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nButanol_GeoOpt.Log
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Entering Gaussian System, Link 0=g16
Input=test.com
Output=test.log
Initial command:
/shared/centos7/gaussian/g16/l1.exe "/home/underkoffler.c/Code/Rotors_Scratch/Gau-45513.inp" -scrdir="/home/underkoffler.c/Code/Rotors_Scratch/"
Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 45514.
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
24-Jan-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 Thu Jan 24 15:28:43 2019, MaxMem= 0 cpu: 0.0 elap: 0.1
(Enter /shared/centos7/gaussian/g16/l101.exe)
------------------------------
Gaussian input prepared by ASE
------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0.5125 0.4374 0.5795
C -0.7154 -0.2787 1.0436
C 1.0847 -0.0947 -0.6947
C -1.7882 -0.1546 -0.0252
O 2.2252 0.6973 -0.9704
H -0.5447 -1.3705 1.178
H -1.0526 0.2076 1.9823
H 0.211 1.5057 0.3906
H 1.3035 0.4695 1.34
H 0.3855 -0.1132 -1.537
H 1.4597 -1.1403 -0.5112
H -2.7299 -0.6179 0.3801
H -1.9273 0.9357 -0.198
H -1.4696 -0.7047 -0.9256
H 3.0457 0.2212 -0.6866
ITRead= 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
NAtoms= 15 NQM= 15 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 16 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 1 1 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 11 12 13 14 15
IAtWgt= 1 1 1 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Jan 24 15:28:44 2019, MaxMem= 104857600 cpu: 0.2 elap: 0.2
(Enter /shared/centos7/gaussian/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4953 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.4947 calculate D2E/DX2 analytically !
! R3 R(1,8) 1.126 calculate D2E/DX2 analytically !
! R4 R(1,9) 1.0978 calculate D2E/DX2 analytically !
! R5 R(2,4) 1.5194 calculate D2E/DX2 analytically !
! R6 R(2,6) 1.1132 calculate D2E/DX2 analytically !
! R7 R(2,7) 1.1097 calculate D2E/DX2 analytically !
! R8 R(3,5) 1.4156 calculate D2E/DX2 analytically !
! R9 R(3,10) 1.0948 calculate D2E/DX2 analytically !
! R10 R(3,11) 1.1259 calculate D2E/DX2 analytically !
! R11 R(4,12) 1.125 calculate D2E/DX2 analytically !
! R12 R(4,13) 1.1126 calculate D2E/DX2 analytically !
! R13 R(4,14) 1.1022 calculate D2E/DX2 analytically !
! R14 R(5,15) 0.9902 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 114.1083 calculate D2E/DX2 analytically !
! A2 A(2,1,8) 106.6517 calculate D2E/DX2 analytically !
! A3 A(2,1,9) 112.9974 calculate D2E/DX2 analytically !
! A4 A(3,1,8) 107.2921 calculate D2E/DX2 analytically !
! A5 A(3,1,9) 108.9742 calculate D2E/DX2 analytically !
! A6 A(8,1,9) 106.345 calculate D2E/DX2 analytically !
! A7 A(1,2,4) 108.8056 calculate D2E/DX2 analytically !
! A8 A(1,2,6) 112.4107 calculate D2E/DX2 analytically !
! A9 A(1,2,7) 107.5907 calculate D2E/DX2 analytically !
! A10 A(4,2,6) 105.8607 calculate D2E/DX2 analytically !
! A11 A(4,2,7) 110.1637 calculate D2E/DX2 analytically !
! A12 A(6,2,7) 111.9798 calculate D2E/DX2 analytically !
! A13 A(1,3,5) 105.9784 calculate D2E/DX2 analytically !
! A14 A(1,3,10) 114.6689 calculate D2E/DX2 analytically !
! A15 A(1,3,11) 108.6132 calculate D2E/DX2 analytically !
! A16 A(5,3,10) 111.9707 calculate D2E/DX2 analytically !
! A17 A(5,3,11) 106.4382 calculate D2E/DX2 analytically !
! A18 A(10,3,11) 108.8087 calculate D2E/DX2 analytically !
! A19 A(2,4,12) 107.6951 calculate D2E/DX2 analytically !
! A20 A(2,4,13) 106.1142 calculate D2E/DX2 analytically !
! A21 A(2,4,14) 109.2556 calculate D2E/DX2 analytically !
! A22 A(12,4,13) 110.7839 calculate D2E/DX2 analytically !
! A23 A(12,4,14) 109.3124 calculate D2E/DX2 analytically !
! A24 A(13,4,14) 113.4744 calculate D2E/DX2 analytically !
! A25 A(3,5,15) 110.0457 calculate D2E/DX2 analytically !
! D1 D(3,1,2,4) -60.0051 calculate D2E/DX2 analytically !
! D2 D(3,1,2,6) 56.914 calculate D2E/DX2 analytically !
! D3 D(3,1,2,7) -179.3436 calculate D2E/DX2 analytically !
! D4 D(8,1,2,4) 58.2725 calculate D2E/DX2 analytically !
! D5 D(8,1,2,6) 175.1916 calculate D2E/DX2 analytically !
! D6 D(8,1,2,7) -61.066 calculate D2E/DX2 analytically !
! D7 D(9,1,2,4) 174.7625 calculate D2E/DX2 analytically !
! D8 D(9,1,2,6) -68.3184 calculate D2E/DX2 analytically !
! D9 D(9,1,2,7) 55.424 calculate D2E/DX2 analytically !
! D10 D(2,1,3,5) -179.9925 calculate D2E/DX2 analytically !
! D11 D(2,1,3,10) 55.968 calculate D2E/DX2 analytically !
! D12 D(2,1,3,11) -65.9737 calculate D2E/DX2 analytically !
