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UUIQMZJEGPQKFD-UHFFFAOYSA_Geo.log
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Entering Gaussian System, Link 0=g16
Input=UUIQMZJEGPQKFD-UHFFFAOYSA-N_Geo.com
Output=UUIQMZJEGPQKFD-UHFFFAOYSA-N_Geo.log
Initial command:
/shared/centos7/gaussian/g16/l1.exe "/scratch/underkoffler.c/gaussian_scratch/Gau-9539.inp" -scrdir="/scratch/underkoffler.c/gaussian_scratch/"
Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 9540.
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: EM64L-G16RevA.03 25-Dec-2016
11-Feb-2019
******************************************
---------------------------------------------------
#p m062x/6-311+g(2df,2p) opt=(calcfc,maxcycle=1000)
---------------------------------------------------
1/6=1000,10=4,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=214,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,13=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/6=1000,10=4,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=214,11=2,25=1,30=1,71=1,74=-55/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/6=1000,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Mon Feb 11 16:21:04 2019, MaxMem= 0 cpu: 0.1 elap: 0.9
(Enter /shared/centos7/gaussian/g16/l101.exe)
------------------------------
Gaussian input prepared by ASE
------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O 2.0778 -0.4094 0.699
O 0.9904 1.0401 -0.6605
C -1.4559 0.5574 0.1951
C -0.4375 -0.5227 0.4673
C -2.8374 0.0255 -0.0576
C 3.2734 -0.1646 -0.0323
C 0.9002 0.0684 0.1472
H -1.4111 1.2966 1.0167
H -1.1168 1.0482 -0.7527
H -0.4626 -0.8711 1.5237
H -0.5554 -1.3667 -0.2584
H -2.8431 -1.0825 -0.2124
H -3.305 0.4459 -0.9828
H -3.5535 0.291 0.7613
H 3.2227 -0.8217 -0.9369
H 4.1826 -0.4516 0.5523
H 3.3311 0.9175 -0.3116
ITRead= 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
NAtoms= 17 NQM= 17 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= 16 16 12 12 12 12 12 1 1 1
AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0 0 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000
Atom 11 12 13 14 15 16 17
IAtWgt= 1 1 1 1 1 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1 1 1 1 1
AtZEff= -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
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Feb 11 16:21:04 2019, MaxMem= 104857600 cpu: 0.2 elap: 0.3
(Enter /shared/centos7/gaussian/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,6) 1.4227 calculate D2E/DX2 analytically !
! R2 R(1,7) 1.3855 calculate D2E/DX2 analytically !
! R3 R(2,7) 1.2668 calculate D2E/DX2 analytically !
! R4 R(3,4) 1.5093 calculate D2E/DX2 analytically !
! R5 R(3,5) 1.5018 calculate D2E/DX2 analytically !
! R6 R(3,8) 1.1061 calculate D2E/DX2 analytically !
! R7 R(3,9) 1.1199 calculate D2E/DX2 analytically !
! R8 R(4,7) 1.4971 calculate D2E/DX2 analytically !
! R9 R(4,10) 1.1127 calculate D2E/DX2 analytically !
! R10 R(4,11) 1.1193 calculate D2E/DX2 analytically !
! R11 R(5,12) 1.1188 calculate D2E/DX2 analytically !
! R12 R(5,13) 1.1187 calculate D2E/DX2 analytically !
! R13 R(5,14) 1.1198 calculate D2E/DX2 analytically !
! R14 R(6,15) 1.1192 calculate D2E/DX2 analytically !
! R15 R(6,16) 1.1184 calculate D2E/DX2 analytically !
! R16 R(6,17) 1.1191 calculate D2E/DX2 analytically !
! A1 A(6,1,7) 116.7574 calculate D2E/DX2 analytically !
! A2 A(4,3,5) 113.4287 calculate D2E/DX2 analytically !
! A3 A(4,3,8) 108.4799 calculate D2E/DX2 analytically !
! A4 A(4,3,9) 105.1861 calculate D2E/DX2 analytically !
! A5 A(5,3,8) 113.5123 calculate D2E/DX2 analytically !
! A6 A(5,3,9) 106.9391 calculate D2E/DX2 analytically !
! A7 A(8,3,9) 108.8744 calculate D2E/DX2 analytically !
! A8 A(3,4,7) 106.3679 calculate D2E/DX2 analytically !
! A9 A(3,4,10) 112.3401 calculate D2E/DX2 analytically !
! A10 A(3,4,11) 110.5862 calculate D2E/DX2 analytically !
! A11 A(7,4,10) 110.2912 calculate D2E/DX2 analytically !
! A12 A(7,4,11) 104.6674 calculate D2E/DX2 analytically !
! A13 A(10,4,11) 112.1529 calculate D2E/DX2 analytically !
! A14 A(3,5,12) 112.2556 calculate D2E/DX2 analytically !
! A15 A(3,5,13) 112.9913 calculate D2E/DX2 analytically !
! A16 A(3,5,14) 112.4116 calculate D2E/DX2 analytically !
! A17 A(12,5,13) 104.8105 calculate D2E/DX2 analytically !
! A18 A(12,5,14) 109.4357 calculate D2E/DX2 analytically !
! A19 A(13,5,14) 104.3842 calculate D2E/DX2 analytically !
! A20 A(1,6,15) 106.0429 calculate D2E/DX2 analytically !
! A21 A(1,6,16) 111.7363 calculate D2E/DX2 analytically !
! A22 A(1,6,17) 109.7551 calculate D2E/DX2 analytically !
! A23 A(15,6,16) 107.9778 calculate D2E/DX2 analytically !
! A24 A(15,6,17) 111.6126 calculate D2E/DX2 analytically !
! A25 A(16,6,17) 109.6756 calculate D2E/DX2 analytically !
! A26 A(1,7,2) 117.2553 calculate D2E/DX2 analytically !
