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************************************************************
This is node12.cluster of cluster Pinconning.
Date: Mon May 4 16:54:43 PDT 2020
************************************************************
Set GAUSS_MDEF to "32GB".
Set GAUSS_PDEF to "12".
Entering Gaussian System, Link 0=gdv
Initial command:
/opt/gaussian/gdv-20191001-j04+/gdv/l1.exe "/tmp/720712.1.allnodes.q/Gau-8867.inp" -scrdir="/tmp/720712.1.allnodes.q/"
Default is to use a total of 12 processors:
12 via shared-memory
1 via Linda
Entering Link 1 = /opt/gaussian/gdv-20191001-j04+/gdv/l1.exe PID= 8868.
Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved.
This is the private, development version of
the Gaussian(R) DV system of programs. It is based on
the Gaussian(R) 16 system (copyright 2016, Gaussian, Inc.),
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 Development Version, Revision J.04+,
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, 2019.
*******************************************
Gaussian DV: ES64L-GDVRevJ.04+ 11-Sep-2019
4-May-2020
*******************************************
%chk=butene
------------------------------------------------------------------
#P ub3lyp def2tzvp pop=orbitals=20 integral=superfinegrid opt freq
------------------------------------------------------------------
1/18=20,19=15,26=5,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=44,7=101,11=2,25=1,30=1,71=1,74=-5,75=-7,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1,96=20/1;
7//1,2,3,16;
1/18=20,19=15,26=5/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=44,7=101,11=2,25=1,30=1,71=1,74=-5,75=-7,116=2/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15,26=5/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1,96=20/1;
99/9=1/99;
Leave Link 1 at Mon May 4 16:54:43 2020, MaxMem= 0 cpu: 0.8 elap: 0.1
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l101.exe)
-----
title
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0.59163 -1.45774 0.0429
H 0.69146 -2.5061 0.03909
H 1.43023 -0.89308 0.13864
C -0.59693 -0.84511 -0.07352
H -1.43553 -1.40977 -0.16926
C -0.74061 0.66375 -0.06803
H -1.48701 1.07329 -0.14081
H -1.14592 0.80073 1.07476
C 0.60819 1.36457 -0.02987
H 0.48859 2.41036 0.16226
H 1.28735 0.94629 0.68336
H 0.99715 1.22546 -1.01691
ITRead= 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
NAtoms= 12 NQM= 12 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 1 1 12 1 12 1 1 12 1
AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 0 1 1 0 1 0 1 1 0 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Atom 11 12
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Mon May 4 16:54:44 2020, MaxMem= 4294967296 cpu: 5.0 elap: 0.5
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0531 estimate D2E/DX2 !
! R2 R(1,3) 1.0155 estimate D2E/DX2 !
! R3 R(1,4) 1.3422 estimate D2E/DX2 !
! R4 R(4,5) 1.0155 estimate D2E/DX2 !
! R5 R(4,6) 1.5157 estimate D2E/DX2 !
! R6 R(6,7) 0.8545 estimate D2E/DX2 !
! R7 R(6,8) 1.2203 estimate D2E/DX2 !
! R8 R(6,9) 1.5205 estimate D2E/DX2 !
! R9 R(9,10) 1.07 estimate D2E/DX2 !
! R10 R(9,11) 1.07 estimate D2E/DX2 !
! R11 R(9,12) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 118.3976 estimate D2E/DX2 !
! A2 A(2,1,4) 122.5478 estimate D2E/DX2 !
! A3 A(3,1,4) 119.0546 estimate D2E/DX2 !
! A4 A(1,4,5) 119.0546 estimate D2E/DX2 !
! A5 A(1,4,6) 122.5478 estimate D2E/DX2 !
! A6 A(5,4,6) 118.3976 estimate D2E/DX2 !
! A7 A(4,6,7) 124.0305 estimate D2E/DX2 !
! A8 A(4,6,8) 98.4316 estimate D2E/DX2 !
! A9 A(4,6,9) 112.0142 estimate D2E/DX2 !
! A10 A(7,6,8) 74.6817 estimate D2E/DX2 !
! A11 A(7,6,9) 123.7866 estimate D2E/DX2 !
! A12 A(8,6,9) 102.6736 estimate D2E/DX2 !
! A13 A(6,9,10) 110.845 estimate D2E/DX2 !
! A14 A(6,9,11) 113.5539 estimate D2E/DX2 !
! A15 A(6,9,12) 103.8505 estimate D2E/DX2 !
! A16 A(10,9,11) 109.4712 estimate D2E/DX2 !
! A17 A(10,9,12) 109.4712 estimate D2E/DX2 !
! A18 A(11,9,12) 109.4712 estimate D2E/DX2 !
! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 !
! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 !
! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 !
! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 !
! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 !
! D6 D(1,4,6,8) -102.8359 estimate D2E/DX2 !
! D7 D(1,4,6,9) 4.5717 estimate D2E/DX2 !
! D8 D(5,4,6,7) 0.0 estimate D2E/DX2 !
! D9 D(5,4,6,8) 77.1641 estimate D2E/DX2 !
! D10 D(5,4,6,9) -175.4283 estimate D2E/DX2 !
! D11 D(4,6,9,10) -169.119 estimate D2E/DX2 !
! D12 D(4,6,9,11) -45.4025 estimate D2E/DX2 !
! D13 D(4,6,9,12) 73.4138 estimate D2E/DX2 !
! D14 D(7,6,9,10) 15.4396 estimate D2E/DX2 !
! D15 D(7,6,9,11) 139.1562 estimate D2E/DX2 !
! D16 D(7,6,9,12) -102.0276 estimate D2E/DX2 !
! D17 D(8,6,9,10) -64.4621 estimate D2E/DX2 !
