16:54:35 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=2592849.
IVT= 30362 IEndB= 30362 NGot= 131072000 MDV= 130530974
LenX= 130530974 LenY= 130526933
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -382.308261422058
DIIS: error= 1.31D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.308261422058 IErMin= 1 ErrMin= 1.31D-04
ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 2.25D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=5.33D-05 MaxDP=5.06D-04 OVMax= 7.08D-04
Cycle 2 Pass 1 IDiag 1:
E= -382.308265597562 Delta-E= -0.000004175504 Rises=F Damp=F
DIIS: error= 4.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.308265597562 IErMin= 2 ErrMin= 4.44D-05
ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-08 BMatP= 2.25D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.239D-01 0.102D+01
Coeff: -0.239D-01 0.102D+01
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.49D-05 MaxDP=3.20D-04 DE=-4.18D-06 OVMax= 2.27D-04
Cycle 3 Pass 1 IDiag 1:
E= -382.308265456987 Delta-E= 0.000000140575 Rises=F Damp=F
DIIS: error= 7.43D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -382.308265597562 IErMin= 2 ErrMin= 4.44D-05
ErrMax= 7.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 6.80D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.370D-01 0.658D+00 0.379D+00
Coeff: -0.370D-01 0.658D+00 0.379D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=9.42D-06 MaxDP=2.39D-04 DE= 1.41D-07 OVMax= 2.13D-04
Cycle 4 Pass 1 IDiag 1:
E= -382.308265695953 Delta-E= -0.000000238966 Rises=F Damp=F
DIIS: error= 7.08D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.308265695953 IErMin= 4 ErrMin= 7.08D-06
ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 6.80D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.141D-01 0.218D+00 0.165D+00 0.631D+00
Coeff: -0.141D-01 0.218D+00 0.165D+00 0.631D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.02D-06 MaxDP=1.59D-05 DE=-2.39D-07 OVMax= 7.67D-06
Cycle 5 Pass 1 IDiag 1:
E= -382.308265698211 Delta-E= -0.000000002258 Rises=F Damp=F
DIIS: error= 1.58D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.308265698211 IErMin= 5 ErrMin= 1.58D-06
ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-11 BMatP= 1.91D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.119D-02 0.764D-02 0.266D-01 0.194D+00 0.773D+00
Coeff: -0.119D-02 0.764D-02 0.266D-01 0.194D+00 0.773D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=2.89D-07 MaxDP=2.78D-06 DE=-2.26D-09 OVMax= 2.91D-06
Cycle 6 Pass 1 IDiag 1:
E= -382.308265698346 Delta-E= -0.000000000136 Rises=F Damp=F
DIIS: error= 3.78D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.308265698346 IErMin= 6 ErrMin= 3.78D-07
ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-12 BMatP= 9.45D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-04-0.461D-02 0.597D-02 0.578D-01 0.332D+00 0.609D+00
Coeff: 0.191D-04-0.461D-02 0.597D-02 0.578D-01 0.332D+00 0.609D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=7.08D-08 MaxDP=1.13D-06 DE=-1.36D-10 OVMax= 1.00D-06
Cycle 7 Pass 1 IDiag 1:
E= -382.308265698359 Delta-E= -0.000000000013 Rises=F Damp=F
DIIS: error= 9.64D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.308265698359 IErMin= 7 ErrMin= 9.64D-08
ErrMax= 9.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-13 BMatP= 7.23D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-03-0.276D-02 0.801D-03 0.109D-01 0.924D-01 0.280D+00
Coeff-Com: 0.618D+00
Coeff: 0.102D-03-0.276D-02 0.801D-03 0.109D-01 0.924D-01 0.280D+00
Coeff: 0.618D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.76D-08 MaxDP=2.58D-07 DE=-1.27D-11 OVMax= 2.16D-07
Cycle 8 Pass 1 IDiag 1:
E= -382.308265698355 Delta-E= 0.000000000004 Rises=F Damp=F
DIIS: error= 1.41D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 7 EnMin= -382.308265698359 IErMin= 8 ErrMin= 1.41D-08
ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 6.17D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.236D-04-0.332D-03-0.157D-03-0.205D-02-0.281D-02 0.299D-01
Coeff-Com: 0.161D+00 0.814D+00
Coeff: 0.236D-04-0.332D-03-0.157D-03-0.205D-02-0.281D-02 0.299D-01
Coeff: 0.161D+00 0.814D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=3.58D-09 MaxDP=4.33D-08 DE= 4.32D-12 OVMax= 2.23D-08
SCF Done: E(RB3LYP) = -382.308265698 A.U. after 8 cycles
NFock= 8 Conv=0.36D-08 -V/T= 2.0172
KE= 3.758490161870D+02 PE=-1.776471729207D+03 EE= 5.723867675747D+02
Leave Link 502 at Mon Sep 1 16:54:39 2014, MaxMem= 131072000 cpu: 4.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Sep 1 16:54:39 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Sep 1 16:54:39 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Leave Link 703 at Mon Sep 1 16:54:41 2014, MaxMem= 131072000 cpu: 1.4
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l716.exe)
Dipole = 8.88178420D-16-7.10542736D-15 4.40174916D-31
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000337880 0.000000000 -0.000257567
2 6 0.000123435 0.000000000 0.000332547
3 6 -0.000350302 0.000000000 0.000013791
4 6 0.000337880 0.000000000 0.000257567
5 6 -0.000123435 0.000000000 -0.000332547
6 1 -0.000050879 0.000000000 0.000049347
7 1 -0.000024841 0.000000000 0.000022767
8 1 0.000050879 0.000000000 -0.000049347
9 6 -0.000094751 0.000000000 -0.000253414
10 6 -0.000211536 0.000000000 0.000216921
11 1 0.000079182 0.000000000 -0.000124615
12 1 0.000095723 0.000000000 0.000089006
13 1 0.000070075 0.000000000 0.000019933
14 6 0.000094751 0.000000000 0.000253414
15 1 -0.000095723 0.000000000 -0.000089006
16 6 0.000211536 0.000000000 -0.000216921
17 1 -0.000079182 0.000000000 0.000124615
18 1 -0.000070075 0.000000000 -0.000019933
19 6 0.000350302 0.000000000 -0.000013791
20 1 0.000024841 0.000000000 -0.000022767
-------------------------------------------------------------------
Cartesian Forces: Max 0.000350302 RMS 0.000146581
Leave Link 716 at Mon Sep 1 16:54:41 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000310258 RMS 0.000081801
Search for a local minimum.
