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|
Entering Gaussian System, Link 0=g16_main
Initial command:
/software/Gaussian16/g16_sse4/g16/l1.exe "/tmp/Gau-5096.inp" -scrdir="/tmp/"
Entering Link 1 = /software/Gaussian16/g16_sse4/g16/l1.exe PID= 5097.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
4-Apr-2018
******************************************
%chk=PhCCCC.chk
%mem=400MB
%nproc=1
Will use up to 1 processors via shared memory.
-------------------
#p b3lyp/sto-3g opt
-------------------
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=2,25=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;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/6=3,11=2,25=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;
1/18=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 Wed Apr 4 10:18:37 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/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.
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
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 Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.2
(Enter /software/Gaussian16/g16_sse4/g16/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 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 100 maximum allowed number of steps= 120.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 455.3072831857 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= 5 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 Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 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= 5 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 Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.6 elap: 0.5
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -382.191498862522
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 Wed Apr 4 10:18:39 2018, MaxMem= 52428800 cpu: 1.1 elap: 1.1
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 ints in memory in symmetry-blocked form, NReq=2566258.
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.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 52428800 LenX= 51908911 LenY= 51904870
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -382.238710471769
DIIS: error= 1.88D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.238710471769 IErMin= 1 ErrMin= 1.88D-02
ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-02 BMatP= 4.01D-02
IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-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=7.90D-03 MaxDP=1.03D-01 OVMax= 3.21D-02
Cycle 2 Pass 0 IDiag 1:
E= -382.268968159677 Delta-E= -0.030257687908 Rises=F Damp=T
DIIS: error= 5.49D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.268968159677 IErMin= 2 ErrMin= 5.49D-03
ErrMax= 5.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 4.01D-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=-3.03D-02 OVMax= 4.84D-02
Cycle 3 Pass 0 IDiag 1:
E= -382.290488973909 Delta-E= -0.021520814232 Rises=F Damp=F
DIIS: error= 8.75D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.290488973909 IErMin= 2 ErrMin= 5.49D-03
ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 3.17D-03
IDIUse=3 WtCom= 9.12D-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=-2.15D-02 OVMax= 2.96D-02
Cycle 4 Pass 0 IDiag 1:
E= -382.293890680523 Delta-E= -0.003401706614 Rises=F Damp=F
DIIS: error= 2.91D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.293890680523 IErMin= 4 ErrMin= 2.91D-03
ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 2.97D-03
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02
Coeff-Com: -0.900D-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: -0.873D-02 0.230D-01 0.243D+00 0.743D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=3.70D-04 MaxDP=9.31D-03 DE=-3.40D-03 OVMax= 8.02D-03
Cycle 5 Pass 0 IDiag 1:
E= -382.294275780266 Delta-E= -0.000385099743 Rises=F Damp=F
DIIS: error= 2.58D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.294275780266 IErMin= 5 ErrMin= 2.58D-04
ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 3.04D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
Coeff-Com: -0.268D-02 0.414D-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: -0.267D-02 0.413D-02 0.123D+00 0.395D+00 0.481D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=4.15D-05 MaxDP=6.40D-04 DE=-3.85D-04 OVMax= 5.40D-04
Cycle 6 Pass 0 IDiag 1:
E= -382.294280317902 Delta-E= -0.000004537635 Rises=F Damp=F
DIIS: error= 1.83D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.294280317902 IErMin= 6 ErrMin= 1.83D-05
ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-09 BMatP= 3.78D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.665D-04-0.352D-03 0.488D-02 0.148D-01 0.510D-01 0.930D+00
Coeff: 0.665D-04-0.352D-03 0.488D-02 0.148D-01 0.510D-01 0.930D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=3.11D-06 MaxDP=3.73D-05 DE=-4.54D-06 OVMax= 8.53D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -382.294279144742 Delta-E= 0.000001173159 Rises=F Damp=F
DIIS: error= 3.74D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.294279144742 IErMin= 1 ErrMin= 3.74D-06
ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 9.28D-10
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=3.11D-06 MaxDP=3.73D-05 DE= 1.17D-06 OVMax= 1.54D-05
Cycle 8 Pass 1 IDiag 1:
E= -382.294279145135 Delta-E= -0.000000000393 Rises=F Damp=F
DIIS: error= 3.03D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.294279145135 IErMin= 2 ErrMin= 3.03D-06
ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-10 BMatP= 9.28D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.466D+00 0.534D+00
Coeff: 0.466D+00 0.534D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=7.35D-07 MaxDP=7.62D-06 DE=-3.93D-10 OVMax= 1.30D-05
Cycle 9 Pass 1 IDiag 1:
E= -382.294279146188 Delta-E= -0.000000001053 Rises=F Damp=F
DIIS: error= 7.47D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.294279146188 IErMin= 3 ErrMin= 7.47D-07
ErrMax= 7.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 7.12D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.206D+00 0.252D+00 0.542D+00
Coeff: 0.206D+00 0.252D+00 0.542D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=1.33D-07 MaxDP=3.31D-06 DE=-1.05D-09 OVMax= 2.52D-06
Cycle 10 Pass 1 IDiag 1:
E= -382.294279146202 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 3.77D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.294279146202 IErMin= 4 ErrMin= 3.77D-07
ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-12 BMatP= 1.89D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.607D-03 0.117D-01 0.346D+00 0.643D+00
Coeff: -0.607D-03 0.117D-01 0.346D+00 0.643D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=4.82D-08 MaxDP=1.15D-06 DE=-1.46D-11 OVMax= 1.11D-06
Cycle 11 Pass 1 IDiag 1:
E= -382.294279146211 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 6.73D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.294279146211 IErMin= 5 ErrMin= 6.73D-08
ErrMax= 6.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 5.22D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.882D-02-0.411D-02 0.165D+00 0.343D+00 0.505D+00
Coeff: -0.882D-02-0.411D-02 0.165D+00 0.343D+00 0.505D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=1.02D-08 MaxDP=1.70D-07 DE=-9.09D-12 OVMax= 1.44D-07
Cycle 12 Pass 1 IDiag 1:
E= -382.294279146210 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 5.41D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin= -382.294279146211 IErMin= 6 ErrMin= 5.41D-09
ErrMax= 5.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-15 BMatP= 2.22D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D-02-0.152D-02 0.134D-01 0.278D-01 0.102D+00 0.860D+00
Coeff: -0.175D-02-0.152D-02 0.134D-01 0.278D-01 0.102D+00 0.860D+00
Gap= 0.201 Goal= None Shift= 0.000
RMSDP=1.26D-09 MaxDP=1.27D-08 DE= 1.25D-12 OVMax= 1.97D-08
SCF Done: E(RB3LYP) = -382.294279146 A.U. after 12 cycles
NFock= 12 Conv=0.13D-08 -V/T= 2.0160
KE= 3.762731372601D+02 PE=-1.795331837111D+03 EE= 5.814571375185D+02
Leave Link 502 at Wed Apr 4 10:18:47 2018, MaxMem= 52428800 cpu: 7.2 elap: 7.2
(Enter /software/Gaussian16/g16_sse4/g16/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 -- -0.82796 -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 -0.33887 -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 4.764085 0.501507 -0.029525 -0.013122 -0.032033 -0.025389
2 C 0.501507 4.807310 0.511018 -0.032033 -0.013955 0.390718
3 C -0.029525 0.511018 4.799927 0.509405 -0.032149 -0.025601
4 C -0.013122 -0.032033 0.509405 4.764085 0.501507 0.001572
5 C -0.032033 -0.013955 -0.032149 0.501507 4.807310 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 -0.027940 -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 -0.027940 0.000950 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 0.509405 -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 -0.027940 -0.007605 -0.002522 0.001192
6 H -0.003928 0.000002 -0.000020 0.000000 0.000000 -0.000001
7 H 0.585152 -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 4.853158 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 0.593037
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 0.000950 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 -0.027940 0.001192 -0.007605 -0.002522 0.000067
3 C -0.000018 0.000950 -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 0.593037 -0.026216 0.002047 -0.004422
16 C 0.000000 0.588798 -0.026216 4.853158 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 0.509405 -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 0.000950 -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 0.585152
Mulliken charges:
1
1 C -0.008796
2 C -0.073040
3 C -0.079486
4 C -0.008796
5 C -0.073040
6 H 0.079662
7 H 0.080206
8 H 0.079662
9 C -0.073653
10 C -0.159266
11 H 0.075048
12 H 0.076174
13 H 0.083151
14 C -0.073653
15 H 0.076174
16 C -0.159266
17 H 0.075048
18 H 0.083151
19 C -0.079486
20 H 0.080206
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.008796
2 C 0.006622
3 C 0.000720
4 C -0.008796
5 C 0.006622
9 C 0.002521
10 C -0.001067
14 C 0.002521
16 C -0.001067
19 C 0.000720
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= -1132.9535 YYYY= -968.6980 ZZZZ= -47.4178 XXXY= -356.7113
XXXZ= 0.0000 YYYX= -359.8410 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -348.4833 XXZZ= -226.1148 YYZZ= -191.1011
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -136.1590
N-N= 4.553072831857D+02 E-N=-1.795331837188D+03 KE= 3.762731372601D+02
Symmetry AG KE= 1.815960673601D+02
Symmetry BG KE= 7.824361799650D+00
Symmetry AU KE= 4.675855193727D+00
Symmetry BU KE= 1.821768529066D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Apr 4 10:18:47 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
Leave Link 701 at Wed Apr 4 10:18:47 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Wed Apr 4 10:18:47 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
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 IDoP0=0 IntGTp=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 Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 1.9 elap: 1.9
(Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
Dipole = 2.13162821D-14-1.77635684D-15 2.70442244D-32
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.050454775 0.000000000 0.000584594
2 6 -0.007206285 0.000000000 0.023882303
3 6 -0.038663042 0.000000000 0.029634909
4 6 0.050454775 -0.000000000 -0.000584594
5 6 0.007206285 -0.000000000 -0.023882303
6 1 0.001092829 -0.000000000 0.001407605
7 1 0.000683850 -0.000000000 0.001353197
8 1 -0.001092829 0.000000000 -0.001407605
9 6 0.010369489 -0.000000000 0.002866627
10 6 -0.019253154 0.000000000 -0.013633117
11 1 0.006362379 -0.000000000 0.008421763
12 1 0.001213804 -0.000000000 0.001268362
13 1 0.019467116 -0.000000000 0.010360994
14 6 -0.010369489 0.000000000 -0.002866627
15 1 -0.001213804 0.000000000 -0.001268362
16 6 0.019253154 -0.000000000 0.013633117
17 1 -0.006362379 0.000000000 -0.008421763
18 1 -0.019467116 0.000000000 -0.010360994
19 6 0.038663042 -0.000000000 -0.029634909
20 1 -0.000683850 0.000000000 -0.001353197
-------------------------------------------------------------------
Cartesian Forces: Max 0.050454775 RMS 0.015077523
Leave Link 716 at Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.060679757 RMS 0.012894102
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 = .12894D-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=-3.47459112D-02 EMin= 9.53087462D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.998
Iteration 1 RMS(Cart)= 0.13698561 RMS(Int)= 0.00323336
Iteration 2 RMS(Cart)= 0.00465634 RMS(Int)= 0.00000546
Iteration 3 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 5.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 1.44D-09 for atom 17.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62966 0.03249 0.00000 0.06420 0.06420 2.69386
R2 2.80785 0.02037 0.00000 0.05441 0.05441 2.86226
R3 2.58170 0.06068 0.00000 0.10976 0.10976 2.69146
R4 2.62521 0.01950 0.00000 0.03822 0.03822 2.66343
R5 2.06909 -0.00025 0.00000 -0.00065 -0.00065 2.06844
R6 2.58170 0.06068 0.00000 0.10976 0.10976 2.69146
R7 2.07111 0.00135 0.00000 0.00358 0.00358 2.07470
R8 2.62966 0.03249 0.00000 0.06420 0.06420 2.69386
R9 2.80785 0.02037 0.00000 0.05441 0.05441 2.86226
R10 2.06909 -0.00025 0.00000 -0.00065 -0.00065 2.06844
R11 2.62521 0.01950 0.00000 0.03822 0.03822 2.66343
R12 2.53776 0.00359 0.00000 0.00596 0.00596 2.54373
R13 2.07548 0.00117 0.00000 0.00313 0.00313 2.07862
R14 2.08540 -0.00807 0.00000 -0.02191 -0.02191 2.06349
R15 2.02201 0.02202 0.00000 0.05401 0.05401 2.07602
R16 2.07548 0.00117 0.00000 0.00313 0.00313 2.07862
R17 2.53776 0.00359 0.00000 0.00596 0.00596 2.54373
R18 2.08540 -0.00807 0.00000 -0.02191 -0.02191 2.06349
R19 2.02201 0.02202 0.00000 0.05401 0.05401 2.07602
R20 2.07111 0.00135 0.00000 0.00358 0.00358 2.07470
A1 2.09248 0.01861 0.00000 0.06601 0.06601 2.15849
A2 2.09677 -0.01184 0.00000 -0.04303 -0.04303 2.05375
A3 2.09393 -0.00677 0.00000 -0.02298 -0.02298 2.07095
A4 2.09894 0.00241 0.00000 0.00776 0.00776 2.10671
A5 2.09264 0.00062 0.00000 0.00548 0.00548 2.09812
A6 2.09160 -0.00303 0.00000 -0.01324 -0.01324 2.07836
A7 2.08747 0.00943 0.00000 0.03526 0.03526 2.12273
A8 2.09342 -0.00400 0.00000 -0.01396 -0.01396 2.07946
A9 2.10230 -0.00543 0.00000 -0.02130 -0.02130 2.08099
A10 2.09677 -0.01184 0.00000 -0.04303 -0.04303 2.05375
A11 2.09393 -0.00677 0.00000 -0.02298 -0.02298 2.07095
A12 2.09248 0.01861 0.00000 0.06601 0.06601 2.15849
