no scf iteration !

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9:14:39 AM PDT - Mon, Jul 22nd 2013

Hi

after revising the input as the following I get another error :

                                NWChem DFT Module

                                -----------------

                                    TiO2-Au-a

 Caching 1-el integrals 

  Time after variat. SCF:    527.6

  Time prior to 1st pass:    527.6

0:Terminate signal was sent, status=: 15
(rank:0 hostname:node118.hpc pid:15942):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0
36 total processes killed (some possibly by mpirun during cleanup)

input:

echo
start
title "TiO2-Au-a"

memory stack 1000 mb heap 1000 mb global 10000 mb noverify
Hi

set lindep:tol 1d-8
set int=acc_std 1d-14

print low
charge 0
GEOMETRY units angstroms
Ti 0.000000 1.479500 3.247740
Ti 0.000000 4.438500 3.247740
Ti 0.000000 7.397500 3.247740
Ti 0.000000 10.356500 3.247740
Ti 6.495480 1.479500 3.247740
Ti 6.495480 4.438500 3.247740
Ti 6.495480 7.397500 3.247740
Ti 6.495480 10.356500 3.247740
Ti 3.247740 1.479500 0.000000
Ti 3.247740 4.438500 0.000000
Ti 3.247740 7.397500 0.000000
Ti 3.247740 10.356500 0.000000
Ti 9.743220 1.479500 0.000000
Ti 9.743220 4.438500 0.000000
Ti 9.743220 7.397500 0.000000
Ti 9.743220 10.356500 0.000000
Ti 3.247740 0.000000 3.247740
Ti 3.247740 2.959000 3.247740
Ti 3.247740 5.918000 3.247740
Ti 3.247740 8.877000 3.247740
Ti 0.000000 0.000000 0.000000
Ti 0.000000 2.959000 0.000000
Ti 0.000000 5.918000 0.000000
Ti 0.000000 8.877000 0.000000
Ti 9.743220 0.000000 3.247740
Ti 9.743220 2.959000 3.247740
Ti 9.743220 5.918000 3.247740
Ti 9.743220 8.877000 3.247740
Ti 6.495480 0.000000 0.000000
Ti 6.495480 2.959000 0.000000
Ti 6.495480 5.918000 0.000000
Ti 6.495480 8.877000 0.000000
Ti 12.990740 1.479500 3.247740
Ti 12.990740 4.438500 3.247740
Ti 12.990740 7.397500 3.247740
Ti 12.990740 10.356500 3.247740
Ti 12.990740 0.000000 0.000000
Ti 12.990740 2.959000 0.000000
Ti 12.990740 5.918000 0.000000
Ti 12.990740 8.877000 0.000000
Ti 0.000000 -1.479500 3.247740
Ti 6.495480 -1.479500 3.247740
Ti 3.247740 -1.479500 0.000000
Ti 9.743220 -1.479500 0.000000
Ti 3.247740 -2.959000 3.247740
Ti 0.000000 -2.959000 0.000000
Ti 9.743220 -2.959000 3.247740
Ti 6.495480 -2.959000 0.000000
Ti 12.990740 -1.479500 3.247740
Ti 12.990740 -2.959000 0.000000
O 3.247740 1.479500 4.513710
O 3.247740 4.438500 4.513710
O 3.247740 7.397500 4.513710
O 3.247740 10.356500 4.513710
O 0.000000 1.479500 1.265970
O 0.000000 4.438500 1.265970
O 0.000000 7.397500 1.265970
O 0.000000 10.356500 1.265970
O 9.743220 1.479500 4.513710
O 9.743220 4.438500 4.513710
O 9.743220 7.397500 4.513710
O 9.743220 10.356500 4.513710
O 6.495480 1.479500 1.265970
O 6.495480 4.438500 1.265970
O 6.495480 7.397500 1.265970
O 6.495480 10.356500 1.265970
O 3.247740 1.479500 1.981770
O 3.247740 4.438500 1.981770
O 3.247740 7.397500 1.981770
O 3.247740 10.356500 1.981770
O 0.000000 1.479500 -1.265970
O 0.000000 4.438500 -1.265970
O 0.000000 7.397500 -1.265970
O 0.000000 10.356500 -1.265970
O 9.743220 1.479500 1.981770
O 9.743220 4.438500 1.981770
O 9.743220 7.397500 1.981770
O 9.743220 10.356500 1.981770
O 1.265970 0.000000 3.247740
O 1.265970 2.959000 3.247740
O 1.265970 5.918000 3.247740
O 1.265970 8.877000 3.247740
O 7.761450 0.000000 3.247740
O 7.761450 2.959000 3.247740
O 7.761450 5.918000 3.247740
O 7.761450 8.877000 3.247740
O 4.513710 0.000000 0.000000
O 4.513710 2.959000 0.000000
O 4.513710 5.918000 0.000000
O 4.513710 8.877000 0.000000
O 11.009190 0.000000 0.000000
O 11.009190 2.959000 0.000000
O 11.009190 5.918000 0.000000
O 11.009190 8.877000 0.000000
O 5.229510 0.000000 3.247740
O 5.229510 2.959000 3.247740
O 5.229510 5.918000 3.247740
O 5.229510 8.877000 3.247740
O 1.981770 0.000000 0.000000
O 1.981770 2.959000 0.000000
O 1.981770 5.918000 0.000000
O 1.981770 8.877000 0.000000
O 11.725000 0.000000 3.247740
O 11.725000 2.959000 3.247740
O 11.725000 5.918000 3.247740
O 11.725000 8.877000 3.247740