! D13 D(8,1,3,5) 62.096 calculate D2E/DX2 analytically !
! D14 D(8,1,3,10) -61.9435 calculate D2E/DX2 analytically !
! D15 D(8,1,3,11) 176.1147 calculate D2E/DX2 analytically !
! D16 D(9,1,3,5) -52.6574 calculate D2E/DX2 analytically !
! D17 D(9,1,3,10) -176.6969 calculate D2E/DX2 analytically !
! D18 D(9,1,3,11) 61.3613 calculate D2E/DX2 analytically !
! D19 D(1,2,4,12) -174.9992 calculate D2E/DX2 analytically !
! D20 D(1,2,4,13) -56.3221 calculate D2E/DX2 analytically !
! D21 D(1,2,4,14) 66.3699 calculate D2E/DX2 analytically !
! D22 D(6,2,4,12) 63.9743 calculate D2E/DX2 analytically !
! D23 D(6,2,4,13) -177.3486 calculate D2E/DX2 analytically !
! D24 D(6,2,4,14) -54.6566 calculate D2E/DX2 analytically !
! D25 D(7,2,4,12) -57.2793 calculate D2E/DX2 analytically !
! D26 D(7,2,4,13) 61.3979 calculate D2E/DX2 analytically !
! D27 D(7,2,4,14) -175.9102 calculate D2E/DX2 analytically !
! D28 D(1,3,5,15) 99.5413 calculate D2E/DX2 analytically !
! D29 D(10,3,5,15) -134.7501 calculate D2E/DX2 analytically !
! D30 D(11,3,5,15) -15.9666 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= 100 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Thu Jan 24 15:28:44 2019, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /shared/centos7/gaussian/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.512500 0.437400 0.579500
2 6 0 -0.715400 -0.278700 1.043600
3 6 0 1.084700 -0.094700 -0.694700
4 6 0 -1.788200 -0.154600 -0.025200
5 8 0 2.225200 0.697300 -0.970400
6 1 0 -0.544700 -1.370500 1.178000
7 1 0 -1.052600 0.207600 1.982300
8 1 0 0.211000 1.505700 0.390600
9 1 0 1.303500 0.469500 1.340000
10 1 0 0.385500 -0.113200 -1.537000
11 1 0 1.459700 -1.140300 -0.511200
12 1 0 -2.729900 -0.617900 0.380100
13 1 0 -1.927300 0.935700 -0.198000
14 1 0 -1.469600 -0.704700 -0.925600
15 1 0 3.045700 0.221200 -0.686600
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.495301 0.000000
3 C 1.494700 2.509164 0.000000
4 C 2.451397 1.519419 2.950487 0.000000
5 O 2.324452 3.695389 1.415632 4.210287 0.000000
6 H 2.178159 1.113207 2.790988 2.114804 4.069861
7 H 2.114283 1.109662 3.438861 2.168491 4.438718
8 H 1.125989 2.113932 2.121911 2.631784 2.561803
9 H 1.097758 2.173388 2.122781 3.436842 2.497873
10 H 2.190630 2.810492 1.094848 2.648061 2.088646
11 H 2.139147 2.809060 1.125867 3.428798 2.042946
12 H 3.415637 2.147906 3.997513 1.125039 5.301567
13 H 2.608723 2.117791 3.221891 1.112638 4.230448
14 H 2.738328 2.151289 2.636259 1.102196 3.952108
15 H 2.840221 4.170056 1.986298 4.893390 0.990169
6 7 8 9 10
6 H 0.000000
7 H 1.842623 0.000000
8 H 3.076298 2.411484 0.000000
9 H 2.612984 2.456084 1.780064 0.000000
10 H 3.133257 3.815300 2.523277 3.075613 0.000000
11 H 2.631351 3.787615 3.061668 2.458210 1.805853
12 H 2.445026 2.462078 3.627489 4.286276 3.692656
13 H 3.020516 2.459459 2.289908 3.608442 2.870916
14 H 2.392460 3.076047 3.072892 3.768524 2.040852
15 H 4.347553 4.890734 3.293300 2.684031 2.812769
11 12 13 14 15
11 H 0.000000
12 H 4.315097 0.000000
13 H 3.984927 1.841749 0.000000
14 H 2.990363 1.816795 1.851973 0.000000
15 H 2.097580 5.932916 5.047769 4.615446 0.000000
Stoichiometry C4H10O
Framework group C1[X(C4H10O)]
Deg. of freedom 39
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.085811 0.689887 -0.226234
2 6 0 -1.329977 0.638905 0.252172
3 6 0 0.952757 -0.400852 0.314896
4 6 0 -1.943254 -0.684667 -0.172896
5 8 0 2.237296 -0.189865 -0.241395
6 1 0 -1.403965 0.665830 1.362591
7 1 0 -1.874395 1.482198 -0.220917
8 1 0 0.052941 0.567347 -1.345052
9 1 0 0.568413 1.657238 -0.035451
10 1 0 0.584989 -1.414208 0.123720
11 1 0 1.059402 -0.257075 1.426441
12 1 0 -3.030930 -0.665381 0.113987
13 1 0 -1.827354 -0.737910 -1.278199
14 1 0 -1.439854 -1.506795 0.361454
15 1 0 2.820364 0.268038 0.414951
---------------------------------------------------------------------
Rotational constants (GHZ): 12.1840715 2.5391527 2.3251545
Leave Link 202 at Thu Jan 24 15:28:45 2019, MaxMem= 104857600 cpu: 0.0 elap: 0.1
(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 285 symmetry adapted cartesian basis functions of A symmetry.
There are 260 symmetry adapted basis functions of A symmetry.