A13 2.09264 0.00062 0.00000 0.00548 0.00548 2.09812
A14 2.09894 0.00241 0.00000 0.00776 0.00776 2.10671
A15 2.09160 -0.00303 0.00000 -0.01324 -0.01324 2.07836
A16 2.15726 0.01969 0.00000 0.07719 0.07719 2.23444
A17 2.01608 -0.00849 0.00000 -0.03164 -0.03164 1.98444
A18 2.10985 -0.01120 0.00000 -0.04555 -0.04555 2.06430
A19 2.08687 0.00865 0.00000 0.04433 0.04433 2.13120
A20 2.13526 -0.00311 0.00000 -0.01593 -0.01593 2.11933
A21 2.06105 -0.00554 0.00000 -0.02840 -0.02840 2.03265
A22 2.01608 -0.00849 0.00000 -0.03164 -0.03164 1.98444
A23 2.15726 0.01969 0.00000 0.07719 0.07719 2.23444
A24 2.10985 -0.01120 0.00000 -0.04555 -0.04555 2.06430
A25 2.08687 0.00865 0.00000 0.04433 0.04433 2.13120
A26 2.13526 -0.00311 0.00000 -0.01593 -0.01593 2.11933
A27 2.06105 -0.00554 0.00000 -0.02840 -0.02840 2.03265
A28 2.08747 0.00943 0.00000 0.03526 0.03526 2.12273
A29 2.10230 -0.00543 0.00000 -0.02130 -0.02130 2.08099
A30 2.09342 -0.00400 0.00000 -0.01396 -0.01396 2.07946
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 0.060680 0.000450 NO
RMS Force 0.012894 0.000300 NO
Maximum Displacement 0.556332 0.001800 NO
RMS Displacement 0.138777 0.001200 NO
Predicted change in Energy=-1.893648D-02
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.089576 0.000000 0.039197
2 6 0 -0.001038 0.000000 1.461977
3 6 0 1.253152 -0.000000 2.105010
4 6 0 2.471003 -0.000000 1.366525
5 6 0 2.382465 -0.000000 -0.056255
6 1 0 -0.910887 0.000000 2.070472
7 1 0 1.291463 -0.000000 3.202223
8 1 0 3.292314 -0.000000 -0.664749
9 6 0 3.781248 -0.000000 2.126395
10 6 0 5.030503 -0.000000 1.625098
11 1 0 5.224704 -0.000000 0.550554
12 1 0 3.658422 -0.000000 3.219472
13 1 0 5.911241 -0.000000 2.281741
14 6 0 -1.399821 0.000000 -0.720672
15 1 0 -1.276995 0.000000 -1.813749
16 6 0 -2.649077 0.000000 -0.219376
17 1 0 -2.843277 0.000000 0.855168
18 1 0 -3.529815 0.000000 -0.876019
19 6 0 1.128275 0.000000 -0.699288
20 1 0 1.089963 0.000000 -1.796500
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.425532 0.000000
3 C 2.463839 1.409427 0.000000
4 C 2.884157 2.473883 1.424261 0.000000
5 C 2.473883 2.825972 2.438527 1.425532 0.000000
6 H 2.191033 1.094573 2.164315 3.454377 3.920349
7 H 3.451376 2.167721 1.097881 2.181994 3.436271
8 H 3.454377 3.920349 3.439440 2.191033 1.094573
9 C 4.397689 3.840200 2.528186 1.514643 2.592403
10 C 5.360065 5.034185 3.807716 2.572529 3.136727
11 H 5.338825 5.304627 4.264921 2.872051 2.906293
12 H 4.915448 4.059610 2.650914 2.200767 3.515458
13 H 6.406154 5.968841 4.661441 3.559896 4.233024
14 C 1.514643 2.592403 3.875919 4.397689 3.840200
15 H 2.200767 3.515458 4.664581 4.915448 4.059610
16 C 2.572529 3.136727 4.542044 5.360065 5.034185
17 H 2.872051 2.906293 4.282853 5.338825 5.304627
18 H 3.559896 4.233024 5.635894 6.406154 5.968841
19 C 1.424261 2.438527 2.807077 2.463839 1.409427
20 H 2.181994 3.436271 3.904922 3.451376 2.167721
6 7 8 9 10
6 H 0.000000
7 H 2.476128 0.000000
8 H 5.014812 4.353950 0.000000
9 C 4.692468 2.712274 2.833644 0.000000
10 C 5.958060 4.058046 2.874840 1.346082 0.000000
11 H 6.321046 4.743598 2.282782 2.137016 1.091952
12 H 4.711559 2.367021 3.901437 1.099956 2.103481
13 H 6.825399 4.710588 3.942155 2.135651 1.098581
14 C 2.833644 4.757322 4.692468 5.911790 6.844831
15 H 3.901437 5.635331 4.711559 6.411751 7.184024
16 C 2.874840 5.218735 5.958060 6.844831 7.897977
17 H 2.282782 4.754444 6.321046 6.745394 7.911334
18 H 3.942155 6.314806 6.825399 7.903551 8.918219
19 C 3.439440 3.904922 2.164315 3.875919 4.542044
20 H 4.353950 5.002783 2.476128 4.757322 5.218735
11 12 13 14 15
11 H 0.000000
12 H 3.094569 0.000000
13 H 1.862349 2.440192 0.000000
14 C 6.745394 6.411751 7.903551 0.000000
15 H 6.918238 7.049230 8.273076 1.099956 0.000000
16 C 7.911334 7.184024 8.918219 1.346082 2.103481
17 H 8.073729 6.918238 8.869989 2.137016 3.094569
18 H 8.869989 8.273076 9.955149 2.135651 2.440192
19 C 4.282853 4.664581 5.635894 2.528186 2.650914
20 H 4.754444 5.635331 6.314806 2.712274 2.367021
16 17 18 19 20
16 C 0.000000
17 H 1.091952 0.000000
18 H 1.098581 1.862349 0.000000
19 C 3.807716 4.264921 4.661441 0.000000
20 H 4.058046 4.743598 4.710588 1.097881 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 0.255146 1.419328 0.000000
2 6 0 -1.077736 0.913791 0.000000
3 6 0 -1.320897 -0.474502 -0.000000
4 6 0 -0.255146 -1.419328 0.000000
5 6 0 1.077736 -0.913791 0.000000
6 1 0 -1.928187 1.602866 0.000000
7 1 0 -2.357649 -0.835734 -0.000000
8 1 0 1.928187 -1.602866 0.000000
9 6 0 -0.593327 -2.895734 -0.000000
10 6 0 0.255146 -3.940737 -0.000000
11 1 0 1.339038 -3.808313 -0.000000
12 1 0 -1.673805 -3.101820 -0.000000
13 1 0 -0.111510 -4.976325 -0.000000
14 6 0 0.593327 2.895734 -0.000000
15 1 0 1.673805 3.101820 -0.000000
16 6 0 -0.255146 3.940737 -0.000000
17 1 0 -1.339038 3.808313 -0.000000
18 1 0 0.111510 4.976325 -0.000000
19 6 0 1.320897 0.474502 -0.000000
20 1 0 2.357649 0.835734 -0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6408149 0.6709024 0.5861633
Leave Link 202 at Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 443.4050307003 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= 5 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 Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 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= 5 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 Wed Apr 4 10:18:50 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 4 10:18:50 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
Initial guess from the checkpoint file: "PhCCCC.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.914490 0.000000 0.000000 -0.404609 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 (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 of the initial guess is 1-AG.
Generating alternative initial guess.
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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= -382.204685779027
Leave Link 401 at Wed Apr 4 10:18:50 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 ints in memory in symmetry-blocked form, NReq=2566258.
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.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 52428800 LenX= 51908911 LenY= 51904870
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -382.296977445767
DIIS: error= 8.10D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.296977445767 IErMin= 1 ErrMin= 8.10D-03
ErrMax= 8.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-03 BMatP= 5.34D-03
IDIUse=3 WtCom= 9.19D-01 WtEn= 8.10D-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=2.88D-02 OVMax= 7.60D-03
Cycle 2 Pass 0 IDiag 1:
E= -382.307123713329 Delta-E= -0.010146267562 Rises=F Damp=F
DIIS: error= 1.07D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.307123713329 IErMin= 2 ErrMin= 1.07D-03
ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 5.34D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
Coeff-Com: -0.366D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.362D-01 0.104D+01
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=4.96D-04 MaxDP=6.42D-03 DE=-1.01D-02 OVMax= 5.00D-03
Cycle 3 Pass 0 IDiag 1:
E= -382.307076323889 Delta-E= 0.000047389441 Rises=F Damp=F
DIIS: error= 1.54D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -382.307123713329 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 0.571D+00 0.429D+00
Coeff: -0.787D-02 0.576D+00 0.431D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=2.86D-04 MaxDP=4.10D-03 DE= 4.74D-05 OVMax= 3.67D-03
Cycle 4 Pass 0 IDiag 1:
E= -382.307277855050 Delta-E= -0.000201531161 Rises=F Damp=F
DIIS: error= 3.71D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.307277855050 IErMin= 4 ErrMin= 3.71D-04
ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-06 BMatP= 1.08D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-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 0.510D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=5.54D-05 MaxDP=1.35D-03 DE=-2.02D-04 OVMax= 9.83D-04
Cycle 5 Pass 0 IDiag 1:
E= -382.307283643858 Delta-E= -0.000005788808 Rises=F Damp=F
DIIS: error= 1.05D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.307283643858 IErMin= 5 ErrMin= 1.05D-04
ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 5.14D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
Coeff-Com: -0.357D-02 0.383D-01 0.503D-01 0.268D+00 0.647D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.466D-01 0.953D+00
Coeff: -0.357D-02 0.382D-01 0.503D-01 0.267D+00 0.648D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=1.74D-05 MaxDP=3.89D-04 DE=-5.79D-06 OVMax= 3.61D-04
Cycle 6 Pass 0 IDiag 1:
E= -382.307284206805 Delta-E= -0.000000562946 Rises=F Damp=F
DIIS: error= 2.54D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.307284206805 IErMin= 6 ErrMin= 2.54D-05
ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 4.78D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.326D-03-0.609D-03 0.679D-02 0.874D-01 0.309D+00 0.598D+00
Coeff: -0.326D-03-0.609D-03 0.679D-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=-5.63D-07 OVMax= 9.02D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -382.307286500217 Delta-E= -0.000002293412 Rises=F Damp=F
DIIS: error= 2.46D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.307286500217 IErMin= 1 ErrMin= 2.46D-06
ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 7.45D-10
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=-2.29D-06 OVMax= 1.26D-05
Cycle 8 Pass 1 IDiag 1:
E= -382.307286500289 Delta-E= -0.000000000072 Rises=F Damp=F
DIIS: error= 2.82D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.307286500289 IErMin= 1 ErrMin= 2.46D-06
ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 7.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.505D+00 0.495D+00
Coeff: 0.505D+00 0.495D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=6.79D-07 MaxDP=9.78D-06 DE=-7.19D-11 OVMax= 9.86D-06
Cycle 9 Pass 1 IDiag 1:
E= -382.307286501230 Delta-E= -0.000000000941 Rises=F Damp=F
DIIS: error= 9.62D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.307286501230 IErMin= 3 ErrMin= 9.62D-07
ErrMax= 9.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 7.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.209D+00 0.260D+00 0.531D+00
Coeff: 0.209D+00 0.260D+00 0.531D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=3.79D-06 DE=-9.41D-10 OVMax= 2.52D-06
Cycle 10 Pass 1 IDiag 1:
E= -382.307286501280 Delta-E= -0.000000000050 Rises=F Damp=F
DIIS: error= 3.74D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.307286501280 IErMin= 4 ErrMin= 3.74D-07
ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 4.52D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.452D-01 0.761D-01 0.288D+00 0.590D+00
Coeff: 0.452D-01 0.761D-01 0.288D+00 0.590D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=5.66D-08 MaxDP=1.28D-06 DE=-4.99D-11 OVMax= 9.72D-07
Cycle 11 Pass 1 IDiag 1:
E= -382.307286501285 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 9.55D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.307286501285 IErMin= 5 ErrMin= 9.55D-08
ErrMax= 9.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 5.26D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.173D-02 0.119D-01 0.945D-01 0.319D+00 0.573D+00
Coeff: 0.173D-02 0.119D-01 0.945D-01 0.319D+00 0.573D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=1.83D-08 MaxDP=2.96D-07 DE=-5.57D-12 OVMax= 2.98D-07
Cycle 12 Pass 1 IDiag 1:
E= -382.307286501285 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.39D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin= -382.307286501285 IErMin= 6 ErrMin= 1.39D-08
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 5.83D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.229D-02-0.253D-03 0.200D-01 0.925D-01 0.235D+00 0.655D+00
Coeff: -0.229D-02-0.253D-03 0.200D-01 0.925D-01 0.235D+00 0.655D+00
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=3.67D-09 MaxDP=4.81D-08 DE= 2.27D-13 OVMax= 5.23D-08
SCF Done: E(RB3LYP) = -382.307286501 A.U. after 12 cycles
NFock= 12 Conv=0.37D-08 -V/T= 2.0174
KE= 3.757706618080D+02 PE=-1.771392966686D+03 EE= 5.699099876769D+02
Leave Link 502 at Wed Apr 4 10:18:57 2018, MaxMem= 52428800 cpu: 6.9 elap: 7.0
(Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
Leave Link 701 at Wed Apr 4 10:18:58 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Wed Apr 4 10:18:58 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
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 IDoP0=0 IntGTp=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 Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 1.9 elap: 1.9
(Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
Dipole = 1.24344979D-14 2.93098879D-14-2.07220305D-32
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.006754225 0.000000000 -0.001034969
2 6 0.007192641 -0.000000000 -0.003345926
3 6 -0.004279514 0.000000000 -0.004190018
4 6 0.006754225 -0.000000000 0.001034969
5 6 -0.007192641 0.000000000 0.003345926
6 1 -0.002796676 0.000000000 0.000783087
7 1 0.000553030 -0.000000000 0.000664661
8 1 0.002796676 -0.000000000 -0.000783087
9 6 -0.005469824 0.000000000 -0.002553339
10 6 -0.004884850 0.000000000 0.001266056
11 1 0.001565698 -0.000000000 -0.003544610
12 1 -0.000738013 0.000000000 0.000687893
13 1 -0.001867385 0.000000000 -0.001048998
14 6 0.005469824 -0.000000000 0.002553339
15 1 0.000738013 -0.000000000 -0.000687893
16 6 0.004884850 -0.000000000 -0.001266056
17 1 -0.001565698 0.000000000 0.003544610
18 1 0.001867385 -0.000000000 0.001048998
19 6 0.004279514 -0.000000000 0.004190018
20 1 -0.000553030 0.000000000 -0.000664661
-------------------------------------------------------------------
Cartesian Forces: Max 0.007192641 RMS 0.002811862
Leave Link 716 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 0.012462029 RMS 0.002861104
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 = .28611D-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= 6.87D-01
TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 6.87D-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 0.15856 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16055 0.21996 0.22000 0.22901
Eigenvalues --- 0.22955 0.24303 0.25000 0.25910 0.33293
Eigenvalues --- 0.33342 0.33856 0.33871 0.33908 0.34112
Eigenvalues --- 0.34130 0.34213 0.34250 0.35306 0.37230
Eigenvalues --- 0.38388 0.42925 0.44774 0.47092 0.48704
Eigenvalues --- 0.49652 0.54222 0.56554 0.57911
RFO step: Lambda=-8.58601709D-04 EMin= 9.53087462D-03
Quartic linear search produced a step of -0.17305.
