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|
Entering Gaussian System, Link 0=g16_main
Initial command:
/software/Gaussian16/g16_sse4/g16/l1.exe "/tmp/Gau-2916.inp" -scrdir="/tmp/"
Entering Link 1 = /software/Gaussian16/g16_sse4/g16/l1.exe PID= 2917.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
4-Apr-2018
******************************************
%chk=PhCCCC.chk
%mem=6GB
%nproc=8
Will use up to 8 processors via shared memory.
------------------------------------------------------------------
#p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2)
------------------------------------------------------------------
1/29=7,38=1,172=1/1;
2/12=2,40=1/2;
3/6=3,11=9,14=-4,25=1,30=1,74=-5,116=-2/1,2,3,8;
4/5=1/1;
5/5=2,38=6/2;
8/6=1,10=1,108=5/1;
9/40=2,41=5,42=1,70=2/14;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.3 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l101.exe)
Structure from the checkpoint file: "PhCCCC.chk"
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file. (old form).
C,0,-0.0758620095,0.,0.026976172
C,0,-0.0045249089,0.,1.4463590272
C,0,1.233736384,0.,2.1041846497
C,0,2.4572888655,0.,1.3787460974
C,0,2.3859517648,0.,-0.0406367578
H,0,-0.92877965,0.,2.038369764
H,0,1.2651436192,0.,3.2023768764
H,0,3.3102065059,0.,-0.6326474946
C,0,3.7521118658,0.,2.1312678481
C,0,4.9873358742,0.,1.6008975806
H,0,5.1666218259,0.,0.5196515525
H,0,3.6423310639,0.,3.2262049273
H,0,5.8793519852,0.,2.2381007064
C,0,-1.3706850098,0.,-0.7255455787
H,0,-1.2609042079,0.,-1.820482658
C,0,-2.6059090183,0.,-0.1951753113
H,0,-2.78519497,0.,0.8860707169
H,0,-3.4979251292,0.,-0.832378437
C,0,1.147690472,0.,-0.6984623803
H,0,1.1162832367,0.,-1.796654607
Recover connectivity data from disk.
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
----------------------------
! Current Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4212 !
! R2 R(1,14) 1.4976 !
! R3 R(1,19) 1.4224 !
! R4 R(2,3) 1.4022 !
! R5 R(2,6) 1.0976 !
! R6 R(3,4) 1.4224 !
! R7 R(3,7) 1.0986 !
! R8 R(4,5) 1.4212 !
! R9 R(4,9) 1.4976 !
! R10 R(5,8) 1.0976 !
! R11 R(5,19) 1.4022 !
! R12 R(9,10) 1.3443 !
! R13 R(9,12) 1.1004 !
! R14 R(10,11) 1.096 !
! R15 R(10,13) 1.0962 !
! R16 R(14,15) 1.1004 !
! R17 R(14,16) 1.3443 !
! R18 R(16,17) 1.096 !
! R19 R(16,18) 1.0962 !
! R20 R(19,20) 1.0986 !
! A1 A(2,1,14) 123.0414 !
! A2 A(2,1,19) 117.7863 !
! A3 A(14,1,19) 119.1723 !
! A4 A(1,2,3) 120.8567 !
! A5 A(1,2,6) 119.7635 !
! A6 A(3,2,6) 119.3799 !
! A7 A(2,3,4) 121.357 !
! A8 A(2,3,7) 119.6176 !
! A9 A(4,3,7) 119.0253 !
! A10 A(3,4,5) 117.7863 !
! A11 A(3,4,9) 119.1723 !
! A12 A(5,4,9) 123.0414 !
! A13 A(4,5,8) 119.7635 !
! A14 A(4,5,19) 120.8567 !
! A15 A(8,5,19) 119.3799 !
! A16 A(4,9,10) 126.5985 !
! A17 A(4,9,12) 114.4387 !
! A18 A(10,9,12) 118.9628 !
! A19 A(9,10,11) 122.6521 !
! A20 A(9,10,13) 121.2229 !
! A21 A(11,10,13) 116.125 !
! A22 A(1,14,15) 114.4387 !
! A23 A(1,14,16) 126.5985 !
! A24 A(15,14,16) 118.9628 !
! A25 A(14,16,17) 122.6521 !
! A26 A(14,16,18) 121.2229 !
