From owner-chemistry@ccl.net Mon Dec 13 14:37:00 2010 From: "fatemeh moosavi fatemeh.moosavi##gmail.com" To: CCL Subject: CCL:G: Problem in Guassian freq calculation Message-Id: <-43374-101213063451-1085-qLsWPmA03E5mP1+jlbmL+g~!~server.ccl.net> X-Original-From: fatemeh moosavi Content-Type: multipart/alternative; boundary=0016e6d971090475b3049749172e Date: Mon, 13 Dec 2010 03:34:21 -0800 MIME-Version: 1.0 Sent to CCL by: fatemeh moosavi [fatemeh.moosavi]|[gmail.com] --0016e6d971090475b3049749172e Content-Type: text/plain; charset=ISO-8859-1 Dear Vijay Tak I think if you delete "cphf=noread", your job will run without error. 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> > > --0016e6d971090475b3049749172e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Vijay Tak
I think if you delete "cphf=3Dnoread", your job will run wit= hout error.
On Sun, Dec 12, 2010 at 11:34 PM, Vijay Kumar Ta= k takvijay*|*gmail.com &= lt;owner-chemistry^ccl.net&g= t; wrote:

Sent to CCL by: "Vijay = Kumar Tak" [takvijay!=3D!gmail.com]
Hello,
There is a problem in calculating the frequency of an compund car= rying a three positive chages. I have optimized the conformation of tricati= on which consist of 88 atoms at B3LYP level. Then =A0i am trying to calcula= te the frequency of same conformation at the same level, but the out =A0put= file is showing following error.
=A0******************************************
=A0Gaussian 09: =A0IA32W-G= 09RevA.02 11-Jun-2009
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A011-Dec-2010
=A0*= *****************************************
=A0%nprocshared=3D8
=A0Will= use up to =A0 =A08 processors via shared memory.
=A0%mem=3D1GB
=A0%chk=3DE:\Guassian calculations\Trication\DFT-B3LYP\1Fr= eq.chk
=A0--------------------------------------------------------------= -
=A0# freq=3Dnoraman cphf=3Dnoread b3lyp/6-311+g(d,p) geom=3Dconnectivi= ty
=A0--------------------------------------------------------------- =A01/10=3D4,30=3D1,38=3D1,57=3D2/1,3;
=A02/12=3D2,17=3D6,18=3D5,40=3D1/2= ;
=A03/5=3D4,6=3D6,7=3D111,11=3D2,16=3D1,25=3D1,30=3D1,71=3D2,74=3D-5/1,= 2,3;
=A04//1;
=A05/5=3D2,38=3D5,98=3D1/2;
=A08/6=3D4,10=3D90,11=3D= 11/1;
=A011/6=3D1,8=3D1,9=3D11,15=3D111,16=3D1/1,2,10;
=A010/6=3D1/2;=
=A06/7=3D2,8=3D2,9=3D2,10=3D2,18=3D1,28=3D1/1;
=A07/8=3D1,10=3D1,25=3D1/= 1,2,3,16;
=A01/10=3D4,30=3D1/3;
=A099//99;
=A0-----
=A01Freq=A0-----
=A0Symbolic Z-matrix:
=A0Charge =3D =A03 Multiplicity =3D 1=
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-14.05514 =A0-0.30777 =A0 1= .48727
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-14.84798 =A0 0.78786 =A0 1.831= 87
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-14.72668 =A0 1.98553 =A0= 1.1309
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-13.80815 =A0 2.0912= 6 =A0 0.08739
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-13.00564 =A0 = 0.99913 =A0-0.25784
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-13.1387= 3 =A0-0.20414 =A0 0.4453
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-12.02369 =A0 1.11721 =A0-1.392= 56
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-10.61123 =A0 1.31574 =A0= -0.91687
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-10.21931 =A0 2.048= 02 =A0 0.18506
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-8.85798 =A0 = 2.0396 =A0 =A00.21013
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-8.432= 44 =A0 1.29947 =A0-0.87866
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-9.51721 =A0 0.87568 =A0-1.5426= 8
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-7.02846 =A0 1.03252 =A0-1= .25739
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-6.31137 =A0 0.08478 = =A0-0.28811
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-4.85723 =A0-0.1= 7144 =A0-0.71843
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-4.1112 =A0= -1.10244 =A0 0.25006
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.66345 =A0-1.3933 =A0 -0.1834= 3
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.98338 =A0-2.34883 =A0 0= .80213
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.59636 =A0-2.72048 = =A0 0.42241
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.49117 =A0-2.5= 4755 =A0 1.18283
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.54931 = =A0-3.0916 =A0 =A00.57002
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.11896 =A0-3.63833 =A0-0.6251= 3
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.21873 =A0-3.40475 =A0-0= .71828
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.90508 =A0-3.24005 = =A0 1.16662
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 4.05788 =A0-2.7= 9091 =A0 0.26352
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 4.15705 = =A0-1.27597 =A0 0.03719
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 5.32799 =A0-0.84492 =A0-0.8670= 7
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 6.72808 =A0-1.03907 =A0-0= .25782
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 7.81353 =A0-0.50618 = =A0-1.20285
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 9.18436 =A0-0.6= 7399 =A0-0.67628
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 9.99921 = =A0 0.31757 =A0-0.28677