Iteration 1 RMS(Cart)= 0.03347038 RMS(Int)= 0.00014861
Iteration 2 RMS(Cart)= 0.00024863 RMS(Int)= 0.00000001
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 7.60D-11 for atom 13.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.69386 -0.00524 -0.01111 0.00263 -0.00848 2.68539
R2 2.86226 -0.01246 -0.00941 -0.02063 -0.03005 2.83221
R3 2.69146 -0.00277 -0.01899 0.01594 -0.00305 2.68841
R4 2.66343 -0.00685 -0.00661 -0.00487 -0.01148 2.65195
R5 2.06844 0.00276 0.00011 0.00653 0.00664 2.07509
R6 2.69146 -0.00277 -0.01899 0.01594 -0.00305 2.68841
R7 2.07470 0.00068 -0.00062 0.00229 0.00167 2.07637
R8 2.69386 -0.00524 -0.01111 0.00263 -0.00848 2.68539
R9 2.86226 -0.01246 -0.00941 -0.02063 -0.03005 2.83221
R10 2.06844 0.00276 0.00011 0.00653 0.00664 2.07509
R11 2.66343 -0.00685 -0.00661 -0.00487 -0.01148 2.65195
R12 2.54373 -0.00357 -0.00103 -0.00410 -0.00514 2.53859
R13 2.07862 0.00077 -0.00054 0.00242 0.00188 2.08050
R14 2.06349 0.00377 0.00379 0.00544 0.00923 2.07272
R15 2.07602 -0.00212 -0.00935 0.00501 -0.00434 2.07168
R16 2.07862 0.00077 -0.00054 0.00242 0.00188 2.08050
R17 2.54373 -0.00357 -0.00103 -0.00410 -0.00514 2.53859
R18 2.06349 0.00377 0.00379 0.00544 0.00923 2.07272
R19 2.07602 -0.00212 -0.00935 0.00501 -0.00434 2.07168
R20 2.07470 0.00068 -0.00062 0.00229 0.00167 2.07637
A1 2.15849 -0.00355 -0.01142 -0.00063 -0.01205 2.14644
A2 2.05375 0.00166 0.00745 -0.00158 0.00587 2.05961
A3 2.07095 0.00190 0.00398 0.00221 0.00619 2.07714
A4 2.10671 -0.00014 -0.00134 0.00109 -0.00025 2.10646
A5 2.09812 -0.00087 -0.00095 -0.00392 -0.00486 2.09325
A6 2.07836 0.00100 0.00229 0.00282 0.00512 2.08348
A7 2.12273 -0.00152 -0.00610 0.00049 -0.00561 2.11712
A8 2.07946 0.00131 0.00242 0.00314 0.00556 2.08502
A9 2.08099 0.00021 0.00369 -0.00363 0.00006 2.08105
A10 2.05375 0.00166 0.00745 -0.00158 0.00587 2.05961
A11 2.07095 0.00190 0.00398 0.00221 0.00619 2.07714
A12 2.15849 -0.00355 -0.01142 -0.00063 -0.01205 2.14644
A13 2.09812 -0.00087 -0.00095 -0.00392 -0.00486 2.09325
A14 2.10671 -0.00014 -0.00134 0.00109 -0.00025 2.10646
A15 2.07836 0.00100 0.00229 0.00282 0.00512 2.08348
A16 2.23444 -0.00642 -0.01336 -0.01124 -0.02460 2.20984
A17 1.98444 0.00253 0.00548 0.00318 0.00866 1.99310
A18 2.06430 0.00389 0.00788 0.00806 0.01595 2.08025
A19 2.13120 0.00144 -0.00767 0.01421 0.00654 2.13774
A20 2.11933 -0.00101 0.00276 -0.00762 -0.00486 2.11447
A21 2.03265 -0.00044 0.00491 -0.00659 -0.00168 2.03097
A22 1.98444 0.00253 0.00548 0.00318 0.00866 1.99310
A23 2.23444 -0.00642 -0.01336 -0.01124 -0.02460 2.20984
A24 2.06430 0.00389 0.00788 0.00806 0.01595 2.08025
A25 2.13120 0.00144 -0.00767 0.01421 0.00654 2.13774
A26 2.11933 -0.00101 0.00276 -0.00762 -0.00486 2.11447
A27 2.03265 -0.00044 0.00491 -0.00659 -0.00168 2.03097
A28 2.12273 -0.00152 -0.00610 0.00049 -0.00561 2.11712
A29 2.08099 0.00021 0.00369 -0.00363 0.00006 2.08105
A30 2.07946 0.00131 0.00242 0.00314 0.00556 2.08502
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 0.012462 0.000450 NO
RMS Force 0.002861 0.000300 NO
Maximum Displacement 0.115306 0.001800 NO
RMS Displacement 0.033589 0.001200 NO
Predicted change in Energy=-8.371070D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.075093 0.000000 0.029207
2 6 0 -0.005726 0.000000 1.448559
3 6 0 1.234587 0.000000 2.105080
4 6 0 2.456520 -0.000000 1.376515
5 6 0 2.387153 -0.000000 -0.042837
6 1 0 -0.929444 0.000000 2.042314
7 1 0 1.264686 0.000000 3.203433
8 1 0 3.310871 -0.000000 -0.636592
9 6 0 3.752058 -0.000000 2.130044
10 6 0 4.986777 -0.000000 1.600802
11 1 0 5.163686 -0.000000 0.518325
12 1 0 3.637212 -0.000000 3.224989
13 1 0 5.877632 -0.000000 2.239722
14 6 0 -1.370631 0.000000 -0.724322
15 1 0 -1.255785 0.000000 -1.819267
16 6 0 -2.605350 0.000000 -0.195079
17 1 0 -2.782260 0.000000 0.887398
18 1 0 -3.496205 0.000000 -0.833999
19 6 0 1.146840 -0.000000 -0.699358
20 1 0 1.116741 -0.000000 -1.797711
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421046 0.000000
3 C 2.454488 1.403352 0.000000
4 C 2.867804 2.463299 1.422647 0.000000
5 C 2.463299 2.819598 2.437612 1.421046 0.000000
6 H 2.186896 1.098089 2.164941 3.450802 3.917610
7 H 3.445390 2.166455 1.098765 2.181306 3.434850
8 H 3.450802 3.917610 3.439145 2.186896 1.098089
9 C 4.365844 3.819079 2.517594 1.498741 2.566004
10 C 5.300229 4.994823 3.785924 2.540178 3.075645
11 H 5.261563 5.252443 4.237406 2.839937 2.832674
12 H 4.898390 4.052986 2.650811 2.193374 3.498762
13 H 6.349906 5.936315 4.644997 3.528333 4.170554
14 C 1.498741 2.566004 3.846125 4.365844 3.819079
15 H 2.193374 3.498762 4.647844 4.898390 4.052986
16 C 2.540178 3.075645 4.476142 5.300229 4.994823
17 H 2.839937 2.832674 4.197357 5.261563 5.252443
18 H 3.528333 4.170554 5.569433 6.349906 5.936315
19 C 1.422647 2.437612 2.805810 2.454488 1.403352
20 H 2.181306 3.434850 3.904569 3.445390 2.166455
6 7 8 9 10
6 H 0.000000
7 H 2.482419 0.000000
8 H 5.015656 4.351168 0.000000
9 C 4.682324 2.709092 2.801592 0.000000
10 C 5.932672 4.052454 2.795459 1.343364 0.000000
11 H 6.280827 4.734132 2.183290 2.142507 1.096838
12 H 4.717316 2.372624 3.875345 1.100951 2.111708
13 H 6.809938 4.712538 3.855054 2.128402 1.096286
14 C 2.801592 4.729921 4.682324 5.864243 6.769257
15 H 3.875345 5.619634 4.717316 6.377738 7.118037
16 C 2.795459 5.150443 5.932672 6.769257 7.801639
17 H 2.183290 4.662809 6.280827 6.651427 7.801722
18 H 3.855054 6.242351 6.809938 7.830892 8.825488
19 C 3.439145 3.904569 2.164941 3.846125 4.476142
20 H 4.351168 5.003331 2.482419 4.729921 5.150443
11 12 13 14 15
11 H 0.000000
12 H 3.107436 0.000000
13 H 1.863579 2.447496 0.000000
14 C 6.651427 6.377738 7.830892 0.000000
15 H 6.831833 7.027512 8.207376 1.100951 0.000000
16 C 7.801722 7.118037 8.825488 1.343364 2.111708
17 H 7.954513 6.831833 8.764845 2.142507 3.107436
18 H 8.764845 8.207376 9.864917 2.128402 2.447496
19 C 4.197357 4.647844 5.569433 2.517594 2.650811
20 H 4.662809 5.619634 6.242351 2.709092 2.372624
16 17 18 19 20
16 C 0.000000
17 H 1.096838 0.000000
18 H 1.096286 1.863579 0.000000
19 C 3.785924 4.237406 4.644997 0.000000
20 H 4.052454 4.734132 4.712538 1.098765 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 9.49D-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 0.268029 1.408629 0.000000
2 6 0 -1.066924 0.921523 0.000000
3 6 0 -1.326150 -0.457679 -0.000000
4 6 0 -0.268029 -1.408629 0.000000
5 6 0 1.066924 -0.921523 0.000000
6 1 0 -1.907873 1.627643 0.000000
7 1 0 -2.366183 -0.812102 -0.000000
8 1 0 1.907873 -1.627643 0.000000
9 6 0 -0.603525 -2.869337 -0.000000
10 6 0 0.268029 -3.891600 -0.000000
11 1 0 1.354282 -3.739584 -0.000000
12 1 0 -1.683282 -3.084323 -0.000000
13 1 0 -0.078006 -4.931842 -0.000000
14 6 0 0.603525 2.869337 -0.000000
15 1 0 1.683282 3.084323 -0.000000
16 6 0 -0.268029 3.891600 -0.000000
17 1 0 -1.354282 3.739584 -0.000000
18 1 0 0.078006 4.931842 -0.000000
19 6 0 1.326150 0.457679 -0.000000
20 1 0 2.366183 0.812102 -0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6198755 0.6852406 0.5967308
Leave Link 202 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 445.8573369470 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= 5 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 Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 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= 5 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 Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 0.000335 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 (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 of the initial guess is 1-AG.