! A27 A(17,16,18) 116.125 !
! A28 A(1,19,5) 121.357 !
! A29 A(1,19,20) 119.0253 !
! A30 A(5,19,20) 119.6176 !
! D1 D(14,1,2,3) 180.0 !
! D2 D(14,1,2,6) 0.0 !
! D3 D(19,1,2,3) 0.0 !
! D4 D(19,1,2,6) 180.0 !
! D5 D(2,1,14,15) 180.0 !
! D6 D(2,1,14,16) 0.0 !
! D7 D(19,1,14,15) 0.0 !
! D8 D(19,1,14,16) 180.0 !
! D9 D(2,1,19,5) 0.0 !
! D10 D(2,1,19,20) 180.0 !
! D11 D(14,1,19,5) 180.0 !
! D12 D(14,1,19,20) 0.0 !
! D13 D(1,2,3,4) 0.0 !
! D14 D(1,2,3,7) 180.0 !
! D15 D(6,2,3,4) 180.0 !
! D16 D(6,2,3,7) 0.0 !
! D17 D(2,3,4,5) 0.0 !
! D18 D(2,3,4,9) 180.0 !
! D19 D(7,3,4,5) 180.0 !
! D20 D(7,3,4,9) 0.0 !
! D21 D(3,4,5,8) 180.0 !
! D22 D(3,4,5,19) 0.0 !
! D23 D(9,4,5,8) 0.0 !
! D24 D(9,4,5,19) 180.0 !
! D25 D(3,4,9,10) 180.0 !
! D26 D(3,4,9,12) 0.0 !
! D27 D(5,4,9,10) 0.0 !
! D28 D(5,4,9,12) 180.0 !
! D29 D(4,5,19,1) 0.0 !
! D30 D(4,5,19,20) 180.0 !
! D31 D(8,5,19,1) 180.0 !
! D32 D(8,5,19,20) 0.0 !
! D33 D(4,9,10,11) 0.0 !
! D34 D(4,9,10,13) 180.0 !
! D35 D(12,9,10,11) 180.0 !
! D36 D(12,9,10,13) 0.0 !
! D37 D(1,14,16,17) 0.0 !
! D38 D(1,14,16,18) 180.0 !
! D39 D(15,14,16,17) 180.0 !
! D40 D(15,14,16,18) 0.0 !
--------------------------------------------------------------------------------
NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 1 1 1 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 1 1 1 0 0
AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 1 1 1 12 1 12 1 1 12 1
AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 1 1 1 0 1 0 1 1 0 1
AtZEff= 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Leave Link 101 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 1.6 elap: 0.2
(Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.075862 -0.000000 0.026976
2 6 0 -0.004525 -0.000000 1.446359
3 6 0 1.233736 -0.000000 2.104185
4 6 0 2.457289 0.000000 1.378746
5 6 0 2.385952 0.000000 -0.040637
6 1 0 -0.928780 -0.000000 2.038370
7 1 0 1.265144 -0.000000 3.202377
8 1 0 3.310207 0.000000 -0.632647
9 6 0 3.752112 0.000000 2.131268
10 6 0 4.987336 0.000000 1.600898
11 1 0 5.166622 0.000000 0.519652
12 1 0 3.642331 0.000000 3.226205
13 1 0 5.879352 0.000000 2.238101
14 6 0 -1.370685 -0.000000 -0.725546
15 1 0 -1.260904 -0.000000 -1.820483
16 6 0 -2.605909 -0.000000 -0.195175
17 1 0 -2.785195 -0.000000 0.886071
18 1 0 -3.497925 -0.000000 -0.832378
19 6 0 1.147690 0.000000 -0.698462
20 1 0 1.116283 0.000000 -1.796655
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421174 0.000000
3 C 2.455574 1.402150 0.000000
4 C 2.871260 2.462742 1.422442 0.000000
5 C 2.462742 2.815233 2.434720 1.421174 0.000000
6 H 2.184759 1.097599 2.163517 3.449719 3.912763
7 H 3.446950 2.166946 1.098641 2.178724 3.431231
8 H 3.449719 3.912763 3.435401 2.184759 1.097599
9 C 4.368229 3.818563 2.518521 1.497617 2.565845
10 C 5.302188 4.994252 3.787190 2.539781 3.076009
11 H 5.265583 5.253527 4.240086 2.842275 2.836556
12 H 4.905102 4.058006 2.657115 2.194864 3.500106
13 H 6.352452 5.936907 4.647545 3.528315 4.170910
14 C 1.497617 2.565845 3.845827 4.368229 3.818563