! D18 D(8,6,9,11) 59.2544 estimate D2E/DX2 !
! D19 D(8,6,9,12) 178.0706 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 58 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon May 4 16:54:44 2020, MaxMem= 4294967296 cpu: 0.1 elap: 0.0
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.591633 -1.457737 0.042900
2 1 0 0.691465 -2.506097 0.039087
3 1 0 1.430232 -0.893077 0.138636
4 6 0 -0.596929 -0.845108 -0.073522
5 1 0 -1.435528 -1.409767 -0.169258
6 6 0 -0.740614 0.663747 -0.068034
7 1 0 -1.487007 1.073294 -0.140807
8 1 0 -1.145923 0.800728 1.074765
9 6 0 0.608189 1.364566 -0.029866
10 1 0 0.488588 2.410359 0.162261
11 1 0 1.287349 0.946287 0.683356
12 1 0 0.997148 1.225461 -1.016912
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.053110 0.000000
3 H 1.015506 1.776941 0.000000
4 C 1.342218 2.105119 2.038797 0.000000
5 H 2.038797 2.401967 2.928198 1.015506 0.000000
6 C 2.507565 3.479977 2.679363 1.515691 2.189203
7 H 3.280337 4.194061 3.529163 2.115900 2.483758
8 H 3.030596 3.922209 3.222094 2.080561 2.552989
9 C 2.823289 3.872173 2.408548 2.517316 3.448642
10 H 3.871309 4.922182 3.435105 3.439769 4.290162
11 H 2.583318 3.562179 1.923642 2.707852 3.700269
12 H 2.913279 3.890129 2.451746 2.778187 3.685221
6 7 8 9 10
6 C 0.000000
7 H 0.854475 0.000000
8 H 1.220258 1.291605 0.000000
9 C 1.520485 2.118253 2.148263 0.000000
10 H 2.148168 2.404697 2.468846 1.070000 0.000000
11 H 2.181065 2.896968 2.468846 1.070000 1.747303
12 H 2.058084 2.638512 3.024610 1.070000 1.747303
11 12
11 H 0.000000
12 H 1.747303 0.000000
Stoichiometry C4H8
Framework group C1[X(C4H8)]
Deg. of freedom 30
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 -1.457737 -0.591633 0.042900
2 1 0 -2.506097 -0.691465 0.039087
3 1 0 -0.893077 -1.430232 0.138636
4 6 0 -0.845108 0.596929 -0.073522
5 1 0 -1.409767 1.435528 -0.169258
6 6 0 0.663747 0.740614 -0.068034
7 1 0 1.073294 1.487007 -0.140807
8 1 0 0.800728 1.145923 1.074765
9 6 0 1.364566 -0.608189 -0.029866
10 1 0 2.410359 -0.488588 0.162261
11 1 0 0.946287 -1.287349 0.683356
12 1 0 1.225461 -0.997148 -1.016912
---------------------------------------------------------------------
Rotational constants (GHZ): 15.0939841 6.0327388 4.5343570
Leave Link 202 at Mon May 4 16:54:44 2020, MaxMem= 4294967296 cpu: 0.1 elap: 0.0
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 192 symmetry adapted cartesian basis functions of A symmetry.
There are 172 symmetry adapted basis functions of A symmetry.
172 basis functions, 268 primitive gaussians, 192 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 121.4607892816 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 1.000000 0.000000
ScaDFX= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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 May 4 16:54:44 2020, MaxMem= 4294967296 cpu: 0.9 elap: 0.1
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/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
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 2926 NPrTT= 8368 LenC2= 2918 LenP2D= 7270.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 172 RedAO= T EigKep= 1.57D-04 NBF= 172
NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 192 192 192 192 192 MxSgAt= 12 MxSgA2= 12 SizInc= 0.000.
Leave Link 302 at Mon May 4 16:54:44 2020, MaxMem= 4294967296 cpu: 3.5 elap: 0.3
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon May 4 16:54:44 2020, MaxMem= 4294967296 cpu: 0.4 elap: 0.1
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l401.exe)
ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011
ScaDFX= 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
ScaDFX= 1.000000 1.000000 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= -157.276584328135
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
Leave Link 401 at Mon May 4 16:54:46 2020, MaxMem= 4294967296 cpu: 21.6 elap: 1.8
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l502.exe)
Keep R1 and R2 ints in memory in canonical form, NReq=233699348.