! A27 A(1,7,4) 122.5577 calculate D2E/DX2 analytically !
! A28 A(2,7,4) 120.1863 calculate D2E/DX2 analytically !
! D1 D(7,1,6,15) -70.7902 calculate D2E/DX2 analytically !
! D2 D(7,1,6,16) 171.7981 calculate D2E/DX2 analytically !
! D3 D(7,1,6,17) 49.9065 calculate D2E/DX2 analytically !
! D4 D(6,1,7,2) -23.8978 calculate D2E/DX2 analytically !
! D5 D(6,1,7,4) 155.795 calculate D2E/DX2 analytically !
! D6 D(5,3,4,7) 157.5733 calculate D2E/DX2 analytically !
! D7 D(5,3,4,10) -81.665 calculate D2E/DX2 analytically !
! D8 D(5,3,4,11) 44.4806 calculate D2E/DX2 analytically !
! D9 D(8,3,4,7) -75.3235 calculate D2E/DX2 analytically !
! D10 D(8,3,4,10) 45.4382 calculate D2E/DX2 analytically !
! D11 D(8,3,4,11) 171.5838 calculate D2E/DX2 analytically !
! D12 D(9,3,4,7) 41.0447 calculate D2E/DX2 analytically !
! D13 D(9,3,4,10) 161.8064 calculate D2E/DX2 analytically !
! D14 D(9,3,4,11) -72.048 calculate D2E/DX2 analytically !
! D15 D(4,3,5,12) -11.8983 calculate D2E/DX2 analytically !
! D16 D(4,3,5,13) -130.1707 calculate D2E/DX2 analytically !
! D17 D(4,3,5,14) 111.9968 calculate D2E/DX2 analytically !
! D18 D(8,3,5,12) -136.3186 calculate D2E/DX2 analytically !
! D19 D(8,3,5,13) 105.409 calculate D2E/DX2 analytically !
! D20 D(8,3,5,14) -12.4235 calculate D2E/DX2 analytically !
! D21 D(9,3,5,12) 103.5959 calculate D2E/DX2 analytically !
! D22 D(9,3,5,13) -14.6765 calculate D2E/DX2 analytically !
! D23 D(9,3,5,14) -132.509 calculate D2E/DX2 analytically !
! D24 D(3,4,7,1) 156.3047 calculate D2E/DX2 analytically !
! D25 D(3,4,7,2) -24.0113 calculate D2E/DX2 analytically !
! D26 D(10,4,7,1) 34.234 calculate D2E/DX2 analytically !
! D27 D(10,4,7,2) -146.0819 calculate D2E/DX2 analytically !
! D28 D(11,4,7,1) -86.5862 calculate D2E/DX2 analytically !
! D29 D(11,4,7,2) 93.0979 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
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= 102 maximum allowed number of steps= 102.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Feb 11 16:21:04 2019, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /shared/centos7/gaussian/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 2.077800 -0.409400 0.699000
2 8 0 0.990400 1.040100 -0.660500
3 6 0 -1.455900 0.557400 0.195100
4 6 0 -0.437500 -0.522700 0.467300
5 6 0 -2.837400 0.025500 -0.057600
6 6 0 3.273400 -0.164600 -0.032300
7 6 0 0.900200 0.068400 0.147200
8 1 0 -1.411100 1.296600 1.016700
9 1 0 -1.116800 1.048200 -0.752700
10 1 0 -0.462600 -0.871100 1.523700
11 1 0 -0.555400 -1.366700 -0.258400
12 1 0 -2.843100 -1.082500 -0.212400
13 1 0 -3.305000 0.445900 -0.982800
14 1 0 -3.553500 0.291000 0.761300
15 1 0 3.222700 -0.821700 -0.936900
16 1 0 4.182600 -0.451600 0.552300
17 1 0 3.331100 0.917500 -0.311600
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 O 0.000000
2 O 2.265332 0.000000
3 C 3.698061 2.636178 0.000000
4 C 2.528489 2.398578 1.509254 0.000000
5 C 4.992071 4.005615 1.501771 2.517054 0.000000
6 C 1.422739 2.656695 4.789496 3.761464 6.113809
7 C 1.385467 1.266774 2.406787 1.497099 3.743453
8 H 3.896639 2.940407 1.106097 2.135320 2.191837
9 H 3.799671 2.109232 1.119910 2.101803 2.118854
10 H 2.710522 3.245709 2.189163 1.112652 2.990665
11 H 2.960875 2.888575 2.172262 1.119320 2.680684
12 H 5.049651 4.404764 2.186242 2.561695 1.118776
13 H 5.703904 4.348265 2.195234 3.356119 1.118651
14 H 5.675031 4.819719 2.188944 3.233883 1.119771
15 H 2.038861 2.919907 5.007259 3.931697 6.181887
16 H 2.110328 3.726418 5.739195 4.621429 7.062578
17 H 2.086321 2.369734 4.827192 4.108918 6.237834
6 7 8 9 10
6 C 0.000000
7 C 2.391357 0.000000
8 H 5.017972 2.758009 0.000000
9 H 4.611260 2.416220 1.810826 0.000000
10 H 4.108281 2.152821 2.419840 3.048555 0.000000
11 H 4.019437 2.083937 3.074292 2.528091 1.852056
12 H 6.187613 3.932706 3.036680 2.794981 2.953898
13 H 6.674692 4.370711 2.882455 2.281213 4.012016
14 H 6.887956 4.501346 2.380407 2.966994 3.389011
15 H 1.119219 2.713219 5.456725 4.728818 4.431527
16 H 1.118379 3.347933 5.878890 5.660041 4.764187
17 H 1.119052 2.615481 4.939287 4.471629 4.578163
11 12 13 14 15
11 H 0.000000
12 H 2.305744 0.000000
13 H 3.372028 1.772815 0.000000
14 H 3.574404 1.827365 1.768511 0.000000
15 H 3.877038 6.114478 6.649796 7.073816 0.000000
16 H 4.893188 7.095299 7.695856 7.774470 1.810000
17 H 4.508357 6.490808 6.686609 6.995808 1.851369
16 17
16 H 0.000000
17 H 1.829156 0.000000
Stoichiometry C5H10O2
Framework group C1[X(C5H10O2)]
Deg. of freedom 45
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -1.767600 -0.680577 -0.245939
2 8 0 -0.608924 1.245934 0.032908
3 6 0 1.808155 0.258756 -0.331297
4 6 0 0.741931 -0.735917 0.058115
5 6 0 3.166935 -0.079161 0.211699
6 6 0 -2.946382 -0.008008 0.181040
7 6 0 -0.566587 -0.017170 -0.053645
8 1 0 1.789883 0.379955 -1.430581
9 1 0 1.497220 1.223574 0.144775
10 1 0 0.744612 -1.636378 -0.595457
11 1 0 0.828019 -1.000967 1.142187
12 1 0 3.125539 -0.887287 0.984278
13 1 0 3.658705 0.783690 0.726511
14 1 0 3.888258 -0.370329 -0.593782
15 1 0 -2.918079 -0.014399 1.299883
16 1 0 -3.871189 -0.546424 -0.143942
17 1 0 -2.955081 1.034705 -0.225102
---------------------------------------------------------------------
Rotational constants (GHZ): 8.6274418 1.2082387 1.1094511
Leave Link 202 at Mon Feb 11 16:21:04 2019, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /shared/centos7/gaussian/g16/l301.exe)
Standard basis: 6-311+G(2df,2p) (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 363 symmetry adapted cartesian basis functions of A symmetry.