15 H 2.194864 3.500106 4.650403 4.905102 4.058006
16 C 2.539781 3.076009 4.475481 5.302188 4.994252
17 H 2.842275 2.836556 4.199477 5.265583 5.253527
18 H 3.528315 4.170910 5.568844 6.352452 5.936907
19 C 1.422442 2.434720 2.803968 2.455574 1.402150
20 H 2.178724 3.431231 3.902607 3.446950 2.166946
6 7 8 9 10
6 H 0.000000
7 H 2.483589 0.000000
8 H 5.010323 4.346228 0.000000
9 C 4.681813 2.707819 2.799019 0.000000
10 C 5.932268 4.052092 2.793114 1.344273 0.000000
11 H 6.281753 4.734823 2.184965 2.144329 1.096009
12 H 4.722923 2.377307 3.873119 1.100427 2.109659
13 H 6.811061 4.713889 3.852493 2.129921 1.096230
14 C 2.799019 4.730345 4.681813 5.865529 6.770286
15 H 3.873119 5.622280 4.722923 6.383311 7.123647
16 C 2.793114 5.150574 5.932268 6.770286 7.802772
17 H 2.184965 4.665889 6.281753 6.654840 7.805332
18 H 3.852493 6.242281 6.811061 7.832384 8.827258
19 C 3.435401 3.902607 2.163517 3.845827 4.475481
20 H 4.346228 5.001247 2.483589 4.730345 5.150574
11 12 13 14 15
11 H 0.000000
12 H 3.106267 0.000000
13 H 1.860390 2.445529 0.000000
14 C 6.654840 6.383311 7.832384 0.000000
15 H 6.840272 7.036389 8.213121 1.100427 0.000000
16 C 7.805332 7.123647 8.827258 1.344273 2.109659
17 H 7.960255 6.840272 8.769399 2.144329 3.106267
18 H 8.769399 8.213121 9.867176 2.129921 2.445529
19 C 4.199477 4.650403 5.568844 2.518521 2.657115
20 H 4.665889 5.622280 6.242281 2.707819 2.377307
16 17 18 19 20
16 C 0.000000
17 H 1.096009 0.000000
18 H 1.096230 1.860390 0.000000
19 C 3.787190 4.240086 4.647545 0.000000
20 H 4.052092 4.734823 4.713889 1.098641 0.000000
Stoichiometry C10H10
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
RotChk: IX=1 Diff= 9.17D-16
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.269445 1.410118 0.000000
2 6 0 -1.064785 0.920662 -0.000000
3 6 0 -1.325389 -0.457058 -0.000000
4 6 0 -0.269445 -1.410118 0.000000
5 6 0 1.064785 -0.920662 0.000000
6 1 0 -1.904470 1.627522 -0.000000
7 1 0 -2.364759 -0.813041 -0.000000
8 1 0 1.904470 -1.627522 0.000000
9 6 0 -0.603688 -2.869960 -0.000000
10 6 0 0.269445 -3.892070 -0.000000
11 1 0 1.355175 -3.742314 -0.000000
12 1 0 -1.681859 -3.090152 -0.000000
13 1 0 -0.074247 -4.933029 -0.000000
14 6 0 0.603688 2.869960 -0.000000
15 1 0 1.681859 3.090152 -0.000000
16 6 0 -0.269445 3.892070 -0.000000
17 1 0 -1.355175 3.742314 -0.000000
18 1 0 0.074247 4.933029 -0.000000
19 6 0 1.325389 0.457058 -0.000000
20 1 0 2.364759 0.813041 -0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6266363 0.6849065 0.5965900
Leave Link 202 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.1 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 25 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of BG symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 25 symmetry adapted cartesian basis functions of BU symmetry.
There are 25 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of BG symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 25 symmetry adapted basis functions of BU symmetry.
