From owner-chemistry ":at:" ccl.net Mon Dec 13 15:47:01 2010 From: "Jamin Krinsky krinsky.jamin[A]gmail.com" To: CCL Subject: CCL:G: Problem in Guassian freq calculation Message-Id: <-43376-101213145155-18022-ftJKOUwlFLBFyDKJ/RP3bg*server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 13 Dec 2010 11:51:16 -0800 MIME-Version: 1.0 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 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> > >