260 basis functions, 370 primitive gaussians, 285 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 190.6691563245 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= 15 NActive= 15 NUniq= 15 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 Thu Jan 24 15:28:45 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= 260 RedAO= T EigKep= 3.96D-05 NBF= 260
NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260
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= 285 285 285 285 285 MxSgAt= 15 MxSgA2= 15.
Leave Link 302 at Thu Jan 24 15:28:45 2019, MaxMem= 104857600 cpu: 0.5 elap: 0.6
(Enter /shared/centos7/gaussian/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Jan 24 15:28:45 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= -233.580189287987
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Thu Jan 24 15:28:54 2019, MaxMem= 104857600 cpu: 8.4 elap: 8.6
(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= 104690743 LenY= 104609077
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= 980000000 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= -233.392693683325
DIIS: error= 2.30D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -233.392693683325 IErMin= 1 ErrMin= 2.30D-02
ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-01 BMatP= 2.64D-01
IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.290 Goal= None Shift= 0.000
GapD= 0.290 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.89D-03 MaxDP=2.50D-01 OVMax= 1.62D-01
Cycle 2 Pass 1 IDiag 1:
RMSU= 1.95D-03 CP: 1.00D+00
E= -233.502306588680 Delta-E= -0.109612905355 Rises=F Damp=T
DIIS: error= 6.07D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -233.502306588680 IErMin= 2 ErrMin= 6.07D-03
ErrMax= 6.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 2.64D-01
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.07D-02
Coeff-Com: -0.440D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.414D-01 0.104D+01
Gap= 0.366 Goal= None Shift= 0.000
RMSDP=1.51D-03 MaxDP=1.20D-01 DE=-1.10D-01 OVMax= 8.90D-02
Cycle 3 Pass 1 IDiag 1:
RMSU= 1.21D-03 CP: 9.72D-01 5.59D-01
E= -233.614868727592 Delta-E= -0.112562138912 Rises=F Damp=F
DIIS: error= 2.32D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -233.614868727592 IErMin= 3 ErrMin= 2.32D-03
ErrMax= 2.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-03 BMatP= 1.42D-02
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02
Coeff-Com: -0.609D-01 0.260D+00 0.801D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.595D-01 0.254D+00 0.806D+00
Gap= 0.349 Goal= None Shift= 0.000
RMSDP=2.07D-04 MaxDP=8.90D-03 DE=-1.13D-01 OVMax= 1.08D-02
Cycle 4 Pass 1 IDiag 1:
RMSU= 1.74D-04 CP: 9.74D-01 6.16D-01 9.90D-01
E= -233.616341854078 Delta-E= -0.001473126486 Rises=F Damp=F
DIIS: error= 1.07D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -233.616341854078 IErMin= 4 ErrMin= 1.07D-03
ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 2.57D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
Coeff-Com: -0.251D-01 0.687D-01 0.374D+00 0.582D+00
Coeff-En: 0.000D+00 0.000D+00 0.416D-01 0.958D+00
Coeff: -0.248D-01 0.680D-01 0.371D+00 0.586D+00
Gap= 0.352 Goal= None Shift= 0.000
RMSDP=1.05D-04 MaxDP=6.09D-03 DE=-1.47D-03 OVMax= 4.45D-03
Cycle 5 Pass 1 IDiag 1:
RMSU= 5.51D-05 CP: 9.71D-01 5.84D-01 1.02D+00 7.05D-01
E= -233.616718909787 Delta-E= -0.000377055709 Rises=F Damp=F
DIIS: error= 2.79D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -233.616718909787 IErMin= 5 ErrMin= 2.79D-04
ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 5.35D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03
Coeff-Com: -0.420D-02 0.567D-02 0.709D-01 0.226D+00 0.701D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.419D-02 0.566D-02 0.707D-01 0.226D+00 0.702D+00
Gap= 0.351 Goal= None Shift= 0.000
RMSDP=2.37D-05 MaxDP=8.88D-04 DE=-3.77D-04 OVMax= 1.00D-03
Cycle 6 Pass 1 IDiag 1:
RMSU= 1.90D-05 CP: 9.71D-01 5.82D-01 1.02D+00 7.74D-01 9.38D-01
E= -233.616739757409 Delta-E= -0.000020847621 Rises=F Damp=F
DIIS: error= 3.48D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -233.616739757409 IErMin= 6 ErrMin= 3.48D-05
ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 2.64D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.699D-03-0.268D-02-0.630D-02 0.136D-01 0.132D+00 0.863D+00
Coeff: 0.699D-03-0.268D-02-0.630D-02 0.136D-01 0.132D+00 0.863D+00
Gap= 0.351 Goal= None Shift= 0.000
RMSDP=7.10D-06 MaxDP=2.93D-04 DE=-2.08D-05 OVMax= 1.91D-04
Cycle 7 Pass 1 IDiag 1:
RMSU= 3.79D-06 CP: 9.71D-01 5.80D-01 1.02D+00 7.88D-01 9.89D-01
CP: 1.11D+00
E= -233.616740325681 Delta-E= -0.000000568272 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -233.616740325681 IErMin= 7 ErrMin= 1.70D-05
