CCL:G: Problem in Guassian freq calculation

On Sun, Dec 12, 2010 at 11:34 PM, Vijay Kumar Tak takvijay*|*gmail.com <owner-chemistry^ccl.net> wrote:

Sent to CCL by: "Vijay Kumar Tak" [takvijay!=!gmail.com]
Hello,
There is a problem in calculating the frequency of an compund carrying a three positive chages. I have optimized the conformation of trication which consist of 88 atoms at B3LYP level. Then i am trying to calculate the frequency of same conformation at the same level, but the out put file is showing following error.
******************************************
Gaussian 09: IA32W-G09RevA.02 11-Jun-2009
11-Dec-2010
******************************************
%nprocshared=8
Will use up to 8 processors via shared memory.
%mem=1GB
%chk=E:\Guassian calculations\Trication\DFT-B3LYP\1Freq.chk
---------------------------------------------------------------
# freq=noraman cphf=noread b3lyp/6-311+g(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=111,11=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;
-----
1Freq
-----
Symbolic Z-matrix:
Charge = 3 Multiplicity = 1
C -14.05514 -0.30777 1.48727
C -14.84798 0.78786 1.83187
C -14.72668 1.98553 1.1309
C -13.80815 2.09126 0.08739
C -13.00564 0.99913 -0.25784
C -13.13873 -0.20414 0.4453
C -12.02369 1.11721 -1.39256
N -10.61123 1.31574 -0.91687
C -10.21931 2.04802 0.18506
C -8.85798 2.0396 0.21013
N -8.43244 1.29947 -0.87866
C -9.51721 0.87568 -1.54268
C -7.02846 1.03252 -1.25739
C -6.31137 0.08478 -0.28811
C -4.85723 -0.17144 -0.71843
C -4.1112 -1.10244 0.25006
C -2.66345 -1.3933 -0.18343
C -1.98338 -2.34883 0.80213
N -0.59636 -2.72048 0.42241
C 0.49117 -2.54755 1.18283
N 1.54931 -3.0916 0.57002
C 1.11896 -3.63833 -0.62513
C -0.21873 -3.40475 -0.71828
C 2.90508 -3.24005 1.16662
C 4.05788 -2.79091 0.26352
C 4.15705 -1.27597 0.03719
C 5.32799 -0.84492 -0.86707
C 6.72808 -1.03907 -0.25782
C 7.81353 -0.50618 -1.20285
N 9.18436 -0.67399 -0.67628
C 9.99921 0.31757 -0.28677
N 11.16496 -0.20587 0.09609
C 11.09966 -1.57792 -0.05343
C 9.86287 -1.87229 -0.53766
C 12.36011 0.5472 0.60983
C 12.2046 2.03928 0.49535
C 11.72322 2.78352 1.5785
C 11.59043 4.167 1.47547
C 11.93896 4.81416 0.29083
C 12.42509 4.07915 -0.79052
C 12.55974 2.69678 -0.68887
H -14.16351 -1.24468 2.02048
H -15.56841 0.70225 2.63662
H -15.35334 2.83171 1.38566
H -13.73327 3.01981 -0.46991
H -12.54067 -1.06719 0.16897
H -12.00763 0.21677 -2.00834
H -12.26274 1.9685 -2.0319
H -10.93532 2.49789 0.85127
H -8.17029 2.4977 0.90001
H -9.50739 0.28436 -2.44346
H -7.04881 0.61717 -2.26637
H -6.52158 1.99845 -1.3126
H -6.32711 0.51258 0.71968
H -6.8596 -0.86175 -0.23853
H -4.8469 -0.60934 -1.72349
H -4.32286 0.78307 -0.79029
H -4.10859 -0.65585 1.2512
H -4.65934 -2.04799 0.33501
H -2.66532 -1.83432 -1.18567
H -2.091 -0.46202 -0.2448
H -1.92252 -1.90434 1.79676
H -2.54458 -3.28181 0.8931
H 0.50778 -2.06831 2.14791
H 1.78181 -4.15552 -1.29704
H -0.92084 -3.67961 -1.48655
H 2.89481 -2.66901 2.09656
H 3.01414 -4.29509 1.42588
H 4.96385 -3.16166 0.75273
H 4.00588 -3.31629 -0.69665
H 4.23916 -0.76778 1.00571
H 3.23041 -0.9144 -0.42205
H 5.19336 0.21456 -1.10873
H 5.26553 -1.38324 -1.82042
H 6.91735 -2.09782 -0.05506
H 6.79544 -0.51358 0.70079
H 7.67679 0.56031 -1.38848
H 7.77557 -1.01238 -2.17006
H 9.76587 1.3689 -0.29299
H 11.93069 -2.22061 0.18476
H 9.4258 -2.81868 -0.80634
H 13.21073 0.18858 0.02858
H 12.49515 0.23879 1.64769
H 11.477 2.28761 2.51228
H 11.23562 4.73975 2.32397
H 11.85051 5.89153 0.21621
H 12.71813 4.58395 -1.70328
H 12.96438 2.13382 -1.52421

