Log. File1C6H10freq
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73816/Gau-10502.inp -scrdir=/home/scan-user-1/run/73816/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10503.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
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 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
5-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3962534.cx1b/rwf
---------------------------------------
# freq b3lyp/6-31g(d) geom=connectivity
---------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
------------
react_antici
------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -0.5594 0.17824 -0.50447
C 0.5594 -0.17824 0.50447
H -0.24361 -0.16169 -1.50152
H -0.66819 1.2692 -0.56368
H 0.24361 0.16169 1.50152
H 0.66819 -1.2692 0.56368
C 1.88113 0.44562 0.14892
C 2.99807 -0.22526 -0.13503
H 1.8965 1.53687 0.1157
H 3.9234 0.28352 -0.39221
H 3.03126 -1.31311 -0.11681
C -1.88113 -0.44562 -0.14892
C -2.99807 0.22526 0.13503
H -1.8965 -1.53687 -0.1157
H -3.9234 -0.28352 0.39221
H -3.03126 1.31311 0.11681
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.559398 0.178244 -0.504470
2 6 0 0.559398 -0.178244 0.504470
3 1 0 -0.243606 -0.161687 -1.501520
4 1 0 -0.668190 1.269202 -0.563680
5 1 0 0.243606 0.161687 1.501520
6 1 0 0.668190 -1.269202 0.563680
7 6 0 1.881128 0.445619 0.148916
8 6 0 2.998072 -0.225257 -0.135032
9 1 0 1.896504 1.536871 0.115699
10 1 0 3.923404 0.283523 -0.392206
11 1 0 3.031256 -1.313105 -0.116808
12 6 0 -1.881128 -0.445619 -0.148916
13 6 0 -2.998072 0.225257 0.135032
14 1 0 -1.896504 -1.536871 -0.115699
15 1 0 -3.923404 -0.283523 0.392206
16 1 0 -3.031256 1.313105 0.116808
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.548143 0.000000
3 H 1.099721 2.160807 0.000000
4 H 1.097967 2.177847 1.762742 0.000000
5 H 2.160807 1.099721 3.059444 2.514560 0.000000
6 H 2.177847 1.097967 2.514560 3.082263 1.762742
7 C 2.540585 1.504192 2.758125 2.772202 2.142810
8 C 3.599290 2.521568 3.518495 3.982289 3.227245
9 H 2.874358 2.209211 3.174991 2.666619 2.558066
10 H 4.485443 3.511950 4.335062 4.699330 4.140284
11 H 3.907326 2.789978 3.737367 4.533641 3.544713
12 C 1.504192 2.540585 2.142810 2.140995 2.758125
13 C 2.521568 3.599290 3.227245 2.646955 3.518495
14 H 2.209211 2.874358 2.558066 3.095721 3.174991
15 H 3.511950 4.485443 4.140284 3.731098 4.335062
16 H 2.789978 3.907326 3.544713 2.459486 3.737367
6 7 8 9 10
6 H 0.000000
7 C 2.140995 0.000000
8 C 2.646955 1.333516 0.000000
9 H 3.095721 1.091866 2.093183 0.000000
10 H 3.731098 2.118957 1.086846 2.436631 0.000000
11 H 2.459486 2.118139 1.088507 3.076375 1.849593
12 C 2.772202 3.877832 4.884193 4.274435 5.855205
13 C 3.982289 4.884193 6.019106 5.067305 6.941772
14 H 2.666619 4.274435 5.067305 4.887570 6.104230
15 H 4.699330 5.855205 6.941772 6.104230 7.906278
16 H 4.533641 4.988495 6.227582 4.932838 7.048860
11 12 13 14 15
11 H 0.000000
12 C 4.988495 0.000000
13 C 6.227582 1.333516 0.000000
14 H 4.932838 1.091866 2.093183 0.000000
15 H 7.048860 2.118957 1.086846 2.436631 0.000000
16 H 6.611022 2.118139 1.088507 3.076375 1.849593
16
16 H 0.000000
Stoichiometry C6H10
Framework group CI[X(C6H10)]
Deg. of freedom 21
Full point group CI NOp 2
Largest Abelian subgroup CI NOp 2
Largest concise Abelian subgroup CI NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.559398 0.178244 -0.504470
2 6 0 0.559398 -0.178244 0.504470
3 1 0 -0.243606 -0.161687 -1.501520
4 1 0 -0.668190 1.269202 -0.563680
5 1 0 0.243606 0.161687 1.501520
6 1 0 0.668190 -1.269202 0.563680
7 6 0 1.881128 0.445619 0.148916
8 6 0 2.998072 -0.225257 -0.135032
9 1 0 1.896504 1.536871 0.115699
10 1 0 3.923404 0.283523 -0.392206
11 1 0 3.031256 -1.313105 -0.116808
12 6 0 -1.881128 -0.445619 -0.148916
13 6 0 -2.998072 0.225257 0.135032
14 1 0 -1.896504 -1.536871 -0.115699
15 1 0 -3.923404 -0.283523 0.392206
16 1 0 -3.031256 1.313105 0.116808
---------------------------------------------------------------------
Rotational constants (GHZ): 16.2705811 1.3349190 1.3145436
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of AG symmetry.
There are 55 symmetry adapted basis functions of AU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.4885473999 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 55 55
NBsUse= 110 1.00D-06 NBFU= 55 55
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
The electronic state of the initial guess is 1-AG.
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.
Keep R1 ints in memory in canonical form, NReq=19759383.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.611702734 A.U. after 13 cycles
Convg = 0.2154D-08 -V/T = 2.0103
Range of M.O.s used for correlation: 1 110
NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0
NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=1111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=19463325.
There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4.
27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+00.
AX will form 27 AO Fock derivatives at one time.
27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D+01 8.55D-01.
27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.87D-01 1.40D-01.
27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.73D-03 1.06D-02.
27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-05 4.13D-04.
21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 1.63D-05.
4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-11 5.14D-07.
1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.96D-14 2.20D-08.
Inverted reduced A of dimension 161 with in-core refinement.