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 5.72D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.620D-03-0.142D-02-0.862D-02-0.158D-01-0.205D-01 0.288D+00
Coeff-Com: 0.757D+00
Coeff: 0.620D-03-0.142D-02-0.862D-02-0.158D-01-0.205D-01 0.288D+00
Coeff: 0.757D+00
Gap= 0.351 Goal= None Shift= 0.000
RMSDP=2.47D-06 MaxDP=1.22D-04 DE=-5.68D-07 OVMax= 8.18D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.11D-06 CP: 9.71D-01 5.79D-01 1.02D+00 7.91D-01 1.00D+00
CP: 1.16D+00 1.09D+00
E= -233.616740408597 Delta-E= -0.000000082916 Rises=F Damp=F
DIIS: error= 4.25D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -233.616740408597 IErMin= 8 ErrMin= 4.25D-06
ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 8.50D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.147D-03-0.298D-03-0.239D-02-0.581D-02-0.143D-01 0.440D-01
Coeff-Com: 0.256D+00 0.722D+00
Coeff: 0.147D-03-0.298D-03-0.239D-02-0.581D-02-0.143D-01 0.440D-01
Coeff: 0.256D+00 0.722D+00
Gap= 0.351 Goal= None Shift= 0.000
RMSDP=4.49D-07 MaxDP=1.74D-05 DE=-8.29D-08 OVMax= 1.92D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 3.29D-07 CP: 9.71D-01 5.79D-01 1.02D+00 7.91D-01 1.00D+00
CP: 1.17D+00 1.11D+00 9.62D-01
E= -233.616740414545 Delta-E= -0.000000005949 Rises=F Damp=F
DIIS: error= 6.28D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -233.616740414545 IErMin= 9 ErrMin= 6.28D-07
ErrMax= 6.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 5.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.200D-04 0.450D-04 0.147D-03 0.183D-04-0.106D-02-0.949D-02
Coeff-Com: -0.658D-02 0.115D+00 0.902D+00
Coeff: -0.200D-04 0.450D-04 0.147D-03 0.183D-04-0.106D-02-0.949D-02
Coeff: -0.658D-02 0.115D+00 0.902D+00
Gap= 0.351 Goal= None Shift= 0.000
RMSDP=1.30D-07 MaxDP=3.96D-06 DE=-5.95D-09 OVMax= 6.98D-06
Cycle 10 Pass 1 IDiag 1:
RMSU= 6.69D-08 CP: 9.71D-01 5.79D-01 1.02D+00 7.91D-01 1.00D+00
CP: 1.17D+00 1.13D+00 1.03D+00 1.07D+00
E= -233.616740414774 Delta-E= -0.000000000228 Rises=F Damp=F
DIIS: error= 1.17D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -233.616740414774 IErMin=10 ErrMin= 1.17D-07
ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 1.63D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.912D-05 0.202D-04 0.122D-03 0.209D-03 0.298D-03-0.347D-02
Coeff-Com: -0.111D-01-0.771D-02 0.159D+00 0.862D+00
Coeff: -0.912D-05 0.202D-04 0.122D-03 0.209D-03 0.298D-03-0.347D-02
Coeff: -0.111D-01-0.771D-02 0.159D+00 0.862D+00
Gap= 0.351 Goal= None Shift= 0.000
RMSDP=3.18D-08 MaxDP=1.10D-06 DE=-2.28D-10 OVMax= 2.37D-06
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.89D-08 CP: 9.71D-01 5.79D-01 1.02D+00 7.91D-01 1.00D+00
CP: 1.17D+00 1.13D+00 1.04D+00 1.12D+00 1.15D+00
E= -233.616740414785 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 5.68D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -233.616740414785 IErMin=11 ErrMin= 5.68D-08
ErrMax= 5.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 1.00D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.257D-06-0.547D-07 0.140D-04 0.392D-04 0.148D-03 0.795D-04
Coeff-Com: -0.196D-02-0.142D-01-0.554D-01 0.259D+00 0.812D+00
Coeff: 0.257D-06-0.547D-07 0.140D-04 0.392D-04 0.148D-03 0.795D-04
Coeff: -0.196D-02-0.142D-01-0.554D-01 0.259D+00 0.812D+00
Gap= 0.351 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=4.33D-07 DE=-1.17D-11 OVMax= 9.84D-07
Cycle 12 Pass 1 IDiag 1:
RMSU= 5.77D-09 CP: 9.71D-01 5.79D-01 1.02D+00 7.91D-01 1.00D+00
CP: 1.17D+00 1.13D+00 1.04D+00 1.13D+00 1.25D+00
CP: 1.18D+00
E= -233.616740414786 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.59D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -233.616740414786 IErMin=12 ErrMin= 1.59D-08
ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 1.99D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.109D-05-0.223D-05-0.966D-05-0.150D-04-0.676D-05 0.362D-03
Coeff-Com: 0.807D-03-0.227D-02-0.306D-01-0.297D-01 0.188D+00 0.874D+00
Coeff: 0.109D-05-0.223D-05-0.966D-05-0.150D-04-0.676D-05 0.362D-03
Coeff: 0.807D-03-0.227D-02-0.306D-01-0.297D-01 0.188D+00 0.874D+00
Gap= 0.351 Goal= None Shift= 0.000
RMSDP=3.88D-09 MaxDP=1.59D-07 DE=-5.12D-13 OVMax= 3.49D-07
SCF Done: E(RM062X) = -233.616740415 A.U. after 12 cycles
NFock= 12 Conv=0.39D-08 -V/T= 2.0044
KE= 2.325832541401D+02 PE=-9.257005700434D+02 EE= 2.688314191641D+02
Leave Link 502 at Thu Jan 24 15:35:08 2019, MaxMem= 104857600 cpu: 373.3 elap: 373.6
(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: 1 260
NBasis= 260 NAE= 21 NBE= 21 NFC= 0 NFV= 0
NROrb= 260 NOA= 21 NOB= 21 NVA= 239 NVB= 239
**** Warning!!: The largest alpha MO coefficient is 0.39767914D+02
Leave Link 801 at Thu Jan 24 15:35:09 2019, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /shared/centos7/gaussian/g16/l1101.exe)
Using compressed storage, NAtomX= 15.
Will process 16 centers per pass.