There are 328 symmetry adapted basis functions of A symmetry.
328 basis functions, 474 primitive gaussians, 363 cartesian basis functions
28 alpha electrons 28 beta electrons
nuclear repulsion energy 310.3765136963 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Feb 11 16:21:04 2019, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /shared/centos7/gaussian/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= 328 RedAO= T EigKep= 1.05D-05 NBF= 328
NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328
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= 363 363 363 363 363 MxSgAt= 17 MxSgA2= 17.
Leave Link 302 at Mon Feb 11 16:21:05 2019, MaxMem= 104857600 cpu: 0.8 elap: 0.8
(Enter /shared/centos7/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Feb 11 16:21:05 2019, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /shared/centos7/gaussian/g16/l401.exe)
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -346.832098342249
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Mon Feb 11 16:21:19 2019, MaxMem= 104857600 cpu: 14.5 elap: 14.5
(Enter /shared/centos7/gaussian/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 104857600 LenX= 104588573 LenY= 104456363
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 920000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
E= -346.695451069603
DIIS: error= 2.28D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -346.695451069603 IErMin= 1 ErrMin= 2.28D-02
ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-01 BMatP= 3.27D-01
IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.321 Goal= None Shift= 0.000
GapD= 0.321 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.19D-03 MaxDP=1.05D-01 OVMax= 2.03D-01
Cycle 2 Pass 1 IDiag 1:
RMSU= 1.57D-03 CP: 9.71D-01
E= -346.808037710650 Delta-E= -0.112586641047 Rises=F Damp=T
DIIS: error= 4.76D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -346.808037710650 IErMin= 2 ErrMin= 4.76D-03
ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 3.27D-01
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02
Coeff-Com: 0.226D-01 0.977D+00
Coeff-En: 0.646D-01 0.935D+00
Coeff: 0.246D-01 0.975D+00
Gap= 0.382 Goal= None Shift= 0.000
RMSDP=1.68D-03 MaxDP=2.13D-01 DE=-1.13D-01 OVMax= 1.32D-01
Cycle 3 Pass 1 IDiag 1:
RMSU= 1.49D-03 CP: 8.99D-01 7.67D-01
E= -346.928747172937 Delta-E= -0.120709462287 Rises=F Damp=F
DIIS: error= 6.32D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -346.928747172937 IErMin= 2 ErrMin= 4.76D-03
ErrMax= 6.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 2.85D-02
IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02
Coeff-Com: -0.650D-01 0.492D+00 0.573D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.609D-01 0.461D+00 0.600D+00
Gap= 0.377 Goal= None Shift= 0.000
RMSDP=4.55D-04 MaxDP=1.80D-02 DE=-1.21D-01 OVMax= 5.64D-02
Cycle 4 Pass 1 IDiag 1:
RMSU= 4.24D-04 CP: 9.01D-01 8.62D-01 9.55D-01
E= -346.942889775790 Delta-E= -0.014142602853 Rises=F Damp=F
DIIS: error= 2.15D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -346.942889775790 IErMin= 4 ErrMin= 2.15D-03
ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-03 BMatP= 2.29D-02
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02
Coeff-Com: -0.303D-01 0.879D-01 0.320D+00 0.622D+00
Coeff-En: 0.000D+00 0.000D+00 0.135D+00 0.865D+00
Coeff: -0.296D-01 0.860D-01 0.316D+00 0.627D+00
Gap= 0.361 Goal= None Shift= 0.000
RMSDP=1.75D-04 MaxDP=1.14D-02 DE=-1.41D-02 OVMax= 1.37D-02
Cycle 5 Pass 1 IDiag 1:
RMSU= 8.16D-05 CP: 8.95D-01 8.32D-01 1.01D+00 7.45D-01
E= -346.945676928522 Delta-E= -0.002787152731 Rises=F Damp=F
DIIS: error= 4.45D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -346.945676928522 IErMin= 5 ErrMin= 4.45D-04
ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-05 BMatP= 3.75D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03
Coeff-Com: -0.848D-02 0.154D-01 0.104D+00 0.252D+00 0.637D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.844D-02 0.153D-01 0.104D+00 0.251D+00 0.638D+00
Gap= 0.359 Goal= None Shift= 0.000
RMSDP=3.27D-05 MaxDP=1.69D-03 DE=-2.79D-03 OVMax= 2.99D-03
Cycle 6 Pass 1 IDiag 1:
RMSU= 2.46D-05 CP: 8.95D-01 8.26D-01 1.02D+00 7.76D-01 9.14D-01
E= -346.945746366498 Delta-E= -0.000069437976 Rises=F Damp=F