Isotropic polarizability for W= 0.000000 63.29 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617
Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051
Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915
Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827
Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664
Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810
Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829
Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244
Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033
Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754
Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381
Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899
Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154
Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446
Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681
Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160
Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204
Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709
Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374
Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928
Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132
Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167
Alpha virt. eigenvalues -- 4.39387 4.51475
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.054573 0.351923 0.363102 0.367797 -0.043998 -0.038447
2 C 0.351923 5.054573 -0.043998 -0.038447 0.363102 0.367797
3 H 0.363102 -0.043998 0.596267 -0.035492 0.006300 -0.004591
4 H 0.367797 -0.038447 -0.035492 0.597700 -0.004591 0.005352
5 H -0.043998 0.363102 0.006300 -0.004591 0.596267 -0.035492
6 H -0.038447 0.367797 -0.004591 0.005352 -0.035492 0.597700
7 C -0.041045 0.388354 0.000499 -0.002063 -0.032383 -0.037936
8 C -0.001603 -0.032351 0.001655 0.000082 0.000825 -0.006777
9 H -0.002103 -0.056889 -0.000168 0.004040 -0.001959 0.005400
10 H -0.000103 0.004904 -0.000051 0.000005 -0.000207 0.000054
11 H 0.000191 -0.012410 0.000066 0.000020 0.000154 0.007090
12 C 0.388354 -0.041045 -0.032383 -0.037936 0.000499 -0.002063
13 C -0.032351 -0.001603 0.000825 -0.006777 0.001655 0.000082
14 H -0.056889 -0.002103 -0.001959 0.005400 -0.000168 0.004040
15 H 0.004904 -0.000103 -0.000207 0.000054 -0.000051 0.000005
16 H -0.012410 0.000191 0.000154 0.007090 0.000066 0.000020
7 8 9 10 11 12
1 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354
2 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045
3 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383
4 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936
5 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499
6 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063
7 C 4.770363 0.684998 0.367102 -0.024702 -0.035273 0.003961
8 C 0.684998 5.007037 -0.047489 0.365378 0.368722 -0.000045
9 H 0.367102 -0.047489 0.610139 -0.008201 0.006120 0.000030
10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002
11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008
12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770363
13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998
14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102
15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702
16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273
13 14 15 16
1 C -0.032351 -0.056889 0.004904 -0.012410
2 C -0.001603 -0.002103 -0.000103 0.000191
3 H 0.000825 -0.001959 -0.000207 0.000154
4 H -0.006777 0.005400 0.000054 0.007090
5 H 0.001655 -0.000168 -0.000051 0.000066
6 H 0.000082 0.004040 0.000005 0.000020
7 C -0.000045 0.000030 0.000002 -0.000008
8 C -0.000001 0.000000 0.000000 0.000000
9 H 0.000000 0.000006 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000
12 C 0.684998 0.367102 -0.024702 -0.035273
13 C 5.007037 -0.047489 0.365378 0.368722
14 H -0.047489 0.610139 -0.008201 0.006120
15 H 0.365378 -0.008201 0.568443 -0.043775
16 H 0.368722 0.006120 -0.043775 0.574895
Mulliken atomic charges:
1
1 C -0.301896
2 C -0.301896
3 H 0.149982
4 H 0.137767
5 H 0.149982
6 H 0.137767
7 C -0.041853
8 C -0.340432
9 H 0.123974
10 H 0.138252
11 H 0.134207
12 C -0.041853
13 C -0.340432
14 H 0.123974
15 H 0.138252
16 H 0.134207
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.014148
2 C -0.014148
7 C 0.082121
8 C -0.067973
12 C 0.082121
13 C -0.067973
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C 0.103701
2 C 0.103701
3 H -0.043759
4 H -0.041185
5 H -0.043759
6 H -0.041185
7 C 0.069930
8 C -0.106864
9 H -0.013611
10 H 0.013846
11 H 0.017942
12 C 0.069930
13 C -0.106864
14 H -0.013611
15 H 0.013846
16 H 0.017942
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.018757
2 C 0.018757
3 H 0.000000
4 H 0.000000
5 H 0.000000
6 H 0.000000
7 C 0.056320
8 C -0.075077
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 C 0.056320
13 C -0.075077
14 H 0.000000
15 H 0.000000
16 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 926.1823
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= -38.3818 YY= -35.7635 ZZ= -40.5730
XY= 0.0851 XZ= -1.1519 YZ= 0.1010
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1424 YY= 2.4759 ZZ= -2.3335
XY= 0.0851 XZ= -1.1519 YZ= 0.1010
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= -1038.2671 YYYY= -100.1703 ZZZZ= -84.2191 XXXY= 8.1720
XXXZ= -27.9316 YYYX= 0.5174 YYYZ= 0.9527 ZZZX= 0.2333
ZZZY= 2.0507 XXYY= -187.2644 XXZZ= -215.7640 YYZZ= -33.3399
XXYZ= -1.7506 YYXZ= -0.3394 ZZXY= 0.8867
N-N= 2.114885473999D+02 E-N=-9.649437580979D+02 KE= 2.322230940690D+02
Symmetry AG KE= 1.176805840637D+02
Symmetry AU KE= 1.145425100053D+02
Exact polarizability: 93.120 -8.578 58.952 -9.518 1.150 37.811
Approx polarizability: 117.150 -19.639 87.977 -15.899 4.343 53.967
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -18.8356 -11.7240 -0.0006 -0.0003 -0.0002 1.7246
Low frequencies --- 72.7097 80.1378 120.0090
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
AU AU AG
Frequencies -- 72.7097 80.1378 120.0047
Red. masses -- 2.7177 2.6711 2.4714
Frc consts -- 0.0085 0.0101 0.0210
IR Inten -- 0.0184 0.1187 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 -0.01 0.13 -0.01 0.18 0.05 -0.06 0.09 0.10
2 6 0.04 -0.01 0.13 -0.01 0.18 0.05 0.06 -0.09 -0.10
3 1 0.05 -0.03 0.14 0.05 0.30 0.03 -0.19 0.25 0.00
4 1 0.04 -0.01 0.10 -0.11 0.18 0.15 -0.06 0.10 0.29
5 1 0.05 -0.03 0.14 0.05 0.30 0.03 0.19 -0.25 0.00