Generating alternative initial guess.
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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= -382.205440837276
Leave Link 401 at Wed Apr 4 10:19:01 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 ints in memory in symmetry-blocked form, NReq=2566258.
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.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 52428800 LenX= 51908911 LenY= 51904870
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -382.307710823843
DIIS: error= 1.95D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.307710823843 IErMin= 1 ErrMin= 1.95D-03
ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-04 BMatP= 2.74D-04
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.191 Goal= None Shift= 0.000
GapD= 0.191 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
RMSDP=5.77D-04 MaxDP=5.44D-03 OVMax= 4.88D-03
Cycle 2 Pass 0 IDiag 1:
E= -382.308227559657 Delta-E= -0.000516735814 Rises=F Damp=F
DIIS: error= 4.20D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.308227559657 IErMin= 2 ErrMin= 4.20D-04
ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-06 BMatP= 2.74D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03
Coeff-Com: -0.238D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.237D-01 0.102D+01
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.61D-04 MaxDP=3.66D-03 DE=-5.17D-04 OVMax= 2.27D-03
Cycle 3 Pass 0 IDiag 1:
E= -382.308207073384 Delta-E= 0.000020486272 Rises=F Damp=F
DIIS: error= 7.80D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -382.308227559657 IErMin= 2 ErrMin= 4.20D-04
ErrMax= 7.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 8.49D-06
IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01
Coeff-Com: -0.450D-01 0.677D+00 0.368D+00
Coeff-En: 0.000D+00 0.712D+00 0.288D+00
Coeff: -0.119D-01 0.703D+00 0.309D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=9.06D-05 MaxDP=2.24D-03 DE= 2.05D-05 OVMax= 1.76D-03
Cycle 4 Pass 0 IDiag 1:
E= -382.308239229303 Delta-E= -0.000032155919 Rises=F Damp=F
DIIS: error= 7.77D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.308239229303 IErMin= 4 ErrMin= 7.77D-05
ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 8.49D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.142D-01 0.176D+00 0.136D-01 0.825D+00
Coeff: -0.142D-01 0.176D+00 0.136D-01 0.825D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.15D-05 MaxDP=1.78D-04 DE=-3.22D-05 OVMax= 1.94D-04
Cycle 5 Pass 0 IDiag 1:
E= -382.308239569044 Delta-E= -0.000000339741 Rises=F Damp=F
DIIS: error= 1.68D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.308239569044 IErMin= 5 ErrMin= 1.68D-05
ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.91D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.928D-03-0.543D-02-0.463D-01 0.438D+00 0.615D+00
Coeff: -0.928D-03-0.543D-02-0.463D-01 0.438D+00 0.615D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=2.87D-06 MaxDP=4.58D-05 DE=-3.40D-07 OVMax= 4.77D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -382.308239278993 Delta-E= 0.000000290051 Rises=F Damp=F
DIIS: error= 1.66D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.308239278993 IErMin= 1 ErrMin= 1.66D-06
ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.28D-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=2.87D-06 MaxDP=4.58D-05 DE= 2.90D-07 OVMax= 5.26D-06
Cycle 7 Pass 1 IDiag 1:
E= -382.308239279192 Delta-E= -0.000000000198 Rises=F Damp=F
DIIS: error= 8.60D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.308239279192 IErMin= 2 ErrMin= 8.60D-07
ErrMax= 8.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 1.28D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.330D+00 0.670D+00
Coeff: 0.330D+00 0.670D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=2.09D-07 MaxDP=2.81D-06 DE=-1.98D-10 OVMax= 2.82D-06
Cycle 8 Pass 1 IDiag 1:
E= -382.308239279236 Delta-E= -0.000000000044 Rises=F Damp=F
DIIS: error= 5.29D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.308239279236 IErMin= 3 ErrMin= 5.29D-07
ErrMax= 5.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 4.18D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.809D-01 0.360D+00 0.559D+00
Coeff: 0.809D-01 0.360D+00 0.559D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=8.64D-08 MaxDP=1.67D-06 DE=-4.41D-11 OVMax= 1.29D-06
Cycle 9 Pass 1 IDiag 1:
E= -382.308239279250 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 1.96D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.308239279250 IErMin= 4 ErrMin= 1.96D-07
ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 1.29D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.770D-02 0.123D+00 0.308D+00 0.561D+00
Coeff: 0.770D-02 0.123D+00 0.308D+00 0.561D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=3.23D-08 MaxDP=7.68D-07 DE=-1.41D-11 OVMax= 6.74D-07
Cycle 10 Pass 1 IDiag 1:
E= -382.308239279251 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 6.82D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.308239279251 IErMin= 5 ErrMin= 6.82D-08
ErrMax= 6.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 1.45D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.437D-02 0.295D-01 0.111D+00 0.318D+00 0.546D+00
Coeff: -0.437D-02 0.295D-01 0.111D+00 0.318D+00 0.546D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=9.35D-09 MaxDP=1.89D-07 DE=-1.59D-12 OVMax= 2.13D-07
SCF Done: E(RB3LYP) = -382.308239279 A.U. after 10 cycles
NFock= 10 Conv=0.94D-08 -V/T= 2.0172
KE= 3.758431567309D+02 PE=-1.776334371465D+03 EE= 5.723256385075D+02
Leave Link 502 at Wed Apr 4 10:19:07 2018, MaxMem= 52428800 cpu: 5.9 elap: 5.9
(Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
Leave Link 701 at Wed Apr 4 10:19:07 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Wed Apr 4 10:19:07 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
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 IDoP0=0 IntGTp=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 Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 2.0 elap: 2.0
(Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
Dipole = 1.06581410D-14 5.32907052D-14 2.15785820D-33
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001231150 -0.000000000 -0.000926406
2 6 0.001520192 0.000000000 0.000331988
3 6 -0.001319908 -0.000000000 -0.000945076
4 6 0.001231150 0.000000000 0.000926406
5 6 -0.001520192 -0.000000000 -0.000331988
6 1 0.000253440 0.000000000 -0.000425041
7 1 0.000477948 0.000000000 -0.000130974
8 1 -0.000253440 -0.000000000 0.000425041
9 6 -0.001982311 -0.000000000 0.000576860
10 6 0.000595317 0.000000000 -0.000708768
11 1 0.000332310 0.000000000 0.000780312
12 1 0.000559860 0.000000000 -0.000358531
13 1 0.000159074 0.000000000 -0.000359610
14 6 0.001982311 0.000000000 -0.000576860
15 1 -0.000559860 -0.000000000 0.000358531
16 6 -0.000595317 -0.000000000 0.000708768
17 1 -0.000332310 -0.000000000 -0.000780312
18 1 -0.000159074 -0.000000000 0.000359610
19 6 0.001319908 0.000000000 0.000945076
20 1 -0.000477948 -0.000000000 0.000130974
-------------------------------------------------------------------
Cartesian Forces: Max 0.001982311 RMS 0.000691760
Leave Link 716 at Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 0.001112492 RMS 0.000390456
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 = .39046D-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=-8.37D-04 R= 1.14D+00
TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 8.4853D-01 2.1761D-01
Trust test= 1.14D+00 RLast= 7.25D-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 0.15579 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16039 0.16249 0.21848 0.22000 0.22246
Eigenvalues --- 0.22956 0.24428 0.25000 0.25493 0.33141
Eigenvalues --- 0.33293 0.33806 0.33871 0.33908 0.34116
Eigenvalues --- 0.34130 0.34165 0.34250 0.36836 0.37230
Eigenvalues --- 0.38272 0.42918 0.44749 0.47035 0.48228
Eigenvalues --- 0.49645 0.50599 0.56554 0.58763
RFO step: Lambda=-5.21785745D-05 EMin= 9.53087462D-03
Quartic linear search produced a step of 0.00031.
Iteration 1 RMS(Cart)= 0.00229420 RMS(Int)= 0.00000276
Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 7.89D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 18.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.68539 -0.00011 -0.00000 -0.00040 -0.00040 2.68498
R2 2.83221 -0.00033 -0.00001 -0.00175 -0.00176 2.83045
R3 2.68841 -0.00053 -0.00000 -0.00099 -0.00099 2.68742
R4 2.65195 -0.00079 -0.00000 -0.00195 -0.00195 2.65000
R5 2.07509 -0.00044 0.00000 -0.00111 -0.00110 2.07398
R6 2.68841 -0.00053 -0.00000 -0.00099 -0.00099 2.68742
R7 2.07637 -0.00012 0.00000 -0.00029 -0.00029 2.07607
R8 2.68539 -0.00011 -0.00000 -0.00040 -0.00040 2.68498
R9 2.83221 -0.00033 -0.00001 -0.00175 -0.00176 2.83045
R10 2.07509 -0.00044 0.00000 -0.00111 -0.00110 2.07398
R11 2.65195 -0.00079 -0.00000 -0.00195 -0.00195 2.65000
R12 2.53859 0.00111 -0.00000 0.00183 0.00183 2.54042
R13 2.08050 -0.00042 0.00000 -0.00117 -0.00117 2.07933
R14 2.07272 -0.00072 0.00000 -0.00192 -0.00191 2.07081
R15 2.07168 -0.00008 -0.00000 -0.00028 -0.00028 2.07140
R16 2.08050 -0.00042 0.00000 -0.00117 -0.00117 2.07933
R17 2.53859 0.00111 -0.00000 0.00183 0.00183 2.54042
R18 2.07272 -0.00072 0.00000 -0.00192 -0.00191 2.07081
R19 2.07168 -0.00008 -0.00000 -0.00028 -0.00028 2.07140
R20 2.07637 -0.00012 0.00000 -0.00029 -0.00029 2.07607
A1 2.14644 0.00034 -0.00000 0.00118 0.00117 2.14761
A2 2.05961 -0.00090 0.00000 -0.00364 -0.00364 2.05597
A3 2.07714 0.00056 0.00000 0.00246 0.00247 2.07960
A4 2.10646 0.00067 -0.00000 0.00286 0.00286 2.10932
A5 2.09325 -0.00056 -0.00000 -0.00299 -0.00299 2.09026
A6 2.08348 -0.00010 0.00000 0.00013 0.00013 2.08361
A7 2.11712 0.00023 -0.00000 0.00078 0.00078 2.11789
A8 2.08502 0.00038 0.00000 0.00282 0.00282 2.08784
A9 2.08105 -0.00062 0.00000 -0.00360 -0.00360 2.07745
A10 2.05961 -0.00090 0.00000 -0.00364 -0.00364 2.05597
A11 2.07714 0.00056 0.00000 0.00246 0.00247 2.07960
A12 2.14644 0.00034 -0.00000 0.00118 0.00117 2.14761
A13 2.09325 -0.00056 -0.00000 -0.00299 -0.00299 2.09026
A14 2.10646 0.00067 -0.00000 0.00286 0.00286 2.10932
A15 2.08348 -0.00010 0.00000 0.00013 0.00013 2.08361
A16 2.20984 0.00001 -0.00001 -0.00056 -0.00057 2.20927
A17 1.99310 0.00053 0.00000 0.00356 0.00357 1.99666
A18 2.08025 -0.00055 0.00000 -0.00300 -0.00300 2.07725
A19 2.13774 0.00036 0.00000 0.00249 0.00249 2.14023
A20 2.11447 0.00022 -0.00000 0.00121 0.00121 2.11568
A21 2.03097 -0.00058 -0.00000 -0.00370 -0.00370 2.02727
A22 1.99310 0.00053 0.00000 0.00356 0.00357 1.99666
A23 2.20984 0.00001 -0.00001 -0.00056 -0.00057 2.20927
A24 2.08025 -0.00055 0.00000 -0.00300 -0.00300 2.07725
A25 2.13774 0.00036 0.00000 0.00249 0.00249 2.14023
A26 2.11447 0.00022 -0.00000 0.00121 0.00121 2.11568
A27 2.03097 -0.00058 -0.00000 -0.00370 -0.00370 2.02727
A28 2.11712 0.00023 -0.00000 0.00078 0.00078 2.11789
A29 2.08105 -0.00062 0.00000 -0.00360 -0.00360 2.07745
A30 2.08502 0.00038 0.00000 0.00282 0.00282 2.08784
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 0.001112 0.000450 NO
RMS Force 0.000390 0.000300 NO
Maximum Displacement 0.007886 0.001800 NO
RMS Displacement 0.002293 0.001200 NO
Predicted change in Energy=-2.609645D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.075714 -0.000000 0.027160
2 6 0 -0.004412 -0.000000 1.446201
3 6 0 1.234010 -0.000000 2.104087