Leave Link 1101 at Thu Jan 24 15:35:09 2019, MaxMem= 104857600 cpu: 0.3 elap: 0.3
(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 Thu Jan 24 15:35:10 2019, MaxMem= 104857600 cpu: 0.1 elap: 0.3
(Enter /shared/centos7/gaussian/g16/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 15.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV= 104856384.
G2DrvN: will do 16 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 Thu Jan 24 15:50:21 2019, MaxMem= 104857600 cpu: 910.5 elap: 910.5
(Enter /shared/centos7/gaussian/g16/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=111111111111111
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.
4555 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= 970000000 NMat= 45 IRICut= 112 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= 45 NMatS0= 45 NMatT0= 0 NMatD0= 45 NMtDS0= 0 NMtDT0= 0
Integrals replicated using symmetry in FoFCou.
Raff kept on since 95.82% of shell-pairs survive, threshold= 0.20 IRatSp=96.
There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.
42 vectors produced by pass 0 Test12= 1.05D-14 2.08D-09 XBig12= 6.53D-02 4.90D-02.
AX will form 42 AO Fock derivatives at one time.
42 vectors produced by pass 1 Test12= 1.05D-14 2.08D-09 XBig12= 3.25D-03 7.68D-03.
42 vectors produced by pass 2 Test12= 1.05D-14 2.08D-09 XBig12= 7.25D-05 1.11D-03.
42 vectors produced by pass 3 Test12= 1.05D-14 2.08D-09 XBig12= 5.70D-07 9.26D-05.
42 vectors produced by pass 4 Test12= 1.05D-14 2.08D-09 XBig12= 3.05D-09 5.28D-06.
42 vectors produced by pass 5 Test12= 1.05D-14 2.08D-09 XBig12= 1.48D-11 4.03D-07.
18 vectors produced by pass 6 Test12= 1.05D-14 2.08D-09 XBig12= 5.32D-14 1.95D-08.
InvSVY: IOpt=1 It= 1 EMax= 1.78D-15
Solved reduced A of dimension 270 with 42 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 Thu Jan 24 16:09:32 2019, MaxMem= 104857600 cpu: 1150.2 elap: 1150.6
(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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.61744 -10.58043 -10.53048 -10.52832 -10.52413
Alpha occ. eigenvalues -- -1.13711 -0.90527 -0.80468 -0.72442 -0.64655
Alpha occ. eigenvalues -- -0.59044 -0.55026 -0.52977 -0.48336 -0.47095
Alpha occ. eigenvalues -- -0.44464 -0.41820 -0.39930 -0.39070 -0.37412
Alpha occ. eigenvalues -- -0.33989
Alpha virt. eigenvalues -- 0.01125 0.02208 0.02894 0.03754 0.05898
Alpha virt. eigenvalues -- 0.06570 0.06661 0.07490 0.07647 0.10410
Alpha virt. eigenvalues -- 0.10582 0.11477 0.12034 0.12514 0.14143
Alpha virt. eigenvalues -- 0.15705 0.18345 0.19526 0.20180 0.21430
Alpha virt. eigenvalues -- 0.22422 0.22900 0.23978 0.25279 0.25728
Alpha virt. eigenvalues -- 0.26757 0.28112 0.29750 0.30324 0.31101
Alpha virt. eigenvalues -- 0.31697 0.32360 0.35127 0.37221 0.41488
Alpha virt. eigenvalues -- 0.42879 0.44459 0.45269 0.47604 0.49273
Alpha virt. eigenvalues -- 0.50564 0.52446 0.53065 0.55284 0.57365
Alpha virt. eigenvalues -- 0.57716 0.58647 0.59650 0.61302 0.62261
Alpha virt. eigenvalues -- 0.62707 0.63813 0.65958 0.67310 0.67572
Alpha virt. eigenvalues -- 0.69498 0.69802 0.71392 0.76437 0.77390
Alpha virt. eigenvalues -- 0.78031 0.80046 0.83122 0.86259 0.87413
Alpha virt. eigenvalues -- 0.88930 0.94166 0.96519 0.97392 1.00419
Alpha virt. eigenvalues -- 1.03822 1.05447 1.06297 1.08266 1.12719
Alpha virt. eigenvalues -- 1.13541 1.15008 1.17109 1.18514 1.20359
Alpha virt. eigenvalues -- 1.21140 1.21952 1.22866 1.24328 1.24634
Alpha virt. eigenvalues -- 1.26236 1.28920 1.30664 1.31048 1.33082
Alpha virt. eigenvalues -- 1.34452 1.36953 1.38612 1.40614 1.42256
Alpha virt. eigenvalues -- 1.43443 1.44583 1.45047 1.45488 1.48677
Alpha virt. eigenvalues -- 1.49337 1.51836 1.52153 1.53919 1.56467
Alpha virt. eigenvalues -- 1.57498 1.60633 1.63009 1.64426 1.66399
Alpha virt. eigenvalues -- 1.67943 1.73757 1.75261 1.84757 1.95209
Alpha virt. eigenvalues -- 2.05097 2.11776 2.29070 2.31918 2.45219
Alpha virt. eigenvalues -- 2.47155 2.52302 2.59635 2.60819 2.62601
Alpha virt. eigenvalues -- 2.65794 2.70516 2.73357 2.76453 2.81735
Alpha virt. eigenvalues -- 2.84702 2.85464 2.87078 2.89416 2.92464
Alpha virt. eigenvalues -- 2.93424 2.96169 2.99715 3.01747 3.06207