6 1 0.04 -0.01 0.10 -0.11 0.18 0.15 0.06 -0.10 -0.29
7 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.04 -0.13
8 6 -0.05 0.01 -0.22 -0.04 -0.18 -0.01 0.13 0.02 0.10
9 1 0.07 0.01 0.32 0.19 -0.01 -0.17 -0.06 -0.04 -0.28
10 1 -0.07 0.02 -0.26 0.02 -0.33 -0.10 0.11 0.07 0.12
11 1 -0.10 0.00 -0.45 -0.19 -0.18 0.11 0.23 0.03 0.27
12 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.04 0.13
13 6 -0.05 0.01 -0.22 -0.04 -0.18 -0.01 -0.13 -0.02 -0.10
14 1 0.07 0.01 0.32 0.19 -0.01 -0.17 0.06 0.04 0.28
15 1 -0.07 0.02 -0.26 0.02 -0.33 -0.10 -0.11 -0.07 -0.12
16 1 -0.10 0.00 -0.45 -0.19 -0.18 0.11 -0.23 -0.03 -0.27
4 5 6
AU AG AG
Frequencies -- 219.7578 348.8473 394.2855
Red. masses -- 1.7687 2.4945 1.9800
Frc consts -- 0.0503 0.1789 0.1814
IR Inten -- 0.1592 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 -0.04 0.13 -0.07 -0.08 0.01 -0.06 -0.03 0.08
2 6 0.02 -0.04 0.13 0.07 0.08 -0.01 0.06 0.03 -0.08
3 1 0.10 0.05 0.13 -0.11 -0.22 0.04 -0.09 0.17 0.00
4 1 0.03 -0.03 0.21 -0.05 -0.09 -0.16 -0.23 -0.04 0.24
5 1 0.10 0.05 0.13 0.11 0.22 -0.04 0.09 -0.17 0.00
6 1 0.03 -0.03 0.21 0.05 0.09 0.16 0.23 0.04 -0.24
7 6 -0.04 -0.02 -0.10 0.17 0.01 0.04 0.03 0.15 -0.02
8 6 0.01 0.04 -0.03 0.16 -0.01 -0.02 -0.08 -0.05 0.04
9 1 -0.17 -0.03 -0.41 0.29 0.01 0.29 0.12 0.15 0.09
10 1 -0.08 0.10 -0.27 0.21 0.01 0.18 0.08 -0.29 0.15
11 1 0.17 0.05 0.27 0.11 -0.01 -0.28 -0.38 -0.06 -0.01
12 6 -0.04 -0.02 -0.10 -0.17 -0.01 -0.04 -0.03 -0.15 0.02
13 6 0.01 0.04 -0.03 -0.16 0.01 0.02 0.08 0.05 -0.04
14 1 -0.17 -0.03 -0.41 -0.29 -0.01 -0.29 -0.12 -0.15 -0.09
15 1 -0.08 0.10 -0.27 -0.21 -0.01 -0.18 -0.08 0.29 -0.15
16 1 0.17 0.05 0.27 -0.11 0.01 0.28 0.38 0.06 0.01
7 8 9
AU AG AU
Frequencies -- 461.6768 625.6671 669.4042
Red. masses -- 1.9584 1.5573 1.4833
Frc consts -- 0.2459 0.3592 0.3916
IR Inten -- 2.8940 0.0000 20.0222
Atom AN X Y Z X Y Z X Y Z
1 6 0.10 -0.06 0.00 -0.03 0.01 -0.04 0.03 -0.03 0.05
2 6 0.10 -0.06 0.00 0.03 -0.01 0.04 0.03 -0.03 0.05
3 1 0.06 -0.27 0.05 0.09 0.18 -0.06 0.18 0.13 0.04
4 1 0.29 -0.05 -0.18 -0.11 0.01 0.11 0.06 -0.02 0.20
5 1 0.06 -0.27 0.05 -0.09 -0.18 0.06 0.18 0.13 0.04
6 1 0.29 -0.05 -0.18 0.11 -0.01 -0.11 0.06 -0.02 0.20
7 6 0.00 0.13 -0.01 0.08 0.04 0.11 -0.04 0.01 -0.12
8 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02
9 1 -0.04 0.13 -0.10 0.03 0.03 -0.23 0.01 0.02 0.21
10 1 0.00 -0.26 -0.10 -0.05 -0.09 -0.49 0.13 -0.02 0.47
11 1 -0.33 -0.03 0.18 0.06 -0.01 0.31 -0.14 0.00 -0.28
12 6 0.00 0.13 -0.01 -0.08 -0.04 -0.11 -0.04 0.01 -0.12
13 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02
14 1 -0.04 0.13 -0.10 -0.03 -0.03 0.23 0.01 0.02 0.21
15 1 0.00 -0.26 -0.10 0.05 0.09 0.49 0.13 -0.02 0.47
16 1 -0.33 -0.03 0.18 -0.06 0.01 -0.31 -0.14 0.00 -0.28
10 11 12
AU AU AG
Frequencies -- 787.7978 938.1897 938.6560
Red. masses -- 1.2182 2.0462 1.3482
Frc consts -- 0.4455 1.0612 0.6998
IR Inten -- 4.0255 8.8507 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 -0.05 -0.05 0.14 0.06 -0.04 0.01 0.03 -0.02
2 6 0.04 -0.05 -0.05 0.14 0.06 -0.04 -0.01 -0.03 0.02
3 1 -0.16 0.39 -0.26 0.16 0.07 -0.04 0.02 0.00 -0.01
4 1 0.05 -0.02 0.46 0.18 0.07 -0.04 0.05 0.03 -0.04
5 1 -0.16 0.39 -0.26 0.16 0.07 -0.04 -0.02 0.00 0.01
6 1 0.05 -0.02 0.46 0.18 0.07 -0.04 -0.05 -0.03 0.04
7 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.02
8 6 -0.02 0.01 0.00 -0.11 -0.03 -0.02 -0.01 0.01 -0.11
9 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 -0.05 0.01 0.00
10 1 0.00 -0.06 -0.10 -0.26 0.36 0.24 0.20 -0.08 0.46
11 1 -0.10 0.01 0.05 0.32 -0.01 0.13 0.02 0.02 0.46
12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.02
13 6 -0.02 0.01 0.00 -0.11 -0.03 -0.02 0.01 -0.01 0.11
14 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 0.05 -0.01 0.00
15 1 0.00 -0.06 -0.10 -0.26 0.36 0.24 -0.20 0.08 -0.46
16 1 -0.10 0.01 0.05 0.32 -0.01 0.13 -0.02 -0.02 -0.46
13 14 15
AU AG AG
Frequencies -- 940.1162 941.7887 1002.0322
Red. masses -- 1.4017 1.4225 1.8519
Frc consts -- 0.7299 0.7434 1.0955
IR Inten -- 64.7744 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 0.02 -0.01 0.00 0.10 -0.04 0.15 -0.03 -0.08
2 6 0.04 0.02 -0.01 0.00 -0.10 0.04 -0.15 0.03 0.08
3 1 0.06 0.02 0.00 -0.04 -0.11 0.01 0.38 0.30 -0.11
4 1 0.05 0.02 -0.02 0.19 0.10 -0.19 0.03 -0.02 0.22
5 1 0.06 0.02 0.00 0.04 0.11 -0.01 -0.38 -0.30 0.11
6 1 0.05 0.02 -0.02 -0.19 -0.10 0.19 -0.03 0.02 -0.22
7 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 0.02 0.04 -0.06
8 6 0.00 -0.01 0.12 0.06 0.05 0.02 0.06 -0.01 0.00
9 1 0.02 -0.02 0.01 -0.23 0.03 0.07 0.14 0.04 -0.21
10 1 -0.21 0.09 -0.44 0.21 -0.32 -0.16 0.14 -0.07 0.15
11 1 -0.04 -0.02 -0.47 -0.38 0.03 -0.06 -0.02 -0.02 -0.24
12 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 -0.04 0.06
13 6 0.00 -0.01 0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00
14 1 0.02 -0.02 0.01 0.23 -0.03 -0.07 -0.14 -0.04 0.21
15 1 -0.21 0.09 -0.44 -0.21 0.32 0.16 -0.14 0.07 -0.15
16 1 -0.04 -0.02 -0.47 0.38 -0.03 0.06 0.02 0.02 0.24
16 17 18
AG AU AG
Frequencies -- 1033.7542 1035.9766 1042.7204
Red. masses -- 2.5061 1.0877 1.3182
Frc consts -- 1.5779 0.6878 0.8444
IR Inten -- 0.0000 19.7395 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.15 -0.05 0.20 -0.01 0.00 0.01 0.00 0.00 -0.07
2 6 -0.15 0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 0.07
3 1 0.15 -0.16 0.24 -0.11 -0.05 -0.01 0.03 0.09 -0.09
4 1 0.35 -0.04 0.11 0.08 0.01 0.03 -0.05 0.01 0.06
5 1 -0.15 0.16 -0.24 -0.11 -0.05 -0.01 -0.03 -0.09 0.09
6 1 -0.35 0.04 -0.11 0.08 0.01 0.03 0.05 -0.01 -0.06
7 6 0.02 0.01 0.02 0.02 0.02 0.05 -0.02 0.01 -0.09
8 6 0.03 0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01
9 1 0.04 0.02 0.22 -0.05 0.00 -0.54 0.20 0.02 0.55
10 1 0.03 -0.10 -0.25 0.03 0.05 0.24 -0.05 0.00 -0.18
11 1 -0.02 0.02 0.27 -0.02 -0.02 -0.34 0.10 0.00 0.27
12 6 -0.02 -0.01 -0.02 0.02 0.02 0.05 0.02 -0.01 0.09
13 6 -0.03 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01
14 1 -0.04 -0.02 -0.22 -0.05 0.00 -0.54 -0.20 -0.02 -0.55
15 1 -0.03 0.10 0.25 0.03 0.05 0.24 0.05 0.00 0.18
16 1 0.02 -0.02 -0.27 -0.02 -0.02 -0.34 -0.10 0.00 -0.27
19 20 21
AU AG AU
Frequencies -- 1067.9401 1203.2081 1250.9498
Red. masses -- 1.3468 2.0979 1.4167
Frc consts -- 0.9050 1.7894 1.3062
IR Inten -- 9.5812 0.0000 0.5904
Atom AN X Y Z X Y Z X Y Z
1 6 -0.06 -0.04 0.02 0.02 0.15 0.01 -0.03 -0.07 -0.02
2 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.01 -0.03 -0.07 -0.02