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 C35H47N6(3+)
Framework group C1[X(C35H47N6)]
Deg. of freedom 258
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 -14.055140 -0.307766 1.487270
2 6 0 -14.847981 0.787858 1.831866
3 6 0 -14.726677 1.985534 1.130895
4 6 0 -13.808148 2.091260 0.087392
5 6 0 -13.005645 0.999125 -0.257839
6 6 0 -13.138734 -0.204138 0.445304
7 6 0 -12.023692 1.117210 -1.392560
8 7 0 -10.611225 1.315743 -0.916872
9 6 0 -10.219311 2.048020 0.185057
10 6 0 -8.857979 2.039598 0.210133
11 7 0 -8.432440 1.299473 -0.878655
12 6 0 -9.517207 0.875681 -1.542684
13 6 0 -7.028455 1.032515 -1.257391
14 6 0 -6.311368 0.084778 -0.288110
15 6 0 -4.857232 -0.171438 -0.718427
16 6 0 -4.111197 -1.102435 0.250063
17 6 0 -2.663446 -1.393301 -0.183430
18 6 0 -1.983377 -2.348833 0.802131
19 7 0 -0.596363 -2.720478 0.422409
20 6 0 0.491172 -2.547550 1.182831
21 7 0 1.549314 -3.091600 0.570022
22 6 0 1.118956 -3.638332 -0.625134
23 6 0 -0.218727 -3.404747 -0.718276
24 6 0 2.905076 -3.240050 1.166616
25 6 0 4.057883 -2.790909 0.263519
26 6 0 4.157045 -1.275970 0.037194
27 6 0 5.327988 -0.844917 -0.867068
28 6 0 6.728078 -1.039068 -0.257817
29 6 0 7.813525 -0.506180 -1.202848
30 7 0 9.184359 -0.673991 -0.676284
31 6 0 9.999211 0.317569 -0.286767
32 7 0 11.164957 -0.205873 0.096087
33 6 0 11.099655 -1.577922 -0.053427
34 6 0 9.862871 -1.872290 -0.537662
35 6 0 12.360109 0.547195 0.609832
36 6 0 12.204601 2.039279 0.495350
37 6 0 11.723218 2.783523 1.578500
38 6 0 11.590427 4.166996 1.475465
39 6 0 11.938956 4.814158 0.290826
40 6 0 12.425085 4.079151 -0.790522
41 6 0 12.559738 2.696778 -0.688870
42 1 0 -14.163506 -1.244678 2.020477
43 1 0 -15.568414 0.702249 2.636615
44 1 0 -15.353339 2.831712 1.385663
45 1 0 -13.733274 3.019809 -0.469909
46 1 0 -12.540668 -1.067191 0.168965
47 1 0 -12.007630 0.216772 -2.008343
48 1 0 -12.262742 1.968498 -2.031902
49 1 0 -10.935324 2.497886 0.851274
50 1 0 -8.170292 2.497702 0.900012
51 1 0 -9.507394 0.284364 -2.443457
52 1 0 -7.048810 0.617168 -2.266372
53 1 0 -6.521579 1.998451 -1.312597
54 1 0 -6.327105 0.512579 0.719675
55 1 0 -6.859602 -0.861749 -0.238533