Alpha virt. eigenvalues -- 3.07487 3.10842 3.16174 3.17198 3.20253
Alpha virt. eigenvalues -- 3.22718 3.25348 3.26510 3.28084 3.29204
Alpha virt. eigenvalues -- 3.30889 3.33178 3.35983 3.39861 3.41975
Alpha virt. eigenvalues -- 3.45597 3.46223 3.51344 3.52467 3.57078
Alpha virt. eigenvalues -- 3.60413 3.63205 3.65056 3.67187 3.69869
Alpha virt. eigenvalues -- 3.72863 3.73977 3.75331 3.77067 3.78838
Alpha virt. eigenvalues -- 3.81960 3.84946 3.86369 3.90262 3.93680
Alpha virt. eigenvalues -- 3.95990 3.97947 3.98824 4.01962 4.04305
Alpha virt. eigenvalues -- 4.05545 4.07284 4.08079 4.11093 4.14046
Alpha virt. eigenvalues -- 4.16267 4.17750 4.19318 4.20218 4.23903
Alpha virt. eigenvalues -- 4.26373 4.28025 4.30539 4.33311 4.37564
Alpha virt. eigenvalues -- 4.37931 4.42388 4.49357 4.51585 4.53515
Alpha virt. eigenvalues -- 4.54926 4.56706 4.60358 4.63314 4.65058
Alpha virt. eigenvalues -- 4.68995 4.71059 4.74792 4.78438 5.00214
Alpha virt. eigenvalues -- 5.19850 5.24596 5.26568 5.30557 5.37699
Alpha virt. eigenvalues -- 5.41335 5.42784 5.46903 5.48357 5.49892
Alpha virt. eigenvalues -- 5.52905 5.54368 5.56590 5.59075 5.67148
Alpha virt. eigenvalues -- 5.86096 5.94066 6.52132 6.97638 7.04764
Alpha virt. eigenvalues -- 7.19011 7.28609 7.51210 7.64208 24.23812
Alpha virt. eigenvalues -- 24.29959 24.43424 24.54031 50.13460
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.841989 -0.204961 -0.020681 0.037539 -0.179298 0.007260
2 C -0.204961 5.616365 0.104365 0.052972 0.049048 0.432349
3 C -0.020681 0.104365 5.165879 -0.010612 0.204954 -0.029799
4 C 0.037539 0.052972 -0.010612 5.192245 -0.007290 -0.059473
5 O -0.179298 0.049048 0.204954 -0.007290 8.140036 0.000119
6 H 0.007260 0.432349 -0.029799 -0.059473 0.000119 0.519648
7 H -0.054784 0.441601 0.010950 -0.030539 -0.001019 -0.020134
8 H 0.482247 -0.007876 -0.080303 -0.036891 -0.000084 0.003939
9 H 0.401172 -0.042071 0.003653 0.015823 0.001304 -0.003341
10 H -0.081835 -0.008075 0.489261 -0.001733 -0.039124 0.000789
11 H -0.048071 0.027190 0.421229 -0.011237 -0.027561 -0.001104
12 H 0.026415 -0.068299 0.002395 0.425274 0.000044 -0.003581
13 H -0.001556 -0.032604 -0.008909 0.414865 0.000229 0.006378
14 H -0.029921 -0.015412 0.007483 0.414233 0.000738 -0.008815
15 H 0.018021 -0.009048 -0.032837 0.003710 0.254179 0.000122
7 8 9 10 11 12
1 C -0.054784 0.482247 0.401172 -0.081835 -0.048071 0.026415
2 C 0.441601 -0.007876 -0.042071 -0.008075 0.027190 -0.068299
3 C 0.010950 -0.080303 0.003653 0.489261 0.421229 0.002395
4 C -0.030539 -0.036891 0.015823 -0.001733 -0.011237 0.425274
5 O -0.001019 -0.000084 0.001304 -0.039124 -0.027561 0.000044
6 H -0.020134 0.003939 -0.003341 0.000789 -0.001104 -0.003581
7 H 0.526763 -0.007471 -0.005763 -0.000679 -0.000121 -0.006982
8 H -0.007471 0.497018 -0.024683 -0.004975 0.006053 0.000035
9 H -0.005763 -0.024683 0.520784 0.004900 -0.011498 -0.000284
10 H -0.000679 -0.004975 0.004900 0.526162 -0.039533 0.000686
11 H -0.000121 0.006053 -0.011498 -0.039533 0.580592 -0.000118
12 H -0.006982 0.000035 -0.000284 0.000686 -0.000118 0.542177
13 H -0.006476 0.000272 0.000405 0.000802 0.000019 -0.021220
14 H 0.006115 0.000395 -0.000285 -0.007558 0.000196 -0.027991
15 H 0.000017 0.000131 0.002133 0.006645 -0.018238 0.000002
13 14 15
1 C -0.001556 -0.029921 0.018021
2 C -0.032604 -0.015412 -0.009048
3 C -0.008909 0.007483 -0.032837
4 C 0.414865 0.414233 0.003710
5 O 0.000229 0.000738 0.254179
6 H 0.006378 -0.008815 0.000122
7 H -0.006476 0.006115 0.000017
8 H 0.000272 0.000395 0.000131
9 H 0.000405 -0.000285 0.002133
10 H 0.000802 -0.007558 0.006645
11 H 0.000019 0.000196 -0.018238
12 H -0.021220 -0.027991 0.000002
13 H 0.539947 -0.030619 -0.000009
14 H -0.030619 0.560513 -0.000029
15 H -0.000009 -0.000029 0.515381
Mulliken charges:
1
1 C -0.193537
2 C -0.335545
3 C -0.227030
4 C -0.398886
5 O -0.396275
6 H 0.155642
7 H 0.148522
8 H 0.172190
9 H 0.137750
10 H 0.154265
11 H 0.122202
12 H 0.131446
13 H 0.138474
14 H 0.130958
15 H 0.259822
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.116403
2 C -0.031380
3 C 0.049437
4 C 0.001992
5 O -0.136452
APT charges:
