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高斯小白 现在做毕业设计 以下是优化的白藜芦醇糖苷的阳离子自由基输出结果 出现的问题是提交学校的服务器,老是算不完,是不是我的构型有问题。请各位大神解惑,不胜感激。
Entering Gaussian System, Link 0=g09
Input=opt-Bg1-3OHyang3.gjf
Output=opt-Bg1-3OHyang3.log
Initial command:
/home/chem/g09/l1.exe /home/chem/g09/scratch/Gau-18269.inp -scrdir=/home/chem/g09/scratch/
Entering Link 1 = /home/chem/g09/l1.exe PID= 18271.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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
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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 A.02,
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, 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, 2009.
******************************************
Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
12-May-2015
******************************************
%mem=200MW
%nprocshared=4
Will use up to 4 processors via shared memory.
-------------------------------------------
# freq ub3lyp/6-311g(d,p) 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=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2/1,2,3;
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;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 1
C -1.91851 2.49296 -0.07358
C -1.45529 1.19156 -0.04413
C -0.07071 0.98263 -0.06865
C 0.90239 2.04425 -0.05759
C 0.45291 3.34306 -0.08529
C -0.96309 3.63287 -0.1017
H -2.97421 2.7247 -0.05134
H 0.25579 -0.05012 -0.0928
H 1.13016 4.18735 -0.09231
C 4.67615 -1.18813 0.02169
C 6.00524 -1.56026 0.04069
C 7.00029 -0.56252 0.05224
C 6.6237 0.80261 0.04463
C 5.29982 1.15601 0.02553
C 4.27658 0.16933 0.01228
H 3.91468 -1.96022 0.01273
H 6.26989 -2.60826 0.04677
H 7.41012 1.54642 0.05522
H 5.04526 2.20819 0.022
O -1.42833 4.77193 -0.12216
O -2.21598 0.0669 0.03622
O 8.31097 -0.79343 0.07105
C 2.31336 1.71779 -0.03905
C 2.87239 0.47374 -0.00955
H 2.9689 2.58215 -0.04722
H 2.22586 -0.39848 -0.00325
C 8.81147 -2.14059 0.08237
H 8.50033 -2.67486 -0.81846
H 8.47448 -2.66928 0.97716
H 9.89349 -2.04327 0.09764
C -3.53415 -0.00445 -0.6049
C -3.61741 -1.41264 -1.2301
C -3.81036 -2.53932 -0.2028
C -4.67751 -0.97536 1.46555
C -4.6272 0.19499 0.46289
H -4.27739 -3.37006 -0.74319
H -2.69332 -1.59978 -1.78537
H -5.59274 -0.91471 2.053
H -5.57492 0.21748 -0.08086
O -4.75609 -2.22242 0.81915
C -2.49062 -3.08513 0.38111
H -2.73851 -3.86366 1.10844
H -1.93142 -2.31099 0.90421
O -1.63221 -3.55595 -0.65295
H -1.89456 -4.45065 -0.89127
O -3.63101 -0.86456 2.41441
H -2.79678 -0.75165 1.94253
H -4.14504 1.21849 2.0313
O -4.45854 1.42642 1.14024
O -4.73156 -1.29395 -2.12068
H -4.76589 -2.05911 -2.70362
H -4.10066 0.59695 -2.32346
O -3.58478 0.97045 -1.59125
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
Stoichiometry C21H23O9(1+)
Framework group C1[X(C21H23O9)]
Deg. of freedom 153
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 -1.918509 2.492957 -0.073576
2 6 0 -1.455289 1.191556 -0.044129
3 6 0 -0.070711 0.982633 -0.068651
4 6 0 0.902392 2.044249 -0.057591
5 6 0 0.452908 3.343058 -0.085292
6 6 0 -0.963094 3.632869 -0.101704
7 1 0 -2.974210 2.724701 -0.051335
8 1 0 0.255794 -0.050121 -0.092804
9 1 0 1.130156 4.187351 -0.092306
10 6 0 4.676150 -1.188130 0.021688
11 6 0 6.005243 -1.560256 0.040693
12 6 0 7.000290 -0.562520 0.052235