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11.16496 =A0-0.20587 =A0 0.096= 09
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11.09966 =A0-1.57792 =A0= -0.05343
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 9.86287 =A0-1.8722= 9 =A0-0.53766
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 12.36011 =A0 = 0.5472 =A0 =A00.60983
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 12.20= 46 =A0 2.03928 =A0 0.49535
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11.72322 =A0 2.78352 =A0 1.578= 5
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11.59043 =A0 4.167 =A0 = =A0 1.47547
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11.93896 =A0 4.= 81416 =A0 0.29083
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 12.42509 = =A0 4.07915 =A0-0.79052
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 12.= 55974 =A0 2.69678 =A0-0.68887
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-14.16351 =A0-1.24468 =A0 2.020= 48
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-15.56841 =A0 0.70225 =A0= 2.63662
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-15.35334 =A0 2.831= 71 =A0 1.38566
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-13.73327 =A0= 3.01981 =A0-0.46991
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-12.54067 =A0-1.06719 =A0 0.168= 97
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-12.00763 =A0 0.21677 =A0-2.008= 34
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-12.26274 =A0 1.9685 =A0 = -2.0319
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-10.93532 =A0 2.4978= 9 =A0 0.85127
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-8.17029 =A0 2= .4977 =A0 =A00.90001
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-9.5073= 9 =A0 0.28436 =A0-2.44346
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-7.04881 =A0 0.61717 =A0-2.2663= 7
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-6.52158 =A0 1.99845 =A0-1= .3126
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-6.32711 =A0 0.51258 = =A0 0.71968
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-6.8596 =A0 -0.8= 6175 =A0-0.23853
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-4.8469 =A0= -0.60934 =A0-1.72349
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-4.32286 =A0 0.78307 =A0-0.7902= 9
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-4.10859 =A0-0.65585 =A0 1= .2512
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-4.65934 =A0-2.04799 = =A0 0.33501
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.66532 =A0-1.8= 3432 =A0-1.18567
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.091 =A0 = =A0-0.46202 =A0-0.2448
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.92252 =A0-1.90434 =A0 1.7967= 6
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.54458 =A0-3.28181 =A0 0= .8931
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.50778 =A0-2.06831 = =A0 2.14791
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.78181 =A0-4.1= 5552 =A0-1.29704
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.92084 = =A0-3.67961 =A0-1.48655
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 2.89481 =A0-2.66901 =A0 2.0965= 6
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 3.01414 =A0-4.29509 =A0 1= .42588
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 4.96385 =A0-3.16166 = =A0 0.75273
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 4.00588 =A0-3.3= 1629 =A0-0.69665
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 4.23916 = =A0-0.76778 =A0 1.00571
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 3.23041 =A0-0.9144 =A0 -0.4220= 5
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 5.19336 =A0 0.21456 =A0-1= .10873
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 5.26553 =A0-1.38324 = =A0-1.82042
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 6.91735 =A0-2.0= 9782 =A0-0.05506
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 6.79544 = =A0-0.51358 =A0 0.70079
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 7.67679 =A0 0.56031 =A0-1.3884= 8
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 7.77557 =A0-1.01238 =A0-2= .17006
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 9.76587 =A0 1.3689 = =A0 -0.29299
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11.93069 =A0-2= .22061 =A0 0.18476
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 9.4258 = =A0 -2.81868 =A0-0.80634
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 13.21073 =A0 0.18858 =A0 0.028= 58
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 12.49515 =A0 0.23879 =A0= 1.64769
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11.477 =A0 =A02.28= 761 =A0 2.51228
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11.23562 = =A0 4.73975 =A0 2.32397
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11.= 85051 =A0 5.89153 =A0 0.21621
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 12.71813 =A0 4.58395 =A0-1.703= 28
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 12.96438 =A0 2.13382 =A0= -1.52421


=A0GradGradGradGradGradGradGradGradGradGradGradGradGrad= GradGradGradGradGrad
=A0Berny optimization.