3 1 -0.30 -0.06 -0.04 0.07 -0.14 0.12 0.45 0.11 0.07
4 1 0.27 0.00 0.13 0.24 0.15 -0.27 -0.42 -0.10 0.04
5 1 -0.30 -0.06 -0.04 -0.07 0.14 -0.12 0.45 0.11 0.07
6 1 0.27 0.00 0.13 -0.24 -0.15 0.27 -0.42 -0.10 0.04
7 6 0.02 0.07 -0.04 0.06 0.13 -0.02 0.06 0.08 0.02
8 6 -0.01 -0.05 0.01 -0.05 -0.05 0.01 -0.04 -0.03 0.01
9 1 0.40 0.07 0.08 0.29 0.12 -0.07 0.07 0.08 -0.07
10 1 -0.13 0.17 -0.01 -0.18 0.21 0.04 -0.13 0.14 -0.01
11 1 0.29 -0.04 0.01 0.26 -0.04 -0.07 0.14 -0.02 -0.02
12 6 0.02 0.07 -0.04 -0.06 -0.13 0.02 0.06 0.08 0.02
13 6 -0.01 -0.05 0.01 0.05 0.05 -0.01 -0.04 -0.03 0.01
14 1 0.40 0.07 0.08 -0.29 -0.12 0.07 0.07 0.08 -0.07
15 1 -0.13 0.17 -0.01 0.18 -0.21 -0.04 -0.13 0.14 -0.01
16 1 0.29 -0.04 0.01 -0.26 0.04 0.07 0.14 -0.02 -0.02
22 23 24
AU AG AG
Frequencies -- 1288.8350 1323.0259 1339.0650
Red. masses -- 1.2805 1.1077 1.2604
Frc consts -- 1.2532 1.1424 1.3316
IR Inten -- 6.4707 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.08 0.00 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02
2 6 -0.08 0.00 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02
3 1 0.44 0.04 0.11 -0.45 0.02 -0.20 0.18 -0.03 0.11
4 1 0.45 0.06 0.13 0.35 0.02 0.15 -0.22 0.01 -0.14
5 1 0.44 0.04 0.11 0.45 -0.02 0.20 -0.18 0.03 -0.11
6 1 0.45 0.06 0.13 -0.35 -0.02 -0.15 0.22 -0.01 0.14
7 6 -0.02 -0.03 0.04 0.02 -0.01 0.01 -0.02 -0.06 0.00
8 6 0.01 0.03 -0.01 -0.02 0.03 0.00 -0.01 0.07 0.00
9 1 0.18 -0.03 -0.07 0.26 -0.02 -0.10 0.53 -0.08 -0.13
10 1 0.06 -0.08 -0.06 -0.04 0.06 0.00 0.03 -0.02 -0.01
11 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07
12 6 -0.02 -0.03 0.04 -0.02 0.01 -0.01 0.02 0.06 0.00
13 6 0.01 0.03 -0.01 0.02 -0.03 0.00 0.01 -0.07 0.00
14 1 0.18 -0.03 -0.07 -0.26 0.02 0.10 -0.53 0.08 0.13
15 1 0.06 -0.08 -0.06 0.04 -0.06 0.00 -0.03 0.02 0.01
16 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07
25 26 27
AU AG AG
Frequencies -- 1343.1382 1384.1026 1473.7064
Red. masses -- 1.2400 1.4035 1.1813
Frc consts -- 1.3180 1.5841 1.5116
IR Inten -- 1.3918 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 -0.02 0.01 0.12 0.03 0.02 -0.03 0.01 -0.01
2 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01
3 1 -0.07 -0.01 -0.03 -0.41 -0.01 -0.14 -0.01 -0.17 0.06
4 1 -0.21 -0.05 -0.02 -0.45 -0.04 -0.21 0.09 0.02 0.19
5 1 -0.07 -0.01 -0.03 0.41 0.01 0.14 0.01 0.17 -0.06
6 1 -0.21 -0.05 -0.02 0.45 0.04 0.21 -0.09 -0.02 -0.19
7 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 -0.07 0.01 0.02
8 6 -0.03 0.07 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00
9 1 0.55 -0.07 -0.15 0.00 0.02 0.01 0.17 0.01 -0.06
10 1 -0.03 0.06 0.02 0.07 -0.11 -0.04 0.22 -0.41 -0.05
11 1 -0.30 0.07 0.07 0.14 -0.01 -0.01 0.39 0.02 -0.11
12 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02
13 6 -0.03 0.07 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00
14 1 0.55 -0.07 -0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06
15 1 -0.03 0.06 0.02 -0.07 0.11 0.04 -0.22 0.41 0.05
16 1 -0.30 0.07 0.07 -0.14 0.01 0.01 -0.39 -0.02 0.11
28 29 30
AU AG AU
Frequencies -- 1476.2192 1508.5609 1523.2113
Red. masses -- 1.1822 1.1099 1.1069
Frc consts -- 1.5179 1.4882 1.5131
IR Inten -- 1.5100 0.0000 5.6212
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05
2 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05
3 1 -0.01 -0.11 0.04 -0.02 -0.46 0.13 0.00 0.47 -0.13
4 1 0.08 0.02 0.10 -0.20 0.03 0.44 0.16 -0.03 -0.46
5 1 -0.01 -0.11 0.04 0.02 0.46 -0.13 0.00 0.47 -0.13
6 1 0.08 0.02 0.10 0.20 -0.03 -0.44 0.16 -0.03 -0.46
7 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00
8 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00
9 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02
10 1 -0.23 0.43 0.05 -0.06 0.13 0.02 -0.04 0.08 0.01
11 1 -0.41 -0.02 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01
12 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00
13 6 0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00
14 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02
15 1 -0.23 0.43 0.05 0.06 -0.13 -0.02 -0.04 0.08 0.01
16 1 -0.41 -0.02 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01
31 32 33
AG AU AG
Frequencies -- 1730.9543 1734.2469 3021.6944
Red. masses -- 4.4551 4.5026 1.0619
Frc consts -- 7.8647 7.9788 5.7125
IR Inten -- 0.0000 18.1429 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 0.01 0.01 -0.05 0.01 0.01 0.01 0.01 -0.05
2 6 0.04 -0.01 -0.01 -0.05 0.01 0.01 -0.01 -0.01 0.05
3 1 -0.10 -0.03 0.00 -0.07 -0.03 0.01 -0.18 0.21 0.57
4 1 0.11 0.01 -0.02 0.13 0.02 -0.02 0.04 -0.32 0.00
5 1 0.10 0.03 0.00 -0.07 -0.03 0.01 0.18 -0.21 -0.57
6 1 -0.11 -0.01 0.02 0.13 0.02 -0.02 -0.04 0.32 0.00
7 6 -0.26 0.11 0.07 0.27 -0.11 -0.07 0.00 0.00 0.00
8 6 0.22 -0.12 -0.06 -0.22 0.12 0.06 0.00 0.00 0.00
9 1 0.25 0.13 -0.07 -0.26 -0.12 0.07 0.00 0.02 0.00
10 1 0.02 0.32 -0.02 -0.03 -0.32 0.02 0.00 0.00 0.00
11 1 -0.31 -0.17 0.09 0.30 0.17 -0.08 0.00 -0.01 0.00
12 6 0.26 -0.11 -0.07 0.27 -0.11 -0.07 0.00 0.00 0.00
13 6 -0.22 0.12 0.06 -0.22 0.12 0.06 0.00 0.00 0.00
14 1 -0.25 -0.13 0.07 -0.26 -0.12 0.07 0.00 -0.02 0.00
15 1 -0.02 -0.32 0.02 -0.03 -0.32 0.02 0.00 0.00 0.00
16 1 0.31 0.17 -0.09 0.30 0.17 -0.08 0.00 0.01 0.00
34 35 36
AU AG AU
Frequencies -- 3031.3295 3060.2984 3080.3248
Red. masses -- 1.0613 1.0982 1.1025
Frc consts -- 5.7458 6.0599 6.1635
IR Inten -- 53.6393 0.0000 35.8443
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.02 -0.05 0.01 -0.06 -0.02 0.01 -0.06 -0.03
2 6 0.01 0.02 -0.05 -0.01 0.06 0.02 0.01 -0.06 -0.03
3 1 -0.17 0.19 0.54 -0.09 0.09 0.28 -0.10 0.11 0.34
4 1 0.04 -0.38 0.01 -0.06 0.63 -0.03 -0.06 0.58 -0.03
5 1 -0.17 0.19 0.54 0.09 -0.09 -0.28 -0.10 0.11 0.34
6 1 0.04 -0.38 0.01 0.06 -0.63 0.03 -0.06 0.58 -0.03
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00
10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00
11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00
12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00
15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00
16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00
37 38 39
AG AU AU
Frequencies -- 3135.9277 3136.9857 3155.4751
Red. masses -- 1.0834 1.0834 1.0662
Frc consts -- 6.2773 6.2814 6.2551
IR Inten -- 0.0000 56.0508 14.7165
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
3 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 0.01
4 1 0.00 -0.04 0.00 -0.01 0.10 -0.01 0.00 0.01 0.00