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 35 beta electrons
nuclear repulsion energy 445.8952146435 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.5 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
Leave Link 302 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 1.5 elap: 0.2
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.2 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l308.exe)
Leave Link 308 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.2 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
Initial guess from the checkpoint file: "PhCCCC.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.8 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 ints in memory in symmetry-blocked form, NReq=8753509.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 805306368 LenX= 804786359 LenY= 804782318
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Cycle 1 Pass 1 IDiag 1:
E= -382.308266602014
DIIS: error= 5.98D-09 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.308266602014 IErMin= 1 ErrMin= 5.98D-09
ErrMax= 5.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 1.54D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.191 Goal= None Shift= 0.000
RMSDP=1.87D-09 MaxDP=2.98D-08 OVMax= 1.76D-08
SCF Done: E(RB3LYP) = -382.308266602 A.U. after 1 cycles
NFock= 1 Conv=0.19D-08 -V/T= 2.0172
KE= 3.758473006349D+02 PE=-1.776406417466D+03 EE= 5.723556355860D+02
Leave Link 502 at Wed Apr 4 10:49:20 2018, MaxMem= 805306368 cpu: 1.8 elap: 0.3
(Enter /software/Gaussian16/g16_sse4/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.34D-04
Largest core mixing into a valence orbital is 2.73D-04
Range of M.O.s used for correlation: 11 60
NBasis= 60 NAE= 35 NBE= 35 NFC= 10 NFV= 0
NROrb= 50 NOA= 25 NOB= 25 NVA= 25 NVB= 25
Leave Link 801 at Wed Apr 4 10:49:20 2018, MaxMem= 805306368 cpu: 1.0 elap: 0.2
(Enter /software/Gaussian16/g16_sse4/g16/l914.exe)
RHF ground state
Keep R1, R2, and R3 ints in memory in symmetry-blocked form, NReq=11791761.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
MDV= 805306368 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T
Making orbital integer symmetry assigments:
Orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
20 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 2000 roots to seek: 20 dimension of matrix: 1250
Iteration 1 Dimension 20 NMult 0 NNew 20
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20 JSym2X=-1.
New state 1 was old state 2
New state 2 was old state 1
New state 3 was old state 4
New state 4 was old state 3
New state 5 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : 5.352711065082152
Root 2 : 5.877801319829098
Root 3 : 6.247689476223817
Root 4 : 7.151315399779798
Root 5 : 7.422316875618248
Root 6 : 7.630357163916529
Root 7 : 7.700687257637269
Root 8 : 7.878699621175850
Root 9 : 8.123558171152549
Root 10 : 8.355092815864163
Root 11 : 8.454736657617930
Root 12 : 8.786280490693009
Root 13 : 8.880003861916885
Root 14 : 8.961093494572520
Root 15 : 9.111147541356836
Root 16 : 9.285260082523589
Root 17 : 9.710487591220829
Root 18 : 10.623226970241480
Root 19 : 11.276809076908600
Root 20 : 11.849353329797420
Iteration 2 Dimension 30 NMult 20 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X=-1.
Root 1 not converged, maximum delta is 0.177149261014065
Root 2 not converged, maximum delta is 0.151701902286697
Root 3 not converged, maximum delta is 0.050376090117689
Root 4 not converged, maximum delta is 0.101430386646348
Root 5 not converged, maximum delta is 0.047085520724515
Excitation Energies [eV] at current iteration:
Root 1 : 5.337024180065624 Change is -0.015686885016529
Root 2 : 5.386507952193271 Change is -0.491293367635827
Root 3 : 6.218061675778404 Change is -0.029627800445413
Root 4 : 6.778871524712553 Change is -0.372443875067245
Root 5 : 7.417273273932258 Change is -0.005043601685990
Iteration 3 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X=-1.
Root 1 not converged, maximum delta is 0.055833895670505
Root 2 not converged, maximum delta is 0.048907616279799
Root 3 not converged, maximum delta is 0.008985397612624
Root 4 not converged, maximum delta is 0.005969356234590
Root 5 not converged, maximum delta is 0.099991835249158
Excitation Energies [eV] at current iteration:
Root 1 : 5.335219825926877 Change is -0.001804354138748
Root 2 : 5.375235104539226 Change is -0.011272847654045
Root 3 : 6.215235029990763 Change is -0.002826645787640
Root 4 : 6.773243790859896 Change is -0.005627733852657
Root 5 : 7.414011023004681 Change is -0.003262250927577
Iteration 4 Dimension 50 NMult 40 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X=-1.