56 1 0 -4.846899 -0.609341 -1.723485
57 1 0 -4.322863 0.783067 -0.790291
58 1 0 -4.108592 -0.655852 1.251203
59 1 0 -4.659344 -2.047986 0.335008
60 1 0 -2.665316 -1.834321 -1.185671
61 1 0 -2.091002 -0.462021 -0.244797
62 1 0 -1.922516 -1.904336 1.796755
63 1 0 -2.544576 -3.281805 0.893097
64 1 0 0.507775 -2.068308 2.147908
65 1 0 1.781806 -4.155525 -1.297041
66 1 0 -0.920844 -3.679609 -1.486549
67 1 0 2.894807 -2.669013 2.096559
68 1 0 3.014140 -4.295093 1.425876
69 1 0 4.963853 -3.161656 0.752730
70 1 0 4.005879 -3.316291 -0.696652
71 1 0 4.239162 -0.767781 1.005710
72 1 0 3.230411 -0.914403 -0.422050
73 1 0 5.193359 0.214561 -1.108726
74 1 0 5.265526 -1.383240 -1.820424
75 1 0 6.917350 -2.097818 -0.055060
76 1 0 6.795441 -0.513577 0.700785
77 1 0 7.676786 0.560314 -1.388484
78 1 0 7.775572 -1.012384 -2.170056
79 1 0 9.765873 1.368902 -0.292993
80 1 0 11.930692 -2.220611 0.184757
81 1 0 9.425801 -2.818683 -0.806338
82 1 0 13.210734 0.188576 0.028579
83 1 0 12.495149 0.238787 1.647686
84 1 0 11.477000 2.287609 2.512282
85 1 0 11.235617 4.739753 2.323972
86 1 0 11.850508 5.891527 0.216208
87 1 0 12.718127 4.583952 -1.703277
88 1 0 12.964379 2.133818 -1.524213
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1679224 0.0103802 0.0099533
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 1184 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
1184 basis functions, 1852 primitive gaussians, 1225 cartesian basis functions
148 alpha electrons 148 beta electrons
nuclear repulsion energy 3740.7282424628 Hartrees.
NAtoms= 88 NActive= 88 NUniq= 88 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T
One-electron integrals computed using PRISM.
NBasis= 1184 RedAO= T NBF= 1184
NBsUse= 1184 1.00D-06 NBFU= 1184
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (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.
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.
Restarting incremental Fock formation.
SCF Done: E(RB3LYP) = -1690.21228532 A.U. after 28 cycles
Convg = 0.5107D-08 -V/T = 2.0046
Range of M.O.s used for correlation: 1 1184
NBasis= 1184 NAE= 148 NBE= 148 NFC= 0 NFV= 0
NROrb= 1184 NOA= 148 NOB= 148 NVA= 1036 NVB= 1036