4 6 0 2.457141 0.000000 1.378563
5 6 0 2.385839 0.000000 -0.040479
6 1 0 -0.928600 -0.000000 2.038141
7 1 0 1.265564 -0.000000 3.202244
8 1 0 3.310027 0.000000 -0.632419
9 6 0 3.752024 0.000000 2.131368
10 6 0 4.987226 0.000000 1.600798
11 1 0 5.165842 0.000000 0.519628
12 1 0 3.641363 0.000000 3.226122
13 1 0 5.879222 0.000000 2.237873
14 6 0 -1.370597 -0.000000 -0.725645
15 1 0 -1.259936 -0.000000 -1.820399
16 6 0 -2.605800 -0.000000 -0.195076
17 1 0 -2.784415 -0.000000 0.886095
18 1 0 -3.497796 -0.000000 -0.832150
19 6 0 1.147417 0.000000 -0.698365
20 1 0 1.115863 0.000000 -1.796521
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.420832 0.000000
3 C 2.455403 1.402320 0.000000
4 C 2.870827 2.462482 1.422124 0.000000
5 C 2.462482 2.814875 2.434312 1.420832 0.000000
6 H 2.184367 1.097505 2.163616 3.449390 3.912310
7 H 3.446764 2.167146 1.098610 2.178455 3.430782
8 H 3.449390 3.912310 3.434867 2.184367 1.097505
9 C 4.367983 3.818412 2.518162 1.497811 2.565810
10 C 5.301859 4.994032 3.786811 2.539827 3.075875
11 H 5.264641 5.252625 4.239082 2.841625 2.835866
12 H 4.904082 4.057067 2.655995 2.194506 3.499574
13 H 6.352049 5.936657 4.647139 3.528322 4.170685
14 C 1.497811 2.565810 3.845954 4.367983 3.818412
15 H 2.194506 3.499574 4.649877 4.904082 4.057067
16 C 2.539827 3.075875 4.475521 5.301859 4.994032
17 H 2.841625 2.835866 4.198958 5.264641 5.252625
18 H 3.528322 4.170685 5.568794 6.352049 5.936657
19 C 1.422124 2.434312 2.803789 2.455403 1.402320
20 H 2.178455 3.430782 3.902397 3.446764 2.167146
6 7 8 9 10
6 H 0.000000
7 H 2.483846 0.000000
8 H 5.009776 4.345626 0.000000
9 C 4.681553 2.707261 2.798906 0.000000
10 C 5.931971 4.051592 2.792893 1.344332 0.000000
11 H 6.280773 4.733772 2.184321 2.143965 1.095825
12 H 4.721850 2.375919 3.872740 1.100333 2.110219
13 H 6.810752 4.713370 3.852186 2.129863 1.096139
14 C 2.798906 4.730503 4.681553 5.865473 6.770101
15 H 3.872740 5.621841 4.721850 6.382492 7.122614
16 C 2.792893 5.150654 5.931971 6.770101 7.802513
17 H 2.184321 4.665499 6.280773 6.654002 7.804436
18 H 3.852186 6.242269 6.810752 7.832134 8.826938
19 C 3.434867 3.902397 2.163616 3.845954 4.475521
20 H 4.345626 5.001006 2.483846 4.730503 5.150654
11 12 13 14 15
11 H 0.000000
12 H 3.106308 0.000000
13 H 1.860451 2.446354 0.000000
14 C 6.654002 6.382492 7.832134 0.000000
15 H 6.838593 7.034921 8.212013 1.100333 0.000000
16 C 7.804436 7.122614 8.826938 1.344332 2.110219
17 H 7.958699 6.838593 8.768462 2.143965 3.106308
18 H 8.768462 8.212013 9.866788 2.129863 2.446354
19 C 4.198958 4.649877 5.568794 2.518162 2.655995
20 H 4.665499 5.621841 6.242269 2.707261 2.375919
16 17 18 19 20
16 C 0.000000
17 H 1.095825 0.000000
18 H 1.096139 1.860451 0.000000
19 C 3.786811 4.239082 4.647139 0.000000
20 H 4.051592 4.733772 4.713370 1.098610 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 4.36D-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 0.269365 1.409913 0.000000
2 6 0 -1.064567 0.920640 -0.000000
3 6 0 -1.325232 -0.457241 -0.000000
4 6 0 -0.269365 -1.409913 0.000000
5 6 0 1.064567 -0.920640 -0.000000
6 1 0 -1.904139 1.627488 -0.000000
7 1 0 -2.364536 -0.813316 -0.000000
8 1 0 1.904139 -1.627488 -0.000000
9 6 0 -0.603914 -2.869884 -0.000000
10 6 0 0.269365 -3.891946 0.000000
11 1 0 1.354830 -3.741612 0.000000
12 1 0 -1.682180 -3.089142 -0.000000
13 1 0 -0.074249 -4.932835 0.000000
14 6 0 0.603914 2.869884 -0.000000
15 1 0 1.682180 3.089142 -0.000000
16 6 0 -0.269365 3.891946 0.000000
17 1 0 -1.354830 3.741612 0.000000
18 1 0 0.074249 4.932835 0.000000
19 6 0 1.325232 0.457241 -0.000000
20 1 0 2.364536 0.813316 -0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6275970 0.6849707 0.5966547
Leave Link 202 at Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 445.9235900866 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= 5 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 Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 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= 5 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 Wed Apr 4 10:19:10 2018, MaxMem= 52428800 cpu: 0.6 elap: 0.5
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 4 10:19:10 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 (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 of the initial guess is 1-AG.
Leave Link 401 at Wed Apr 4 10:19:10 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 ints in memory in symmetry-blocked form, NReq=2566258.
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.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 52428800 LenX= 51908911 LenY= 51904870
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.
Cycle 1 Pass 1 IDiag 1:
E= -382.308261359364
DIIS: error= 1.31D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.308261359364 IErMin= 1 ErrMin= 1.31D-04
ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 2.27D-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=5.38D-05 MaxDP=5.11D-04 OVMax= 7.23D-04
Cycle 2 Pass 1 IDiag 1:
E= -382.308265597852 Delta-E= -0.000004238487 Rises=F Damp=F
DIIS: error= 4.54D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.308265597852 IErMin= 2 ErrMin= 4.54D-05
ErrMax= 4.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 2.27D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.232D-01 0.102D+01
Coeff: -0.232D-01 0.102D+01
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.52D-05 MaxDP=3.27D-04 DE=-4.24D-06 OVMax= 2.34D-04
Cycle 3 Pass 1 IDiag 1:
E= -382.308265451383 Delta-E= 0.000000146468 Rises=F Damp=F
DIIS: error= 7.59D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -382.308265597852 IErMin= 2 ErrMin= 4.54D-05
ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 7.03D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.372D-01 0.658D+00 0.379D+00
Coeff: -0.372D-01 0.658D+00 0.379D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=9.59D-06 MaxDP=2.44D-04 DE= 1.46D-07 OVMax= 2.17D-04
Cycle 4 Pass 1 IDiag 1:
E= -382.308265699359 Delta-E= -0.000000247976 Rises=F Damp=F
DIIS: error= 7.17D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.308265699359 IErMin= 4 ErrMin= 7.17D-06
ErrMax= 7.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 7.03D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.142D-01 0.220D+00 0.166D+00 0.629D+00
Coeff: -0.142D-01 0.220D+00 0.166D+00 0.629D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.04D-06 MaxDP=1.59D-05 DE=-2.48D-07 OVMax= 8.37D-06
Cycle 5 Pass 1 IDiag 1:
E= -382.308265701657 Delta-E= -0.000000002297 Rises=F Damp=F
DIIS: error= 1.62D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.308265701657 IErMin= 5 ErrMin= 1.62D-06
ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.95D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.127D-02 0.881D-02 0.272D-01 0.198D+00 0.767D+00
Coeff: -0.127D-02 0.881D-02 0.272D-01 0.198D+00 0.767D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=2.97D-07 MaxDP=2.82D-06 DE=-2.30D-09 OVMax= 2.98D-06
Cycle 6 Pass 1 IDiag 1:
E= -382.308265701800 Delta-E= -0.000000000144 Rises=F Damp=F
DIIS: error= 4.21D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.308265701800 IErMin= 6 ErrMin= 4.21D-07
ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-12 BMatP= 1.01D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.360D-05-0.456D-02 0.628D-02 0.612D-01 0.341D+00 0.596D+00
Coeff: 0.360D-05-0.456D-02 0.628D-02 0.612D-01 0.341D+00 0.596D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=7.52D-08 MaxDP=1.24D-06 DE=-1.44D-10 OVMax= 1.09D-06
Cycle 7 Pass 1 IDiag 1:
E= -382.308265701809 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 9.71D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.308265701809 IErMin= 7 ErrMin= 9.71D-08
ErrMax= 9.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 8.61D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-03-0.275D-02 0.750D-03 0.108D-01 0.894D-01 0.265D+00
Coeff-Com: 0.637D+00
Coeff: 0.102D-03-0.275D-02 0.750D-03 0.108D-01 0.894D-01 0.265D+00
Coeff: 0.637D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.78D-08 MaxDP=2.48D-07 DE=-8.30D-12 OVMax= 2.05D-07
Cycle 8 Pass 1 IDiag 1:
E= -382.308265701810 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.49D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -382.308265701810 IErMin= 8 ErrMin= 1.49D-08
ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-14 BMatP= 6.18D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.244D-04-0.348D-03-0.157D-03-0.200D-02-0.250D-02 0.289D-01
Coeff-Com: 0.161D+00 0.815D+00
Coeff: 0.244D-04-0.348D-03-0.157D-03-0.200D-02-0.250D-02 0.289D-01
Coeff: 0.161D+00 0.815D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=3.61D-09 MaxDP=4.45D-08 DE=-1.25D-12 OVMax= 1.94D-08
SCF Done: E(RB3LYP) = -382.308265702 A.U. after 8 cycles
NFock= 8 Conv=0.36D-08 -V/T= 2.0172
KE= 3.758489407017D+02 PE=-1.776463527200D+03 EE= 5.723827307102D+02
Leave Link 502 at Wed Apr 4 10:19:17 2018, MaxMem= 52428800 cpu: 6.8 elap: 6.8
(Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
Leave Link 701 at Wed Apr 4 10:19:17 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Wed Apr 4 10:19:17 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
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 IDoP0=0 IntGTp=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 Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 1.9 elap: 1.9
(Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
Dipole =-7.10542736D-15 4.66293670D-15 7.19705454D-32
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000339821 -0.000000000 -0.000260377
2 6 0.000131243 0.000000000 0.000337390
3 6 -0.000349822 -0.000000000 0.000013381
4 6 0.000339821 0.000000000 0.000260377
5 6 -0.000131243 -0.000000000 -0.000337390
6 1 -0.000051440 -0.000000000 0.000050516
7 1 -0.000021697 -0.000000000 0.000023316
8 1 0.000051440 0.000000000 -0.000050516
9 6 -0.000092042 -0.000000000 -0.000258753
10 6 -0.000213208 -0.000000000 0.000208434
11 1 0.000079605 0.000000000 -0.000121677
12 1 0.000098235 0.000000000 0.000083156
13 1 0.000071694 0.000000000 0.000014323
14 6 0.000092042 0.000000000 0.000258753
15 1 -0.000098235 -0.000000000 -0.000083156
16 6 0.000213208 0.000000000 -0.000208434
17 1 -0.000079605 -0.000000000 0.000121677
18 1 -0.000071694 -0.000000000 -0.000014323
19 6 0.000349822 0.000000000 -0.000013381
20 1 0.000021697 0.000000000 -0.000023316
-------------------------------------------------------------------
Cartesian Forces: Max 0.000349822 RMS 0.000147250
Leave Link 716 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 0.000308721 RMS 0.000081836
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 = .81836D-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= -2.64D-05 DEPred=-2.61D-05 R= 1.01D+00
TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6592D-02
Trust test= 1.01D+00 RLast= 1.55D-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 0.14178 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009
Eigenvalues --- 0.16212 0.16403 0.22000 0.22061 0.22456
Eigenvalues --- 0.22954 0.23609 0.25000 0.25608 0.33293
Eigenvalues --- 0.33367 0.33863 0.33871 0.33908 0.34111
Eigenvalues --- 0.34130 0.34152 0.34250 0.37230 0.37335
Eigenvalues --- 0.38691 0.42902 0.44761 0.46197 0.48804
Eigenvalues --- 0.49643 0.52170 0.56554 0.60121
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3
RFO step: Lambda=-1.72072232D-06.
NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -2.64D-05 SmlDif= 1.00D-05
NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0
RMS Error= 0.2746253281D-03 NUsed= 2 OKEnD=T EnDIS=F
InvSVX: RCond= 6.03D-05 Info= 0 Equed=N FErr= 1.08D-15 BErr= 6.46D-17
DidBck=F Rises=F RFO-DIIS coefs: 1.07320 -0.07320
Iteration 1 RMS(Cart)= 0.00040983 RMS(Int)= 0.00000012
Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.83D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 9.97D-12 for atom 18.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.68498 0.00030 -0.00003 0.00068 0.00065 2.68563
R2 2.83045 -0.00009 -0.00013 -0.00024 -0.00037 2.83009
R3 2.68742 0.00031 -0.00007 0.00067 0.00060 2.68803
R4 2.65000 -0.00011 -0.00014 -0.00018 -0.00032 2.64968
R5 2.07398 0.00007 -0.00008 0.00026 0.00018 2.07416
R6 2.68742 0.00031 -0.00007 0.00067 0.00060 2.68803
R7 2.07607 0.00002 -0.00002 0.00008 0.00006 2.07613
R8 2.68498 0.00030 -0.00003 0.00068 0.00065 2.68563
R9 2.83045 -0.00009 -0.00013 -0.00024 -0.00037 2.83009
R10 2.07398 0.00007 -0.00008 0.00026 0.00018 2.07416
R11 2.65000 -0.00011 -0.00014 -0.00018 -0.00032 2.64968
R12 2.54042 -0.00010 0.00013 -0.00024 -0.00011 2.54031
R13 2.07933 0.00007 -0.00009 0.00026 0.00018 2.07951
R14 2.07081 0.00013 -0.00014 0.00049 0.00035 2.07116
R15 2.07140 0.00007 -0.00002 0.00019 0.00017 2.07157
R16 2.07933 0.00007 -0.00009 0.00026 0.00018 2.07951
R17 2.54042 -0.00010 0.00013 -0.00024 -0.00011 2.54031
R18 2.07081 0.00013 -0.00014 0.00049 0.00035 2.07116
R19 2.07140 0.00007 -0.00002 0.00019 0.00017 2.07157
R20 2.07607 0.00002 -0.00002 0.00008 0.00006 2.07613
A1 2.14761 -0.00004 0.00009 -0.00022 -0.00013 2.14748
A2 2.05597 -0.00002 -0.00027 0.00005 -0.00022 2.05576
A3 2.07960 0.00006 0.00018 0.00017 0.00035 2.07995
A4 2.10932 -0.00002 0.00021 -0.00018 0.00003 2.10935
A5 2.09026 0.00002 -0.00022 0.00023 0.00001 2.09027
A6 2.08361 -0.00001 0.00001 -0.00005 -0.00004 2.08357
A7 2.11789 0.00004 0.00006 0.00013 0.00019 2.11808
A8 2.08784 -0.00004 0.00021 -0.00033 -0.00012 2.08772
A9 2.07745 0.00000 -0.00026 0.00019 -0.00007 2.07738
A10 2.05597 -0.00002 -0.00027 0.00005 -0.00022 2.05576
A11 2.07960 0.00006 0.00018 0.00017 0.00035 2.07995
A12 2.14761 -0.00004 0.00009 -0.00022 -0.00013 2.14748
A13 2.09026 0.00002 -0.00022 0.00023 0.00001 2.09027
A14 2.10932 -0.00002 0.00021 -0.00018 0.00003 2.10935
A15 2.08361 -0.00001 0.00001 -0.00005 -0.00004 2.08357
A16 2.20927 0.00008 -0.00004 0.00033 0.00029 2.20956
A17 1.99666 0.00007 0.00026 0.00041 0.00067 1.99733
A18 2.07725 -0.00015 -0.00022 -0.00074 -0.00096 2.07629
A19 2.14023 0.00006 0.00018 0.00027 0.00045 2.14068
A20 2.11568 0.00000 0.00009 -0.00003 0.00006 2.11574
A21 2.02727 -0.00006 -0.00027 -0.00024 -0.00051 2.02676
A22 1.99666 0.00007 0.00026 0.00041 0.00067 1.99733
A23 2.20927 0.00008 -0.00004 0.00033 0.00029 2.20956
A24 2.07725 -0.00015 -0.00022 -0.00074 -0.00096 2.07629
A25 2.14023 0.00006 0.00018 0.00027 0.00045 2.14068
A26 2.11568 0.00000 0.00009 -0.00003 0.00006 2.11574
A27 2.02727 -0.00006 -0.00027 -0.00024 -0.00051 2.02676
A28 2.11789 0.00004 0.00006 0.00013 0.00019 2.11808
A29 2.07745 0.00000 -0.00026 0.00019 -0.00007 2.07738
A30 2.08784 -0.00004 0.00021 -0.00033 -0.00012 2.08772
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 0.000309 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.001829 0.001800 NO
RMS Displacement 0.000410 0.001200 YES
Predicted change in Energy=-8.603662D-07
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.075862 -0.000000 0.026976
2 6 0 -0.004525 -0.000000 1.446359
3 6 0 1.233736 0.000000 2.104185
4 6 0 2.457289 0.000000 1.378746
5 6 0 2.385952 0.000000 -0.040637
6 1 0 -0.928780 -0.000000 2.038370
7 1 0 1.265144 0.000000 3.202377
8 1 0 3.310207 0.000000 -0.632647
9 6 0 3.752112 0.000000 2.131268
10 6 0 4.987336 0.000000 1.600898
11 1 0 5.166622 0.000000 0.519652
12 1 0 3.642331 0.000000 3.226205
13 1 0 5.879352 0.000000 2.238101
14 6 0 -1.370685 -0.000000 -0.725546
15 1 0 -1.260904 -0.000000 -1.820483
16 6 0 -2.605909 -0.000000 -0.195175
17 1 0 -2.785195 -0.000000 0.886071
18 1 0 -3.497925 -0.000000 -0.832378
19 6 0 1.147690 -0.000000 -0.698462
20 1 0 1.116283 -0.000000 -1.796655
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421174 0.000000
3 C 2.455574 1.402150 0.000000
4 C 2.871260 2.462742 1.422442 0.000000
5 C 2.462742 2.815233 2.434720 1.421174 0.000000
6 H 2.184759 1.097599 2.163517 3.449719 3.912763
7 H 3.446950 2.166946 1.098641 2.178724 3.431231
8 H 3.449719 3.912763 3.435401 2.184759 1.097599
9 C 4.368229 3.818563 2.518521 1.497617 2.565845
10 C 5.302188 4.994252 3.787190 2.539781 3.076009
11 H 5.265583 5.253527 4.240086 2.842275 2.836556
12 H 4.905102 4.058006 2.657115 2.194864 3.500106
13 H 6.352452 5.936907 4.647545 3.528315 4.170910
14 C 1.497617 2.565845 3.845827 4.368229 3.818563
15 H 2.194864 3.500106 4.650403 4.905102 4.058006
16 C 2.539781 3.076009 4.475481 5.302188 4.994252
17 H 2.842275 2.836556 4.199477 5.265583 5.253527
18 H 3.528315 4.170910 5.568844 6.352452 5.936907
19 C 1.422442 2.434720 2.803968 2.455574 1.402150
20 H 2.178724 3.431231 3.902607 3.446950 2.166946
6 7 8 9 10
6 H 0.000000
7 H 2.483589 0.000000
8 H 5.010323 4.346228 0.000000
9 C 4.681813 2.707819 2.799019 0.000000
10 C 5.932268 4.052092 2.793114 1.344273 0.000000
11 H 6.281753 4.734823 2.184965 2.144329 1.096009
12 H 4.722923 2.377307 3.873119 1.100427 2.109659
13 H 6.811061 4.713889 3.852493 2.129921 1.096230
14 C 2.799019 4.730345 4.681813 5.865529 6.770286
15 H 3.873119 5.622280 4.722923 6.383311 7.123647
16 C 2.793114 5.150574 5.932268 6.770286 7.802772
17 H 2.184965 4.665889 6.281753 6.654840 7.805332
18 H 3.852493 6.242281 6.811061 7.832384 8.827258
19 C 3.435401 3.902607 2.163517 3.845827 4.475481
20 H 4.346228 5.001247 2.483589 4.730345 5.150574
11 12 13 14 15
11 H 0.000000
12 H 3.106267 0.000000
13 H 1.860390 2.445529 0.000000
14 C 6.654840 6.383311 7.832384 0.000000
15 H 6.840272 7.036389 8.213121 1.100427 0.000000
16 C 7.805332 7.123647 8.827258 1.344273 2.109659
17 H 7.960255 6.840272 8.769399 2.144329 3.106267
18 H 8.769399 8.213121 9.867176 2.129921 2.445529
19 C 4.199477 4.650403 5.568844 2.518521 2.657115
20 H 4.665889 5.622280 6.242281 2.707819 2.377307
16 17 18 19 20
16 C 0.000000
17 H 1.096009 0.000000
18 H 1.096230 1.860390 0.000000
19 C 3.787190 4.240086 4.647545 0.000000
20 H 4.052092 4.734823 4.713889 1.098641 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 5.18D-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 0.269445 1.410118 -0.000000
2 6 0 -1.064785 0.920662 -0.000000
3 6 0 -1.325389 -0.457058 -0.000000
4 6 0 -0.269445 -1.410118 0.000000
5 6 0 1.064785 -0.920662 -0.000000
6 1 0 -1.904470 1.627522 -0.000000
7 1 0 -2.364759 -0.813041 -0.000000
8 1 0 1.904470 -1.627522 -0.000000
9 6 0 -0.603688 -2.869960 0.000000
10 6 0 0.269445 -3.892070 0.000000
11 1 0 1.355175 -3.742314 0.000000
12 1 0 -1.681859 -3.090152 0.000000
13 1 0 -0.074247 -4.933029 0.000000
14 6 0 0.603688 2.869960 -0.000000
15 1 0 1.681859 3.090152 -0.000000
16 6 0 -0.269445 3.892070 -0.000000
17 1 0 -1.355175 3.742314 -0.000000
18 1 0 0.074247 4.933029 -0.000000
19 6 0 1.325389 0.457058 -0.000000
20 1 0 2.364759 0.813041 -0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6266363 0.6849065 0.5965900
Leave Link 202 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 445.8952146436 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= 5 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 Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 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= 5 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 Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 (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 of the initial guess is 1-AG.
Leave Link 401 at Wed Apr 4 10:19:20 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 ints in memory in symmetry-blocked form, NReq=2566258.
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.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 52428800 LenX= 51908911 LenY= 51904870
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.