Root 1 not converged, maximum delta is 0.003735569536044
Root 2 not converged, maximum delta is 0.003149028158504
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.048727488093883
Excitation Energies [eV] at current iteration:
Root 1 : 5.335102334368093 Change is -0.000117491558783
Root 2 : 5.374638883714751 Change is -0.000596220824475
Root 3 : 6.215154055931680 Change is -0.000080974059084
Root 4 : 6.773155311468752 Change is -0.000088479391144
Root 5 : 7.412549377219491 Change is -0.001461645785190
Iteration 5 Dimension 56 NMult 50 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X=-1.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.004187377881441
Excitation Energies [eV] at current iteration:
Root 1 : 5.335100083352854 Change is -0.000002251015239
Root 2 : 5.374627734795044 Change is -0.000011148919708
Root 3 : 6.215153542273579 Change is -0.000000513658101
Root 4 : 6.773154911416974 Change is -0.000000400051779
Root 5 : 7.412444082223189 Change is -0.000105294996303
Iteration 6 Dimension 58 NMult 56 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X=-1.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.335100083352870 Change is 0.000000000000016
Root 2 : 5.374627734795135 Change is 0.000000000000091
Root 3 : 6.215153464504292 Change is -0.000000077769287
Root 4 : 6.773154911416974 Change is 0.000000000000000
Root 5 : 7.412437502904981 Change is -0.000006579318208
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.1090 -1.1375 0.0000 1.3058 0.1707
2 0.0386 2.2686 0.0000 5.1481 0.6779
3 0.0000 -0.0000 0.0000 0.0000 0.0000
4 -0.9489 0.4246 -0.0000 1.0807 0.1793
5 -0.0000 0.0000 -0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 -0.0175 0.1473 -0.0000 0.0220 0.0748
2 -0.0046 -0.2948 -0.0000 0.0869 0.2933
3 -0.0000 -0.0000 -0.0000 0.0000 0.0000
4 0.1491 -0.0595 0.0000 0.0258 0.0690
5 -0.0000 -0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 -0.0000 -0.0000
2 -0.0000 0.0000 0.0000
3 0.0000 -0.0000 0.1267
4 0.0000 -0.0000 -0.0000
5 0.0000 -0.0000 -0.5227
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
2 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
3 -0.0397 0.4532 -0.0000 -0.0768 0.0000 -0.0000
4 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
5 0.1362 -1.1402 -0.0002 0.1215 0.0000 -0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 -0.0000 0.0000 -0.0000 -0.0000 90.00
2 -0.0000 -0.0000 -0.0000 -0.0000 90.00
3 -0.0000 -0.0000 0.0000 -0.0000 90.00
4 0.0000 -0.0000 0.0000 0.0000 90.00
5 -0.0000 -0.0000 0.0000 -0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 -0.0000 -0.0000 0.0000 -0.0000
2 0.0000 -0.0000 -0.0000 -0.0000
3 -0.0000 -0.0000 -0.0000 -0.0000
4 0.0000 0.0000 -0.0000 0.0000
5 0.0000 0.0000 -0.0000 -0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 -0.0019 -0.1676 -0.0000 0.1695 0.1130
2 -0.0002 -0.6687 -0.0000 0.6689 0.4459
3 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
4 -0.1415 -0.0253 -0.0000 0.1668 0.1112
5 0.0000 -0.0000 -0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited State 1: Singlet-BU 5.3351 eV 232.39 nm f=0.1707 <S**2>=0.000
32 -> 37 -0.04468
32 -> 39 -0.01258
33 -> 38 0.01876
34 -> 36 0.48145
34 -> 37 0.03735
34 -> 39 0.02694
35 -> 36 -0.31081
35 -> 37 0.40999
35 <- 36 0.03731
35 <- 37 0.01303
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -382.112205281
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-BU 5.3746 eV 230.68 nm f=0.6779 <S**2>=0.000