=A0Initialization pass. =A0Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-07
=A0Number= of steps in this run=3D =A0 2 maximum allowed number of steps=3D =A0 2.=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGra= d

=A0Stoichiometry =A0 =A0C35H47N6(3+)
=A0Framework group =A0C1[X(C35H47N6)]
=A0Deg. of freedom =A0 258
=A0F= ull point group =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 C1 =A0 =A0 =A0NOp =A0 1
= =A0Largest Abelian subgroup =A0 =A0 =A0 =A0 C1 =A0 =A0 =A0NOp =A0 1
=A0L= argest concise Abelian subgroup C1 =A0 =A0 =A0NOp =A0 1
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Standard orientation:
= =A0---------------------------------------------------------------------=A0Center =A0 =A0 Atomic =A0 =A0 =A0Atomic =A0 =A0 =A0 =A0 =A0 =A0 Coordin= ates (Angstroms)
=A0Number =A0 =A0 Number =A0 =A0 =A0 Type =A0 =A0 =A0 = =A0 =A0 =A0 X =A0 =A0 =A0 =A0 =A0 Y =A0 =A0 =A0 =A0 =A0 Z
=A0---------------------------------------------------------------------=A0 =A0 =A01 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-14.055= 140 =A0 -0.307766 =A0 =A01.487270
=A0 =A0 =A02 =A0 =A0 =A0 =A0 =A06 =A0 = =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-14.847981 =A0 =A00.787858 =A0 =A01.831866
=A0 =A0 =A03 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-14.7266= 77 =A0 =A01.985534 =A0 =A01.130895
=A0 =A0 =A04 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-13.8081= 48 =A0 =A02.091260 =A0 =A00.087392
=A0 =A0 =A05 =A0 =A0 =A0 =A0 =A06 =A0= =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-13.005645 =A0 =A00.999125 =A0 -0.257839
= =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-13.1387= 34 =A0 -0.204138 =A0 =A00.445304
=A0 =A0 =A07 =A0 =A0 =A0 =A0 =A06 =A0 = =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-12.023692 =A0 =A01.117210 =A0 -1.392560
=A0 =A0 =A08 =A0 =A0 =A0 =A0 =A07 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-10.6112= 25 =A0 =A01.315743 =A0 -0.916872
=A0 =A0 =A09 =A0 =A0 =A0 =A0 =A06 =A0 = =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-10.219311 =A0 =A02.048020 =A0 =A00.185057
= =A0 =A0 10 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -8.857979= =A0 =A02.039598 =A0 =A00.210133
=A0 =A0 11 =A0 =A0 =A0 =A0 =A07 =A0 =A0= =A0 =A0 =A0 0 =A0 =A0 =A0 -8.432440 =A0 =A01.299473 =A0 -0.878655
=A0 =A0 12 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -9.517207= =A0 =A00.875681 =A0 -1.542684
=A0 =A0 13 =A0 =A0 =A0 =A0 =A06 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 -7.028455 =A0 =A01.032515 =A0 -1.257391
=A0 = =A0 14 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -6.311368 =A0= =A00.084778 =A0 -0.288110
=A0 =A0 15 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 = =A0 =A0 0 =A0 =A0 =A0 -4.857232 =A0 -0.171438 =A0 -0.718427
=A0 =A0 16 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -4.111197= =A0 -1.102435 =A0 =A00.250063
=A0 =A0 17 =A0 =A0 =A0 =A0 =A06 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 -2.663446 =A0 -1.393301 =A0 -0.183430