5 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01
6 1 0.00 0.04 0.00 -0.01 0.10 -0.01 0.00 0.01 0.00
7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00
8 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01
9 1 0.01 0.67 -0.02 0.01 0.67 -0.02 0.00 0.16 0.00
10 1 -0.14 -0.08 0.04 -0.14 -0.08 0.04 0.34 0.20 -0.10
11 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.01
12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00
13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01
14 1 -0.01 -0.67 0.02 0.01 0.67 -0.02 0.00 0.16 0.00
15 1 0.14 0.08 -0.04 -0.14 -0.08 0.04 0.34 0.20 -0.10
16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.01
40 41 42
AG AG AU
Frequencies -- 3155.7341 3233.8897 3233.9167
Red. masses -- 1.0665 1.1155 1.1155
Frc consts -- 6.2577 6.8734 6.8736
IR Inten -- 0.0000 0.0000 45.4831
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00
5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00
7 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00
8 6 0.03 -0.03 -0.01 -0.04 -0.06 0.01 -0.04 -0.06 0.01
9 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 0.08 0.00
10 1 -0.34 -0.20 0.09 0.47 0.26 -0.13 0.47 0.26 -0.13
11 1 -0.01 0.55 -0.01 -0.02 0.43 -0.01 -0.02 0.43 -0.01
12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00
13 6 -0.03 0.03 0.01 0.04 0.06 -0.01 -0.04 -0.06 0.01
14 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 0.08 0.00
15 1 0.34 0.20 -0.09 -0.47 -0.26 0.13 0.47 0.26 -0.13
16 1 0.01 -0.55 0.01 0.02 -0.43 0.01 -0.02 0.43 -0.01
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 6 and mass 12.00000
Atom 13 has atomic number 6 and mass 12.00000
Atom 14 has atomic number 1 and mass 1.00783
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Molecular mass: 82.07825 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 110.920511351.948091372.90326
X 0.99999 0.00038 -0.00537
Y -0.00006 0.99827 0.05882
Z 0.00539 -0.05882 0.99825
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.78086 0.06407 0.06309
Rotational constants (GHZ): 16.27058 1.33492 1.31454
Zero-point vibrational energy 374109.7 (Joules/Mol)
89.41437 (Kcal/Mol)
Warning -- explicit consideration of 7 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 104.61 115.30 172.66 316.18 501.91
(Kelvin) 567.29 664.25 900.19 963.12 1133.46
1349.84 1350.51 1352.62 1355.02 1441.70
1487.34 1490.54 1500.24 1536.53 1731.15
1799.84 1854.34 1903.54 1926.61 1932.47
1991.41 2120.33 2123.95 2170.48 2191.56
2490.45 2495.19 4347.54 4361.40 4403.08
4431.89 4511.89 4513.42 4540.02 4540.39
4652.84 4652.88
Zero-point correction= 0.142491 (Hartree/Particle)
Thermal correction to Energy= 0.149847
Thermal correction to Enthalpy= 0.150791
Thermal correction to Gibbs Free Energy= 0.110881
Sum of electronic and zero-point Energies= -234.469212
Sum of electronic and thermal Energies= -234.461856
Sum of electronic and thermal Enthalpies= -234.460912
Sum of electronic and thermal Free Energies= -234.500822
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 94.030 25.466 83.998
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.129
Rotational 0.889 2.981 26.823
Vibrational 92.253 19.505 18.045
Vibration 1 0.599 1.967 4.079
Vibration 2 0.600 1.963 3.888
Vibration 3 0.609 1.933 3.100
Vibration 4 0.647 1.811 1.961
Vibration 5 0.726 1.578 1.171
Vibration 6 0.761 1.482 0.984
Vibration 7 0.819 1.335 0.761
Q Log10(Q) Ln(Q)
Total Bot 0.996256D-51 -51.001629 -117.435590
Total V=0 0.346323D+15 14.539482 33.478394
Vib (Bot) 0.209856D-63 -63.678079 -146.624194
Vib (Bot) 1 0.283546D+01 0.452624 1.042206
Vib (Bot) 2 0.256981D+01 0.409902 0.943834
Vib (Bot) 3 0.170291D+01 0.231192 0.532339
Vib (Bot) 4 0.900190D+00 -0.045666 -0.105149
Vib (Bot) 5 0.529279D+00 -0.276316 -0.636240
Vib (Bot) 6 0.453932D+00 -0.343009 -0.789808
Vib (Bot) 7 0.367902D+00 -0.434267 -0.999938
Vib (V=0) 0.729511D+02 1.863032 4.289790
Vib (V=0) 1 0.337921D+01 0.528815 1.217642
Vib (V=0) 2 0.311800D+01 0.493877 1.137193
Vib (V=0) 3 0.227480D+01 0.356943 0.821891
Vib (V=0) 4 0.152973D+01 0.184615 0.425091
Vib (V=0) 5 0.122810D+01 0.089235 0.205472
Vib (V=0) 6 0.117532D+01 0.070155 0.161539
Vib (V=0) 7 0.112077D+01 0.049515 0.114014
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.292279D+08 7.465797 17.190634
Rotational 0.162425D+06 5.210652 11.997970
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000012751 0.000015007 -0.000035992
2 6 -0.000012751 -0.000015007 0.000035992
3 1 0.000008709 0.000003615 0.000002336
4 1 -0.000001185 -0.000003939 0.000008702
5 1 -0.000008709 -0.000003615 -0.000002336
6 1 0.000001185 0.000003939 -0.000008702
7 6 0.000017967 -0.000006865 -0.000026898
8 6 -0.000013231 0.000014612 -0.000006092
9 1 -0.000007813 0.000002597 0.000016105
10 1 0.000009041 -0.000006640 0.000009560
11 1 0.000002672 -0.000005539 0.000005324
12 6 -0.000017967 0.000006865 0.000026898
13 6 0.000013231 -0.000014612 0.000006092
14 1 0.000007813 -0.000002597 -0.000016105
15 1 -0.000009041 0.000006640 -0.000009560
16 1 -0.000002672 0.000005539 -0.000005324
-------------------------------------------------------------------
Cartesian Forces: Max 0.000035992 RMS 0.000012910
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00052 0.00067 0.00132 0.00351 0.01123
Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445
Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673
Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707
Eigenvalues --- 0.13024 0.14214 0.15229 0.17126 0.17253
Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226
Eigenvalues --- 0.50991 0.58331 0.58568 0.69747 0.74482
Eigenvalues --- 0.81594 0.82359 0.84113 0.95198 0.96773
Eigenvalues --- 1.48125 1.48145
Angle between quadratic step and forces= 59.83 degrees.
ClnCor: largest displacement from symmetrization is 9.05D-12 for atom 15.
Linear search not attempted -- first point.
ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0.
TrRot= 0.000000 0.000000 0.000000 0.000002 0.000009 0.000002
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -1.05711 0.00001 0.00000 0.00004 0.00003 -1.05708
Y1 0.33683 0.00002 0.00000 -0.00002 -0.00003 0.33681
Z1 -0.95331 -0.00004 0.00000 -0.00008 -0.00007 -0.95338
X2 1.05711 -0.00001 0.00000 -0.00004 -0.00003 1.05708
Y2 -0.33683 -0.00002 0.00000 0.00002 0.00003 -0.33681
Z2 0.95331 0.00004 0.00000 0.00008 0.00007 0.95338
X3 -0.46035 0.00001 0.00000 0.00017 0.00014 -0.46021