Step number 4 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .81801D-04 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -2.59D-05 DEPred=-2.58D-05 R= 1.00D+00
TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 8.4853D-01 4.6249D-02
Trust test= 1.00D+00 RLast= 1.54D-02 DXMaxT set to 5.05D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01937
Eigenvalues --- 0.01937 0.02216 0.02216 0.02216 0.02323
Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844
Eigenvalues --- 0.02844 0.02844 0.14174 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008
Eigenvalues --- 0.16217 0.16406 0.22000 0.22066 0.22431
Eigenvalues --- 0.22954 0.23613 0.25000 0.25600 0.33293
Eigenvalues --- 0.33381 0.33871 0.33873 0.33908 0.34108
Eigenvalues --- 0.34130 0.34153 0.34250 0.37230 0.37338
Eigenvalues --- 0.38732 0.42902 0.44761 0.46228 0.48786
Eigenvalues --- 0.49643 0.52269 0.56554 0.60036
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-9.79936572D-07.
NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.59D-05 SmlDif= 1.00D-05
RMS Error= 0.1379705829D-03 NUsed= 2 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs: 1.01008 -0.01008
Iteration 1 RMS(Cart)= 0.00040485 RMS(Int)= 0.00000012
Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.84D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 4.59D-12 for atom 18.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.68495 0.00030 0.00000 0.00064 0.00064 2.68559
R2 2.83043 -0.00008 -0.00002 -0.00034 -0.00036 2.83007
R3 2.68743 0.00031 -0.00001 0.00061 0.00060 2.68804
R4 2.65004 -0.00011 -0.00002 -0.00030 -0.00031 2.64972
R5 2.07402 0.00007 -0.00001 0.00019 0.00018 2.07420
R6 2.68743 0.00031 -0.00001 0.00061 0.00060 2.68804
R7 2.07611 0.00002 0.00000 0.00006 0.00006 2.07617
R8 2.68495 0.00030 0.00000 0.00064 0.00064 2.68559
R9 2.83043 -0.00008 -0.00002 -0.00034 -0.00036 2.83007
R10 2.07402 0.00007 -0.00001 0.00019 0.00018 2.07420
R11 2.65004 -0.00011 -0.00002 -0.00030 -0.00031 2.64972
R12 2.54040 -0.00009 0.00002 -0.00012 -0.00011 2.54030
R13 2.07928 0.00008 -0.00001 0.00020 0.00019 2.07947
R14 2.07076 0.00014 -0.00002 0.00039 0.00037 2.07112
R15 2.07140 0.00007 0.00000 0.00018 0.00017 2.07157
R16 2.07928 0.00008 -0.00001 0.00020 0.00019 2.07947
R17 2.54040 -0.00009 0.00002 -0.00012 -0.00011 2.54030
R18 2.07076 0.00014 -0.00002 0.00039 0.00037 2.07112
R19 2.07140 0.00007 0.00000 0.00018 0.00017 2.07157
R20 2.07611 0.00002 0.00000 0.00006 0.00006 2.07617
A1 2.14757 -0.00004 0.00001 -0.00015 -0.00013 2.14744
A2 2.05603 -0.00002 -0.00004 -0.00018 -0.00022 2.05581
A3 2.07959 0.00006 0.00002 0.00033 0.00035 2.07994
A4 2.10933 -0.00002 0.00003 -0.00001 0.00002 2.10935
A5 2.09026 0.00003 -0.00003 0.00006 0.00003 2.09029
A6 2.08360 -0.00001 0.00000 -0.00005 -0.00005 2.08355
A7 2.11783 0.00004 0.00001 0.00019 0.00020 2.11802
A8 2.08804 -0.00004 0.00003 -0.00015 -0.00012 2.08792
A9 2.07732 0.00000 -0.00004 -0.00004 -0.00007 2.07725
A10 2.05603 -0.00002 -0.00004 -0.00018 -0.00022 2.05581
A11 2.07959 0.00006 0.00002 0.00033 0.00035 2.07994
A12 2.14757 -0.00004 0.00001 -0.00015 -0.00013 2.14744
A13 2.09026 0.00003 -0.00003 0.00006 0.00003 2.09029
A14 2.10933 -0.00002 0.00003 -0.00001 0.00002 2.10935
A15 2.08360 -0.00001 0.00000 -0.00005 -0.00005 2.08355
A16 2.20921 0.00008 -0.00001 0.00027 0.00026 2.20947
A17 1.99656 0.00007 0.00004 0.00065 0.00068 1.99725
A18 2.07741 -0.00015 -0.00003 -0.00092 -0.00095 2.07647
A19 2.14016 0.00006 0.00002 0.00041 0.00043 2.14059
A20 2.11577 0.00000 0.00001 0.00005 0.00007 2.11583
A21 2.02726 -0.00006 -0.00004 -0.00046 -0.00050 2.02676
A22 1.99656 0.00007 0.00004 0.00065 0.00068 1.99725
A23 2.20921 0.00008 -0.00001 0.00027 0.00026 2.20947
A24 2.07741 -0.00015 -0.00003 -0.00092 -0.00095 2.07647
A25 2.14016 0.00006 0.00002 0.00041 0.00043 2.14059
A26 2.11577 0.00000 0.00001 0.00005 0.00007 2.11583
A27 2.02726 -0.00006 -0.00004 -0.00046 -0.00050 2.02676
A28 2.11783 0.00004 0.00001 0.00019 0.00020 2.11802
A29 2.07732 0.00000 -0.00004 -0.00004 -0.00007 2.07725
A30 2.08804 -0.00004 0.00003 -0.00015 -0.00012 2.08792
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.000310 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.001838 0.001800 NO
