CCL:G: Problem in Guassian freq calculation
- From: Jamin Krinsky <krinsky.jamin*o*gmail.com>
- Subject: CCL:G: Problem in Guassian freq calculation
- Date: Mon, 13 Dec 2010 11:51:16 -0800
Sent to CCL by: Jamin Krinsky [krinsky.jamin^gmail.com]
Hi Vijay,
It looks like what is actually happening is that the CPHF step is not
converging. I've seen this before and the Gaussian people suggested
tightening up the integral accuracies for this step, using
Int=Acc2E=11 (I think the default is 10). This has worked for me, but
of course the calculation takes longer. With that basis set I would
also use a tighter grid, so the keyword would be
int=(ultrafinegrid,acc2e=11) (note that that is the G09 syntax,
doesn't work with G03).
Regards,
Jamin
On Sun, Dec 12, 2010 at 11:34 PM, Vijay Kumar Tak takvijay*|*gmail.com
<owner-chemistry(0)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> http://www.ccl.net/cgi-bin/ccl/send_ccl_message>;
http://www.ccl.net/cgi-bin/ccl/send_ccl_message>;
http://www.ccl.net/chemistry/sub_unsub.shtml>;
http://www.ccl.net/spammers.txt>;
>
>