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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 4294967296 LenX= 4073519206 LenY= 4073481901
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -156.947986630386
DIIS: error= 2.57D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -156.947986630386 IErMin= 1 ErrMin= 2.57D-02
ErrMax= 2.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-01 BMatP= 8.72D-01
IDIUse=3 WtCom= 7.43D-01 WtEn= 2.57D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.244 Goal= None Shift= 0.000
Gap= 0.244 Goal= None Shift= 0.000
GapD= 0.244 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.71D-03 MaxDP=1.82D-01 OVMax= 2.53D-01
Cycle 2 Pass 0 IDiag 1:
E= -157.043151476826 Delta-E= -0.095164846440 Rises=F Damp=T
DIIS: error= 7.36D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -157.043151476826 IErMin= 2 ErrMin= 7.36D-03
ErrMax= 7.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-02 BMatP= 8.72D-01
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.36D-02
Coeff-Com: 0.653D-01 0.935D+00
Coeff-En: 0.149D+00 0.851D+00
Coeff: 0.714D-01 0.929D+00
Gap= 0.262 Goal= None Shift= 0.000
Gap= 0.262 Goal= None Shift= 0.000
RMSDP=1.16D-03 MaxDP=4.84D-02 DE=-9.52D-02 OVMax= 1.56D-01
Cycle 3 Pass 0 IDiag 1:
E= -157.167911040416 Delta-E= -0.124759563590 Rises=F Damp=F
DIIS: error= 5.43D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -157.167911040416 IErMin= 3 ErrMin= 5.43D-03
ErrMax= 5.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 3.99D-02
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02
Coeff-Com: -0.199D-01 0.306D+00 0.714D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.188D-01 0.289D+00 0.730D+00
Gap= 0.244 Goal= None Shift= 0.000
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=3.49D-04 MaxDP=8.45D-03 DE=-1.25D-01 OVMax= 1.82D-02
Cycle 4 Pass 0 IDiag 1:
E= -157.170379680844 Delta-E= -0.002468640428 Rises=F Damp=F
DIIS: error= 1.18D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -157.170379680844 IErMin= 4 ErrMin= 1.18D-03
ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-04 BMatP= 1.05D-02
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02
Coeff-Com: -0.958D-02 0.478D-01 0.263D+00 0.698D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.947D-02 0.473D-01 0.260D+00 0.702D+00
Gap= 0.245 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=1.07D-04 MaxDP=2.53D-03 DE=-2.47D-03 OVMax= 6.50D-03
Cycle 5 Pass 0 IDiag 1:
E= -157.170572949158 Delta-E= -0.000193268314 Rises=F Damp=F
DIIS: error= 3.79D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -157.170572949158 IErMin= 5 ErrMin= 3.79D-04
ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 8.73D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03
Coeff-Com: -0.372D-02 0.824D-02 0.944D-01 0.364D+00 0.537D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.162D-01 0.984D+00
Coeff: -0.371D-02 0.820D-02 0.941D-01 0.363D+00 0.539D+00
Gap= 0.245 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=2.75D-05 MaxDP=8.13D-04 DE=-1.93D-04 OVMax= 2.41D-03
Cycle 6 Pass 0 IDiag 1:
E= -157.170604014747 Delta-E= -0.000031065590 Rises=F Damp=F
DIIS: error= 1.03D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -157.170604014747 IErMin= 6 ErrMin= 1.03D-04
ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-06 BMatP= 1.37D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
Coeff-Com: -0.106D-02 0.393D-03 0.308D-01 0.144D+00 0.279D+00 0.548D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.106D-02 0.392D-03 0.307D-01 0.143D+00 0.278D+00 0.548D+00
Gap= 0.245 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=7.35D-06 MaxDP=2.49D-04 DE=-3.11D-05 OVMax= 8.78D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -157.170604876759 Delta-E= -0.000000862011 Rises=F Damp=F
DIIS: error= 4.31D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -157.170604876759 IErMin= 1 ErrMin= 4.31D-05
ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.29D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.245 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=7.35D-06 MaxDP=2.49D-04 DE=-8.62D-07 OVMax= 8.27D-04
Cycle 8 Pass 1 IDiag 1:
E= -157.170604088219 Delta-E= 0.000000788540 Rises=F Damp=F
DIIS: error= 6.92D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -157.170604876759 IErMin= 1 ErrMin= 4.31D-05
ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-06 BMatP= 1.29D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.648D+00 0.352D+00
Coeff: 0.648D+00 0.352D+00
Gap= 0.245 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=4.06D-06 MaxDP=1.38D-04 DE= 7.89D-07 OVMax= 5.51D-04
Cycle 9 Pass 1 IDiag 1:
E= -157.170605220587 Delta-E= -0.000001132368 Rises=F Damp=F
DIIS: error= 4.21D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -157.170605220587 IErMin= 3 ErrMin= 4.21D-06
ErrMax= 4.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 1.29D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.328D+00 0.181D+00 0.491D+00
Coeff: 0.328D+00 0.181D+00 0.491D+00
Gap= 0.245 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=3.51D-07 MaxDP=1.02D-05 DE=-1.13D-06 OVMax= 2.65D-05
Cycle 10 Pass 1 IDiag 1:
E= -157.170605225767 Delta-E= -0.000000005180 Rises=F Damp=F
DIIS: error= 9.49D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -157.170605225767 IErMin= 4 ErrMin= 9.49D-07
ErrMax= 9.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-10 BMatP= 2.24D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.943D-01 0.509D-01 0.211D+00 0.643D+00
Coeff: 0.943D-01 0.509D-01 0.211D+00 0.643D+00
Gap= 0.245 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=8.16D-08 MaxDP=1.51D-06 DE=-5.18D-09 OVMax= 5.12D-06
Cycle 11 Pass 1 IDiag 1:
E= -157.170605225957 Delta-E= -0.000000000191 Rises=F Damp=F
DIIS: error= 2.64D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -157.170605225957 IErMin= 5 ErrMin= 2.64D-07
ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 8.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.281D-02-0.220D-02 0.165D-01 0.169D+00 0.820D+00
Coeff: -0.281D-02-0.220D-02 0.165D-01 0.169D+00 0.820D+00
Gap= 0.245 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=1.82D-08 MaxDP=3.11D-07 DE=-1.91D-10 OVMax= 7.53D-07
Cycle 12 Pass 1 IDiag 1:
E= -157.170605225963 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 4.38D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -157.170605225963 IErMin= 6 ErrMin= 4.38D-08
ErrMax= 4.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.26D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.359D-02-0.220D-02 0.667D-03 0.388D-01 0.297D+00 0.669D+00
Coeff: -0.359D-02-0.220D-02 0.667D-03 0.388D-01 0.297D+00 0.669D+00
Gap= 0.245 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=3.98D-09 MaxDP=7.46D-08 DE=-5.29D-12 OVMax= 1.66D-07
SCF Done: E(UB3LYP) = -157.170605226 A.U. after 12 cycles
NFock= 12 Conv=0.40D-08 -V/T= 2.0010
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
<L.S>= 0.000000000000E+00
KE= 1.570111767809D+02 PE=-6.067995985445D+02 EE= 1.711570272560D+02
Annihilation of the first spin contaminant:
S**2 before annihilation -0.0000, after 0.0000
Leave Link 502 at Mon May 4 16:55:16 2020, MaxMem= 4294967296 cpu: 322.5 elap: 29.5
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (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)
Beta Orbitals:
Occupied (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.17223 -10.16455 -10.15844 -10.14532 -0.81643
Alpha occ. eigenvalues -- -0.73287 -0.66850 -0.57108 -0.50241 -0.43955
Alpha occ. eigenvalues -- -0.42781 -0.40463 -0.38115 -0.34767 -0.32870
Alpha occ. eigenvalues -- -0.24438
Alpha virt. eigenvalues -- 0.00028 0.03967 0.06381 0.08458 0.09997
Alpha virt. eigenvalues -- 0.11318 0.12265 0.13307 0.15929 0.17413
Alpha virt. eigenvalues -- 0.20162 0.20763 0.21341 0.22718 0.23172
Alpha virt. eigenvalues -- 0.24247 0.27831 0.32473 0.33141 0.35206
Alpha virt. eigenvalues -- 0.37775 0.38543 0.40652 0.42321 0.42888
Alpha virt. eigenvalues -- 0.44360 0.45117 0.47725 0.48022 0.50396
Alpha virt. eigenvalues -- 0.53394 0.56208 0.57164 0.61286 0.64065
Alpha virt. eigenvalues -- 0.65982 0.68152 0.72042 0.76030 0.77886
Alpha virt. eigenvalues -- 0.81784 0.86905 0.91284 0.93483 0.96012
Alpha virt. eigenvalues -- 1.00078 1.02928 1.06240 1.08130 1.11998
Alpha virt. eigenvalues -- 1.13156 1.14947 1.20555 1.23874 1.27659
Alpha virt. eigenvalues -- 1.35577 1.42302 1.45855 1.48442 1.49177
Alpha virt. eigenvalues -- 1.50556 1.52941 1.56819 1.59782 1.60417
Alpha virt. eigenvalues -- 1.62516 1.65129 1.70840 1.73488 1.76525
Alpha virt. eigenvalues -- 1.78142 1.81310 1.85123 1.87130 1.93171
Alpha virt. eigenvalues -- 1.95019 1.99812 2.02829 2.10727 2.11703
Alpha virt. eigenvalues -- 2.13142 2.25225 2.27309 2.30983 2.32419
Alpha virt. eigenvalues -- 2.39018 2.40356 2.42920 2.46036 2.48579