RMS Displacement 0.000405 0.001200 YES
Predicted change in Energy=-8.566179D-07
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Sep 1 16:54:41 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.075815 0.000000 0.026938
2 6 0 -0.004560 0.000000 1.446304
3 6 0 1.233681 0.000000 2.104219
4 6 0 2.457242 0.000000 1.378784
5 6 0 2.385986 0.000000 -0.040582
6 1 0 -0.928854 0.000000 2.038291
7 1 0 1.265234 0.000000 3.202428
8 1 0 3.310281 0.000000 -0.632569
9 6 0 3.752043 0.000000 2.131324
10 6 0 4.987224 0.000000 1.600869
11 1 0 5.166334 0.000000 0.519613
12 1 0 3.642150 0.000000 3.226230
13 1 0 5.879343 0.000000 2.237924
14 6 0 -1.370616 0.000000 -0.725602
15 1 0 -1.260723 0.000000 -1.820508
16 6 0 -2.605797 0.000000 -0.195146
17 1 0 -2.784907 0.000000 0.886109
18 1 0 -3.497916 0.000000 -0.832202
19 6 0 1.147746 0.000000 -0.698497
20 1 0 1.116193 0.000000 -1.796706
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421154 0.000000
3 C 2.455580 1.402174 0.000000
4 C 2.871213 2.462727 1.422448 0.000000
5 C 2.462727 2.815234 2.434744 1.421154 0.000000
6 H 2.184769 1.097619 2.163539 3.449723 3.912784
7 H 3.447049 2.167105 1.098662 2.178660 3.431210
8 H 3.449723 3.912784 3.435444 2.184769 1.097619
9 C 4.368173 3.818549 2.518508 1.497607 2.565791
10 C 5.302039 4.994176 3.787143 2.539711 3.075841
11 H 5.265249 5.253275 4.239899 2.842069 2.836221
12 H 4.904970 4.057909 2.656997 2.194781 3.500001
13 H 6.352351 5.936916 4.647586 3.528300 4.170747
14 C 1.497607 2.565791 3.845809 4.368173 3.818549
15 H 2.194781 3.500001 4.650325 4.904970 4.057909
16 C 2.539711 3.075841 4.475340 5.302039 4.994176
17 H 2.842069 2.836221 4.199147 5.265249 5.253275
18 H 3.528300 4.170747 5.568714 6.352351 5.936916
19 C 1.422448 2.434744 2.804033 2.455580 1.402174
20 H 2.178660 3.431210 3.902694 3.447049 2.167105
6 7 8 9 10
6 H 0.000000
7 H 2.483794 0.000000
8 H 5.010365 4.346196 0.000000
9 C 4.681821 2.707671 2.798975 0.000000
10 C 5.932227 4.051939 2.792917 1.344268 0.000000
11 H 6.281536 4.734562 2.184595 2.144256 1.095990
12 H 4.722846 2.377035 3.873043 1.100407 2.109745
13 H 6.811123 4.713839 3.852248 2.129970 1.096228
14 C 2.798975 4.730446 4.681821 5.865463 6.770125
15 H 3.873043 5.622307 4.722846 6.383165 7.123388
16 C 2.792917 5.150572 5.932227 6.770125 7.802541
17 H 2.184595 4.665723 6.281536 6.654493 7.804928
18 H 3.852248 6.242262 6.811123 7.832266 8.827086
19 C 3.435444 3.902694 2.163539 3.845809 4.475340
20 H 4.346196 5.001355 2.483794 4.730446 5.150572
11 12 13 14 15
11 H 0.000000
12 H 3.106270 0.000000
13 H 1.860370 2.445768 0.000000
14 C 6.654493 6.383165 7.832266 0.000000
15 H 6.839826 7.036172 8.212881 1.100407 0.000000
16 C 7.804928 7.123388 8.827086 1.344268 2.109745
17 H 7.959683 6.839826 8.769073 2.144256 3.106270
18 H 8.769073 8.212881 9.867050 2.129970 2.445768
19 C 4.199147 4.650325 5.568714 2.518508 2.656997
20 H 4.665723 5.622307 6.242262 2.707671 2.377035
16 17 18 19 20
16 C 0.000000
17 H 1.095990 0.000000
18 H 1.096228 1.860370 0.000000
19 C 3.787143 4.239899 4.647586 0.000000
20 H 4.051939 4.734562 4.713839 1.098662 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 5.41D-05
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.269481 1.410087 0.000000
2 6 0 -1.064752 0.920700 0.000000
3 6 0 -1.325434 -0.457029 0.000000
4 6 0 -0.269481 -1.410087 0.000000
5 6 0 1.064752 -0.920700 0.000000
6 1 0 -1.904435 1.627596 0.000000
7 1 0 -2.364772 -0.813167 0.000000
8 1 0 1.904435 -1.627596 0.000000
9 6 0 -0.603732 -2.869917 0.000000
10 6 0 0.269481 -3.891952 0.000000
11 1 0 1.355166 -3.742013 0.000000
12 1 0 -1.681904 -3.090004 0.000000
13 1 0 -0.074029 -4.932969 0.000000
14 6 0 0.603732 2.869917 0.000000
15 1 0 1.681904 3.090004 0.000000
16 6 0 -0.269481 3.891952 0.000000
17 1 0 -1.355166 3.742013 0.000000
18 1 0 0.074029 4.932969 0.000000
19 6 0 1.325434 0.457029 0.000000
20 1 0 2.364772 0.813167 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6264904 0.6849396 0.5966127
Leave Link 202 at Mon Sep 1 16:54:41 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 25 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of BG symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 25 symmetry adapted cartesian basis functions of BU symmetry.