**** Warning!!: The largest alpha MO coefficient is 0.12683417D+03

PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 centers at a time, making 23 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T 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=11111111111111111111111111111111111111111111111111
IDoAtm=11111111111111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 267 degrees of freedom in the 1st order CPHF. IDoFFX=5.
267 vectors produced by pass 0 Test12= 1.53D-13 1.00D-09 XBig12= 3.87D+02 6.76D+00.
AX will form 15 AO Fock derivatives at one time.
267 vectors produced by pass 1 Test12= 1.53D-13 1.00D-09 XBig12= 8.56D+01 1.11D+00.
264 vectors produced by pass 2 Test12= 1.53D-13 1.00D-09 XBig12= 5.91D-01 5.93D-02.
264 vectors produced by pass 3 Test12= 1.53D-13 1.00D-09 XBig12= 2.23D-03 3.14D-03.
264 vectors produced by pass 4 Test12= 1.53D-13 1.00D-09 XBig12= 4.09D-06 1.29D-04.
264 vectors produced by pass 5 Test12= 1.53D-13 1.00D-09 XBig12= 6.15D-09 4.16D-06.
258 vectors produced by pass 6 Test12= 1.53D-13 1.00D-09 XBig12= 1.40D-11 2.66D-07.
236 vectors produced by pass 7 Test12= 1.53D-13 1.00D-09 XBig12= 5.06D-13 2.87D-08.
219 vectors produced by pass 8 Test12= 1.53D-13 1.00D-09 XBig12= 2.56D-14 6.21D-09.
199 vectors produced by pass 9 Test12= 1.53D-13 1.00D-09 XBig12= 2.12D-14 5.20D-09.
177 vectors produced by pass 10 Test12= 1.53D-13 1.00D-09 XBig12= 2.01D-14 5.01D-09.
Internal consistency error detected in FileIO for unit 1 I= 7 J= 0 IFail= 1.

dumping /fiocom/, unit = 1 NFiles = 88 SizExt = 32768 WInBlk = 512
defal = F LstWrd = -1962280960 FType=2 FMxFil=10000

Number 0 0 0 0 0 0 0 501
Base 11258363 10315776 73707520 18034688 11021824 362994176-1962321632 23552
End 11720192 10317312 92399104 22244864 11023360 772379936-1962280960 24552
End1 11720192 10317312 92399104 22244864 11023360 772379936-1962280960 24576
Wr Pntr 11258363 10315776 73707520 18034688 11021824 362994176 1757205680 23552
Rd Pntr 11258363 10315776 73707520 18034688 11021824 362994176 1757205680 23552
Length 461829 1536 18691584 4210176 1536 409385760 40672 1000

Number 502 503 507 508 511 514 515 516
Base 275968 96256 97280 284160 225280 5214208 2407936 303104
End 279797 96829 98033 284175 260526 5915728 5214016 2407664
End1 280064 97280 98304 284672 260608 5916160 5214208 2407936
Wr Pntr 275968 96256 97280 284160 225280 5214208 2407936 303104
Rd Pntr 275968 96256 97280 284160 225280 5214208 2407936 303104
Length 3829 573 753 15 35246 701520 2806080 2104560

Number 517 518 520 521 522 523 524 526
Base 10208768 8103936 301568 268800 11019264 10313216 11720192 14526976
End 10312960 10208496 301573 268835 11021632 10315584 13122048 15928832
End1 10313216 10208768 302080 269312 11021824 10315776 13122048 15928832
Wr Pntr 10208768 8103936 301568 268800 11019264 10313216 11720192 14526976
Rd Pntr 10208768 8103936 301568 268800 11019264 10313216 11720192 14526976
Length 104192 2104560 5 35 2368 2368 1401856 1401856

Number 528 530 532 534 536 538 545 547
Base 13122048 10317312 13825024 15928832 16630784 17332736 11025408 11026944
End 13823568 11018832 14526544 16630352 17332304 18034256 11025422 11029312
End1 13824000 11019264 14526976 16630784 17332736 18034688 11025920 11029504
Wr Pntr 13122048 10317312 13825024 15928832 16630784 17332736 11025408 11026944
Rd Pntr 13122048 10317312 13825024 15928832 16630784 17332736 11025408 11026944
Length 701520 701520 701520 701520 701520 701520 14 2368

Number 548 551 552 559 562 563 565 569
Base 22946816 267264 22016 43008 260608 13824000 283648 11024896
End 24348672 267289 22032 43009 266545 13824592 283865 11024897
End1 24348672 267776 22528 43520 266752 13825024 284160 11025408
Wr Pntr 22946816 267264 22016 43008 260608 13824000 283648 11024896
Rd Pntr 22946816 267264 22016 43008 260608 13824000 283648 11024896
Length 1401856 25 16 1 5937 592 217 1