O 8.477250 0.000000 0.000000
O 8.477250 2.959000 0.000000
O 8.477250 5.918000 0.000000
O 8.477250 8.877000 0.000000
O 12.990740 1.479500 1.265970
O 12.990740 4.438500 1.265970
O 12.990740 7.397500 1.265970
O 12.990740 10.356500 1.265970
O 12.990740 1.479500 -1.265970
O 12.990740 4.438500 -1.265970
O 12.990740 7.397500 -1.265970
O 12.990740 10.356500 -1.265970
O 14.256710 0.000000 3.247740
O 14.256710 2.959000 3.247740
O 14.256710 5.918000 3.247740
O 14.256710 8.877000 3.247740
O 14.972510 0.000000 0.000000
O 14.972510 2.959000 0.000000
O 14.972510 5.918000 0.000000
O 14.972510 8.877000 0.000000
O -1.265850 0.000000 3.247740
O -1.265850 2.959000 3.247740
O -1.265850 5.918000 3.247740
O -1.265850 8.877000 3.247740
O -1.981770 0.000000 0.000000
O -1.981770 2.959000 0.000000
O -1.981770 5.918000 0.000000
O -1.981770 8.877000 0.000000
O 14.257000 11.836000 3.248000
O 11.725000 11.836000 3.248000
O 11.009000 11.836000 0.000000
O 8.477000 11.836000 0.000000
O 7.761000 11.836000 3.248000
O 5.230000 11.836000 3.248000
O 4.514000 11.836000 0.000000
O 1.982000 11.836000 0.000000
O 1.266000 11.836000 3.248000
O -1.266000 11.836000 3.248000
O 12.991000 -1.479000 -1.266000
O 12.991000 -1.479000 1.266000
O 9.743000 -1.479000 1.982000
O 9.743000 -1.479000 4.514000
O 6.496000 -1.479000 1.266000
O 3.248000 -1.479000 1.982000
O 3.248000 -1.479000 4.514000
O 0.000000 -1.479000 -1.266000
O 0.000000 -1.479000 1.266000
O 6.495000 10.357000 -1.266000
O 1.265970 -2.959000 3.247740
O 7.761450 -2.959000 3.247740
O 4.513710 -2.959000 0.000000
O 11.009190 -2.959000 0.000000
O 5.229510 -2.959000 3.247740
O 1.981770 -2.959000 0.000000
O 11.725000 -2.959000 3.247740
O 8.477250 -2.959000 0.000000
O 14.256710 -2.959000 3.247740
O 14.972510 -2.959000 0.000000
O -1.265850 -2.959000 3.247740
O -1.981770 -2.959000 0.000000
O 12.991000 -4.438000 -1.266000
O 12.991000 -4.438000 1.266000
O 9.743000 -4.438000 1.982000
O 9.743000 -4.438000 4.514000
O 6.496000 -4.438000 1.266000
O 3.248000 -4.438000 1.982000
O 3.248000 -4.438000 4.514000
O 0.000000 -4.438000 -1.266000
O 0.000000 -4.438000 1.266000
O 6.495000 -4.439000 -1.266000
O 6.495000 -1.479000 -1.266000
Au 6.495000 5.918000 -2.000000
Au 6.495000 2.959000 -2.000000
Au 6.495000 0.000000 -2.000000
Au 6.495000 4.438500 -4.000000
Au 6.495000 1.479500 -4.000000
Au 4.495000 4.438500 -3.000000
Au 4.495000 1.479500 -3.000000
Au 8.495000 4.438500 -3.000000
Au 8.495000 1.479500 -3.000000
Au 8.000000 2.959000 -5.000000
H 3.247740 11.309360 3.964110
H 9.743220 11.309360 3.964110
H 0.000000 9.960830 -2.292350
H 12.990740 9.960830 -2.292350
H 15.339180 0.000000 1.037090
H 15.339180 2.959000 1.037090
H 15.339180 5.918000 1.037090
H 15.339180 8.877000 1.037090
H -2.348440 0.000000 1.037090
H -2.348440 2.959000 1.037090
H -2.348440 5.918000 1.037090
H -2.348440 8.877000 1.037090
H 14.495050 12.114710 4.285140
H 11.487010 12.114760 4.285140
H 11.247370 12.114610 1.037090
H 8.238590 12.114570 1.037090
H 7.998960 12.114780 4.285140
H 4.992040 12.114780 4.285140
H 4.752420 12.114570 1.037090
H 1.743640 12.114620 1.037090
H 1.504020 12.114730 4.285140
H -1.504020 12.114730 4.285140
H 6.495000 9.961000 -2.292000
H 15.339180 -2.959000 1.037090
H -2.348440 -2.959000 1.037090
H 0.000000 -5.390960 -0.716570
H -1.504220 -3.237610 4.284830
H 3.248000 -4.042050 5.540270
H 9.743000 -4.042050 5.540270
H 3.248100 -5.390900 2.531530
H 9.742920 -5.390900 2.531530
H 0.000000 -4.042150 2.292310
H 14.495100 -3.237600 4.284830
H 12.991100 -5.390960 -0.716570
H 12.991000 -4.042150 2.292310
H 6.495000 -4.834000 -2.292000

end

basis spherical
H library 3-21g
O library 3-21g
Ti library "lanl2dz ecp"
Au library "lanl2dz ecp"
end

ecp
Ti library "lanl2dz ecp"
Au library "lanl2dz ecp"

end

scf
semidirect memsize 2000000000 filesize 0

thresh 1e-5

end

DRIVER

 MAXITER 200

 XYZ a.xyz

END

dft

 xc b3lyp

 mult 1

 DIRECT

 vectors output a.movecs 

 ITERATIONS 500

 end

task dft optimize

I appreciate any comment to figure it out. Many Thanks, m