DIIS: error= 1.37D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -346.945746366498 IErMin= 6 ErrMin= 1.37D-04
ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 9.08D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
Coeff-Com: -0.482D-03-0.231D-02 0.140D-01 0.444D-01 0.280D+00 0.665D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.481D-03-0.231D-02 0.140D-01 0.444D-01 0.279D+00 0.665D+00
Gap= 0.359 Goal= None Shift= 0.000
RMSDP=1.44D-05 MaxDP=8.01D-04 DE=-6.94D-05 OVMax= 6.60D-04
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.01D-05 CP: 8.95D-01 8.21D-01 1.02D+00 7.82D-01 9.38D-01
CP: 1.02D+00
E= -346.945754626943 Delta-E= -0.000008260444 Rises=F Damp=F
DIIS: error= 3.49D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -346.945754626943 IErMin= 7 ErrMin= 3.49D-05
ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-07 BMatP= 1.06D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.122D-02-0.328D-02-0.854D-02-0.205D-01 0.203D-01 0.215D+00
Coeff-Com: 0.796D+00
Coeff: 0.122D-02-0.328D-02-0.854D-02-0.205D-01 0.203D-01 0.215D+00
Coeff: 0.796D+00
Gap= 0.360 Goal= None Shift= 0.000
RMSDP=5.88D-06 MaxDP=3.95D-04 DE=-8.26D-06 OVMax= 4.67D-04
Cycle 8 Pass 1 IDiag 1:
RMSU= 3.47D-06 CP: 8.95D-01 8.20D-01 1.03D+00 7.83D-01 9.72D-01
CP: 1.08D+00 9.82D-01
E= -346.945755691966 Delta-E= -0.000001065023 Rises=F Damp=F
DIIS: error= 1.66D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -346.945755691966 IErMin= 8 ErrMin= 1.66D-05
ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 9.79D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.529D-03-0.954D-03-0.417D-02-0.136D-01-0.294D-01-0.247D-01
Coeff-Com: 0.280D+00 0.792D+00
Coeff: 0.529D-03-0.954D-03-0.417D-02-0.136D-01-0.294D-01-0.247D-01
Coeff: 0.280D+00 0.792D+00
Gap= 0.360 Goal= None Shift= 0.000
RMSDP=2.19D-06 MaxDP=8.96D-05 DE=-1.07D-06 OVMax= 1.73D-04
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.03D-06 CP: 8.95D-01 8.19D-01 1.03D+00 7.83D-01 9.76D-01
CP: 1.10D+00 1.07D+00 1.10D+00
E= -346.945755880406 Delta-E= -0.000000188440 Rises=F Damp=F
DIIS: error= 3.51D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -346.945755880406 IErMin= 9 ErrMin= 3.51D-06
ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 1.62D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.681D-04 0.187D-03 0.856D-03 0.109D-02-0.245D-02-0.183D-01
Coeff-Com: -0.558D-01 0.212D-01 0.105D+01
Coeff: -0.681D-04 0.187D-03 0.856D-03 0.109D-02-0.245D-02-0.183D-01
Coeff: -0.558D-01 0.212D-01 0.105D+01
Gap= 0.360 Goal= None Shift= 0.000
RMSDP=6.52D-07 MaxDP=3.19D-05 DE=-1.88D-07 OVMax= 7.26D-05
Cycle 10 Pass 1 IDiag 1:
RMSU= 3.25D-07 CP: 8.95D-01 8.19D-01 1.03D+00 7.83D-01 9.78D-01
CP: 1.10D+00 1.08D+00 1.22D+00 1.24D+00
E= -346.945755892768 Delta-E= -0.000000012363 Rises=F Damp=F
DIIS: error= 8.77D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -346.945755892768 IErMin=10 ErrMin= 8.77D-07
ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 7.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.450D-04 0.971D-04 0.511D-03 0.112D-02 0.131D-02-0.239D-02
Coeff-Com: -0.319D-01-0.509D-01 0.253D+00 0.829D+00
Coeff: -0.450D-04 0.971D-04 0.511D-03 0.112D-02 0.131D-02-0.239D-02
Coeff: -0.319D-01-0.509D-01 0.253D+00 0.829D+00
Gap= 0.360 Goal= None Shift= 0.000
RMSDP=1.50D-07 MaxDP=7.63D-06 DE=-1.24D-08 OVMax= 1.49D-05
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.12D-07 CP: 8.95D-01 8.19D-01 1.03D+00 7.83D-01 9.78D-01
CP: 1.10D+00 1.08D+00 1.23D+00 1.29D+00 1.05D+00
E= -346.945755893570 Delta-E= -0.000000000801 Rises=F Damp=F
DIIS: error= 3.03D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -346.945755893570 IErMin=11 ErrMin= 3.03D-07
ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 6.13D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.628D-05 0.106D-04 0.938D-04 0.253D-03 0.651D-03 0.796D-03
Coeff-Com: -0.505D-02-0.184D-01-0.191D-01 0.245D+00 0.796D+00
Coeff: -0.628D-05 0.106D-04 0.938D-04 0.253D-03 0.651D-03 0.796D-03
Coeff: -0.505D-02-0.184D-01-0.191D-01 0.245D+00 0.796D+00
Gap= 0.360 Goal= None Shift= 0.000
RMSDP=5.58D-08 MaxDP=5.64D-06 DE=-8.01D-10 OVMax= 4.23D-06
Cycle 12 Pass 1 IDiag 1:
RMSU= 2.76D-08 CP: 8.95D-01 8.19D-01 1.03D+00 7.83D-01 9.78D-01
CP: 1.10D+00 1.07D+00 1.23D+00 1.30D+00 1.13D+00
CP: 1.12D+00
E= -346.945755893658 Delta-E= -0.000000000088 Rises=F Damp=F