Alpha virt. eigenvalues -- 2.49949 2.54456 2.54960 2.57612 2.63735
Alpha virt. eigenvalues -- 2.66780 2.67585 2.70048 2.75258 2.77821
Alpha virt. eigenvalues -- 2.82121 2.82564 2.85997 2.87505 2.93366
Alpha virt. eigenvalues -- 2.97054 3.02178 3.02453 3.06348 3.10141
Alpha virt. eigenvalues -- 3.11576 3.11908 3.14296 3.16225 3.20902
Alpha virt. eigenvalues -- 3.22863 3.24825 3.27041 3.28742 3.35560
Alpha virt. eigenvalues -- 3.36561 3.41126 3.45712 3.46743 3.50448
Alpha virt. eigenvalues -- 3.51514 3.54319 3.55369 3.62583 3.67688
Alpha virt. eigenvalues -- 3.73646 3.80566 3.89231 3.90883 3.99448
Alpha virt. eigenvalues -- 4.04873 4.06389 4.11716 4.17282 4.26228
Alpha virt. eigenvalues -- 4.30838 4.38629 4.39536 4.47484 4.54041
Alpha virt. eigenvalues -- 4.62090 4.68688 4.79766 4.90923 4.94200
Alpha virt. eigenvalues -- 5.14358 5.33376 22.18428 22.39092 22.63541
Alpha virt. eigenvalues -- 22.82964
Beta occ. eigenvalues -- -10.17223 -10.16455 -10.15844 -10.14532 -0.81643
Beta occ. eigenvalues -- -0.73287 -0.66850 -0.57108 -0.50241 -0.43955
Beta occ. eigenvalues -- -0.42781 -0.40463 -0.38115 -0.34767 -0.32870
Beta occ. eigenvalues -- -0.24438
Beta virt. eigenvalues -- 0.00028 0.03967 0.06381 0.08458 0.09997
Beta virt. eigenvalues -- 0.11318 0.12265 0.13307 0.15929 0.17413
Beta virt. eigenvalues -- 0.20162 0.20763 0.21341 0.22718 0.23172
Beta virt. eigenvalues -- 0.24247 0.27831 0.32473 0.33141 0.35206
Beta virt. eigenvalues -- 0.37775 0.38543 0.40652 0.42321 0.42888
Beta virt. eigenvalues -- 0.44360 0.45117 0.47725 0.48022 0.50396
Beta virt. eigenvalues -- 0.53394 0.56208 0.57164 0.61286 0.64065
Beta virt. eigenvalues -- 0.65982 0.68152 0.72042 0.76030 0.77886
Beta virt. eigenvalues -- 0.81784 0.86905 0.91284 0.93483 0.96012
Beta virt. eigenvalues -- 1.00078 1.02928 1.06240 1.08130 1.11998
Beta virt. eigenvalues -- 1.13156 1.14947 1.20555 1.23874 1.27659
Beta virt. eigenvalues -- 1.35577 1.42302 1.45855 1.48442 1.49177
Beta virt. eigenvalues -- 1.50556 1.52941 1.56819 1.59782 1.60417
Beta virt. eigenvalues -- 1.62516 1.65129 1.70840 1.73488 1.76525
Beta virt. eigenvalues -- 1.78142 1.81310 1.85123 1.87130 1.93171
Beta virt. eigenvalues -- 1.95019 1.99812 2.02829 2.10727 2.11703
Beta virt. eigenvalues -- 2.13142 2.25225 2.27309 2.30983 2.32419
Beta virt. eigenvalues -- 2.39018 2.40356 2.42920 2.46036 2.48579
Beta virt. eigenvalues -- 2.49949 2.54456 2.54960 2.57612 2.63735
Beta virt. eigenvalues -- 2.66780 2.67585 2.70048 2.75258 2.77821
Beta virt. eigenvalues -- 2.82121 2.82564 2.85997 2.87505 2.93366
Beta virt. eigenvalues -- 2.97054 3.02178 3.02453 3.06348 3.10141
Beta virt. eigenvalues -- 3.11576 3.11908 3.14296 3.16225 3.20902
Beta virt. eigenvalues -- 3.22863 3.24825 3.27041 3.28742 3.35560
Beta virt. eigenvalues -- 3.36561 3.41126 3.45712 3.46743 3.50448
Beta virt. eigenvalues -- 3.51514 3.54319 3.55369 3.62583 3.67688
Beta virt. eigenvalues -- 3.73646 3.80566 3.89231 3.90883 3.99448
Beta virt. eigenvalues -- 4.04873 4.06389 4.11716 4.17282 4.26228
Beta virt. eigenvalues -- 4.30838 4.38629 4.39536 4.47484 4.54041
Beta virt. eigenvalues -- 4.62090 4.68688 4.79766 4.90923 4.94200
Beta virt. eigenvalues -- 5.14358 5.33376 22.18428 22.39092 22.63541
Beta virt. eigenvalues -- 22.82964
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.945078 0.423451 0.438132 0.585461 -0.034237 -0.036353
2 H 0.423451 0.537011 -0.029020 -0.040798 -0.007588 0.007760
3 H 0.438132 -0.029020 0.552088 -0.057538 0.006400 -0.008702
4 C 0.585461 -0.040798 -0.057538 4.985654 0.420204 0.290381
5 H -0.034237 -0.007588 0.006400 0.420204 0.551197 -0.051687
6 C -0.036353 0.007760 -0.008702 0.290381 -0.051687 5.077319
7 H 0.002480 0.000073 -0.000471 -0.038392 -0.001152 0.494829
8 H -0.020609 -0.000512 0.000810 -0.016405 0.003528 0.259026
9 C -0.013470 -0.000263 -0.001252 -0.049900 0.005342 0.280387
10 H 0.000199 -0.000018 0.000656 0.009842 -0.000172 -0.043386
11 H -0.003711 0.000637 -0.003990 -0.003286 -0.000195 -0.024608
12 H -0.000886 -0.000156 -0.001082 0.006105 0.000104 -0.082158
7 8 9 10 11 12
1 C 0.002480 -0.020609 -0.013470 0.000199 -0.003711 -0.000886
2 H 0.000073 -0.000512 -0.000263 -0.000018 0.000637 -0.000156
3 H -0.000471 0.000810 -0.001252 0.000656 -0.003990 -0.001082
4 C -0.038392 -0.016405 -0.049900 0.009842 -0.003286 0.006105
5 H -0.001152 0.003528 0.005342 -0.000172 -0.000195 0.000104