There are 25 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of BG symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 25 symmetry adapted basis functions of BU symmetry.
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 35 beta electrons
nuclear repulsion energy 445.8993231326 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= 20 NActive= 20 NUniq= 10 SFac= 4.00D+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.
Leave Link 301 at Mon Sep 1 16:54:41 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/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.
One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25
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= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
Leave Link 302 at Mon Sep 1 16:54:42 2014, MaxMem= 131072000 cpu: 0.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Sep 1 16:54:42 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l401.exe)
Initial guess from the checkpoint file: "PhCCCC.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG)
(BG) (BG) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU)
(BU) (BU) (BU) (BU) (BU)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Mon Sep 1 16:54:42 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=2592849.
IVT= 30362 IEndB= 30362 NGot= 131072000 MDV= 130530974
LenX= 130530974 LenY= 130526933
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -382.308266396957
DIIS: error= 2.84D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.308266396957 IErMin= 1 ErrMin= 2.84D-05
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 8.74D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.13D-05 MaxDP=1.01D-04 OVMax= 1.63D-04
Cycle 2 Pass 1 IDiag 1:
E= -382.308266571207 Delta-E= -0.000000174249 Rises=F Damp=F
DIIS: error= 1.05D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.308266571207 IErMin= 2 ErrMin= 1.05D-05
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 8.74D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.496D-01 0.950D+00
Coeff: 0.496D-01 0.950D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=3.75D-06 MaxDP=7.30D-05 DE=-1.74D-07 OVMax= 3.69D-05
Cycle 3 Pass 1 IDiag 1:
E= -382.308266565486 Delta-E= 0.000000005721 Rises=F Damp=F
DIIS: error= 1.60D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -382.308266571207 IErMin= 2 ErrMin= 1.05D-05
ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 6.37D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.322D-01 0.591D+00 0.441D+00
Coeff: -0.322D-01 0.591D+00 0.441D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=2.38D-06 MaxDP=5.82D-05 DE= 5.72D-09 OVMax= 5.17D-05
Cycle 4 Pass 1 IDiag 1:
E= -382.308266579176 Delta-E= -0.000000013690 Rises=F Damp=F
DIIS: error= 3.00D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.308266579176 IErMin= 4 ErrMin= 3.00D-06
ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 6.37D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.202D-01 0.284D+00 0.255D+00 0.482D+00
Coeff: -0.202D-01 0.284D+00 0.255D+00 0.482D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=4.50D-07 MaxDP=9.09D-06 DE=-1.37D-08 OVMax= 7.12D-06
Cycle 5 Pass 1 IDiag 1:
E= -382.308266579671 Delta-E= -0.000000000495 Rises=F Damp=F
DIIS: error= 4.46D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.308266579671 IErMin= 5 ErrMin= 4.46D-07
ErrMax= 4.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 3.74D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.466D-02 0.497D-01 0.606D-01 0.173D+00 0.722D+00
Coeff: -0.466D-02 0.497D-01 0.606D-01 0.173D+00 0.722D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=9.09D-08 MaxDP=1.40D-06 DE=-4.95D-10 OVMax= 1.31D-06
Cycle 6 Pass 1 IDiag 1:
E= -382.308266579686 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 1.34D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.308266579686 IErMin= 6 ErrMin= 1.34D-07
ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.09D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.188D-03-0.459D-02 0.318D-02 0.276D-01 0.315D+00 0.659D+00
Coeff: -0.188D-03-0.459D-02 0.318D-02 0.276D-01 0.315D+00 0.659D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=3.07D-08 MaxDP=3.47D-07 DE=-1.50D-11 OVMax= 4.42D-07
Cycle 7 Pass 1 IDiag 1:
E= -382.308266579691 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 2.06D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.308266579691 IErMin= 7 ErrMin= 2.06D-08
ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-14 BMatP= 1.42D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.126D-03-0.394D-02-0.128D-02 0.389D-02 0.933D-01 0.253D+00
Coeff-Com: 0.655D+00
Coeff: 0.126D-03-0.394D-02-0.128D-02 0.389D-02 0.933D-01 0.253D+00
Coeff: 0.655D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=5.74D-09 MaxDP=6.25D-08 DE=-5.23D-12 OVMax= 3.00D-08
SCF Done: E(RB3LYP) = -382.308266580 A.U. after 7 cycles
NFock= 7 Conv=0.57D-08 -V/T= 2.0172
KE= 3.758473464332D+02 PE=-1.776414674868D+03 EE= 5.723597387225D+02
Leave Link 502 at Mon Sep 1 16:54:46 2014, MaxMem= 131072000 cpu: 3.7
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Mon Sep 1 16:54:46 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Sep 1 16:54:46 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Leave Link 703 at Mon Sep 1 16:54:47 2014, MaxMem= 131072000 cpu: 1.4
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l716.exe)
Dipole = 8.88178420D-16 2.50910404D-14-4.40577719D-32
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000020021 0.000000000 -0.000045661
2 6 -0.000034224 0.000000000 0.000010845
3 6 0.000018215 0.000000000 -0.000002574
4 6 0.000020021 0.000000000 0.000045661
5 6 0.000034224 0.000000000 -0.000010845
6 1 0.000001276 0.000000000 -0.000004797
7 1 -0.000007806 0.000000000 0.000003778
8 1 -0.000001276 0.000000000 0.000004797
9 6 -0.000036936 0.000000000 -0.000041402
10 6 0.000011577 0.000000000 -0.000002823
11 1 0.000008953 0.000000000 0.000013293
12 1 -0.000002821 0.000000000 0.000008538
13 1 -0.000004742 0.000000000 0.000007169
14 6 0.000036936 0.000000000 0.000041402
15 1 0.000002821 0.000000000 -0.000008538
16 6 -0.000011577 0.000000000 0.000002823
17 1 -0.000008953 0.000000000 -0.000013293
18 1 0.000004742 0.000000000 -0.000007169
19 6 -0.000018215 0.000000000 0.000002574
20 1 0.000007806 0.000000000 -0.000003778
-------------------------------------------------------------------
Cartesian Forces: Max 0.000045661 RMS 0.000016171
Leave Link 716 at Mon Sep 1 16:54:48 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000035445 RMS 0.000010160
Search for a local minimum.