21 -> 44 -0.01025
23 -> 45 -0.01117
26 -> 50 0.01328
26 -> 57 -0.01012
28 -> 40 0.01887
29 -> 51 0.01507
30 -> 42 -0.01263
30 -> 52 -0.01248
31 -> 42 0.01378
31 -> 43 -0.01070
31 -> 52 0.01207
31 -> 55 -0.01178
32 -> 37 -0.02361
32 -> 39 0.02886
33 -> 38 -0.04013
34 -> 36 0.26014
34 -> 37 -0.05980
35 -> 36 0.63204
35 -> 37 0.17412
28 <- 40 0.01189
32 <- 39 0.01388
33 <- 38 -0.02081
34 <- 37 -0.01062
35 <- 36 -0.07878
Excited State 3: Singlet-AG 6.2152 eV 199.49 nm f=0.0000 <S**2>=0.000
32 -> 38 0.02746
32 -> 40 0.01177
33 -> 36 0.56420
33 -> 39 0.04628
35 -> 38 -0.42276
35 <- 38 -0.01377
Excited State 4: Singlet-BU 6.7732 eV 183.05 nm f=0.1793 <S**2>=0.000
17 -> 46 -0.01179
19 -> 42 0.01412
22 -> 53 -0.01025
23 -> 48 -0.01458
23 -> 51 0.01045
25 -> 51 0.01919
26 -> 48 -0.01824
26 -> 50 0.01120
26 -> 51 0.01238
29 -> 53 0.01089
30 -> 42 -0.01859
30 -> 43 0.01211
30 -> 49 0.01311
30 -> 52 -0.01568
30 -> 54 0.01374
31 -> 46 -0.01085
31 -> 47 -0.01283
31 -> 54 -0.01343
31 -> 55 0.01377
31 -> 60 -0.01328
32 -> 37 0.14582
33 -> 38 -0.02316
34 -> 36 -0.42637
34 -> 37 -0.01765
34 -> 39 0.11818
35 -> 36 0.02943
35 -> 37 0.53278
25 <- 51 0.01042
32 <- 37 0.02932
34 <- 36 0.05519
34 <- 39 0.02884
35 <- 37 -0.05283
Excited State 5: Singlet-AG 7.4124 eV 167.27 nm f=0.0000 <S**2>=0.000
32 -> 38 0.04347
33 -> 36 -0.15362
33 -> 37 0.56083
33 -> 39 -0.03018
34 -> 38 0.34276
34 -> 40 0.01763
35 -> 38 -0.20320
33 <- 36 0.02346
35 <- 38 0.02279
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 5 LETran= 100.
Leave Link 914 at Wed Apr 4 10:49:25 2018, MaxMem= 805306368 cpu: 36.7 elap: 4.6
(Enter /software/Gaussian16/g16_sse4/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -10.02022 -10.02017 -10.00811 -10.00811 -10.00679
Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233
Alpha occ. eigenvalues -- -0.80951 -0.75398 -0.71797 -0.69979 -0.66751
Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53166 -0.51018 -0.45745
Alpha occ. eigenvalues -- -0.43936 -0.41061 -0.39795 -0.39607 -0.37397
Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29279
Alpha occ. eigenvalues -- -0.28745 -0.26354 -0.21245 -0.19505 -0.15308
Alpha virt. eigenvalues -- 0.03742 0.09037 0.11061 0.18220 0.27253
Alpha virt. eigenvalues -- 0.33223 0.34074 0.37937 0.38145 0.41097
Alpha virt. eigenvalues -- 0.41196 0.42674 0.43962 0.45274 0.47826
Alpha virt. eigenvalues -- 0.52626 0.54580 0.57601 0.59946 0.62500
Alpha virt. eigenvalues -- 0.63968 0.68283 0.71722 0.77955 0.79458
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.778685 0.488314 -0.027151 -0.009775 -0.026978 -0.024563
2 C 0.488314 4.810697 0.508964 -0.026978 -0.010504 0.387886
3 C -0.027151 0.508964 4.815051 0.488803 -0.030714 -0.025273
4 C -0.009775 -0.026978 0.488803 4.778685 0.488314 0.001331
5 C -0.026978 -0.010504 -0.030714 0.488314 4.810697 0.000032
6 H -0.024563 0.387886 -0.025273 0.001331 0.000032 0.586976
7 H 0.001335 -0.025216 0.387929 -0.025299 0.001342 -0.003828
8 H 0.001331 0.000032 0.001347 -0.024563 0.387886 0.000002
9 C 0.000016 0.000818 -0.028764 0.411854 -0.024069 -0.000015
10 C 0.000000 -0.000007 0.000680 -0.023790 -0.003966 0.000000
11 H -0.000000 -0.000000 0.000012 -0.003531 -0.000561 0.000000
12 H -0.000001 0.000022 -0.003961 -0.026065 0.001086 -0.000002
13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 -0.000000
14 C 0.411854 -0.024069 0.000749 0.000016 0.000818 -0.003039