6 C 0.494829 0.259026 0.280387 -0.043386 -0.024608 -0.082158
7 H 0.498888 -0.080698 -0.015635 -0.005971 0.005983 -0.007508
8 H -0.080698 0.824368 -0.021522 -0.000629 -0.023439 0.015791
9 C -0.015635 -0.021522 4.879252 0.409056 0.424662 0.430964
10 H -0.005971 -0.000629 0.409056 0.569726 -0.027343 -0.019704
11 H 0.005983 -0.023439 0.424662 -0.027343 0.580330 -0.041131
12 H -0.007508 0.015791 0.430964 -0.019704 -0.041131 0.585718
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
2 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
3 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
4 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
5 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
6 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
7 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
8 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
10 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
11 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
7 8 9 10 11 12
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
2 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
6 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
7 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
8 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
9 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
11 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
12 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.285535 -0.000000
2 H 0.109423 0.000000
3 H 0.103969 0.000000
4 C -0.091328 0.000000
5 H 0.108256 0.000000
6 C -0.162806 -0.000000
7 H 0.147574 0.000000
8 H 0.060291 0.000000
9 C -0.327621 0.000000
10 H 0.107744 -0.000000
11 H 0.116091 -0.000000
12 H 0.113942 -0.000000
Sum of Mulliken charges = -0.00000 -0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C -0.072144 0.000000
4 C 0.016928 0.000000
6 C 0.045059 -0.000000
9 C 0.010156 0.000000
Electronic spatial extent (au): <R**2>= 322.2763
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.5657 Y= 0.4647 Z= 0.2349 Tot= 0.7688
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -26.1439 YY= -25.3222 ZZ= -29.0071
XY= 0.3558 XZ= 0.3107 YZ= -0.1367
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6805 YY= 1.5022 ZZ= -2.1827
XY= 0.3558 XZ= 0.3107 YZ= -0.1367
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.9550 YYY= 2.8589 ZZZ= -0.5790 XYY= -0.1746
XXY= 1.6456 XXZ= 0.3788 XZZ= 2.4991 YZZ= -0.2742
YYZ= 0.8659 XYZ= 0.5870
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -263.0373 YYYY= -124.4024 ZZZZ= -48.5051 XXXY= 3.6876
XXXZ= 1.6001 YYYX= 1.4755 YYYZ= -1.6080 ZZZX= -0.7873
ZZZY= -0.5268 XXYY= -66.5474 XXZZ= -59.2884 YYZZ= -30.2024
XXYZ= -0.7501 YYXZ= 0.8292 ZZXY= -0.8645
N-N= 1.214607892816D+02 E-N=-6.067996056352D+02 KE= 1.570111767809D+02
Atomic contributions to Alpha molecular orbitals:
Alpha occ 1 OE=-10.172 is C4-s=1.0049
Alpha occ 2 OE=-10.165 is C6-s=1.0049
Alpha occ 3 OE=-10.158 is C9-s=1.0047
Alpha occ 4 OE=-10.145 is C1-s=1.0074
Alpha occ 5 OE=-0.816 is C6-s=0.3067 C4-s=0.2219 C9-s=0.1427 C1-s=0.1000
Alpha occ 6 OE=-0.733 is C1-s=0.2957 C4-s=0.1684 C9-s=0.1487
Alpha occ 7 OE=-0.668 is C9-s=0.3107 C6-s=0.1076 C6-p=0.1057 H7-s=0.1028
Alpha occ 8 OE=-0.571 is C4-s=0.1886 C1-s=0.1661 H5-s=0.1125
Alpha occ 9 OE=-0.502 is C4-p=0.2244 C1-p=0.1624 C6-p=0.1624 C9-p=0.1122
Alpha occ 10 OE=-0.440 is C9-p=0.3862 H11-s=0.1732 C6-p=0.1611 H12-s=0.1067
Alpha occ 11 OE=-0.428 is C4-p=0.2371 C1-p=0.2158 C9-p=0.1671 C6-p=0.1127
Alpha occ 12 OE=-0.405 is C1-p=0.2637 C6-p=0.1771 H2-s=0.1763 C9-p=0.1467
Alpha occ 13 OE=-0.381 is C9-p=0.3342 H10-s=0.1746 C1-p=0.1118
Alpha occ 14 OE=-0.348 is C6-p=0.2398 C9-p=0.1871 C4-p=0.1858 H5-s=0.1136
Alpha occ 15 OE=-0.329 is C6-p=0.2380 C4-p=0.1818 H8-s=0.1680 C9-p=0.1210
Alpha occ 16 OE=-0.244 is C1-p=0.4508 C4-p=0.2659 H8-s=0.1201
Alpha vir 17 OE=0.000 is H8-s=0.3688 C1-p=0.3487 C4-p=0.2827 C6-s=-0.2372 H7-s=0.1139 C9-s=-0.1105
Alpha vir 18 OE=0.040 is C6-s=-1.0521 H7-s=0.6871 H8-s=0.6777 C9-s=-0.4081 C4-p=0.2651 H10-s=0.2172 H11-s=0.1641 H12-s=0.1562 C6-p=-0.1313 C1-p=0.1007
Alpha vir 19 OE=0.064 is C9-s=-1.3714 H12-s=0.5940 H11-s=0.5389 C6-s=-0.3292 C6-p=0.2829 H7-s=0.2691 C9-p=0.2690 H10-s=0.2233 H3-s=0.2226 H8-s=0.2097 H5-s=0.1989
Alpha vir 20 OE=0.085 is H5-s=0.8402 H2-s=0.7601 C1-s=-0.3570 C4-p=-0.2490 C4-s=-0.1398 C1-p=-0.1242