DIIS: error= 8.42D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -346.945755893658 IErMin=12 ErrMin= 8.42D-08
ErrMax= 8.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-12 BMatP= 6.77D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.277D-05-0.624D-05-0.178D-04-0.370D-04 0.485D-04 0.302D-03
Coeff-Com: 0.155D-02-0.320D-04-0.279D-01-0.111D-01 0.203D+00 0.834D+00
Coeff: 0.277D-05-0.624D-05-0.178D-04-0.370D-04 0.485D-04 0.302D-03
Coeff: 0.155D-02-0.320D-04-0.279D-01-0.111D-01 0.203D+00 0.834D+00
Gap= 0.360 Goal= None Shift= 0.000
RMSDP=1.60D-08 MaxDP=1.64D-06 DE=-8.82D-11 OVMax= 9.17D-07
Cycle 13 Pass 1 IDiag 1:
RMSU= 7.97D-09 CP: 8.95D-01 8.19D-01 1.03D+00 7.83D-01 9.78D-01
CP: 1.10D+00 1.07D+00 1.23D+00 1.30D+00 1.15D+00
CP: 1.17D+00 1.07D+00
E= -346.945755893668 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 1.47D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -346.945755893668 IErMin=13 ErrMin= 1.47D-08
ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 4.93D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.686D-06-0.145D-05-0.718D-05-0.186D-04-0.215D-04-0.396D-05
Coeff-Com: 0.542D-03 0.109D-02-0.342D-02-0.157D-01-0.165D-01 0.119D+00
Coeff-Com: 0.915D+00
Coeff: 0.686D-06-0.145D-05-0.718D-05-0.186D-04-0.215D-04-0.396D-05
Coeff: 0.542D-03 0.109D-02-0.342D-02-0.157D-01-0.165D-01 0.119D+00
Coeff: 0.915D+00
Gap= 0.360 Goal= None Shift= 0.000
RMSDP=3.66D-09 MaxDP=1.85D-07 DE=-1.05D-11 OVMax= 4.70D-07
SCF Done: E(RM062X) = -346.945755894 A.U. after 13 cycles
NFock= 13 Conv=0.37D-08 -V/T= 2.0052
KE= 3.451404148971D+02 PE=-1.431068224283D+03 EE= 4.286055397958D+02
Leave Link 502 at Mon Feb 11 16:35:25 2019, MaxMem= 104857600 cpu: 845.9 elap: 846.0
(Enter /shared/centos7/gaussian/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 328
NBasis= 328 NAE= 28 NBE= 28 NFC= 0 NFV= 0
NROrb= 328 NOA= 28 NOB= 28 NVA= 300 NVB= 300
**** Warning!!: The largest alpha MO coefficient is 0.71049251D+02
Leave Link 801 at Mon Feb 11 16:35:25 2019, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /shared/centos7/gaussian/g16/l1101.exe)
Using compressed storage, NAtomX= 17.
Will process 18 centers per pass.
Leave Link 1101 at Mon Feb 11 16:35:26 2019, MaxMem= 104857600 cpu: 0.5 elap: 0.5
(Enter /shared/centos7/gaussian/g16/l1102.exe)
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Mon Feb 11 16:35:26 2019, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /shared/centos7/gaussian/g16/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 17.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV= 104856240.
G2DrvN: will do 18 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
Leave Link 1110 at Mon Feb 11 17:06:16 2019, MaxMem= 104857600 cpu: 1850.4 elap: 1850.3
(Enter /shared/centos7/gaussian/g16/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=11111111111111111
Direct CPHF calculation.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
5242 words used for storage of precomputed grid.
Two-electron integrals replicated using symmetry.
MDV= 104857600 using IRadAn= 1.
Solving linear equations simultaneously, MaxMat= 384.
FoF2E skips out because all densities are zero.
CalDSu exits because no D1Ps are significant.
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 910000000 NMat= 51 IRICut= 127 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 51 NMatS0= 51 NMatT0= 0 NMatD0= 51 NMtDS0= 0 NMtDT0= 0
Integrals replicated using symmetry in FoFCou.
Raff kept on since 88.36% of shell-pairs survive, threshold= 0.20 IRatSp=88.
There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.
48 vectors produced by pass 0 Test12= 1.56D-14 1.85D-09 XBig12= 7.85D-02 5.61D-02.
AX will form 48 AO Fock derivatives at one time.
48 vectors produced by pass 1 Test12= 1.56D-14 1.85D-09 XBig12= 6.32D-03 2.47D-02.
48 vectors produced by pass 2 Test12= 1.56D-14 1.85D-09 XBig12= 1.77D-04 2.45D-03.
48 vectors produced by pass 3 Test12= 1.56D-14 1.85D-09 XBig12= 2.20D-06 1.89D-04.
48 vectors produced by pass 4 Test12= 1.56D-14 1.85D-09 XBig12= 1.83D-08 1.48D-05.
48 vectors produced by pass 5 Test12= 1.56D-14 1.85D-09 XBig12= 8.85D-11 8.83D-07.
28 vectors produced by pass 6 Test12= 1.56D-14 1.85D-09 XBig12= 3.56D-13 6.43D-08.
4 vectors produced by pass 7 Test12= 1.56D-14 1.85D-09 XBig12= 1.42D-15 4.61D-09.