Cycle 1 Pass 1 IDiag 1:
E= -382.308266413588
DIIS: error= 2.89D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.308266413588 IErMin= 1 ErrMin= 2.89D-05
ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 8.96D-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=1.15D-05 MaxDP=9.89D-05 OVMax= 1.65D-04
Cycle 2 Pass 1 IDiag 1:
E= -382.308266593628 Delta-E= -0.000000180040 Rises=F Damp=F
DIIS: error= 1.04D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.308266593628 IErMin= 2 ErrMin= 1.04D-05
ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 8.96D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.450D-01 0.955D+00
Coeff: 0.450D-01 0.955D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=3.71D-06 MaxDP=7.11D-05 DE=-1.80D-07 OVMax= 3.46D-05
Cycle 3 Pass 1 IDiag 1:
E= -382.308266588155 Delta-E= 0.000000005473 Rises=F Damp=F
DIIS: error= 1.57D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -382.308266593628 IErMin= 2 ErrMin= 1.04D-05
ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 6.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.327D-01 0.591D+00 0.442D+00
Coeff: -0.327D-01 0.591D+00 0.442D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=2.35D-06 MaxDP=5.73D-05 DE= 5.47D-09 OVMax= 5.07D-05
Cycle 4 Pass 1 IDiag 1:
E= -382.308266601499 Delta-E= -0.000000013343 Rises=F Damp=F
DIIS: error= 3.05D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.308266601499 IErMin= 4 ErrMin= 3.05D-06
ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 6.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.204D-01 0.285D+00 0.256D+00 0.479D+00
Coeff: -0.204D-01 0.285D+00 0.256D+00 0.479D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=4.53D-07 MaxDP=9.24D-06 DE=-1.33D-08 OVMax= 7.33D-06
Cycle 5 Pass 1 IDiag 1:
E= -382.308266602001 Delta-E= -0.000000000503 Rises=F Damp=F
DIIS: error= 4.44D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.308266602001 IErMin= 5 ErrMin= 4.44D-07
ErrMax= 4.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 3.77D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.461D-02 0.490D-01 0.600D-01 0.170D+00 0.726D+00
Coeff: -0.461D-02 0.490D-01 0.600D-01 0.170D+00 0.726D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=9.09D-08 MaxDP=1.39D-06 DE=-5.03D-10 OVMax= 1.31D-06
Cycle 6 Pass 1 IDiag 1:
E= -382.308266602011 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 1.37D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.308266602011 IErMin= 6 ErrMin= 1.37D-07
ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.182D-03-0.464D-02 0.322D-02 0.281D-01 0.323D+00 0.651D+00
Coeff: -0.182D-03-0.464D-02 0.322D-02 0.281D-01 0.323D+00 0.651D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=3.12D-08 MaxDP=3.63D-07 DE=-1.02D-11 OVMax= 4.40D-07
Cycle 7 Pass 1 IDiag 1:
E= -382.308266602015 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 2.06D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.308266602015 IErMin= 7 ErrMin= 2.06D-08
ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-14 BMatP= 1.50D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.128D-03-0.390D-02-0.126D-02 0.412D-02 0.946D-01 0.247D+00
Coeff-Com: 0.660D+00
Coeff: 0.128D-03-0.390D-02-0.126D-02 0.412D-02 0.946D-01 0.247D+00
Coeff: 0.660D+00
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=5.69D-09 MaxDP=6.25D-08 DE=-3.87D-12 OVMax= 2.90D-08
SCF Done: E(RB3LYP) = -382.308266602 A.U. after 7 cycles
NFock= 7 Conv=0.57D-08 -V/T= 2.0172
KE= 3.758473007439D+02 PE=-1.776406416010D+03 EE= 5.723556340208D+02
Leave Link 502 at Wed Apr 4 10:19:26 2018, MaxMem= 52428800 cpu: 5.9 elap: 6.0
(Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
Leave Link 701 at Wed Apr 4 10:19:26 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Wed Apr 4 10:19:26 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
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 IDoP0=0 IntGTp=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 Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 2.0 elap: 2.0
(Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
Dipole = 0.00000000D+00-2.53130850D-14 1.24001096D-31
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000020958 -0.000000000 -0.000043839
2 6 -0.000033724 -0.000000000 0.000010945
3 6 0.000019977 0.000000000 -0.000002114
4 6 0.000020958 0.000000000 0.000043839
5 6 0.000033724 0.000000000 -0.000010945
6 1 0.000002481 0.000000000 -0.000002586
7 1 -0.000004506 -0.000000000 0.000003344
8 1 -0.000002481 -0.000000000 0.000002586
9 6 -0.000035587 -0.000000000 -0.000045155
10 6 0.000012583 0.000000000 -0.000006266
11 1 0.000008836 0.000000000 0.000008133
12 1 -0.000000708 -0.000000000 0.000006098
13 1 -0.000003106 -0.000000000 0.000001871
14 6 0.000035587 0.000000000 0.000045155
15 1 0.000000708 0.000000000 -0.000006098
16 6 -0.000012583 -0.000000000 0.000006266
17 1 -0.000008836 -0.000000000 -0.000008133
18 1 0.000003106 0.000000000 -0.000001871
19 6 -0.000019977 -0.000000000 0.000002114
20 1 0.000004506 0.000000000 -0.000003344
-------------------------------------------------------------------
Cartesian Forces: Max 0.000045155 RMS 0.000016087
Leave Link 716 at Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 0.000035657 RMS 0.000010229
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 = .10229D-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= -9.00D-07 DEPred=-8.60D-07 R= 1.05D+00
Trust test= 1.05D+00 RLast= 2.61D-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 0.13783 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019
Eigenvalues --- 0.16104 0.16722 0.21788 0.22000 0.22106
Eigenvalues --- 0.22954 0.23339 0.25000 0.25742 0.33268
Eigenvalues --- 0.33293 0.33842 0.33871 0.33908 0.34073
Eigenvalues --- 0.34130 0.34137 0.34250 0.37230 0.37366
Eigenvalues --- 0.38368 0.42903 0.44761 0.47558 0.48647
Eigenvalues --- 0.49643 0.51804 0.56554 0.60923
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3
RFO step: Lambda=-3.24923835D-08.
NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -9.00D-07 SmlDif= 1.00D-05
NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0
RMS Error= 0.4456428889D-04 NUsed= 3 OKEnD=F EnDIS=F
InvSVX: RCond= 7.73D-07 Info= 0 Equed=N FErr= 1.68D-15 BErr= 1.02D-16
DidBck=F Rises=F RFO-DIIS coefs: 1.08325 -0.08559 0.00234
Iteration 1 RMS(Cart)= 0.00013448 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 6.78D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
ClnCor: largest displacement from symmetrization is 1.76D-12 for atom 18.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.68563 0.00001 0.00005 -0.00003 0.00003 2.68566
R2 2.83009 -0.00003 -0.00003 -0.00009 -0.00012 2.82997
R3 2.68803 0.00001 0.00005 -0.00003 0.00002 2.68805
R4 2.64968 0.00002 -0.00002 0.00006 0.00004 2.64972
R5 2.07416 -0.00000 0.00002 -0.00003 -0.00001 2.07415
R6 2.68803 0.00001 0.00005 -0.00003 0.00002 2.68805
R7 2.07613 0.00000 0.00001 0.00000 0.00001 2.07614
R8 2.68563 0.00001 0.00005 -0.00003 0.00003 2.68566
R9 2.83009 -0.00003 -0.00003 -0.00009 -0.00012 2.82997
R10 2.07416 -0.00000 0.00002 -0.00003 -0.00001 2.07415
R11 2.64968 0.00002 -0.00002 0.00006 0.00004 2.64972
R12 2.54031 0.00002 -0.00001 0.00004 0.00003 2.54034
R13 2.07951 0.00001 0.00002 0.00000 0.00002 2.07953
R14 2.07116 -0.00001 0.00003 -0.00005 -0.00002 2.07114
R15 2.07157 -0.00000 0.00001 -0.00002 -0.00000 2.07157
R16 2.07951 0.00001 0.00002 0.00000 0.00002 2.07953
R17 2.54031 0.00002 -0.00001 0.00004 0.00003 2.54034
R18 2.07116 -0.00001 0.00003 -0.00005 -0.00002 2.07114
R19 2.07157 -0.00000 0.00001 -0.00002 -0.00000 2.07157
R20 2.07613 0.00000 0.00001 0.00000 0.00001 2.07614
A1 2.14748 -0.00000 -0.00001 -0.00001 -0.00003 2.14745
A2 2.05576 0.00000 -0.00001 0.00000 -0.00001 2.05575
A3 2.07995 0.00000 0.00002 0.00001 0.00003 2.07998
A4 2.10935 -0.00001 -0.00000 -0.00003 -0.00004 2.10931
A5 2.09027 0.00000 0.00001 0.00000 0.00001 2.09028
A6 2.08357 0.00001 -0.00000 0.00003 0.00003 2.08360
A7 2.11808 0.00001 0.00001 0.00003 0.00004 2.11812
A8 2.08772 -0.00001 -0.00002 -0.00003 -0.00005 2.08768
A9 2.07738 0.00000 0.00000 0.00000 0.00001 2.07739
A10 2.05576 0.00000 -0.00001 0.00000 -0.00001 2.05575
A11 2.07995 0.00000 0.00002 0.00001 0.00003 2.07998
A12 2.14748 -0.00000 -0.00001 -0.00001 -0.00003 2.14745
A13 2.09027 0.00000 0.00001 0.00000 0.00001 2.09028
A14 2.10935 -0.00001 -0.00000 -0.00003 -0.00004 2.10931
A15 2.08357 0.00001 -0.00000 0.00003 0.00003 2.08360
A16 2.20956 0.00004 0.00003 0.00014 0.00017 2.20973
A17 1.99733 -0.00002 0.00005 -0.00011 -0.00006 1.99727
A18 2.07629 -0.00002 -0.00007 -0.00003 -0.00011 2.07619
A19 2.14068 0.00002 0.00003 0.00008 0.00011 2.14080
A20 2.11574 -0.00001 0.00000 -0.00007 -0.00007 2.11567
A21 2.02676 -0.00000 -0.00003 -0.00001 -0.00005 2.02672
A22 1.99733 -0.00002 0.00005 -0.00011 -0.00006 1.99727
A23 2.20956 0.00004 0.00003 0.00014 0.00017 2.20973
A24 2.07629 -0.00002 -0.00007 -0.00003 -0.00011 2.07619
A25 2.14068 0.00002 0.00003 0.00008 0.00011 2.14080
A26 2.11574 -0.00001 0.00000 -0.00007 -0.00007 2.11567
A27 2.02676 -0.00000 -0.00003 -0.00001 -0.00005 2.02672
A28 2.11808 0.00001 0.00001 0.00003 0.00004 2.11812
A29 2.07738 0.00000 0.00000 0.00000 0.00001 2.07739
A30 2.08772 -0.00001 -0.00002 -0.00003 -0.00005 2.08768
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 0.000036 0.000450 YES
RMS Force 0.000010 0.000300 YES
Maximum Displacement 0.000678 0.001800 YES
RMS Displacement 0.000134 0.001200 YES
Predicted change in Energy=-1.924880D-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) 1.0986 -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) 1.0986 -DE/DX = 0.0 !
! A1 A(2,1,14) 123.0414 -DE/DX = 0.0 !
! A2 A(2,1,19) 117.7863 -DE/DX = 0.0 !
! A3 A(14,1,19) 119.1723 -DE/DX = 0.0 !
! A4 A(1,2,3) 120.8567 -DE/DX = 0.0 !
! A5 A(1,2,6) 119.7635 -DE/DX = 0.0 !
! A6 A(3,2,6) 119.3799 -DE/DX = 0.0 !
! A7 A(2,3,4) 121.357 -DE/DX = 0.0 !
! A8 A(2,3,7) 119.6176 -DE/DX = 0.0 !
! A9 A(4,3,7) 119.0253 -DE/DX = 0.0 !
! A10 A(3,4,5) 117.7863 -DE/DX = 0.0 !
! A11 A(3,4,9) 119.1723 -DE/DX = 0.0 !
! A12 A(5,4,9) 123.0414 -DE/DX = 0.0 !
! A13 A(4,5,8) 119.7635 -DE/DX = 0.0 !
! A14 A(4,5,19) 120.8567 -DE/DX = 0.0 !
! A15 A(8,5,19) 119.3799 -DE/DX = 0.0 !
! A16 A(4,9,10) 126.5985 -DE/DX = 0.0 !
! A17 A(4,9,12) 114.4387 -DE/DX = 0.0 !
! A18 A(10,9,12) 118.9628 -DE/DX = 0.0 !
! A19 A(9,10,11) 122.6521 -DE/DX = 0.0 !
! A20 A(9,10,13) 121.2229 -DE/DX = 0.0 !
! A21 A(11,10,13) 116.125 -DE/DX = 0.0 !
! A22 A(1,14,15) 114.4387 -DE/DX = 0.0 !
! A23 A(1,14,16) 126.5985 -DE/DX = 0.0 !
! A24 A(15,14,16) 118.9628 -DE/DX = 0.0 !
! A25 A(14,16,17) 122.6521 -DE/DX = 0.0 !
! A26 A(14,16,18) 121.2229 -DE/DX = 0.0 !
! A27 A(17,16,18) 116.125 -DE/DX = 0.0 !
! A28 A(1,19,5) 121.357 -DE/DX = 0.0 !
! A29 A(1,19,20) 119.0253 -DE/DX = 0.0 !
! A30 A(5,19,20) 119.6176 -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.