=A0 =A0 = 18 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -1.983377 =A0 -2.= 348833 =A0 =A00.802131
=A0 =A0 19 =A0 =A0 =A0 =A0 =A07 =A0 =A0 =A0 =A0 = =A0 0 =A0 =A0 =A0 -0.596363 =A0 -2.720478 =A0 =A00.422409
=A0 =A0 20 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A00.4911= 72 =A0 -2.547550 =A0 =A01.182831
=A0 =A0 21 =A0 =A0 =A0 =A0 =A07 =A0 =A0= =A0 =A0 =A0 0 =A0 =A0 =A0 =A01.549314 =A0 -3.091600 =A0 =A00.570022
=A0= =A0 22 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A01.118956 = =A0 -3.638332 =A0 -0.625134
=A0 =A0 23 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 = =A0 =A0 0 =A0 =A0 =A0 -0.218727 =A0 -3.404747 =A0 -0.718276
=A0 =A0 24 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A02.9050= 76 =A0 -3.240050 =A0 =A01.166616
=A0 =A0 25 =A0 =A0 =A0 =A0 =A06 =A0 =A0= =A0 =A0 =A0 0 =A0 =A0 =A0 =A04.057883 =A0 -2.790909 =A0 =A00.263519
=A0= =A0 26 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A04.157045 = =A0 -1.275970 =A0 =A00.037194
=A0 =A0 27 =A0 =A0 =A0 =A0 =A06 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 =A05.327988 =A0 -0.844917 =A0 -0.867068
=A0 =A0 28 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A06.7280= 78 =A0 -1.039068 =A0 -0.257817
=A0 =A0 29 =A0 =A0 =A0 =A0 =A06 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 =A07.813525 =A0 -0.506180 =A0 -1.202848
=A0 = =A0 30 =A0 =A0 =A0 =A0 =A07 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A09.184359 = =A0 -0.673991 =A0 -0.676284
=A0 =A0 31 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 = =A0 =A0 0 =A0 =A0 =A0 =A09.999211 =A0 =A00.317569 =A0 -0.286767
=A0 =A0 32 =A0 =A0 =A0 =A0 =A07 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 11.164957= =A0 -0.205873 =A0 =A00.096087
=A0 =A0 33 =A0 =A0 =A0 =A0 =A06 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 11.099655 =A0 -1.577922 =A0 -0.053427
=A0 =A0 = 34 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A09.862871 =A0 -= 1.872290 =A0 -0.537662
=A0 =A0 35 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 = =A0 0 =A0 =A0 =A0 12.360109 =A0 =A00.547195 =A0 =A00.609832
=A0 =A0 36 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 12.204601= =A0 =A02.039279 =A0 =A00.495350
=A0 =A0 37 =A0 =A0 =A0 =A0 =A06 =A0 =A0= =A0 =A0 =A0 0 =A0 =A0 =A0 11.723218 =A0 =A02.783523 =A0 =A01.578500
=A0= =A0 38 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 11.590427 = =A0 =A04.166996 =A0 =A01.475465
=A0 =A0 39 =A0 =A0 =A0 =A0 =A06 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 11.938956 =A0 =A04.814158 =A0 =A00.290826
=A0 =A0 40 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 12.425085= =A0 =A04.079151 =A0 -0.790522
=A0 =A0 41 =A0 =A0 =A0 =A0 =A06 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 12.559738 =A0 =A02.696778 =A0 -0.688870
=A0 = =A0 42 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-14.163506 =A0= -1.244678 =A0 =A02.020477
=A0 =A0 43 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 = =A0 =A0 0 =A0 =A0 =A0-15.568414 =A0 =A00.702249 =A0 =A02.636615
=A0 =A0 44 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-15.353339= =A0 =A02.831712 =A0 =A01.385663