InvSVY: IOpt=1 It= 1 EMax= 2.78D-16
Solved reduced A of dimension 320 with 54 vectors.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Leave Link 1002 at Mon Feb 11 17:50:48 2019, MaxMem= 104857600 cpu: 2671.5 elap: 2671.8
(Enter /shared/centos7/gaussian/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.66925 -19.61035 -10.68352 -10.59695 -10.56470
Alpha occ. eigenvalues -- -10.53460 -10.53137 -1.21564 -1.11550 -0.91140
Alpha occ. eigenvalues -- -0.83134 -0.78497 -0.68477 -0.63633 -0.58711
Alpha occ. eigenvalues -- -0.57075 -0.55423 -0.53835 -0.50139 -0.48556
Alpha occ. eigenvalues -- -0.47040 -0.43392 -0.42478 -0.41338 -0.40549
Alpha occ. eigenvalues -- -0.38572 -0.36625 -0.34624
Alpha virt. eigenvalues -- 0.01343 0.01828 0.02751 0.03355 0.03585
Alpha virt. eigenvalues -- 0.04557 0.05527 0.05701 0.06906 0.07492
Alpha virt. eigenvalues -- 0.07637 0.08601 0.08877 0.11143 0.11935
Alpha virt. eigenvalues -- 0.12827 0.13332 0.13724 0.16764 0.17213
Alpha virt. eigenvalues -- 0.18622 0.19136 0.19898 0.20371 0.20941
Alpha virt. eigenvalues -- 0.21373 0.22141 0.24261 0.24665 0.25168
Alpha virt. eigenvalues -- 0.26764 0.26978 0.27719 0.28584 0.29235
Alpha virt. eigenvalues -- 0.30420 0.30782 0.30940 0.32331 0.33686
Alpha virt. eigenvalues -- 0.36708 0.37449 0.38423 0.39327 0.41893
Alpha virt. eigenvalues -- 0.43776 0.44975 0.46525 0.47001 0.47752
Alpha virt. eigenvalues -- 0.49526 0.51019 0.52113 0.53532 0.55347
Alpha virt. eigenvalues -- 0.55784 0.56563 0.57631 0.58525 0.59417
Alpha virt. eigenvalues -- 0.60481 0.61449 0.62488 0.63051 0.63605
Alpha virt. eigenvalues -- 0.65977 0.66149 0.67768 0.68735 0.69743
Alpha virt. eigenvalues -- 0.70469 0.73037 0.75725 0.78350 0.81139
Alpha virt. eigenvalues -- 0.82424 0.83598 0.85132 0.88156 0.88830
Alpha virt. eigenvalues -- 0.90980 0.91252 0.92461 0.94539 0.97053
Alpha virt. eigenvalues -- 0.98155 1.02141 1.04433 1.06349 1.06524
Alpha virt. eigenvalues -- 1.08524 1.09406 1.12020 1.12784 1.13489
Alpha virt. eigenvalues -- 1.15364 1.15703 1.16597 1.17659 1.19343
Alpha virt. eigenvalues -- 1.20677 1.21440 1.22235 1.23169 1.24367
Alpha virt. eigenvalues -- 1.26039 1.27578 1.28342 1.29538 1.31198
Alpha virt. eigenvalues -- 1.31878 1.34456 1.36736 1.37677 1.38532
Alpha virt. eigenvalues -- 1.39671 1.41344 1.41809 1.43803 1.44538
Alpha virt. eigenvalues -- 1.45670 1.46575 1.48849 1.50005 1.51881
Alpha virt. eigenvalues -- 1.52317 1.54119 1.54536 1.55064 1.58274
Alpha virt. eigenvalues -- 1.59551 1.61901 1.64756 1.66472 1.69657
Alpha virt. eigenvalues -- 1.70129 1.74812 1.79233 1.80846 1.88423
Alpha virt. eigenvalues -- 1.94938 2.07423 2.08473 2.17175 2.24527
Alpha virt. eigenvalues -- 2.32312 2.40593 2.43041 2.44505 2.47181
Alpha virt. eigenvalues -- 2.52331 2.54667 2.58828 2.63578 2.64240
Alpha virt. eigenvalues -- 2.67610 2.70927 2.74697 2.77098 2.78333
Alpha virt. eigenvalues -- 2.83150 2.84695 2.86879 2.87541 2.89718
Alpha virt. eigenvalues -- 2.95682 2.97768 2.99390 3.00142 3.01704
Alpha virt. eigenvalues -- 3.05928 3.07494 3.09835 3.10509 3.12796
Alpha virt. eigenvalues -- 3.13638 3.14017 3.15642 3.17183 3.18861
Alpha virt. eigenvalues -- 3.19908 3.23360 3.23902 3.25960 3.27929
Alpha virt. eigenvalues -- 3.30674 3.31491 3.31562 3.34327 3.36135
Alpha virt. eigenvalues -- 3.37138 3.39322 3.40955 3.44356 3.45667
Alpha virt. eigenvalues -- 3.47419 3.49587 3.51826 3.53671 3.55439
Alpha virt. eigenvalues -- 3.57448 3.59234 3.61349 3.65461 3.67447
Alpha virt. eigenvalues -- 3.68757 3.71265 3.76168 3.77090 3.80008
Alpha virt. eigenvalues -- 3.80318 3.82228 3.83495 3.84354 3.86828
Alpha virt. eigenvalues -- 3.89857 3.91311 3.94850 3.95307 3.97613
Alpha virt. eigenvalues -- 3.98646 4.02791 4.05300 4.06817 4.09914
Alpha virt. eigenvalues -- 4.10841 4.13037 4.13750 4.15300 4.18911
Alpha virt. eigenvalues -- 4.19640 4.24252 4.25104 4.26189 4.27508
Alpha virt. eigenvalues -- 4.28684 4.29175 4.31745 4.34340 4.36624
Alpha virt. eigenvalues -- 4.38668 4.40846 4.44226 4.47444 4.50235
Alpha virt. eigenvalues -- 4.52019 4.56040 4.61836 4.65854 4.71606
Alpha virt. eigenvalues -- 4.79186 4.85311 4.87937 4.93929 5.11876
Alpha virt. eigenvalues -- 5.13755 5.16399 5.19414 5.22401 5.23667
Alpha virt. eigenvalues -- 5.25100 5.35351 5.36999 5.41726 5.43221
Alpha virt. eigenvalues -- 5.44362 5.46828 5.47749 5.49426 5.50421