Step number 5 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .10160D-04 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
DE= -8.81D-07 DEPred=-8.57D-07 R= 1.03D+00
Trust test= 1.03D+00 RLast= 2.60D-03 DXMaxT set to 5.05D-01
ITU= 0 1 1 1 0
Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01936
Eigenvalues --- 0.01936 0.02216 0.02216 0.02216 0.02323
Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844
Eigenvalues --- 0.02844 0.02844 0.13776 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018
Eigenvalues --- 0.16098 0.16730 0.21820 0.22000 0.22117
Eigenvalues --- 0.22954 0.23313 0.25000 0.25742 0.33293
Eigenvalues --- 0.33293 0.33850 0.33871 0.33908 0.34075
Eigenvalues --- 0.34130 0.34138 0.34250 0.37230 0.37381
Eigenvalues --- 0.38429 0.42903 0.44761 0.47538 0.48611
Eigenvalues --- 0.49643 0.51873 0.56554 0.60833
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3
RFO step: Lambda=-1.84810256D-08.
NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 2.59D-05 SmlDif= 1.00D-05
RMS Error= 0.2057790616D-04 NUsed= 3 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs: 1.04954 -0.04920 -0.00035
Iteration 1 RMS(Cart)= 0.00013301 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 6.73D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 4.46D-12 for atom 18.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.68559 0.00001 0.00003 0.00000 0.00003 2.68562
R2 2.83007 -0.00003 -0.00002 -0.00010 -0.00011 2.82995
R3 2.68804 0.00001 0.00003 -0.00001 0.00002 2.68806
R4 2.64972 0.00002 -0.00002 0.00005 0.00004 2.64976
R5 2.07420 0.00000 0.00001 -0.00002 -0.00001 2.07419
R6 2.68804 0.00001 0.00003 -0.00001 0.00002 2.68806
R7 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618
R8 2.68559 0.00001 0.00003 0.00000 0.00003 2.68562
R9 2.83007 -0.00003 -0.00002 -0.00010 -0.00011 2.82995
R10 2.07420 0.00000 0.00001 -0.00002 -0.00001 2.07419
R11 2.64972 0.00002 -0.00002 0.00005 0.00004 2.64976
R12 2.54030 0.00002 0.00000 0.00003 0.00003 2.54033
R13 2.07947 0.00001 0.00001 0.00001 0.00002 2.07949
R14 2.07112 -0.00001 0.00002 -0.00004 -0.00002 2.07110
R15 2.07157 0.00000 0.00001 -0.00001 0.00000 2.07157
R16 2.07947 0.00001 0.00001 0.00001 0.00002 2.07949
R17 2.54030 0.00002 0.00000 0.00003 0.00003 2.54033
R18 2.07112 -0.00001 0.00002 -0.00004 -0.00002 2.07110
R19 2.07157 0.00000 0.00001 -0.00001 0.00000 2.07157
R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618
A1 2.14744 0.00000 -0.00001 -0.00002 -0.00003 2.14741
A2 2.05581 0.00000 -0.00001 0.00000 -0.00001 2.05580
A3 2.07994 0.00000 0.00002 0.00001 0.00003 2.07997
A4 2.10935 -0.00001 0.00000 -0.00004 -0.00003 2.10932
A5 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030
A6 2.08355 0.00000 0.00000 0.00003 0.00002 2.08357
A7 2.11802 0.00001 0.00001 0.00003 0.00004 2.11806
A8 2.08792 -0.00001 -0.00001 -0.00004 -0.00005 2.08787
A9 2.07725 0.00000 0.00000 0.00001 0.00001 2.07726
A10 2.05581 0.00000 -0.00001 0.00000 -0.00001 2.05580
A11 2.07994 0.00000 0.00002 0.00001 0.00003 2.07997
A12 2.14744 0.00000 -0.00001 -0.00002 -0.00003 2.14741
A13 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030
A14 2.10935 -0.00001 0.00000 -0.00004 -0.00003 2.10932
A15 2.08355 0.00000 0.00000 0.00003 0.00002 2.08357
A16 2.20947 0.00004 0.00001 0.00015 0.00017 2.20964
A17 1.99725 -0.00002 0.00004 -0.00009 -0.00006 1.99719
A18 2.07647 -0.00002 -0.00005 -0.00006 -0.00011 2.07636
A19 2.14059 0.00002 0.00002 0.00009 0.00011 2.14071
A20 2.11583 -0.00001 0.00000 -0.00007 -0.00007 2.11576
A21 2.02676 0.00000 -0.00003 -0.00002 -0.00005 2.02671
A22 1.99725 -0.00002 0.00004 -0.00009 -0.00006 1.99719
A23 2.20947 0.00004 0.00001 0.00015 0.00017 2.20964
A24 2.07647 -0.00002 -0.00005 -0.00006 -0.00011 2.07636
A25 2.14059 0.00002 0.00002 0.00009 0.00011 2.14071
A26 2.11583 -0.00001 0.00000 -0.00007 -0.00007 2.11576
A27 2.02676 0.00000 -0.00003 -0.00002 -0.00005 2.02671
A28 2.11802 0.00001 0.00001 0.00003 0.00004 2.11806
A29 2.07725 0.00000 0.00000 0.00001 0.00001 2.07726
A30 2.08792 -0.00001 -0.00001 -0.00004 -0.00005 2.08787
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.000035 0.000450 YES
RMS Force 0.000010 0.000300 YES
Maximum Displacement 0.000673 0.001800 YES
RMS Displacement 0.000133 0.001200 YES
Predicted change in Energy=-1.905526D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4212 -DE/DX = 0.0 !