Y3 -0.30554 0.00000 0.00000 -0.00008 -0.00009 -0.30563
Z3 -2.83746 0.00000 0.00000 0.00000 0.00000 -2.83746
X4 -1.26270 0.00000 0.00000 -0.00002 -0.00004 -1.26273
Y4 2.39844 0.00000 0.00000 -0.00005 -0.00005 2.39839
Z4 -1.06520 0.00001 0.00000 -0.00001 0.00000 -1.06520
X5 0.46035 -0.00001 0.00000 -0.00017 -0.00014 0.46021
Y5 0.30554 0.00000 0.00000 0.00008 0.00009 0.30563
Z5 2.83746 0.00000 0.00000 0.00000 0.00000 2.83746
X6 1.26270 0.00000 0.00000 0.00002 0.00004 1.26273
Y6 -2.39844 0.00000 0.00000 0.00005 0.00005 -2.39839
Z6 1.06520 -0.00001 0.00000 0.00001 0.00000 1.06520
X7 3.55482 0.00002 0.00000 -0.00004 -0.00004 3.55478
Y7 0.84210 -0.00001 0.00000 0.00006 0.00007 0.84217
Z7 0.28141 -0.00003 0.00000 -0.00010 -0.00014 0.28127
X8 5.66554 -0.00001 0.00000 -0.00009 -0.00009 5.66545
Y8 -0.42567 0.00001 0.00000 0.00003 0.00005 -0.42562
Z8 -0.25517 -0.00001 0.00000 -0.00014 -0.00019 -0.25536
X9 3.58387 -0.00001 0.00000 -0.00014 -0.00014 3.58373
Y9 2.90427 0.00000 0.00000 0.00008 0.00009 2.90436
Z9 0.21864 0.00002 0.00000 0.00026 0.00022 0.21886
X10 7.41416 0.00001 0.00000 0.00011 0.00011 7.41426
Y10 0.53578 -0.00001 0.00000 -0.00020 -0.00017 0.53561
Z10 -0.74116 0.00001 0.00000 0.00011 0.00004 -0.74112
X11 5.72824 0.00000 0.00000 -0.00017 -0.00017 5.72808
Y11 -2.48141 -0.00001 0.00000 0.00001 0.00003 -2.48138
Z11 -0.22074 0.00001 0.00000 0.00004 -0.00001 -0.22074
X12 -3.55482 -0.00002 0.00000 0.00004 0.00004 -3.55478
Y12 -0.84210 0.00001 0.00000 -0.00006 -0.00007 -0.84217
Z12 -0.28141 0.00003 0.00000 0.00010 0.00014 -0.28127
X13 -5.66554 0.00001 0.00000 0.00009 0.00009 -5.66545
Y13 0.42567 -0.00001 0.00000 -0.00003 -0.00005 0.42562
Z13 0.25517 0.00001 0.00000 0.00014 0.00019 0.25536
X14 -3.58387 0.00001 0.00000 0.00014 0.00014 -3.58373
Y14 -2.90427 0.00000 0.00000 -0.00008 -0.00009 -2.90436
Z14 -0.21864 -0.00002 0.00000 -0.00026 -0.00022 -0.21886
X15 -7.41416 -0.00001 0.00000 -0.00011 -0.00011 -7.41426
Y15 -0.53578 0.00001 0.00000 0.00020 0.00017 -0.53561
Z15 0.74116 -0.00001 0.00000 -0.00011 -0.00004 0.74112
X16 -5.72824 0.00000 0.00000 0.00017 0.00017 -5.72808
Y16 2.48141 0.00001 0.00000 -0.00001 -0.00003 2.48138
Z16 0.22074 -0.00001 0.00000 -0.00004 0.00001 0.22074
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.000222 0.001800 YES
RMS Displacement 0.000104 0.001200 YES
Predicted change in Energy=-1.477563D-08
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\05-Mar-201 3\0\\# freq b3lyp/6-31g(d) geom=connectivity\\react_antici\\0,1\C,-0.5 59398,0.178244,-0.50447\C,0.559398,-0.178244,0.50447\H,-0.243606,-0.16 1687,-1.50152\H,-0.66819,1.269202,-0.56368\H,0.243606,0.161687,1.50152 \H,0.66819,-1.269202,0.56368\C,1.881128,0.445619,0.148916\C,2.998072,- 0.225257,-0.135032\H,1.896504,1.536871,0.115699\H,3.923404,0.283523,-0 .392206\H,3.031256,-1.313105,-0.116808\C,-1.881128,-0.445619,-0.148916 \C,-2.998072,0.225257,0.135032\H,-1.896504,-1.536871,-0.115699\H,-3.92 3404,-0.283523,0.392206\H,-3.031256,1.313105,0.116808\\Version=EM64L-G 09RevC.01\State=1-AG\HF=-234.6117027\RMSD=2.154e-09\RMSF=1.291e-05\Zer oPoint=0.1424909\Thermal=0.1498469\Dipole=0.,0.,0.\DipoleDeriv=0.01748 15,-0.0075938,0.0149878,-0.0659123,0.1220243,0.0181162,0.0737423,0.023 9312,0.1715961,0.0174815,-0.0075938,0.0149878,-0.0659123,0.1220243,0.0 181162,0.0737423,0.0239312,0.1715961,-0.0419498,0.0187406,0.064707,-0. 0203611,0.0367338,-0.0546418,0.0435839,-0.0390646,-0.1260605,-0.000827 2,0.0195972,-0.0150877,-0.0039494,-0.1535386,0.03782,-0.0119721,0.0010 735,0.0308116,-0.0419498,0.0187406,0.064707,-0.0203611,0.0367338,-0.05 46418,0.0435839,-0.0390646,-0.1260605,-0.0008272,0.0195972,-0.0150877, -0.0039493,-0.1535386,0.03782,-0.0119721,0.0010735,0.0308116,0.208958, -0.0208284,-0.0979655,0.1472283,0.1397865,-0.0021802,-0.1994838,-0.004 2893,-0.1389539,-0.1427778,0.0568654,-0.0688291,0.0193079,0.1028147,-0 .0333993,-0.0471075,-0.0223771,-0.2806291,0.004088,0.0122792,0.0238265 ,-0.0237186,-0.1413458,0.0074915,0.0440845,0.0125754,0.0964261,-0.0926 307,-0.0461275,0.0547423,-0.0671153,0.007607,0.0228287,0.0791145,0.014 2049,0.1265608,0.0476579,-0.0329327,0.0236186,0.0145205,-0.1140819,0.0 039648,0.0180382,0.0139461,0.1202489,0.208958,-0.0208284,-0.0979655,0. 1472282,0.1397864,-0.0021802,-0.1994838,-0.0042893,-0.1389539,-0.14277 78,0.0568654,-0.0688291,0.0193079,0.1028147,-0.0333993,-0.0471075,-0.0 223771,-0.2806291,0.0040879,0.0122792,0.0238265,-0.0237186,-0.1413458, 0.0074915,0.0440845,0.0125754,0.0964261,-0.0926307,-0.0461275,0.054742 3,-0.0671153,0.007607,0.0228287,0.0791145,0.0142049,0.1265608,0.047657 9,-0.0329327,0.0236186,0.0145205,-0.1140819,0.0039648,0.0180382,0.0139 461,0.1202489\Polar=93.1198114,-8.5784916,58.9517009,-9.517923,1.15001 2,37.8107822\PG=CI [X(C6H10)]\NImag=0\\0.46060068,-0.00841748,0.588011 59,-0.05042350,0.02375971,0.50877584,-0.10862467,0.01415814,-0.0426266 9,0.46060068,0.01415814,-0.08889969,0.01609696,-0.00841748,0.58801159, -0.04262669,0.01609696,-0.11511035,-0.05042350,0.02375971,0.50877584,- 0.06523970,0.02309023,0.06950735,0.00457382,-0.00781103,-0.02415382,0. 07799148,0.02084579,-0.07897980,-0.07179849,-0.00085768,0.00255700,0.0 0843226,-0.02478950,0.07876876,0.06634512,-0.07315165,-0.25145390,0.00 321030,-0.00746409,-0.02299954,-0.07125241,0.07903608,0.27677857,-0.05 192257,0.02734428,0.00011712,-0.00388370,0.02437281,-0.00082590,-0.001 24337,0.00937257,-0.00077701,0.05989711,0.02501285,-0.30120728,0.00971 344,0.00157327,-0.00722045,0.00081342,0.00092493,-0.01004552,0.0000203 9,-0.02737078,0.32864079,0.00064536,0.00905422,-0.05158540,-0.00355156 ,0.02323211,-0.00175673,0.00258659,-0.02996787,0.00240452,0.00207168,- 0.01263248,0.05169472,0.00457382,-0.00781103,-0.02415382,-0.06523970,0 .02309023,0.06950735,-0.00365400,0.00117796,-0.00379357,0.00091123,-0. 00011651,0.00102117,0.07799148,-0.00085768,0.00255700,0.00843226,0.020 84579,-0.07897980,-0.07179849,0.00117796,0.00081380,0.00148389,-0.0007 5035,0.00064726,0.00014123,-0.02478950,0.07876876,0.00321030,-0.007464 09,-0.02299954,0.06634512,-0.07315165,-0.25145390,-0.00379357,0.001483 89,-0.00208491,0.00043673,0.00031515,0.00086260,-0.07125241,0.07903608 ,0.27677857,-0.00388370,0.02437281,-0.00082590,-0.05192257,0.02734428, 0.00011712,0.00091123,-0.00075035,0.00043673,-0.00335224,0.00066931,-0 .00368362,-0.00124337,0.00937257,-0.00077701,0.05989711,0.00157327,-0. 