=A0 =A0 45 =A0 =A0 =A0 =A0 =A01 =A0 =A0= =A0 =A0 =A0 0 =A0 =A0 =A0-13.733274 =A0 =A03.019809 =A0 -0.469909
=A0 = =A0 46 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-12.540668 =A0= -1.067191 =A0 =A00.168965
=A0 =A0 47 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 = =A0 =A0 0 =A0 =A0 =A0-12.007630 =A0 =A00.216772 =A0 -2.008343
=A0 =A0 48 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0-12.262742= =A0 =A01.968498 =A0 -2.031902
=A0 =A0 49 =A0 =A0 =A0 =A0 =A01 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0-10.935324 =A0 =A02.497886 =A0 =A00.851274
=A0 = =A0 50 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -8.170292 =A0= =A02.497702 =A0 =A00.900012
=A0 =A0 51 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0= =A0 =A0 0 =A0 =A0 =A0 -9.507394 =A0 =A00.284364 =A0 -2.443457
=A0 =A0 52 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -7.048810= =A0 =A00.617168 =A0 -2.266372
=A0 =A0 53 =A0 =A0 =A0 =A0 =A01 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 -6.521579 =A0 =A01.998451 =A0 -1.312597
=A0 = =A0 54 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -6.327105 =A0= =A00.512579 =A0 =A00.719675
=A0 =A0 55 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0= =A0 =A0 0 =A0 =A0 =A0 -6.859602 =A0 -0.861749 =A0 -0.238533
=A0 =A0 56 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -4.846899= =A0 -0.609341 =A0 -1.723485
=A0 =A0 57 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0= =A0 =A0 0 =A0 =A0 =A0 -4.322863 =A0 =A00.783067 =A0 -0.790291
=A0 =A0 5= 8 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -4.108592 =A0 -0.6= 55852 =A0 =A01.251203
=A0 =A0 59 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 = =A0 0 =A0 =A0 =A0 -4.659344 =A0 -2.047986 =A0 =A00.335008
=A0 =A0 60 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -2.665316= =A0 -1.834321 =A0 -1.185671
=A0 =A0 61 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0= =A0 =A0 0 =A0 =A0 =A0 -2.091002 =A0 -0.462021 =A0 -0.244797
=A0 =A0 62 = =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -1.922516 =A0 -1.904= 336 =A0 =A01.796755
=A0 =A0 63 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 = 0 =A0 =A0 =A0 -2.544576 =A0 -3.281805 =A0 =A00.893097
=A0 =A0 64 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A00.5077= 75 =A0 -2.068308 =A0 =A02.147908
=A0 =A0 65 =A0 =A0 =A0 =A0 =A01 =A0 =A0= =A0 =A0 =A0 0 =A0 =A0 =A0 =A01.781806 =A0 -4.155525 =A0 -1.297041
=A0 = =A0 66 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 -0.920844 =A0= -3.679609 =A0 -1.486549
=A0 =A0 67 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0= =A0 0 =A0 =A0 =A0 =A02.894807 =A0 -2.669013 =A0 =A02.096559
=A0 =A0 68 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A03.0141= 40 =A0 -4.295093 =A0 =A01.425876
=A0 =A0 69 =A0 =A0 =A0 =A0 =A01 =A0 =A0= =A0 =A0 =A0 0 =A0 =A0 =A0 =A04.963853 =A0 -3.161656 =A0 =A00.752730
=A0= =A0 70 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A04.005879 = =A0 -3.316291 =A0 -0.696652