! R2 R(1,14) 1.4976 -DE/DX = 0.0 !
! R3 R(1,19) 1.4224 -DE/DX = 0.0 !
! R4 R(2,3) 1.4022 -DE/DX = 0.0 !
! R5 R(2,6) 1.0976 -DE/DX = 0.0 !
! R6 R(3,4) 1.4224 -DE/DX = 0.0 !
! R7 R(3,7) 1.0987 -DE/DX = 0.0 !
! R8 R(4,5) 1.4212 -DE/DX = 0.0 !
! R9 R(4,9) 1.4976 -DE/DX = 0.0 !
! R10 R(5,8) 1.0976 -DE/DX = 0.0 !
! R11 R(5,19) 1.4022 -DE/DX = 0.0 !
! R12 R(9,10) 1.3443 -DE/DX = 0.0 !
! R13 R(9,12) 1.1004 -DE/DX = 0.0 !
! R14 R(10,11) 1.096 -DE/DX = 0.0 !
! R15 R(10,13) 1.0962 -DE/DX = 0.0 !
! R16 R(14,15) 1.1004 -DE/DX = 0.0 !
! R17 R(14,16) 1.3443 -DE/DX = 0.0 !
! R18 R(16,17) 1.096 -DE/DX = 0.0 !
! R19 R(16,18) 1.0962 -DE/DX = 0.0 !
! R20 R(19,20) 1.0987 -DE/DX = 0.0 !
! A1 A(2,1,14) 123.0392 -DE/DX = 0.0 !
! A2 A(2,1,19) 117.7892 -DE/DX = 0.0 !
! A3 A(14,1,19) 119.1716 -DE/DX = 0.0 !
! A4 A(1,2,3) 120.857 -DE/DX = 0.0 !
! A5 A(1,2,6) 119.7646 -DE/DX = 0.0 !
! A6 A(3,2,6) 119.3784 -DE/DX = 0.0 !
! A7 A(2,3,4) 121.3537 -DE/DX = 0.0 !
! A8 A(2,3,7) 119.6288 -DE/DX = 0.0 !
! A9 A(4,3,7) 119.0175 -DE/DX = 0.0 !
! A10 A(3,4,5) 117.7892 -DE/DX = 0.0 !
! A11 A(3,4,9) 119.1716 -DE/DX = 0.0 !
! A12 A(5,4,9) 123.0392 -DE/DX = 0.0 !
! A13 A(4,5,8) 119.7646 -DE/DX = 0.0 !
! A14 A(4,5,19) 120.857 -DE/DX = 0.0 !
! A15 A(8,5,19) 119.3784 -DE/DX = 0.0 !
! A16 A(4,9,10) 126.5934 -DE/DX = 0.0 !
! A17 A(4,9,12) 114.4338 -DE/DX = 0.0 !
! A18 A(10,9,12) 118.9728 -DE/DX = 0.0 !
! A19 A(9,10,11) 122.647 -DE/DX = 0.0 !
! A20 A(9,10,13) 121.2283 -DE/DX = 0.0 !
! A21 A(11,10,13) 116.1247 -DE/DX = 0.0 !
! A22 A(1,14,15) 114.4338 -DE/DX = 0.0 !
! A23 A(1,14,16) 126.5934 -DE/DX = 0.0 !
! A24 A(15,14,16) 118.9728 -DE/DX = 0.0 !
! A25 A(14,16,17) 122.647 -DE/DX = 0.0 !
! A26 A(14,16,18) 121.2283 -DE/DX = 0.0 !
! A27 A(17,16,18) 116.1247 -DE/DX = 0.0 !
! A28 A(1,19,5) 121.3537 -DE/DX = 0.0 !
! A29 A(1,19,20) 119.0175 -DE/DX = 0.0 !
! A30 A(5,19,20) 119.6288 -DE/DX = 0.0 !
! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 !
! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 !
! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 !
! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 !
! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 !
! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 !
! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 !
! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 !
! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 !
! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 !
! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 !
! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 !
! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 !
! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 !
! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 !
! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 !
! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 !
! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 !
! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 !
! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 !
! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 !
! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 !
! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 !
! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 !
! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 !
! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 !
! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 !
! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 !
! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 !
! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 !
! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 !
! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 !
! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 !
! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 !
! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 !
! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 !
! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 !
! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 !
! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 !
! D40 D(15,14,16,18) 0.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Largest change from initial coordinates is atom 18 2.069 Angstoms.