Alpha vir 21 OE=0.100 is H10-s=0.8551 H7-s=0.4217 C1-s=-0.3716 C9-p=-0.3192 H2-s=0.2323 C9-s=-0.2228 C6-p=-0.1715 H5-s=0.1361 C4-s=0.1221 H3-s=0.1119
Alpha vir 22 OE=0.113 is H12-s=0.7937 H5-s=0.3355 C9-p=-0.3121 C4-s=-0.2500 H2-s=0.1282 C6-s=0.1059
Alpha vir 23 OE=0.123 is H5-s=0.5406 H2-s=0.5024 C4-p=-0.3025 H7-s=0.2051 C6-s=-0.1840 H11-s=0.1466 H12-s=0.1146 C1-s=-0.1100
Alpha vir 24 OE=0.133 is H7-s=0.9341 C1-p=-0.3756 C6-s=-0.3516 H3-s=0.3413 C6-p=-0.2720 H10-s=0.2121 H2-s=0.2029 H11-s=0.1496 C4-p=0.1122
Alpha vir 25 OE=0.159 is H3-s=0.8574 H11-s=0.3488 C1-s=-0.3042 C9-p=0.1827 C9-s=-0.1805 C1-p=-0.1577
Alpha vir 26 OE=0.174 is C9-p=0.9542 C6-p=-0.3146 H7-s=0.2019
Alpha vir 27 OE=0.202 is C1-p=0.6563 C4-s=-0.2586 H7-s=0.2557 C6-s=0.2540 H5-s=0.1547 C4-p=-0.1204 C9-p=0.1173
Alpha vir 28 OE=0.208 is C6-p=0.6966 C1-p=0.3015 C4-p=-0.1315 H3-s=-0.1293 C9-p=0.1041
Alpha vir 29 OE=0.213 is C4-s=0.4576 C9-p=0.4520 C6-s=0.2511 C1-s=-0.1667 H8-s=0.1194 H11-s=-0.1021
Alpha vir 30 OE=0.227 is C1-s=0.6874 C9-p=0.4144 C4-s=-0.1982 C1-p=0.1491 C6-p=0.1310 H5-s=-0.1220 H7-s=0.1148
Alpha vir 31 OE=0.232 is C1-s=1.0428 C4-p=-0.3100 C1-p=0.2553 C9-p=0.1324
Alpha vir 32 OE=0.242 is C4-p=0.6904 C6-p=-0.4128 C9-p=0.3399 C1-p=0.2708 C4-s=0.2028 H7-s=-0.1043
Alpha vir 33 OE=0.278 is C4-p=0.4417 C9-p=0.2773 C6-p=0.2239 C1-p=0.2117 C6-s=-0.1829 H11-s=-0.1652 C4-s=0.1374 C9-s=0.1009
Alpha vir 34 OE=0.325 is C1-p=0.4102 C6-p=0.3521 H3-s=-0.1659
Alpha vir 35 OE=0.331 is C1-p=0.5119 C4-p=0.2182 C6-p=0.1546
Alpha vir 36 OE=0.352 is C1-s=0.7129 C6-p=0.4587 C4-s=0.4107 C1-p=-0.3863 C4-p=-0.2118 C4-d=0.1119
Atomic contributions to Beta molecular orbitals:
Beta occ 1 OE=-10.172 is C4-s=1.0049
Beta occ 2 OE=-10.165 is C6-s=1.0049
Beta occ 3 OE=-10.158 is C9-s=1.0047
Beta occ 4 OE=-10.145 is C1-s=1.0074
Beta occ 5 OE=-0.816 is C6-s=0.3067 C4-s=0.2219 C9-s=0.1427 C1-s=0.1000
Beta occ 6 OE=-0.733 is C1-s=0.2957 C4-s=0.1684 C9-s=0.1487
Beta occ 7 OE=-0.668 is C9-s=0.3107 C6-s=0.1076 C6-p=0.1057 H7-s=0.1028
Beta occ 8 OE=-0.571 is C4-s=0.1886 C1-s=0.1661 H5-s=0.1125
Beta occ 9 OE=-0.502 is C4-p=0.2244 C1-p=0.1624 C6-p=0.1624 C9-p=0.1122
Beta occ 10 OE=-0.440 is C9-p=0.3862 H11-s=0.1732 C6-p=0.1611 H12-s=0.1067
Beta occ 11 OE=-0.428 is C4-p=0.2371 C1-p=0.2158 C9-p=0.1671 C6-p=0.1127
Beta occ 12 OE=-0.405 is C1-p=0.2637 C6-p=0.1771 H2-s=0.1763 C9-p=0.1467
Beta occ 13 OE=-0.381 is C9-p=0.3342 H10-s=0.1746 C1-p=0.1118
Beta occ 14 OE=-0.348 is C6-p=0.2398 C9-p=0.1871 C4-p=0.1858 H5-s=0.1136
Beta occ 15 OE=-0.329 is C6-p=0.2380 C4-p=0.1818 H8-s=0.1680 C9-p=0.1210
Beta occ 16 OE=-0.244 is C1-p=0.4508 C4-p=0.2659 H8-s=0.1201
Beta vir 17 OE=0.000 is H8-s=0.3688 C1-p=0.3487 C4-p=0.2827 C6-s=-0.2372 H7-s=0.1139 C9-s=-0.1105
Beta vir 18 OE=0.040 is C6-s=-1.0521 H7-s=0.6871 H8-s=0.6777 C9-s=-0.4081 C4-p=0.2651 H10-s=0.2172 H11-s=0.1641 H12-s=0.1562 C6-p=-0.1313 C1-p=0.1007
Beta vir 19 OE=0.064 is C9-s=-1.3714 H12-s=0.5940 H11-s=0.5389 C6-s=-0.3292 C6-p=0.2829 H7-s=0.2691 C9-p=0.2690 H10-s=0.2233 H3-s=0.2226 H8-s=0.2097 H5-s=0.1989
Beta vir 20 OE=0.085 is H5-s=0.8402 H2-s=0.7601 C1-s=-0.3570 C4-p=-0.2490 C4-s=-0.1398 C1-p=-0.1242
Beta vir 21 OE=0.100 is H10-s=0.8551 H7-s=0.4217 C1-s=-0.3716 C9-p=-0.3192 H2-s=0.2323 C9-s=-0.2228 C6-p=-0.1715 H5-s=0.1361 C4-s=0.1221 H3-s=0.1119
Beta vir 22 OE=0.113 is H12-s=0.7937 H5-s=0.3355 C9-p=-0.3121 C4-s=-0.2500 H2-s=0.1282 C6-s=0.1059
Beta vir 23 OE=0.123 is H5-s=0.5406 H2-s=0.5024 C4-p=-0.3025 H7-s=0.2051 C6-s=-0.1840 H11-s=0.1466 H12-s=0.1146 C1-s=-0.1100
Beta vir 24 OE=0.133 is H7-s=0.9341 C1-p=-0.3756 C6-s=-0.3516 H3-s=0.3413 C6-p=-0.2720 H10-s=0.2121 H2-s=0.2029 H11-s=0.1496 C4-p=0.1122
Beta vir 25 OE=0.159 is H3-s=0.8574 H11-s=0.3488 C1-s=-0.3042 C9-p=0.1827 C9-s=-0.1805 C1-p=-0.1577
Beta vir 26 OE=0.174 is C9-p=0.9542 C6-p=-0.3146 H7-s=0.2019
Beta vir 27 OE=0.202 is C1-p=0.6563 C4-s=-0.2586 H7-s=0.2557 C6-s=0.2540 H5-s=0.1547 C4-p=-0.1204 C9-p=0.1173
Beta vir 28 OE=0.208 is C6-p=0.6966 C1-p=0.3015 C4-p=-0.1315 H3-s=-0.1293 C9-p=0.1041
Beta vir 29 OE=0.213 is C4-s=0.4576 C9-p=0.4520 C6-s=0.2511 C1-s=-0.1667 H8-s=0.1194 H11-s=-0.1021
Beta vir 30 OE=0.227 is C1-s=0.6874 C9-p=0.4144 C4-s=-0.1982 C1-p=0.1491 C6-p=0.1310 H5-s=-0.1220 H7-s=0.1148
Beta vir 31 OE=0.232 is C1-s=1.0428 C4-p=-0.3100 C1-p=0.2553 C9-p=0.1324
Beta vir 32 OE=0.242 is C4-p=0.6904 C6-p=-0.4128 C9-p=0.3399 C1-p=0.2708 C4-s=0.2028 H7-s=-0.1043