1
1 C -0.538272
2 C -0.799647
3 C -0.473221
4 C -1.105818
5 O -0.932133
6 H 0.343932
7 H 0.447393
8 H 0.330622
9 H 0.389276
10 H 0.312620
11 H 0.334667
12 H 0.548856
13 H 0.268797
14 H 0.215793
15 H 0.657136
Sum of APT charges = -0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.181626
2 C -0.008322
3 C 0.174066
4 C -0.072372
5 O -0.274997
Electronic spatial extent (au): <R**2>= 571.2224
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.5004 Y= 0.6369 Z= 1.5179 Tot= 1.7205
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -34.3600 YY= -33.9586 ZZ= -33.5403
XY= 2.0410 XZ= 4.3616 YZ= -0.1856
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4070 YY= -0.0056 ZZ= 0.4126
XY= 2.0410 XZ= 4.3616 YZ= -0.1856
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 15.6286 YYY= -0.0852 ZZZ= -0.0980 XYY= 4.2695
XXY= 8.9938 XXZ= 11.6315 XZZ= 3.2183 YZZ= 0.0403
YYZ= 0.1098 XYZ= 1.6883
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -504.4818 YYYY= -135.1782 ZZZZ= -79.1215 XXXY= 17.9476
XXXZ= 26.9029 YYYX= -2.5240 YYYZ= -1.6603 ZZZX= 2.5158
ZZZY= 0.9825 XXYY= -118.1085 XXZZ= -103.8089 YYZZ= -38.2666
XXYZ= -0.2969 YYXZ= 0.8207 ZZXY= -0.0796
N-N= 1.906691563245D+02 E-N=-9.257005714019D+02 KE= 2.325832541401D+02
Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000
Approx polarizability: 63.943 1.910 61.025 0.028 -0.082 64.148
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Jan 24 16:09:32 2019, MaxMem= 104857600 cpu: 0.3 elap: 0.3
(Enter /shared/centos7/gaussian/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral second derivatives.
Leave Link 701 at Thu Jan 24 16:09:33 2019, MaxMem= 104857600 cpu: 0.4 elap: 0.4
(Enter /shared/centos7/gaussian/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Thu Jan 24 16:09:33 2019, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(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 Thu Jan 24 16:28:51 2019, MaxMem= 104857600 cpu: 1158.0 elap: 1158.1
(Enter /shared/centos7/gaussian/g16/l716.exe)
Dipole =-1.96889804D-01 2.50565943D-01 5.97197086D-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 6 -0.006261048 0.025931595 0.004417647
2 6 -0.008141518 -0.011295896 0.007516853
3 6 0.029178780 -0.024244686 0.012084304
4 6 -0.019361348 -0.002059177 0.013890824
5 8 0.030794991 -0.007538964 -0.009254886
6 1 0.002478113 0.013658270 0.008001471
7 1 0.001197342 -0.012881129 -0.007414412
8 1 0.008394011 -0.015257038 0.003702506
9 1 -0.002959131 -0.001949981 -0.003330372
10 1 0.007149864 0.005162671 0.002074591
11 1 -0.014579316 0.011267905 -0.006083777
12 1 0.013678344 0.011500011 -0.014051508
13 1 -0.004684034 -0.016243978 -0.007171889
14 1 -0.009131544 0.009087799 0.004938031
15 1 -0.027753507 0.014862599 -0.009319383
-------------------------------------------------------------------
Cartesian Forces: Max 0.030794991 RMS 0.013021615
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Leave Link 716 at Thu Jan 24 16:28:51 2019, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /shared/centos7/gaussian/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Red2BG is reusing G-inverse.
Internal Forces: Max 0.032815353 RMS 0.009866479
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 = .98665D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- -0.00301 0.00046 0.00277 0.00479 0.03314
Eigenvalues --- 0.04052 0.04206 0.04526 0.04591 0.04683
Eigenvalues --- 0.05144 0.06221 0.07064 0.07207 0.09778
Eigenvalues --- 0.10027 0.11160 0.13626 0.14097 0.15022
Eigenvalues --- 0.16335 0.16641 0.21487 0.25815 0.26580
Eigenvalues --- 0.27727 0.28184 0.28400 0.29840 0.30149
Eigenvalues --- 0.30826 0.31909 0.32456 0.32729 0.33362
Eigenvalues --- 0.33628 0.42409 0.44041 0.46301
Eigenvalue 1 is -3.01D-03 should be greater than 0.000000 Eigenvector:
D30 D28 D29 D11 D12
1 -0.58438 -0.57074 -0.56252 0.04382 0.04209
D14 D15 D17 D18 A16
1 0.03883 0.03711 0.03571 0.03399 -0.03297
RFO step: Lambda=-2.27806017D-02 EMin=-3.00633164D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.06852920 RMS(Int)= 0.04728322
Iteration 2 RMS(Cart)= 0.03524275 RMS(Int)= 0.00648109
Iteration 3 RMS(Cart)= 0.00548587 RMS(Int)= 0.00114772