=A0 =A0 71 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 = =A0 =A0 0 =A0 =A0 =A0 =A04.239162 =A0 -0.767781 =A0 =A01.005710
=A0 =A0 72 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A03.2304= 11 =A0 -0.914403 =A0 -0.422050
=A0 =A0 73 =A0 =A0 =A0 =A0 =A01 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 =A05.193359 =A0 =A00.214561 =A0 -1.108726
=A0 = =A0 74 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A05.265526 = =A0 -1.383240 =A0 -1.820424
=A0 =A0 75 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 = =A0 =A0 0 =A0 =A0 =A0 =A06.917350 =A0 -2.097818 =A0 -0.055060
=A0 =A0 76 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A06.7954= 41 =A0 -0.513577 =A0 =A00.700785
=A0 =A0 77 =A0 =A0 =A0 =A0 =A01 =A0 =A0= =A0 =A0 =A0 0 =A0 =A0 =A0 =A07.676786 =A0 =A00.560314 =A0 -1.388484
=A0= =A0 78 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A07.775572 = =A0 -1.012384 =A0 -2.170056
=A0 =A0 79 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 = =A0 =A0 0 =A0 =A0 =A0 =A09.765873 =A0 =A01.368902 =A0 -0.292993
=A0 =A0 80 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 11.930692= =A0 -2.220611 =A0 =A00.184757
=A0 =A0 81 =A0 =A0 =A0 =A0 =A01 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 =A09.425801 =A0 -2.818683 =A0 -0.806338
=A0 = =A0 82 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 13.210734 =A0= =A00.188576 =A0 =A00.028579
=A0 =A0 83 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0= =A0 =A0 0 =A0 =A0 =A0 12.495149 =A0 =A00.238787 =A0 =A01.647686
=A0 =A0 84 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 11.477000= =A0 =A02.287609 =A0 =A02.512282
=A0 =A0 85 =A0 =A0 =A0 =A0 =A01 =A0 =A0= =A0 =A0 =A0 0 =A0 =A0 =A0 11.235617 =A0 =A04.739753 =A0 =A02.323972
=A0= =A0 86 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 11.850508 = =A0 =A05.891527 =A0 =A00.216208
=A0 =A0 87 =A0 =A0 =A0 =A0 =A01 =A0 =A0 = =A0 =A0 =A0 0 =A0 =A0 =A0 12.718127 =A0 =A04.583952 =A0 -1.703277
=A0 =A0 88 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 12.964379= =A0 =A02.133818 =A0 -1.524213
=A0--------------------------------------= -------------------------------
=A0Rotational constants (GHZ): =A0 =A0 = =A00.1679224 =A0 =A0 =A00.0103802 =A0 =A0 =A00.0099533
=A0Standard basis: 6-311+G(d,p) (5D, 7F)
=A0There are =A01184 symmetry a= dapted basis functions of A =A0 symmetry.
=A0Integral buffers will be = =A0 =A0262144 words long.
=A0Raffenetti 2 integral format.
=A0Two-ele= ctron integral symmetry is turned on.
=A01184 basis functions, =A01852 primitive gaussians, =A01225 cartesian bas= is functions
=A0 148 alpha electrons =A0 =A0 =A0148 beta electrons
= =A0 =A0 =A0 nuclear repulsion energy =A0 =A0 =A03740.7282424628 Hartrees.=A0NAtoms=3D =A0 88 NActive=3D =A0 88 NUniq=3D =A0 88 SFac=3D 7.50D-01 NA= tFMM=3D =A0 80 NAOKFM=3DT Big=3DT
=A0One-electron integrals computed using PRISM.
=A0NBasis=3D =A01184 Red= AO=3D T =A0NBF=3D =A01184
=A0NBsUse=3D =A01184 1.00D-06 NBFU=3D =A01184<= br>=A0Harris functional with IExCor=3D =A0402 diagonalized for initial gues= s.