Leave Link 103 at Mon Sep 1 16:54:48 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.075815 0.000000 0.026938
2 6 0 -0.004560 0.000000 1.446304
3 6 0 1.233681 0.000000 2.104219
4 6 0 2.457242 0.000000 1.378784
5 6 0 2.385986 0.000000 -0.040582
6 1 0 -0.928854 0.000000 2.038291
7 1 0 1.265234 0.000000 3.202428
8 1 0 3.310281 0.000000 -0.632569
9 6 0 3.752043 0.000000 2.131324
10 6 0 4.987224 0.000000 1.600869
11 1 0 5.166334 0.000000 0.519613
12 1 0 3.642150 0.000000 3.226230
13 1 0 5.879343 0.000000 2.237924
14 6 0 -1.370616 0.000000 -0.725602
15 1 0 -1.260723 0.000000 -1.820508
16 6 0 -2.605797 0.000000 -0.195146
17 1 0 -2.784907 0.000000 0.886109
18 1 0 -3.497916 0.000000 -0.832202
19 6 0 1.147746 0.000000 -0.698497
20 1 0 1.116193 0.000000 -1.796706
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421154 0.000000
3 C 2.455580 1.402174 0.000000
4 C 2.871213 2.462727 1.422448 0.000000
5 C 2.462727 2.815234 2.434744 1.421154 0.000000
6 H 2.184769 1.097619 2.163539 3.449723 3.912784
7 H 3.447049 2.167105 1.098662 2.178660 3.431210
8 H 3.449723 3.912784 3.435444 2.184769 1.097619
9 C 4.368173 3.818549 2.518508 1.497607 2.565791
10 C 5.302039 4.994176 3.787143 2.539711 3.075841
11 H 5.265249 5.253275 4.239899 2.842069 2.836221
12 H 4.904970 4.057909 2.656997 2.194781 3.500001
13 H 6.352351 5.936916 4.647586 3.528300 4.170747
14 C 1.497607 2.565791 3.845809 4.368173 3.818549
15 H 2.194781 3.500001 4.650325 4.904970 4.057909
16 C 2.539711 3.075841 4.475340 5.302039 4.994176
17 H 2.842069 2.836221 4.199147 5.265249 5.253275
18 H 3.528300 4.170747 5.568714 6.352351 5.936916
19 C 1.422448 2.434744 2.804033 2.455580 1.402174
20 H 2.178660 3.431210 3.902694 3.447049 2.167105
6 7 8 9 10
6 H 0.000000
7 H 2.483794 0.000000
8 H 5.010365 4.346196 0.000000
9 C 4.681821 2.707671 2.798975 0.000000
10 C 5.932227 4.051939 2.792917 1.344268 0.000000
11 H 6.281536 4.734562 2.184595 2.144256 1.095990
12 H 4.722846 2.377035 3.873043 1.100407 2.109745
13 H 6.811123 4.713839 3.852248 2.129970 1.096228
14 C 2.798975 4.730446 4.681821 5.865463 6.770125
15 H 3.873043 5.622307 4.722846 6.383165 7.123388
16 C 2.792917 5.150572 5.932227 6.770125 7.802541
17 H 2.184595 4.665723 6.281536 6.654493 7.804928
18 H 3.852248 6.242262 6.811123 7.832266 8.827086
19 C 3.435444 3.902694 2.163539 3.845809 4.475340
20 H 4.346196 5.001355 2.483794 4.730446 5.150572
11 12 13 14 15
11 H 0.000000
12 H 3.106270 0.000000
13 H 1.860370 2.445768 0.000000
14 C 6.654493 6.383165 7.832266 0.000000
15 H 6.839826 7.036172 8.212881 1.100407 0.000000
16 C 7.804928 7.123388 8.827086 1.344268 2.109745
17 H 7.959683 6.839826 8.769073 2.144256 3.106270
18 H 8.769073 8.212881 9.867050 2.129970 2.445768
19 C 4.199147 4.650325 5.568714 2.518508 2.656997
20 H 4.665723 5.622307 6.242262 2.707671 2.377035
16 17 18 19 20
16 C 0.000000
17 H 1.095990 0.000000
18 H 1.096228 1.860370 0.000000
19 C 3.787143 4.239899 4.647586 0.000000
20 H 4.051939 4.734562 4.713839 1.098662 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 9.89D-16
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.269481 1.410087 0.000000
2 6 0 -1.064752 0.920700 0.000000
3 6 0 -1.325434 -0.457029 0.000000
4 6 0 -0.269481 -1.410087 0.000000
5 6 0 1.064752 -0.920700 0.000000
6 1 0 -1.904435 1.627596 0.000000
7 1 0 -2.364772 -0.813167 0.000000
8 1 0 1.904435 -1.627596 0.000000
9 6 0 -0.603732 -2.869917 0.000000
10 6 0 0.269481 -3.891952 0.000000
11 1 0 1.355166 -3.742013 0.000000
12 1 0 -1.681904 -3.090004 0.000000
13 1 0 -0.074029 -4.932969 0.000000
14 6 0 0.603732 2.869917 0.000000
15 1 0 1.681904 3.090004 0.000000
16 6 0 -0.269481 3.891952 0.000000
17 1 0 -1.355166 3.742013 0.000000
18 1 0 0.074029 4.932969 0.000000
19 6 0 1.325434 0.457029 0.000000
20 1 0 2.364772 0.813167 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6264904 0.6849396 0.5966127
Leave Link 202 at Mon Sep 1 16:54:48 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679
Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233
Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751
Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744
Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397
Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278
Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308
Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253
Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097
Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826
Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498
Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562
2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880
3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274
4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331
5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032
6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985
7 H 0.001335 -0.025206 0.387925 -0.025304 0.001342 -0.003825
8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002
9 C 0.000016 0.000818 -0.028765 0.411854 -0.024071 -0.000015
10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000
11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000
12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002
13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000
14 C 0.411854 -0.024071 0.000749 0.000016 0.000818 -0.003040
15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019
16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607
17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563
18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017
19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346
20 H -0.025304 0.001342 0.000039 0.001335 -0.025206 -0.000034
7 8 9 10 11 12
1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001
2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022