Iteration 4 RMS(Cart)= 0.00008584 RMS(Int)= 0.00114356
Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00114356
ITry= 1 IFail=0 DXMaxC= 2.76D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.82571 0.02539 0.00000 0.05317 0.05317 2.87888
R2 2.82457 0.01861 0.00000 0.04199 0.04199 2.86657
R3 2.12781 -0.01734 0.00000 -0.06244 -0.06244 2.06537
R4 2.07446 -0.00450 0.00000 -0.00774 -0.00774 2.06672
R5 2.87129 0.01564 0.00000 0.01742 0.01742 2.88871
R6 2.10366 -0.01205 0.00000 -0.03803 -0.03803 2.06562
R7 2.09696 -0.01228 0.00000 -0.03661 -0.03661 2.06035
R8 2.67516 0.01017 0.00000 0.00288 0.00288 2.67804
R9 2.06896 -0.00625 0.00000 -0.01349 -0.01349 2.05547
R10 2.12758 -0.01631 0.00000 -0.05564 -0.05564 2.07195
R11 2.12602 -0.02125 0.00000 -0.06970 -0.06970 2.05631
R12 2.10258 -0.01422 0.00000 -0.04113 -0.04113 2.06145
R13 2.08285 -0.01121 0.00000 -0.02449 -0.02449 2.05836
R14 1.87115 -0.03282 0.00000 -0.06661 -0.06661 1.80454
A1 1.99156 0.01057 0.00000 -0.00662 -0.00717 1.98439
A2 1.86142 0.00050 0.00000 0.04001 0.04008 1.90150
A3 1.97218 -0.00484 0.00000 -0.03591 -0.03612 1.93605
A4 1.87260 -0.00284 0.00000 0.01092 0.01064 1.88324
A5 1.90196 -0.00475 0.00000 -0.00619 -0.00692 1.89504
A6 1.85607 0.00099 0.00000 0.00221 0.00268 1.85875
A7 1.89902 0.01974 0.00000 0.05285 0.05213 1.95115
A8 1.96194 -0.00873 0.00000 -0.04097 -0.04295 1.91898
A9 1.87781 -0.00150 0.00000 0.01850 0.01804 1.89586
A10 1.84762 0.00077 0.00000 0.04983 0.05047 1.89808
A11 1.92272 -0.00826 0.00000 -0.01789 -0.01845 1.90427
A12 1.95442 -0.00142 0.00000 -0.05964 -0.05975 1.89467
A13 1.84967 0.02253 0.00000 0.09571 0.09384 1.94351
A14 2.00135 -0.00573 0.00000 -0.04280 -0.04147 1.95988
A15 1.89566 -0.00243 0.00000 0.01188 0.00764 1.90329
A16 1.95426 -0.01491 0.00000 -0.09475 -0.09308 1.86117
A17 1.85770 0.00135 0.00000 0.05536 0.05150 1.90919
A18 1.89907 0.00011 0.00000 -0.01437 -0.01380 1.88527
A19 1.87963 0.00923 0.00000 0.04963 0.04785 1.92748
A20 1.85204 0.01402 0.00000 0.06599 0.06454 1.91658
A21 1.90687 0.00741 0.00000 0.03666 0.03566 1.94252
A22 1.93354 -0.00955 0.00000 -0.03951 -0.04170 1.89185
A23 1.90786 -0.00763 0.00000 -0.02477 -0.02606 1.88180
A24 1.98050 -0.01144 0.00000 -0.07736 -0.07801 1.90250
A25 1.92066 -0.00195 0.00000 -0.02691 -0.02691 1.89375
D1 -1.04729 -0.00457 0.00000 -0.03748 -0.03662 -1.08390
D2 0.99334 0.00376 0.00000 0.03330 0.03275 1.02609
D3 -3.13014 -0.00482 0.00000 -0.05599 -0.05597 3.09708
D4 1.01705 -0.00163 0.00000 -0.00102 -0.00007 1.01698
D5 3.05767 0.00670 0.00000 0.06976 0.06930 3.12697
D6 -1.06580 -0.00188 0.00000 -0.01952 -0.01942 -1.08522
D7 3.05018 -0.00275 0.00000 0.00701 0.00745 3.05763
D8 -1.19238 0.00558 0.00000 0.07779 0.07682 -1.11556
D9 0.96733 -0.00300 0.00000 -0.01149 -0.01190 0.95543
D10 -3.14146 -0.00321 0.00000 0.00058 -0.00036 3.14136
D11 0.97683 0.00280 0.00000 0.07846 0.07872 1.05554
D12 -1.15146 0.00840 0.00000 0.11739 0.11808 -1.03338
D13 1.08378 -0.00816 0.00000 -0.05262 -0.05356 1.03021
D14 -1.08112 -0.00214 0.00000 0.02526 0.02552 -1.05560
D15 3.07378 0.00346 0.00000 0.06419 0.06488 3.13866
D16 -0.91905 -0.00545 0.00000 -0.05781 -0.05875 -0.97780
D17 -3.08394 0.00056 0.00000 0.02007 0.02033 -3.06361
D18 1.07096 0.00617 0.00000 0.05900 0.05969 1.13065
D19 -3.05431 -0.00132 0.00000 -0.00571 -0.00514 -3.05945
D20 -0.98301 -0.00047 0.00000 0.00772 0.00895 -0.97405
D21 1.15837 -0.00158 0.00000 -0.02481 -0.02417 1.13421
D22 1.11656 -0.00200 0.00000 -0.01382 -0.01492 1.10164
D23 -3.09532 -0.00116 0.00000 -0.00040 -0.00083 -3.09615
D24 -0.95394 -0.00227 0.00000 -0.03293 -0.03395 -0.98789
D25 -0.99971 0.00382 0.00000 0.03775 0.03755 -0.96217
D26 1.07159 0.00467 0.00000 0.05118 0.05164 1.12323
D27 -3.07021 0.00355 0.00000 0.01865 0.01852 -3.05169
D28 1.73732 0.00324 0.00000 -0.38160 -0.37864 1.35868
D29 -2.35183 0.00229 0.00000 -0.42896 -0.42913 -2.78097
D30 -0.27867 -0.00506 0.00000 -0.46485 -0.46763 -0.74630
Item Value Threshold Converged?
Maximum Force 0.032815 0.000450 NO
RMS Force 0.009866 0.000300 NO
Maximum Displacement 0.276143 0.001800 NO
RMS Displacement 0.081230 0.001200 NO
Predicted change in Energy=-1.438246D-02