Alpha virt. eigenvalues -- 5.52116 5.55991 5.60348 5.62747 5.67608
Alpha virt. eigenvalues -- 5.78473 5.85590 6.01500 6.11805 6.36052
Alpha virt. eigenvalues -- 6.60971 6.74319 6.87038 6.96412 7.00464
Alpha virt. eigenvalues -- 7.11177 7.18464 7.22045 7.29475 7.51337
Alpha virt. eigenvalues -- 7.62356 7.75809 7.78600 24.19529 24.29747
Alpha virt. eigenvalues -- 24.34577 24.46608 24.66949 50.14424 50.22169
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 O 8.117859 -0.081762 -0.002862 -0.211139 -0.001307 0.158151
2 O -0.081762 8.203568 -0.038203 -0.080161 0.001161 -0.031305
3 C -0.002862 -0.038203 5.541067 0.001701 -0.103381 -0.019909
4 C -0.211139 -0.080161 0.001701 6.075885 0.074789 -0.090939
5 C -0.001307 0.001161 -0.103381 0.074789 5.509017 -0.007901
6 C 0.158151 -0.031305 -0.019909 -0.090939 -0.007901 4.990119
7 C 0.315074 0.461333 0.091963 -0.289209 -0.112014 -0.072398
8 H 0.000313 -0.003764 0.431196 -0.057548 -0.042035 0.001276
9 H -0.000520 -0.010976 0.489278 -0.023644 -0.079828 -0.001225
10 H 0.002837 0.004694 -0.038549 0.457030 -0.002890 0.000359
11 H 0.003587 -0.005109 -0.039161 0.389127 -0.003848 0.001946
12 H -0.000133 -0.000289 -0.044512 -0.003278 0.391071 0.000274
13 H 0.000048 0.000328 -0.031785 -0.006007 0.414092 0.000016
14 H 0.000011 -0.000196 -0.034100 0.002706 0.423080 -0.000067
15 H -0.052448 -0.001152 -0.000554 0.010873 -0.000316 0.429724
16 H -0.046083 0.003038 0.001169 0.004420 0.000180 0.400328
17 H -0.030359 -0.009766 -0.002294 -0.014995 -0.000227 0.441794
7 8 9 10 11 12
1 O 0.315074 0.000313 -0.000520 0.002837 0.003587 -0.000133
2 O 0.461333 -0.003764 -0.010976 0.004694 -0.005109 -0.000289
3 C 0.091963 0.431196 0.489278 -0.038549 -0.039161 -0.044512
4 C -0.289209 -0.057548 -0.023644 0.457030 0.389127 -0.003278
5 C -0.112014 -0.042035 -0.079828 -0.002890 -0.003848 0.391071
6 C -0.072398 0.001276 -0.001225 0.000359 0.001946 0.000274
7 C 5.454179 0.028691 -0.036841 -0.057065 -0.017157 0.012623
8 H 0.028691 0.516711 -0.022365 -0.008169 0.004722 0.005108
9 H -0.036841 -0.022365 0.499379 0.004855 -0.004138 0.004613
10 H -0.057065 -0.008169 0.004855 0.489492 -0.023109 -0.000160
11 H -0.017157 0.004722 -0.004138 -0.023109 0.526737 -0.000448
12 H 0.012623 0.005108 0.004613 -0.000160 -0.000448 0.574501
13 H 0.007366 0.002344 -0.014672 -0.000218 0.000938 -0.033923
14 H -0.009772 -0.012531 0.005854 0.000688 -0.000076 -0.025019
15 H -0.012016 0.000004 -0.000043 -0.000035 0.000093 0.000001
16 H 0.023683 0.000000 0.000011 -0.000026 0.000013 -0.000000
17 H -0.002378 -0.000012 0.000004 0.000051 -0.000052 -0.000001
13 14 15 16 17
1 O 0.000048 0.000011 -0.052448 -0.046083 -0.030359
2 O 0.000328 -0.000196 -0.001152 0.003038 -0.009766
3 C -0.031785 -0.034100 -0.000554 0.001169 -0.002294
4 C -0.006007 0.002706 0.010873 0.004420 -0.014995
5 C 0.414092 0.423080 -0.000316 0.000180 -0.000227
6 C 0.000016 -0.000067 0.429724 0.400328 0.441794
7 C 0.007366 -0.009772 -0.012016 0.023683 -0.002378
8 H 0.002344 -0.012531 0.000004 0.000000 -0.000012
9 H -0.014672 0.005854 -0.000043 0.000011 0.000004
10 H -0.000218 0.000688 -0.000035 -0.000026 0.000051
11 H 0.000938 -0.000076 0.000093 0.000013 -0.000052
12 H -0.033923 -0.025019 0.000001 -0.000000 -0.000001
13 H 0.562871 -0.031513 0.000000 -0.000000 0.000000
14 H -0.031513 0.555045 0.000000 0.000000 -0.000000
15 H 0.000000 0.000000 0.558567 -0.029249 -0.032165
16 H -0.000000 0.000000 -0.029249 0.538300 -0.026884
17 H 0.000000 -0.000000 -0.032165 -0.026884 0.525819
Mulliken charges:
1
1 O -0.171267
2 O -0.411439
3 C -0.201063
4 C -0.239611
5 C -0.459643
6 C -0.200243
7 C 0.213938
8 H 0.156061
9 H 0.190259
10 H 0.170217
11 H 0.165935
12 H 0.119572
13 H 0.130116
14 H 0.125890
15 H 0.128716
16 H 0.131100
17 H 0.151465
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O -0.171267
2 O -0.411439
3 C 0.145256
4 C 0.096542
5 C -0.084066
6 C 0.211037
7 C 0.213938
APT charges:
1
1 O -0.019391
2 O -0.366591
3 C -0.362031
4 C -0.712410
5 C -1.639221
6 C -1.315324
7 C 0.267307
8 H 0.358469
9 H 0.289108
10 H 0.403329
11 H 0.355252
12 H 0.296995
13 H 0.514053
14 H 0.565886
15 H 0.312634
16 H 0.733298
17 H 0.318636
Sum of APT charges = -0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 O -0.019391
2 O -0.366591
3 C 0.285547
4 C 0.046171
5 C -0.262287
6 C 0.049244
7 C 0.267307