13 6 0 6.623701 0.802610 0.044629
14 6 0 5.299824 1.156013 0.025527
15 6 0 4.276577 0.169329 0.012277
16 1 0 3.914682 -1.960216 0.012727
17 1 0 6.269891 -2.608264 0.046770
18 1 0 7.410115 1.546418 0.055217
19 1 0 5.045257 2.208186 0.022000
20 8 0 -1.428329 4.771928 -0.122163
21 8 0 -2.215982 0.066898 0.036224
22 8 0 8.310971 -0.793428 0.071052
23 6 0 2.313364 1.717786 -0.039047
24 6 0 2.872390 0.473740 -0.009548
25 1 0 2.968901 2.582151 -0.047223
26 1 0 2.225864 -0.398476 -0.003253
27 6 0 8.811473 -2.140594 0.082373
28 1 0 8.500327 -2.674858 -0.818459
29 1 0 8.474479 -2.669278 0.977158
30 1 0 9.893485 -2.043274 0.097643
31 6 0 -3.534154 -0.004453 -0.604897
32 6 0 -3.617413 -1.412636 -1.230095
33 6 0 -3.810361 -2.539315 -0.202796
34 6 0 -4.677514 -0.975356 1.465549
35 6 0 -4.627197 0.194985 0.462885
36 1 0 -4.277392 -3.370060 -0.743188
37 1 0 -2.693321 -1.599777 -1.785370
38 1 0 -5.592736 -0.914712 2.053003
39 1 0 -5.574924 0.217478 -0.080859
40 8 0 -4.756092 -2.222420 0.819154
41 6 0 -2.490615 -3.085134 0.381111
42 1 0 -2.738512 -3.863663 1.108439
43 1 0 -1.931416 -2.310986 0.904208
44 8 0 -1.632210 -3.555949 -0.652946
45 1 0 -1.894556 -4.450647 -0.891267
46 8 0 -3.631007 -0.864562 2.414409
47 1 0 -2.796779 -0.751648 1.942532
48 1 0 -4.145044 1.218491 2.031297
49 8 0 -4.458541 1.426419 1.140237
50 8 0 -4.731561 -1.293954 -2.120678
51 1 0 -4.765886 -2.059110 -2.703619
52 1 0 -4.100664 0.596946 -2.323457
53 8 0 -3.584781 0.970445 -1.591250
---------------------------------------------------------------------
Rotational constants (GHZ): 0.2472748 0.0612896 0.0524973
Standard basis: 6-311G(d,p) (5D, 7F)
There are 678 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
678 basis functions, 1144 primitive gaussians, 708 cartesian basis functions
110 alpha electrons 110 beta electrons
nuclear repulsion energy 2912.3825168947 Hartrees.
NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 678 RedAO= T NBF= 678
NBsUse= 678 1.00D-06 NBFU= 678
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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:
Alpha Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (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 of the initial guess is 1-A.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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.
EnCoef did 2 forward-backward iterations
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 2 forward-backward iterations
Restarting incremental Fock formation.
SCF Done: E(UB3LYP) = -1491.12220786 A.U. after 24 cycles
Convg = 0.8302D-08 -V/T = 2.0035
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
DiagDN has N= 678 LTot= 2066 but NE2= 3 cannot use DSYEVD.
Range of M.O.s used for correlation: 1 678
NBasis= 678 NAE= 110 NBE= 110 NFC= 0 NFV= 0
NROrb= 678 NOA= 110 NOB= 110 NVA= 568 NVB= 568
**** Warning!!: The largest alpha MO coefficient is 0.16457889D+02
**** Warning!!: The smallest alpha delta epsilon is 0.26458124D-01
**** Warning!!: The largest beta MO coefficient is 0.16457889D+02
**** Warning!!: The smallest beta delta epsilon is 0.26458124D-01
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 18 centers at a time, making 3 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
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