00722045,0.00081342,0.02501285,-0.30120728,0.00971344,-0.00011651,0.00 064726,0.00031515,0.00066931,0.00106657,0.00116727,0.00092493,-0.01004 552,0.00002039,-0.02737078,0.32864079,-0.00355156,0.02323211,-0.001756 73,0.00064536,0.00905422,-0.05158540,0.00102117,0.00014123,0.00086260, -0.00368362,0.00116727,-0.00243083,0.00258659,-0.02996787,0.00240452,0 .00207168,-0.01263248,0.05169472,-0.03258770,-0.00761740,0.00059115,-0 .17755269,-0.05305529,0.03266945,0.00218109,-0.00027171,0.00204893,0.0 0152930,-0.00084142,0.00111129,-0.01313470,-0.00357369,0.00425861,0.00 184299,0.00065746,-0.00058135,0.72072792,0.00628518,0.00599786,-0.0049 1843,-0.04837537,-0.11895473,0.01430993,-0.00055332,-0.00004378,0.0002 1241,0.00159174,0.00018598,0.00015562,0.01122420,0.00591682,-0.0024768 3,-0.03178796,-0.01585417,0.00865645,-0.14168251,0.68400049,-0.0173480 8,-0.01153265,0.00782391,0.03125861,0.01503042,-0.08309629,-0.00079946 ,-0.00032891,0.00063535,0.00027692,-0.00001026,0.00042035,0.02787053,0 .01394573,-0.00493275,0.00109567,0.00022649,-0.00065078,-0.14478186,0. 02405726,0.18959856,0.00018425,-0.00184703,0.00343138,-0.02967471,0.01 295756,0.00910893,-0.00001301,-0.00015872,-0.00064252,-0.00026214,0.00 028669,-0.00015597,-0.00201901,-0.00123418,0.00006412,0.00148523,0.001 69199,-0.00071122,-0.42674836,0.19567115,0.09578672,0.76986269,-0.0029 4191,-0.00144885,0.00088171,-0.00943737,0.01195886,0.00220745,0.000415 56,0.00001200,0.00016465,-0.00025238,0.00039604,-0.00007992,-0.0034074 1,-0.00053949,0.00162912,-0.00117883,0.00141468,0.00034128,0.19351003, -0.23321079,-0.04738967,-0.09427263,0.69598054,-0.00084656,0.00093395, -0.00167920,0.01054294,-0.00359392,0.00383373,0.00046258,0.00004210,0. 00074285,0.00011595,-0.00013204,0.00002157,0.00063133,0.00015355,-0.00 011354,-0.00055477,-0.00054795,-0.00036312,0.09614742,-0.04795411,-0.0 7161726,-0.17477481,0.01122860,0.14997390,0.00198920,-0.00075340,0.000 64437,0.00103582,-0.02788711,0.00041107,-0.00006861,0.00002147,-0.0001 3649,-0.00049091,0.00069259,-0.00026296,0.00085297,0.00076006,0.000262 08,-0.00476377,-0.00226014,0.00151277,-0.05670267,-0.00756546,0.004375 45,0.00276210,0.02987392,0.00004802,0.05782999,0.00064343,0.00003326,0 .00031173,0.00148946,-0.01186433,0.00018758,-0.00006177,-0.00005901,-0 .00006051,-0.00072382,0.00044230,-0.00038035,-0.00032907,0.00044573,0. 00036212,-0.00233645,0.00014769,0.00084869,-0.00386813,-0.32340529,0.0 0795988,-0.00160357,-0.01504756,0.00089783,0.00409685,0.34737375,0.000 48328,-0.00013148,0.00023874,0.00021203,0.00835609,0.00200233,-0.00006 447,-0.00009441,-0.00011423,-0.00000607,-0.00007657,0.00017112,-0.0009 4512,-0.00037403,0.00041360,0.00189098,0.00084991,0.00125471,0.0041960 3,0.00912727,-0.04214644,0.00097039,-0.00769080,0.00557129,-0.00863120 ,-0.00932985,0.02868144,0.00013567,-0.00012147,0.00039064,0.00003170,0 .00382842,0.00373437,-0.00000253,-0.00001143,-0.00012021,-0.00006729,0 .00004183,-0.00002171,-0.00150050,-0.00034244,0.00023776,0.00035652,0. 00006373,-0.00017963,-0.01955786,-0.01540001,0.00613949,-0.25759545,-0 .11350883,0.06213810,0.00053372,0.00018604,-0.00222866,0.27422041,0.00 030352,0.00049143,-0.00019892,0.00153814,-0.00168788,0.00002323,0.0000 0529,-0.00003441,0.00005270,-0.00006145,-0.00000480,-0.00004288,0.0001 9441,0.00034759,-0.00018497,0.00023967,0.00049875,-0.00011330,0.016948 41,0.01105188,-0.00461173,-0.11760148,-0.12502758,0.03327674,-0.000188 40,0.00138135,-0.00015226,0.12310839,0.12299501,0.00224066,0.00104218, -0.00119212,0.00313035,-0.00051438,0.01330059,-0.00002195,0.00007406,- 0.00018753,0.00001497,-0.00009761,0.00000795,-0.00224981,-0.00064666,0 .00019594,-0.00015150,-0.00002474,-0.00013694,0.00584902,0.00370150,0. 00106275,0.06207007,0.03225129,-0.05061630,-0.00221896,-0.00024729,-0. 00714840,-0.06939435,-0.03494394,0.04254003,-0.00034819,-0.00009535,0. 00008727,0.00128281,0.00185411,-0.00266317,-0.00002474,-0.00000563,-0. 00001808,0.00008750,-0.00014099,0.00006076,0.00038961,-0.00018255,-0.0 0012337,-0.00012389,-0.00088482,0.00013839,0.00314705,0.02828810,-0.00 009305,-0.05755139,0.00206495,0.00605675,-0.00299661,0.00257766,0.0040 4665,0.00352881,-0.02462548,0.00015566,0.05271864,0.00006729,0.0002601 7,-0.00008272,-0.00188728,0.00095285,0.00026114,0.00003184,-0.00003964 ,0.00004921,-0.00018725,0.00004394,-0.00008198,0.00000419,0.00023270,0 .00001233,0.00105889,0.00084823,-0.00029808,-0.00071532,-0.01507116,0. 00080232,0.00556327,-0.33507997,0.00584279,0.00274009,0.00004893,-0.00 040595,0.00208461,-0.00993004,-0.00023342,-0.00883098,0.35772860,-0.00 086607,-0.00020740,0.00061896,-0.00240620,-0.00091008,-0.00772058,-0.0 0007180,-0.00003026,0.00002512,-0.00010152,0.00014414,-0.00009130,0.00 127285,-0.00006826,-0.00017216,0.00008038,0.00027145,0.00017756,0.0007 2156,-0.00688776,0.00518591,0.00577416,0.00700411,-0.03634491,0.003981 50,-0.00038974,0.01114037,-0.00052322,0.00676758,0.00173150,-0.0076120 6,-0.00591594,0.02565974,-0.17755269,-0.05305529,0.03266945,-0.0325877 0,-0.00761740,0.00059115,-0.01313470,-0.00357369,0.00425861,0.00184299 ,0.00065746,-0.00058135,0.00218109,-0.00027171,0.00204893,0.00152930,- 0.00084142,0.00111129,-0.00284459,0.00114412,-0.00247995,-0.00008682,- 0.00056544,0.00006585,-0.00009938,-0.00018827,0.00006727,-0.00004029,0 .00008342,0.00030772,-0.00007329,0.00003575,-0.00019114,0.72072792,-0. 04837537,-0.11895473,0.01430993,0.00628518,0.00599786,-0.00491843,0.01 122420,0.00591682,-0.00247683,-0.03178796,-0.01585417,0.00865645,-0.00 055332,-0.00004378,0.00021241,0.00159174,0.00018598,0.00015562,0.00114 412,-0.00177112,0.00258882,0.00083925,0.00086919,-0.00022287,0.0001542 0,0.00044769,-0.00008989,0.00013170,-0.00013267,-0.00053594,0.00003498 ,-0.00002619,0.00027657,-0.14168251,0.68400049,0.03125861,0.01503042,- 0.08309629,-0.01734808,-0.01153265,0.00782391,0.02787053,0.01394573,-0 .00493275,0.00109567,0.00022649,-0.00065078,-0.00079946,-0.00032891,0. 