3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962
4 C -0.025304 -0.024562 0.411854 -0.023794 -0.003533 -0.026070
5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086
6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002
7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033
8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019
9 C -0.003903 -0.003040 4.798257 0.586097 -0.023816 0.386255
10 C 0.000029 -0.000607 0.586097 4.849814 0.385952 -0.027659
11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044
12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454
13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090
14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000
16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017
20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000
13 14 15 16 17 18
1 C 0.000000 0.411854 -0.026070 -0.023794 -0.003533 0.001320
2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018
3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000
4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000
5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000
6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017
7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000
8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000
9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000
11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000
12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 0.000000 4.798257 0.386255 0.586097 -0.023816 -0.024045
15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090
16 C 0.000000 0.586097 -0.027659 4.849814 0.385952 0.388265
17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727
18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948
19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016
20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002
19 20
1 C 0.488800 -0.025304
2 C -0.030712 0.001342
3 C -0.011068 0.000039
4 C -0.027150 0.001335
5 C 0.508956 -0.025206
6 H 0.001346 -0.000034
7 H 0.000039 0.000002
8 H -0.025274 -0.003825
9 C 0.000749 -0.000014
10 C 0.000015 0.000000
11 H -0.000012 0.000002
12 H -0.000017 0.000000
13 H 0.000000 0.000000
14 C -0.028765 -0.003903
15 H -0.003962 0.001033
16 C 0.000680 0.000029
17 H 0.000013 0.000001
18 H -0.000016 -0.000002
19 C 4.815060 0.387925
20 H 0.387925 0.588889
Mulliken charges:
1
1 C -0.004513
2 C -0.077156
3 C -0.076609
4 C -0.004513
5 C -0.077156
6 H 0.079219
7 H 0.077691
8 H 0.079219
9 C -0.076378
10 C -0.154816
11 H 0.076330
12 H 0.076886
13 H 0.079346
14 C -0.076378
15 H 0.076886
16 C -0.154816
17 H 0.076330
18 H 0.079346
19 C -0.076609
20 H 0.077691
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.004513
2 C 0.002063
3 C 0.001082
4 C -0.004513
5 C 0.002063
9 C 0.000508
10 C 0.000860
14 C 0.000508
16 C 0.000860
19 C 0.001082
Electronic spatial extent (au): <R**2>= 1861.7257
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -50.2216 YY= -50.7167 ZZ= -58.6254
XY= 0.0592 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.9663 YY= 2.4712 ZZ= -5.4375
XY= 0.0592 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -330.0945 YYYY= -1861.9932 ZZZZ= -47.6115 XXXY= -13.8195
XXXZ= 0.0000 YYYX= -8.0840 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8264
N-N= 4.458993231326D+02 E-N=-1.776414676320D+03 KE= 3.758473464332D+02
Symmetry AG KE= 1.814054754889D+02
Symmetry BG KE= 7.823291412923D+00
Symmetry AU KE= 4.696947538140D+00
Symmetry BU KE= 1.819216319932D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Sep 1 16:54:48 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l9999.exe)
B after Tr= 0.007003 0.000000 -0.011794
Rot= 0.999997 0.000000 0.002625 0.000000 Ang= 0.30 deg.
Final structure in terms of initial Z-matrix:
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
H,2,B5,1,A4,5,D3,0
H,3,B6,2,A5,1,D4,0
H,5,B7,4,A6,3,D5,0
C,4,B8,3,A7,2,D6,0
C,9,B9,4,A8,3,D7,0
H,10,B10,9,A9,4,D8,0
H,9,B11,4,A10,3,D9,0
H,10,B12,9,A11,4,D10,0
C,1,B13,2,A12,3,D11,0
H,14,B14,1,A13,2,D12,0
C,14,B15,1,A14,2,D13,0
H,16,B16,14,A15,1,D14,0
H,16,B17,14,A16,1,D15,0
C,5,B18,4,A17,3,D16,0
H,19,B19,5,A18,4,D17,0
Variables:
B1=1.42115357
B2=1.40217352
B3=1.42244764
B4=1.42115357
B5=1.09761944
B6=1.09866228
B7=1.09761944
B8=1.4976068
B9=1.34426794
B10=1.09599014
B11=1.10040661
B12=1.09622826
B13=1.4976068
B14=1.10040661
B15=1.34426794
B16=1.09599014
B17=1.09622826
B18=1.40217352
B19=1.09866228
A1=120.85702588
A2=121.35372842
A3=117.7892457
A4=119.76458554
A5=119.62880545
A6=119.76458554
A7=119.1715944
A8=126.59341912
A9=122.64700142
A10=114.43377318
A11=121.22827886
A12=123.0391599
A13=114.43377318
A14=126.59341912
A15=122.64700142
A16=121.22827886
A17=120.85702588
A18=119.62880545
D1=0.
D2=0.
D3=180.
D4=180.
D5=180.
D6=180.
D7=180.
D8=0.
D9=0.
D10=180.
D11=180.
D12=180.
D13=0.
D14=0.
D15=180.
D16=0.
D17=180.
1\1\ WCSS.WROC.PL-SUPERNOVA-WN292\FOpt\RB3LYP\STO-3G\C10H10\LANGNER\01
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3.3065745745,0.,-0.6263280296\C,3.7483364997,0.,2.1375651856\C,4.98351
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9\H,-2.7886131428,0.,0.8923503647\H,-3.5016224036,0.,-0.8259610241\C,1
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M64L-G09RevD.01\State=1-AG\HF=-382.3082666\RMSD=5.737e-09\RMSF=1.617e-
05\Dipole=0.,0.,0.\Quadrupole=1.8447214,-4.0426223,2.1979009,0.,-0.068
0764,0.\PG=C02H [SGH(C10H10)]\\@
THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE;
ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C.
EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL
THE REST IS POETRY, IMAGINATION. -- MAX PLANCK
Job cpu time: 0 days 0 hours 0 minutes 36.8 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Sep 1 16:54:48 2014.
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