15 H -0.026065 0.001086 -0.000017 -0.000001 0.000022 0.000019
16 C -0.023790 -0.003966 0.000015 0.000000 -0.000007 -0.000606
17 H -0.003531 -0.000561 -0.000012 -0.000000 -0.000000 0.000562
18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017
19 C 0.488803 -0.030714 -0.011069 -0.027151 0.508964 0.001347
20 H -0.025299 0.001342 0.000039 0.001335 -0.025216 -0.000034
7 8 9 10 11 12
1 C 0.001335 0.001331 0.000016 0.000000 -0.000000 -0.000001
2 C -0.025216 0.000032 0.000818 -0.000007 -0.000000 0.000022
3 C 0.387929 0.001347 -0.028764 0.000680 0.000012 -0.003961
4 C -0.025299 -0.024563 0.411854 -0.023790 -0.003531 -0.026065
5 C 0.001342 0.387886 -0.024069 -0.003966 -0.000561 0.001086
6 H -0.003828 0.000002 -0.000015 0.000000 0.000000 -0.000002
7 H 0.588887 -0.000034 -0.003902 0.000029 0.000001 0.001033
8 H -0.000034 0.586976 -0.003039 -0.000606 0.000562 0.000019
9 C -0.003902 -0.003039 4.798265 0.586090 -0.023812 0.386251
10 C 0.000029 -0.000606 0.586090 4.849821 0.385946 -0.027666
11 H 0.000001 0.000562 -0.023812 0.385946 0.586748 0.002044
12 H 0.001033 0.000019 0.386251 -0.027666 0.002044 0.595464
13 H -0.000002 -0.000017 -0.024048 0.388265 -0.023726 -0.005093
14 C -0.000014 -0.000015 0.000000 -0.000000 0.000000 -0.000000
15 H 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000
16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
17 H 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000
18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
19 C 0.000039 -0.025273 0.000749 0.000015 -0.000012 -0.000017
20 H 0.000002 -0.003828 -0.000014 0.000000 0.000002 0.000000
13 14 15 16 17 18
1 C 0.000000 0.411854 -0.026065 -0.023790 -0.003531 0.001320
2 C 0.000000 -0.024069 0.001086 -0.003966 -0.000561 0.000018
3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000
4 C 0.001320 0.000016 -0.000001 0.000000 -0.000000 0.000000
5 C 0.000018 0.000818 0.000022 -0.000007 -0.000000 0.000000
6 H -0.000000 -0.003039 0.000019 -0.000606 0.000562 -0.000017
7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 -0.000000
8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 -0.000000
9 C -0.024048 0.000000 -0.000000 -0.000000 0.000000 -0.000000
10 C 0.388265 -0.000000 0.000000 -0.000000 0.000000 0.000000
11 H -0.023726 0.000000 -0.000000 0.000000 -0.000000 0.000000
12 H -0.005093 -0.000000 0.000000 0.000000 -0.000000 -0.000000
13 H 0.583955 -0.000000 -0.000000 0.000000 0.000000 -0.000000
14 C -0.000000 4.798265 0.386251 0.586090 -0.023812 -0.024048
15 H -0.000000 0.386251 0.595464 -0.027666 0.002044 -0.005093
16 C 0.000000 0.586090 -0.027666 4.849821 0.385946 0.388265
17 H 0.000000 -0.023812 0.002044 0.385946 0.586748 -0.023726
18 H -0.000000 -0.024048 -0.005093 0.388265 -0.023726 0.583955
19 C 0.000000 -0.028764 -0.003961 0.000680 0.000012 -0.000016
20 H -0.000000 -0.003902 0.001033 0.000029 0.000001 -0.000002
19 20
1 C 0.488803 -0.025299
2 C -0.030714 0.001342
3 C -0.011069 0.000039
4 C -0.027151 0.001335
5 C 0.508964 -0.025216
6 H 0.001347 -0.000034
7 H 0.000039 0.000002
8 H -0.025273 -0.003828
9 C 0.000749 -0.000014
10 C 0.000015 0.000000
11 H -0.000012 0.000002
12 H -0.000017 0.000000
13 H 0.000000 -0.000000
14 C -0.028764 -0.003902
15 H -0.003961 0.001033
16 C 0.000680 0.000029
17 H 0.000012 0.000001
18 H -0.000016 -0.000002
19 C 4.815051 0.387929
20 H 0.387929 0.588887
Mulliken charges:
1
1 C -0.004504
2 C -0.077163
3 C -0.076614
4 C -0.004504
5 C -0.077163