00063535,0.00027692,-0.00001026,0.00042035,-0.00247995,0.00258882,-0.0 0322153,-0.00110964,-0.00075218,0.00062516,0.00005490,-0.00021363,-0.0 0001831,-0.00019382,0.00016031,0.00062379,-0.00005242,0.00006779,-0.00 029242,-0.14478186,0.02405726,0.18959856,-0.02967471,0.01295756,0.0091 0893,0.00018425,-0.00184703,0.00343138,-0.00201901,-0.00123418,0.00006 412,0.00148523,0.00169199,-0.00071122,-0.00001301,-0.00015872,-0.00064 252,-0.00026214,0.00028669,-0.00015597,-0.00008682,0.00083925,-0.00110 964,-0.00030088,-0.00028333,0.00002146,0.00000766,-0.00006781,0.000034 51,-0.00004224,0.00004536,0.00020902,-0.00000791,0.00001348,-0.0000765 9,-0.42674836,0.19567115,0.09578672,0.76986269,-0.00943737,0.01195886, 0.00220745,-0.00294191,-0.00144885,0.00088171,-0.00340741,-0.00053949, 0.00162912,-0.00117883,0.00141468,0.00034128,0.00041556,0.00001200,0.0 0016465,-0.00025238,0.00039604,-0.00007992,-0.00056544,0.00086919,-0.0 0075218,-0.00028333,-0.00027142,0.00007280,0.00006725,-0.00005587,0.00 002613,-0.00006393,0.00004218,0.00016463,-0.00001964,0.00000806,-0.000 05918,0.19351003,-0.23321079,-0.04738967,-0.09427263,0.69598054,0.0105 4294,-0.00359392,0.00383373,-0.00084656,0.00093395,-0.00167920,0.00063 133,0.00015355,-0.00011354,-0.00055477,-0.00054795,-0.00036312,0.00046 258,0.00004210,0.00074285,0.00011595,-0.00013204,0.00002157,0.00006585 ,-0.00022287,0.00062516,0.00002146,0.00007280,0.00007646,-0.00001968,0 .00000840,-0.00002161,-0.00004077,-0.00000879,-0.00012123,0.00000620,0 .00000292,0.00003220,0.09614742,-0.04795411,-0.07161726,-0.17477481,0. 01122860,0.14997390,0.00103582,-0.02788711,0.00041107,0.00198920,-0.00 075340,0.00064437,0.00085297,0.00076006,0.00026208,-0.00476377,-0.0022 6014,0.00151277,-0.00006861,0.00002147,-0.00013649,-0.00049091,0.00069 259,-0.00026296,-0.00009938,0.00015420,0.00005490,0.00000766,0.0000672 5,-0.00001968,0.00013328,0.00022074,-0.00005580,0.00001403,0.00000499, 0.00000853,-0.00003680,0.00002235,0.00002640,-0.05670267,-0.00756546,0 .00437545,0.00276210,0.02987392,0.00004802,0.05782999,0.00148946,-0.01 186433,0.00018758,0.00064343,0.00003326,0.00031173,-0.00032907,0.00044 573,0.00036212,-0.00233645,0.00014769,0.00084869,-0.00006177,-0.000059 01,-0.00006051,-0.00072382,0.00044230,-0.00038035,-0.00018827,0.000447 69,-0.00021363,-0.00006781,-0.00005587,0.00000840,0.00022074,0.0000751 3,0.00000122,-0.00000635,0.00001798,0.00005328,-0.00002892,0.00001826, -0.00000935,-0.00386813,-0.32340529,0.00795988,-0.00160357,-0.01504756 ,0.00089783,0.00409685,0.34737375,0.00021203,0.00835609,0.00200233,0.0 0048328,-0.00013148,0.00023874,-0.00094512,-0.00037403,0.00041360,0.00 189098,0.00084991,0.00125471,-0.00006447,-0.00009441,-0.00011423,-0.00 000607,-0.00007657,0.00017112,0.00006727,-0.00008989,-0.00001831,0.000 03451,0.00002613,-0.00002161,-0.00005580,0.00000122,-0.00002782,0.0000 2509,-0.00000498,-0.00000292,0.00000509,-0.00001038,0.00000613,0.00419 603,0.00912727,-0.04214644,0.00097039,-0.00769080,0.00557129,-0.008631 20,-0.00932985,0.02868144,0.00003170,0.00382842,0.00373437,0.00013567, -0.00012147,0.00039064,-0.00150050,-0.00034244,0.00023776,0.00035652,0 .00006373,-0.00017963,-0.00000253,-0.00001143,-0.00012021,-0.00006729, 0.00004183,-0.00002171,-0.00004029,0.00013170,-0.00019382,-0.00004224, -0.00006393,-0.00004077,0.00001403,-0.00000635,0.00002509,-0.00001755, 0.00000366,0.00003897,0.00000285,0.00000605,-0.00000204,-0.01955786,-0 .01540001,0.00613949,-0.25759545,-0.11350883,0.06213810,0.00053372,0.0 0018604,-0.00222866,0.27422041,0.00153814,-0.00168788,0.00002323,0.000 30352,0.00049143,-0.00019892,0.00019441,0.00034759,-0.00018497,0.00023 967,0.00049875,-0.00011330,0.00000529,-0.00003441,0.00005270,-0.000061 45,-0.00000480,-0.00004288,0.00008342,-0.00013267,0.00016031,0.0000453 6,0.00004218,-0.00000879,0.00000499,0.00001798,-0.00000498,0.00000366, -0.00000916,-0.00003075,0.00000157,0.00000038,0.00001196,0.01694841,0. 01105188,-0.00461173,-0.11760148,-0.12502758,0.03327674,-0.00018840,0. 00138135,-0.00015226,0.12310839,0.12299501,0.00313035,-0.00051438,0.01 330059,0.00224066,0.00104218,-0.00119212,-0.00224981,-0.00064666,0.000 19594,-0.00015150,-0.00002474,-0.00013694,-0.00002195,0.00007406,-0.00 018753,0.00001497,-0.00009761,0.00000795,0.00030772,-0.00053594,0.0006 2379,0.00020902,0.00016463,-0.00012123,0.00000853,0.00005328,-0.000002 92,0.00003897,-0.00003075,-0.00012299,0.00001158,-0.00001219,0.0000658 8,0.00584902,0.00370150,0.00106275,0.06207007,0.03225129,-0.05061630,- 0.00221896,-0.00024729,-0.00714840,-0.06939435,-0.03494394,0.04254003, 0.00128281,0.00185411,-0.00266317,-0.00034819,-0.00009535,0.00008727,0 .00038961,-0.00018255,-0.00012337,-0.00012389,-0.00088482,0.00013839,- 0.00002474,-0.00000563,-0.00001808,0.00008750,-0.00014099,0.00006076,- 0.00007329,0.00003498,-0.00005242,-0.00000791,-0.00001964,0.00000620,- 0.00003680,-0.00002892,0.00000509,0.00000285,0.00000157,0.00001158,0.0 0000557,-0.00000700,-0.00000621,0.00314705,0.02828810,-0.00009305,-0.0 5755139,0.00206495,0.00605675,-0.00299661,0.00257766,0.00404665,0.0035 2881,-0.02462548,0.00015566,0.05271864,-0.00188728,0.00095285,0.000261 14,0.00006729,0.00026017,-0.00008272,0.00000419,0.00023270,0.00001233, 0.00105889,0.00084823,-0.00029808,0.00003184,-0.00003964,0.00004921,-0 .00018725,0.00004394,-0.00008198,0.00003575,-0.00002619,0.00006779,0.0 0001348,0.00000806,0.00000292,0.00002235,0.00001826,-0.00001038,0.0000 0605,0.00000038,-0.00001219,-0.00000700,0.00000487,0.00000216,-0.00071 532,-0.01507116,0.00080232,0.00556327,-0.33507997,0.00584279,0.0027400 9,0.00004893,-0.00040595,0.00208461,-0.00993004,-0.00023342,-0.0088309 8,0.35772860,-0.00240620,-0.00091008,-0.00772058,-0.00086607,-0.000207 40,0.00061896,0.00127285,-0.00006826,-0.00017216,0.00008038,0.00027145 ,0.00017756,-0.00007180,-0.00003026,0.00002512,-0.00010152,0.00014414, -0.00009130,-0.00019114,0.00027657,-0.00029242,-0.00007659,-0.00005918 ,0.00003220,0.00002640,-0.00000935,0.00000613,-0.00000204,0.00001196,0 .00006588,-0.00000621,0.00000216,-0.00002202,0.00072156,-0.00688776,0. 00518591,0.00577416,0.00700411,-0.03634491,0.00398150,-0.00038974,0.01 114037,-0.00052322,0.00676758,0.00173150,-0.00761206,-0.00591594,0.025 65974\\-0.00001275,-0.00001501,0.00003599,0.00001275,0.00001501,-0.000 03599,-0.00000871,-0.00000361,-0.00000234,0.00000118,0.00000394,-0.000 00870,0.00000871,0.00000361,0.00000234,-0.00000118,-0.00000394,0.00000 870,-0.00001797,0.00000686,0.00002690,0.00001323,-0.00001461,0.0000060 9,0.00000781,-0.00000260,-0.00001610,-0.00000904,0.00000664,-0.0000095 6,-0.00000267,0.00000554,-0.00000532,0.00001797,-0.00000686,-0.0000269 0,-0.00001323,0.00001461,-0.00000609,-0.00000781,0.00000260,0.00001610 ,0.00000904,-0.00000664,0.00000956,0.00000267,-0.00000554,0.00000532\\ \@
THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 3 minutes 31.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 15:13:45 2013.