Beta vir 33 OE=0.278 is C4-p=0.4417 C9-p=0.2773 C6-p=0.2239 C1-p=0.2117 C6-s=-0.1829 H11-s=-0.1652 C4-s=0.1374 C9-s=0.1009
Beta vir 34 OE=0.325 is C1-p=0.4102 C6-p=0.3521 H3-s=-0.1659
Beta vir 35 OE=0.331 is C1-p=0.5119 C4-p=0.2182 C6-p=0.1546
Beta vir 36 OE=0.352 is C1-s=0.7129 C6-p=0.4587 C4-s=0.4107 C1-p=-0.3863 C4-p=-0.2118 C4-d=0.1119
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 H(1) -0.00000 -0.00000 -0.00000 -0.00000
3 H(1) -0.00000 -0.00000 -0.00000 -0.00000
4 C(13) -0.00000 -0.00000 -0.00000 -0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 C(13) -0.00000 -0.00000 -0.00000 -0.00000
7 H(1) 0.00000 0.00000 0.00000 0.00000
8 H(1) 0.00000 0.00000 0.00000 0.00000
9 C(13) -0.00000 -0.00000 -0.00000 -0.00000
10 H(1) -0.00000 -0.00000 -0.00000 -0.00000
11 H(1) -0.00000 -0.00000 -0.00000 -0.00000
12 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 Atom 0.000000 0.000000 0.000000
9 Atom 0.000000 0.000000 0.000000
10 Atom 0.000000 0.000000 0.000000
11 Atom 0.000000 0.000000 0.000000
12 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 Atom 0.000000 0.000000 0.000000
9 Atom 0.000000 0.000000 0.000000
10 Atom 0.000000 0.000000 0.000000
11 Atom 0.000000 0.000000 0.000000
12 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
9 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
12 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon May 4 16:55:16 2020, MaxMem= 4294967296 cpu: 2.4 elap: 0.2
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 2926 NPrTT= 8368 LenC2= 2918 LenP2D= 7270.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Leave Link 701 at Mon May 4 16:55:16 2020, MaxMem= 4294967296 cpu: 2.5 elap: 0.2
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Mon May 4 16:55:16 2020, MaxMem= 4294967296 cpu: 0.2 elap: 0.0
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= 2127 IOpCl= 1 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 May 4 16:55:23 2020, MaxMem= 4294967296 cpu: 87.9 elap: 7.4
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l716.exe)
Dipole = 2.22556526D-01 1.82816197D-01 9.24270485D-02
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.055574928 -0.000643526 -0.007675252
2 1 -0.000340345 -0.020819325 0.001036217
3 1 0.047412295 0.022931243 0.003461264
4 6 0.047018976 0.034349428 -0.009358057
5 1 -0.048640795 -0.029966343 -0.004911247
6 6 0.258372402 -0.162089354 0.145620299
7 1 -0.271492594 0.150198917 -0.092962670
8 1 0.026508749 -0.013237514 -0.012239070
9 6 -0.025036431 0.004511863 -0.020702419
10 1 0.000624212 0.014035791 0.001697295
11 1 0.004397671 -0.003474917 0.008464190
12 1 0.016750788 0.004203737 -0.012430550
-------------------------------------------------------------------
Cartesian Forces: Max 0.271492594 RMS 0.080818503
Leave Link 716 at Mon May 4 16:55:24 2020, MaxMem= 4294967296 cpu: 0.3 elap: 0.1
(Enter /opt/gaussian/gdv-20191001-j04+/gdv/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GSVD: received Info= 1 from GESDD.
Internal Forces: Max 0.317058898 RMS 0.048691580
Search for a local minimum.
Step number 1 out of a maximum of 58
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .48692D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00495 0.00558 0.01483 0.01947 0.02853
Eigenvalues --- 0.02853 0.05377 0.06332 0.06343 0.09898
Eigenvalues --- 0.15947 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.21687 0.22000 0.23244
Eigenvalues --- 0.30320 0.30785 0.37230 0.37230 0.37230
Eigenvalues --- 0.39449 0.45063 0.45063 0.56711 0.86124
RFO step: Lambda=-1.36631816D-01 EMin= 4.94972719D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.728
Iteration 1 RMS(Cart)= 0.08728586 RMS(Int)= 0.00597687
Iteration 2 RMS(Cart)= 0.00506708 RMS(Int)= 0.00043805
Iteration 3 RMS(Cart)= 0.00002931 RMS(Int)= 0.00043575
Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00043575
ITry= 1 IFail=0 DXMaxC= 2.40D-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 1.99009 0.02069 0.00000 0.02836 0.02836 2.01845
R2 1.91903 0.05223 0.00000 0.06475 0.06475 1.98378
R3 2.53642 -0.00848 0.00000 -0.00877 -0.00877 2.52766
R4 1.91903 0.05729 0.00000 0.07103 0.07103 1.99005
R5 2.86424 -0.00672 0.00000 -0.01101 -0.01101 2.85323
R6 1.61472 0.31706 0.00000 0.23132 0.23132 1.84605
R7 2.30595 -0.02175 0.00000 -0.04291 -0.04291 2.26304
R8 2.87330 0.00541 0.00000 0.00896 0.00896 2.88226
R9 2.02201 0.01395 0.00000 0.01996 0.01996 2.04197
R10 2.02201 0.00979 0.00000 0.01401 0.01401 2.03601