Largest change from initial coordinates is atom 18 2.069 Angstoms.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.075862 -0.000000 0.026976
2 6 0 -0.004525 -0.000000 1.446359
3 6 0 1.233736 -0.000000 2.104185
4 6 0 2.457289 0.000000 1.378746
5 6 0 2.385952 0.000000 -0.040637
6 1 0 -0.928780 -0.000000 2.038370
7 1 0 1.265144 -0.000000 3.202377
8 1 0 3.310207 0.000000 -0.632647
9 6 0 3.752112 0.000000 2.131268
10 6 0 4.987336 0.000000 1.600898
11 1 0 5.166622 0.000000 0.519652
12 1 0 3.642331 0.000000 3.226205
13 1 0 5.879352 0.000000 2.238101
14 6 0 -1.370685 -0.000000 -0.725546
15 1 0 -1.260904 -0.000000 -1.820483
16 6 0 -2.605909 -0.000000 -0.195175
17 1 0 -2.785195 -0.000000 0.886071
18 1 0 -3.497925 -0.000000 -0.832378
19 6 0 1.147690 0.000000 -0.698462
20 1 0 1.116283 0.000000 -1.796655
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421174 0.000000
3 C 2.455574 1.402150 0.000000
4 C 2.871260 2.462742 1.422442 0.000000
5 C 2.462742 2.815233 2.434720 1.421174 0.000000
6 H 2.184759 1.097599 2.163517 3.449719 3.912763
7 H 3.446950 2.166946 1.098641 2.178724 3.431231
8 H 3.449719 3.912763 3.435401 2.184759 1.097599
9 C 4.368229 3.818563 2.518521 1.497617 2.565845
10 C 5.302188 4.994252 3.787190 2.539781 3.076009
11 H 5.265583 5.253527 4.240086 2.842275 2.836556
12 H 4.905102 4.058006 2.657115 2.194864 3.500106
13 H 6.352452 5.936907 4.647545 3.528315 4.170910
14 C 1.497617 2.565845 3.845827 4.368229 3.818563
15 H 2.194864 3.500106 4.650403 4.905102 4.058006
16 C 2.539781 3.076009 4.475481 5.302188 4.994252
17 H 2.842275 2.836556 4.199477 5.265583 5.253527
18 H 3.528315 4.170910 5.568844 6.352452 5.936907
19 C 1.422442 2.434720 2.803968 2.455574 1.402150
20 H 2.178724 3.431231 3.902607 3.446950 2.166946
6 7 8 9 10
6 H 0.000000
7 H 2.483589 0.000000
8 H 5.010323 4.346228 0.000000
9 C 4.681813 2.707819 2.799019 0.000000
10 C 5.932268 4.052092 2.793114 1.344273 0.000000
11 H 6.281753 4.734823 2.184965 2.144329 1.096009
12 H 4.722923 2.377307 3.873119 1.100427 2.109659
13 H 6.811061 4.713889 3.852493 2.129921 1.096230
14 C 2.799019 4.730345 4.681813 5.865529 6.770286
15 H 3.873119 5.622280 4.722923 6.383311 7.123647
16 C 2.793114 5.150574 5.932268 6.770286 7.802772
17 H 2.184965 4.665889 6.281753 6.654840 7.805332
18 H 3.852493 6.242281 6.811061 7.832384 8.827258
19 C 3.435401 3.902607 2.163517 3.845827 4.475481
20 H 4.346228 5.001247 2.483589 4.730345 5.150574
11 12 13 14 15
11 H 0.000000
12 H 3.106267 0.000000
13 H 1.860390 2.445529 0.000000
14 C 6.654840 6.383311 7.832384 0.000000
15 H 6.840272 7.036389 8.213121 1.100427 0.000000
16 C 7.805332 7.123647 8.827258 1.344273 2.109659
17 H 7.960255 6.840272 8.769399 2.144329 3.106267
18 H 8.769399 8.213121 9.867176 2.129921 2.445529
19 C 4.199477 4.650403 5.568844 2.518521 2.657115
20 H 4.665889 5.622280 6.242281 2.707819 2.377307
16 17 18 19 20
16 C 0.000000
17 H 1.096009 0.000000
18 H 1.096230 1.860390 0.000000
19 C 3.787190 4.240086 4.647545 0.000000
20 H 4.052092 4.734823 4.713889 1.098641 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 2.27D-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 0.269445 1.410118 0.000000
2 6 0 -1.064785 0.920662 0.000000
3 6 0 -1.325389 -0.457058 -0.000000
4 6 0 -0.269445 -1.410118 0.000000
5 6 0 1.064785 -0.920662 0.000000
6 1 0 -1.904470 1.627522 0.000000
7 1 0 -2.364759 -0.813041 -0.000000
8 1 0 1.904470 -1.627522 0.000000
9 6 0 -0.603688 -2.869960 -0.000000
10 6 0 0.269445 -3.892070 -0.000000
11 1 0 1.355175 -3.742314 -0.000000
12 1 0 -1.681859 -3.090152 -0.000000
13 1 0 -0.074247 -4.933029 -0.000000
14 6 0 0.603688 2.869960 -0.000000
15 1 0 1.681859 3.090152 -0.000000
16 6 0 -0.269445 3.892070 -0.000000
17 1 0 -1.355175 3.742314 -0.000000
18 1 0 0.074247 4.933029 -0.000000
19 6 0 1.325389 0.457058 -0.000000
20 1 0 2.364759 0.813041 -0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6266363 0.6849065 0.5965900
Leave Link 202 at Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/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 -- -10.02022 -10.02017 -10.00811 -10.00811 -10.00679
Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233
Alpha occ. eigenvalues -- -0.80951 -0.75398 -0.71797 -0.69979 -0.66751
Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53166 -0.51018 -0.45745
Alpha occ. eigenvalues -- -0.43936 -0.41061 -0.39795 -0.39607 -0.37397
Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29279
Alpha occ. eigenvalues -- -0.28745 -0.26354 -0.21245 -0.19505 -0.15308
Alpha virt. eigenvalues -- 0.03742 0.09037 0.11061 0.18220 0.27253
Alpha virt. eigenvalues -- 0.33223 0.34074 0.37937 0.38145 0.41097
Alpha virt. eigenvalues -- 0.41196 0.42674 0.43962 0.45274 0.47826
Alpha virt. eigenvalues -- 0.52626 0.54580 0.57601 0.59946 0.62500
Alpha virt. eigenvalues -- 0.63968 0.68283 0.71722 0.77955 0.79458
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.778685 0.488314 -0.027151 -0.009775 -0.026978 -0.024563
2 C 0.488314 4.810697 0.508964 -0.026978 -0.010504 0.387886
3 C -0.027151 0.508964 4.815051 0.488803 -0.030714 -0.025273
4 C -0.009775 -0.026978 0.488803 4.778685 0.488314 0.001331
5 C -0.026978 -0.010504 -0.030714 0.488314 4.810697 0.000032
6 H -0.024563 0.387886 -0.025273 0.001331 0.000032 0.586975
7 H 0.001335 -0.025216 0.387929 -0.025299 0.001342 -0.003828
8 H 0.001331 0.000032 0.001347 -0.024563 0.387886 0.000002
9 C 0.000016 0.000818 -0.028764 0.411854 -0.024069 -0.000015
10 C 0.000000 -0.000007 0.000680 -0.023790 -0.003966 0.000000
11 H -0.000000 -0.000000 0.000012 -0.003531 -0.000561 0.000000
12 H -0.000001 0.000022 -0.003961 -0.026065 0.001086 -0.000002
13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 -0.000000
14 C 0.411854 -0.024069 0.000749 0.000016 0.000818 -0.003039
15 H -0.026065 0.001086 -0.000017 -0.000001 0.000022 0.000019
16 C -0.023790 -0.003966 0.000015 0.000000 -0.000007 -0.000606
17 H -0.003531 -0.000561 -0.000012 -0.000000 -0.000000 0.000562
18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017
19 C 0.488803 -0.030714 -0.011069 -0.027151 0.508964 0.001347
20 H -0.025299 0.001342 0.000039 0.001335 -0.025216 -0.000034
7 8 9 10 11 12
1 C 0.001335 0.001331 0.000016 0.000000 -0.000000 -0.000001
2 C -0.025216 0.000032 0.000818 -0.000007 -0.000000 0.000022
3 C 0.387929 0.001347 -0.028764 0.000680 0.000012 -0.003961
4 C -0.025299 -0.024563 0.411854 -0.023790 -0.003531 -0.026065
5 C 0.001342 0.387886 -0.024069 -0.003966 -0.000561 0.001086
6 H -0.003828 0.000002 -0.000015 0.000000 0.000000 -0.000002
7 H 0.588887 -0.000034 -0.003902 0.000029 0.000001 0.001033
8 H -0.000034 0.586975 -0.003039 -0.000606 0.000562 0.000019
9 C -0.003902 -0.003039 4.798265 0.586090 -0.023812 0.386251
10 C 0.000029 -0.000606 0.586090 4.849822 0.385946 -0.027666
11 H 0.000001 0.000562 -0.023812 0.385946 0.586748 0.002044
12 H 0.001033 0.000019 0.386251 -0.027666 0.002044 0.595464
13 H -0.000002 -0.000017 -0.024048 0.388265 -0.023726 -0.005093
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 -0.025273 0.000749 0.000015 -0.000012 -0.000017
20 H 0.000002 -0.003828 -0.000014 0.000000 0.000002 0.000000
13 14 15 16 17 18
1 C 0.000000 0.411854 -0.026065 -0.023790 -0.003531 0.001320
2 C 0.000000 -0.024069 0.001086 -0.003966 -0.000561 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 -0.003039 0.000019 -0.000606 0.000562 -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 -0.024048 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 -0.023726 0.000000 -0.000000 0.000000 -0.000000 0.000000
12 H -0.005093 -0.000000 0.000000 0.000000 -0.000000 -0.000000
13 H 0.583955 -0.000000 -0.000000 0.000000 0.000000 -0.000000
14 C -0.000000 4.798265 0.386251 0.586090 -0.023812 -0.024048
15 H -0.000000 0.386251 0.595464 -0.027666 0.002044 -0.005093
16 C 0.000000 0.586090 -0.027666 4.849822 0.385946 0.388265
17 H 0.000000 -0.023812 0.002044 0.385946 0.586748 -0.023726
18 H -0.000000 -0.024048 -0.005093 0.388265 -0.023726 0.583955
19 C 0.000000 -0.028764 -0.003961 0.000680 0.000012 -0.000016
20 H -0.000000 -0.003902 0.001033 0.000029 0.000001 -0.000002
19 20
1 C 0.488803 -0.025299
2 C -0.030714 0.001342
3 C -0.011069 0.000039
4 C -0.027151 0.001335
5 C 0.508964 -0.025216
6 H 0.001347 -0.000034
7 H 0.000039 0.000002
8 H -0.025273 -0.003828
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 -0.028764 -0.003902
15 H -0.003961 0.001033
16 C 0.000680 0.000029
17 H 0.000012 0.000001
18 H -0.000016 -0.000002
19 C 4.815051 0.387929
20 H 0.387929 0.588887
Mulliken charges:
1
1 C -0.004504
2 C -0.077163
3 C -0.076614
4 C -0.004504
5 C -0.077163
6 H 0.079223
7 H 0.077694
8 H 0.079223
9 C -0.076380
10 C -0.154812
11 H 0.076327
12 H 0.076884
13 H 0.079344
14 C -0.076380
15 H 0.076884
16 C -0.154812
17 H 0.076327
18 H 0.079344
19 C -0.076614
20 H 0.077694
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.004504
2 C 0.002060
3 C 0.001080
4 C -0.004504
5 C 0.002060
9 C 0.000505
10 C 0.000859
14 C 0.000505
16 C 0.000859
19 C 0.001080
Electronic spatial extent (au): <R**2>= 1861.7945
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= -50.2214 YY= -50.7163 ZZ= -58.6254
XY= 0.0592 XZ= -0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.9663 YY= 2.4714 ZZ= -5.4377
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= -330.0839 YYYY= -1862.0830 ZZZZ= -47.6115 XXXY= -13.8278
XXXZ= -0.0000 YYYX= -8.0698 YYYZ= 0.0000 ZZZX= -0.0000
ZZZY= 0.0000 XXYY= -367.7292 XXZZ= -72.2575 YYZZ= -367.5501
XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -5.8273
N-N= 4.458952146436D+02 E-N=-1.776406417575D+03 KE= 3.758473007439D+02
Symmetry AG KE= 1.814054557872D+02
Symmetry BG KE= 7.823289115055D+00
Symmetry AU KE= 4.696944386325D+00
Symmetry BU KE= 1.819216114554D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l9999.exe)
B after Tr= 0.007017 0.000000 -0.011816
Rot= 0.999997 0.000000 0.002630 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=1.4211744
B2=1.40215034
B3=1.42244218
B4=1.4211744
B5=1.09759899
B6=1.09864124
B7=1.09759899
B8=1.49761664
B9=1.3442734
B10=1.09600932
B11=1.10042675
B12=1.09623016
B13=1.49761664
B14=1.10042675
B15=1.3442734
B16=1.09600932
B17=1.09623016
B18=1.40215034
B19=1.09864124
A1=120.85667075
A2=121.35704674
A3=117.78628251
A4=119.76346486
A5=119.61760686
A6=119.76346486
A7=119.17231374
A8=126.59849964
A9=122.65211116
A10=114.43871548
A11=121.22293053
A12=123.04140375
A13=114.43871548
A14=126.59849964
A15=122.65211116
A16=121.22293053
A17=120.85667075
A18=119.61760686
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\GINC-QNODE4109\FOpt\RB3LYP\STO-3G\C10H10\ASR731\04-Apr-2018\0\\#p
b3lyp/sto-3g opt\\Title Card Required\\0,1\C,-0.0758620095,0.,0.026976
172\C,-0.0045249089,0.,1.4463590272\C,1.233736384,0.,2.1041846497\C,2.
4572888655,0.,1.3787460974\C,2.3859517648,0.,-0.0406367578\H,-0.928779
65,0.,2.038369764\H,1.2651436192,0.,3.2023768764\H,3.3102065059,0.,-0.
6326474946\C,3.7521118658,0.,2.1312678481\C,4.9873358742,0.,1.60089758
06\H,5.1666218259,0.,0.5196515525\H,3.6423310639,0.,3.2262049273\H,5.8
793519852,0.,2.2381007064\C,-1.3706850098,0.,-0.7255455787\H,-1.260904
2079,0.,-1.820482658\C,-2.6059090183,0.,-0.1951753113\H,-2.78519497,0.
,0.8860707169\H,-3.4979251292,0.,-0.832378437\C,1.147690472,0.,-0.6984
623803\H,1.1162832367,0.,-1.796654607\\Version=ES64L-G16RevA.03\State=
1-AG\HF=-382.3082666\RMSD=5.687e-09\RMSF=1.609e-05\Dipole=0.,0.,0.\Qua
drupole=1.8448826,-4.0427965,2.1979139,0.,-0.0680206,0.\PG=C02H [SGH(C
10H10)]\\@
... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE,
BUT QUEERER THAN WE CAN SUPPOSE ...
-- J. B. S. HALDANE
Job cpu time: 0 days 0 hours 0 minutes 50.1 seconds.
Elapsed time: 0 days 0 hours 0 minutes 50.1 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 16 Scr= 1
Normal termination of Gaussian 16 at Wed Apr 4 10:19:28 2018.
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