Electronic spatial extent (au): <R**2>= 1093.4654
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0146 Y= -1.6209 Z= 0.4623 Tot= 1.6857
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.1160 YY= -48.3221 ZZ= -42.7786
XY= -0.1079 XZ= -1.1866 YZ= -0.5116
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.9562 YY= -5.2499 ZZ= 0.2936
XY= -0.1079 XZ= -1.1866 YZ= -0.5116
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -38.1706 YYY= -1.3973 ZZZ= -0.1393 XYY= 0.6215
XXY= 3.6553 XXZ= 0.6590 XZZ= -2.3501 YZZ= -0.6003
YYZ= -0.3825 XYZ= 1.6166
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1142.1924 YYYY= -176.4264 ZZZZ= -81.9585 XXXY= 13.6959
XXXZ= -5.3610 YYYX= 2.8228 YYYZ= 2.3303 ZZZX= -3.8472
ZZZY= -1.1193 XXYY= -235.7805 XXZZ= -214.4987 YYZZ= -42.0263
XXYZ= 1.0039 YYXZ= 3.0535 ZZXY= -0.5009
N-N= 3.103765136963D+02 E-N=-1.431068223106D+03 KE= 3.451404148971D+02
Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000
Approx polarizability: 82.218 1.822 85.042 0.581 0.708 72.568
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Feb 11 17:50:49 2019, MaxMem= 104857600 cpu: 0.4 elap: 0.4
(Enter /shared/centos7/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral second derivatives.
Leave Link 701 at Mon Feb 11 17:50:49 2019, MaxMem= 104857600 cpu: 0.7 elap: 0.7
(Enter /shared/centos7/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon Feb 11 17:50:49 2019, MaxMem= 104857600 cpu: 0.1 elap: 0.0
(Enter /shared/centos7/gaussian/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral second derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 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= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Leave Link 703 at Mon Feb 11 18:29:13 2019, MaxMem= 104857600 cpu: 2303.3 elap: 2303.1
(Enter /shared/centos7/gaussian/g16/l716.exe)
Dipole =-5.74322381D-03-6.37729505D-01 1.81891772D-01
Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.039474255 -0.010877942 0.003773414
2 8 -0.001410834 -0.067821050 0.049500392
3 6 0.005194732 0.016982341 -0.021696600
4 6 0.014747976 -0.012348118 0.012071736
5 6 -0.040786427 -0.008590629 -0.001553075
6 6 0.008814526 0.007746081 -0.017382327
7 6 0.058218644 0.077942897 -0.054782939
8 1 -0.002329839 -0.004774543 -0.010627960
9 1 -0.006000607 -0.003405521 0.022515103
10 1 0.000554754 -0.003016694 -0.016140132
11 1 0.000312268 0.007930597 0.015511427
12 1 -0.001470374 0.016420964 0.006206157
13 1 0.009940200 -0.004111192 0.013934895
14 1 0.011248529 -0.010299422 -0.011260591
15 1 0.005000413 0.015540011 0.010226080
16 1 -0.022962984 0.003372174 -0.002295380
17 1 0.000403278 -0.020689955 0.001999801
-------------------------------------------------------------------
Cartesian Forces: Max 0.077942897 RMS 0.023550507
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Leave Link 716 at Mon Feb 11 18:29:13 2019, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /shared/centos7/gaussian/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Red2BG is reusing G-inverse.
Internal Forces: Max 0.083685501 RMS 0.016025241
Search for a local minimum.
Step number 1 out of a maximum of 102
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .16025D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- -0.00252 -0.00218 0.00030 0.00126 0.01029
Eigenvalues --- 0.03345 0.03871 0.04305 0.04353 0.04368
Eigenvalues --- 0.04679 0.05041 0.06434 0.07731 0.08245
Eigenvalues --- 0.08377 0.10046 0.12063 0.12625 0.12995
Eigenvalues --- 0.15537 0.15646 0.17835 0.18157 0.18962
Eigenvalues --- 0.21981 0.23714 0.24939 0.25629 0.28287
Eigenvalues --- 0.28564 0.28834 0.28967 0.29145 0.29412
Eigenvalues --- 0.29794 0.29845 0.30618 0.30956 0.32370
Eigenvalues --- 0.36007 0.37487 0.45508 0.61214 0.62345
Eigenvalue 1 is -2.52D-03 should be greater than 0.000000 Eigenvector:
D15 D17 D21 D18 D16
1 0.33955 0.33592 0.33512 0.33503 0.33184
D23 D20 D22 D19 D29
1 0.33148 0.33140 0.32740 0.32732 -0.02337
Eigenvalue 2 is -2.18D-03 should be greater than 0.000000 Eigenvector:
D29 D25 D27 D28 D24
1 -0.42188 -0.40943 -0.40078 -0.37554 -0.36309
D26 D1 D2 D3 D9
1 -0.35444 0.10308 0.09685 0.09657 -0.09381
RFO step: Lambda=-4.82374671D-02 EMin=-2.51531629D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.796
Iteration 1 RMS(Cart)= 0.15490800 RMS(Int)= 0.01171022