=A0ExpMin=3D 4.38D-02 ExpMax=3D 6.29D+03 ExpMxC=3D 9.49D+02 IAcc=3D2 = IRadAn=3D =A0 =A0 =A0 =A0 0 AccDes=3D 0.00D+00
=A0HarFok: =A0IExCor=3D =A0402 AccDes=3D 0.00D+00 IRadAn=3D =A0 =A0 =A0 =A0= 0 IDoV=3D 1
=A0ScaDFX=3D =A01.000000 =A01.000000 =A01.000000 =A01.00000= 0
=A0FoFCou: FMM=3DF IPFlag=3D =A0 =A0 =A0 =A0 =A0 0 FMFlag=3D =A0 =A0 = =A0100000 FMFlg1=3D =A0 =A0 =A0 =A02001
=A0 =A0 =A0 =A0 NFxFlg=3D =A0 = =A0 =A0 =A0 =A0 0 DoJE=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT
=A0 =A0 =A0 =A0 Omega=3D =A00.000000 =A00.000000 =A01.000000 =A00.000000 = =A00.000000 ICntrl=3D =A0 =A0 500 IOpCl=3D =A00
=A0 =A0 =A0 =A0 NMat0=3D= =A0 =A01 NMatS0=3D =A0 =A01 NMatT0=3D =A0 =A00 NMatD0=3D =A0 =A01 NMtDS0= =3D =A0 =A00 NMtDT0=3D =A0 =A00
=A0 =A0 =A0 =A0 I1Cent=3D =A0 =A0 =A0 = =A0 =A0 4 NGrid=3D =A0 =A0 =A0 =A0 =A0 0.
=A0Petite list used in FoFCou.
=A0Initial guess orbital symmetries:
= =A0 =A0 =A0 Occupied =A0(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A)
=A0 =A0 =A0 Virt= ual =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A) (A)= (A) (A) (A) (A) (A) (A) (A)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 (A) (A) (A) (A)
=A0The electronic state = of the initial guess is 1-A.
=A0Requested convergence on RMS density mat= rix=3D1.00D-08 within 128 cycles.
=A0Requested convergence on MAX densit= y matrix=3D1.00D-06.
=A0Requested convergence on =A0 =A0 =A0 =A0 =A0 =A0 energy=3D1.00D-06.
= =A0No special actions if energy rises.
=A0Restarting incremental Fock fo= rmation.
=A0SCF Done: =A0E(RB3LYP) =3D =A0-1690.21228532 =A0 =A0 A.U. af= ter =A0 28 cycles
=A0 =A0 =A0 =A0 =A0 =A0 Convg =A0=3D =A0 =A00.5107D-08= =A0 =A0 =A0 =A0 =A0 =A0 -V/T =3D =A02.0046
=A0Range of M.O.s used for correlation: =A0 =A0 1 =A01184
=A0NBasis=3D = =A01184 NAE=3D =A0 148 NBE=3D =A0 148 NFC=3D =A0 =A0 0 NFV=3D =A0 =A0 0
= =A0NROrb=3D =A0 1184 NOA=3D =A0 148 NOB=3D =A0 148 NVA=3D =A01036 NVB=3D = =A01036

=A0**** Warning!!: The largest alpha MO coefficient is =A00.= 12683417D+03

=A0PrsmSu: =A0requested number of processors reduced to: =A0 1 ShMem = =A0 1 Linda.
=A0PrsmSu: =A0requested number of processors reduced to: = =A0 1 ShMem =A0 1 Linda.
=A0Symmetrizing basis deriv contribution to pol= ar:
=A0IMax=3D3 JMax=3D2 DiffMx=3D 0.00D+00
=A0G2DrvN: will do =A0 =A0 4 centers at a time, making =A0 23 passes doing = MaxLOS=3D2.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0= AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent= =3D =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D 0.00= D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D 0.00= D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDe= s=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D = =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I= 1Cent=3D =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D 0.00= D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDe= s=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D = =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I= 1Cent=3D =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D 0.00= D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDe= s=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D = =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I= 1Cent=3D =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D 0.00= D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDe= s=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D = =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I= 1Cent=3D =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDes=3D 0.00= D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D =A0 0 AccDe= s=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I1Cent=3D = =A0 0 AccDes=3D 0.00D+00.