6 H 0.079223
7 H 0.077694
8 H 0.079223
9 C -0.076380
10 C -0.154812
11 H 0.076327
12 H 0.076884
13 H 0.079344
14 C -0.076380
15 H 0.076884
16 C -0.154812
17 H 0.076327
18 H 0.079344
19 C -0.076614
20 H 0.077694
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.004504
2 C 0.002060
3 C 0.001080
4 C -0.004504
5 C 0.002060
9 C 0.000505
10 C 0.000859
14 C 0.000505
16 C 0.000859
19 C 0.001080
Electronic spatial extent (au): <R**2>= 1861.7945
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -50.2214 YY= -50.7163 ZZ= -58.6254
XY= 0.0592 XZ= -0.0000 YZ= -0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.9663 YY= 2.4714 ZZ= -5.4377
XY= 0.0592 XZ= -0.0000 YZ= -0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000
YYZ= -0.0000 XYZ= -0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -330.0839 YYYY= -1862.0830 ZZZZ= -47.6115 XXXY= -13.8278
XXXZ= -0.0000 YYYX= -8.0698 YYYZ= -0.0000 ZZZX= -0.0000
ZZZY= -0.0000 XXYY= -367.7292 XXZZ= -72.2575 YYZZ= -367.5501
XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.8273
N-N= 4.458952146435D+02 E-N=-1.776406417193D+03 KE= 3.758473006349D+02
Symmetry AG KE= 1.814054557324D+02
Symmetry BG KE= 7.823289114860D+00
Symmetry AU KE= 4.696944385764D+00
Symmetry BU KE= 1.819216114019D+02
Leave Link 601 at Wed Apr 4 10:49:25 2018, MaxMem= 805306368 cpu: 0.2 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l9999.exe)
Electronic transition elements
1 2 3 4 5
1 -0.382112D+03 -0.382111D+03 -0.382080D+03 -0.382059D+03 -0.382036D+03
2 0.111860D+01 -0.215492D+01 0.000000D+00 -0.687171D+00 0.000000D+00
3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
4 0.233579D+00 -0.710238D+00 0.000000D+00 0.780039D+00 0.000000D+00
5 -0.145872D+00 0.280111D+00 0.000000D+00 0.101061D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 -0.270184D-01 0.919054D-01 0.000000D+00 -0.124766D+00 0.000000D+00
8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.126664D+00 0.000000D+00 -0.522680D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.453294D+00 0.000000D+00 -0.109661D+01
12 0.000000D+00 0.000000D+00 -0.116711D-04 0.000000D+00 -0.191151D-03
13 0.000000D+00 0.000000D+00 -0.398078D-01 0.000000D+00 0.926409D-01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.763999D-01 0.000000D+00 -0.261739D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
Test job not archived.
1\1\GINC-QNODE4205\SP\RB3LYP TD-FC\STO-3G\C10H10\ASR731\04-Apr-2018\0\
\#p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2)\\T
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.038369764\H,0,1.2651436192,0.,3.2023768764\H,0,3.3102065059,0.,-0.632
6474946\C,0,3.7521118658,0.,2.1312678481\C,0,4.9873358742,0.,1.6008975
806\H,0,5.1666218259,0.,0.5196515525\H,0,3.6423310639,0.,3.2262049273\
H,0,5.8793519852,0.,2.2381007064\C,0,-1.3706850098,0.,-0.7255455787\H,
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,-2.78519497,0.,0.8860707169\H,0,-3.4979251292,0.,-0.832378437\C,0,1.1
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64L-G16RevA.03\State=1-AG\HF=-382.3082666\RMSD=1.870e-09\PG=C02H [SGH(
C10H10)]\\@
THE CAUTIOUS SELDOM ERR...CONFUCIUS
Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds.
Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds.
File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 16 Scr= 1
Normal termination of Gaussian 16 at Wed Apr 4 10:49:25 2018.
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