Number 571 575 577 579 580 581 582 583
Base 22244864 100864 282112 266752 41472 282624 280064 43520
End 22946384 225207 282138 266796 42677 283248 281840 43565
End1 22946816 225280 282624 267264 43008 283648 282112 44032
Wr Pntr 22244864 100864 282112 266752 41472 282624 280064 43520
Rd Pntr 22244864 100864 282112 266752 41472 282624 280064 43520
Length 701520 124343 26 44 1205 624 1776 45

Number 584 588 590 598 600 603 605 606
Base 284672 24348672 93810176 44032 11103744 302080 302592 11023360
End 285200 26453232 281116016 44034 11104647 302081 302593 11024544
End1 285696 26453504 281116160 44544 11104768 302592 303104 11024896
Wr Pntr 284672 24348672 93810176 44032 11103744 302080 302592 11023360
Rd Pntr 284672 24348672 93810176 44032 11103744 302080 302592 11023360
Length 528 2104560 187305840 2 903 1 1 1184

Number 607 619 634 670 674 685 694 695
Base 11025920 285696 92399104 269312 98304 5916160 11029504 298496
End 11026512 298421 93809785 275761 98936 7318016 11031872 301252
End1 11026944 298496 93810176 275968 99328 7318016 11032064 301568
Wr Pntr 11025920 285696 92399104 269312 98304 5916160 11029504 298496
Rd Pntr 11025920 285696 92399104 269312 98304 5916160 11029504 298496
Length 592 12725 1410681 6449 632 1401856 2368 2756

Number 698 742 989 991 992 993 994 995
Base 267776 7318016 24576 37888 37376 23040 20480 22528
End 268304 8103928 37076 41169 37381 23140 20510 22538
End1 268800 8103936 37376 41472 37888 23552 20992 23040
Wr Pntr 267776 7318016 24576 37888 37376 23040 20480 22528
Rd Pntr 267776 7318016 24576 37888 37376 23040 20480 22528
Length 528 785912 12500 3281 5 100 30 10

Number 996 997 998 999 2999 3001 3003 3005
Base 21504 99328 20992 44544 11032064 28558848 281116160 69497856
End 21604 100571 21192 95796 11103353 69497424 322054736 71602416
End1 22016 100864 21504 96256 11103744 69497856 322055168 71602688
Wr Pntr 21504 99328 20992 44544 11032064 28558848 281116160 69497856
Rd Pntr 21504 99328 20992 44544 11032064 28558848 281116160 69497856
Length 100 1243 200 51252 71289 40938576 40938576 2104560

Number 3007 3026 9994 9995 9996 9997 9998 9999
Base 71602688 27856896 1181765696 772379936 1757205680 11104768 322055168 26453504
End 73707248 28558416 1757205680 1181765696-1962321632 11258363 362993744 27856544
End1 73707520 28558848 1757205680 1181765696-1962321632 11258363 362994176 27856896
Wr Pntr 71602688 27856896 1181765696 772379936 1757205680 11104768 322055168 26453504
Rd Pntr 71602688 27856896 1181765696 772379936 1757205680 11104768 322055168 26453504
Length 2104560 701520 575439984 409385760 575439984 153595 40938576 1403040

dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 0 WInBlk = 512
defal = F LstWrd = 2838528 FType=2 FMxFil=10000

Number 0 508 522 536 538 634 998
Base 2836784 20480 20695 1433744 2135264 23063 20495
End 2838528 20495 23063 2135264 2836784 1433744 20695
End1 2838528 20495 23063 2135264 2836784 1433744 20695
Wr Pntr 2836784 20480 20695 1433744 2135264 23063 20495
Rd Pntr 2836784 20480 20695 1433744 2135264 23063 20495
Length 1744 15 2368 701520 701520 1410681 200

dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 67072 FType=2 FMxFil=10000

Number 0
Base 20480
End 67072
End1 67072
Wr Pntr 20480
Rd Pntr 20480
Length 46592
Error termination in NtrErr:
NtrErr called from FIOCnC.

Can anybody tell me that what is the problem in my calculation and why it is coming and what is its solution? Thank you very much in advance.
With regards,
Vijay Tak

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