=A0Calling FoFCou, ICntrl=3D =A03107 FMM=3DT I= 1Cent=3D =A0 0 AccDes=3D 0.00D+00.
=A0FoFDir/FoFCou used for L=3D0 through L=3D2.
=A0End of G2Drv Frequency= -dependent properties file =A0 721 does not exist.
=A0End of G2Drv Frequ= ency-dependent properties file =A0 722 does not exist.
=A0 =A0 =A0 =A0 = =A0IDoAtm=3D11111111111111111111111111111111111111111111111111
=A0 =A0 =A0 =A0 =A0IDoAtm=3D11111111111111111111111111111111111111
=A0 = =A0 =A0 =A0 =A0Differentiating once with respect to electric field.
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0with respect to dipole field.
=A0 =A0 =A0 =A0= =A0Differentiating once with respect to nuclear coordinates.
=A0 =A0 =A0 =A0 =A0There are =A0 267 degrees of freedom in the 1st order CP= HF. =A0IDoFFX=3D5.
=A0 =A0267 vectors produced by pass =A00 Test12=3D 1.= 53D-13 1.00D-09 XBig12=3D 3.87D+02 6.76D+00.
=A0AX will form =A0 =A015 A= O Fock derivatives at one time.
=A0 =A0267 vectors produced by pass =A01 Test12=3D 1.53D-13 1.00D-09 XBig12= =3D 8.56D+01 1.11D+00.
=A0 =A0264 vectors produced by pass =A02 Test12= =3D 1.53D-13 1.00D-09 XBig12=3D 5.91D-01 5.93D-02.
=A0 =A0264 vectors pr= oduced by pass =A03 Test12=3D 1.53D-13 1.00D-09 XBig12=3D 2.23D-03 3.14D-03= .
=A0 =A0264 vectors produced by pass =A04 Test12=3D 1.53D-13 1.00D-09 XBig12= =3D 4.09D-06 1.29D-04.
=A0 =A0264 vectors produced by pass =A05 Test12= =3D 1.53D-13 1.00D-09 XBig12=3D 6.15D-09 4.16D-06.
=A0 =A0258 vectors pr= oduced by pass =A06 Test12=3D 1.53D-13 1.00D-09 XBig12=3D 1.40D-11 2.66D-07= .
=A0 =A0236 vectors produced by pass =A07 Test12=3D 1.53D-13 1.00D-09 XBig12= =3D 5.06D-13 2.87D-08.
=A0 =A0219 vectors produced by pass =A08 Test12= =3D 1.53D-13 1.00D-09 XBig12=3D 2.56D-14 6.21D-09.
=A0 =A0199 vectors pr= oduced by pass =A09 Test12=3D 1.53D-13 1.00D-09 XBig12=3D 2.12D-14 5.20D-09= .
=A0 =A0177 vectors produced by pass 10 Test12=3D 1.53D-13 1.00D-09 XBig12= =3D 2.01D-14 5.01D-09.
=A0Internal consistency error detected in FileIO = for unit 1 I=3D =A0 7 J=3D =A0 0 IFail=3D 1.


=A0dumping /fiocom/= , unit =3D 1 NFiles =3D =A0 =A088 SizExt =3D =A0 =A0 32768 WInBlk =3D =A0 = =A0 =A0 512
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 defal =3D F LstWrd =3D -1962280960 FTyp= e=3D2 FMxFil=3D10000

=A0Number =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A0= =A00 =A0 =A0 =A0 =A0 =A00 =A0 =A0 =A0 =A0 =A00 =A0 =A0 =A0 =A0 =A00 =A0 = =A0 =A0 =A0 =A00 =A0 =A0 =A0 =A0 =A00 =A0 =A0 =A0 =A0501
=A0Base =A0 =A0= =A011258363 =A0 10315776 =A0 73707520 =A0 18034688 =A0 11021824 =A03629941= 76-1962321632 =A0 =A0 =A023552
=A0End =A0 =A0 =A0 11720192 =A0 10317312 =A0 92399104 =A0 22244864 =A0 1102= 3360 =A0772379936-1962280960 =A0 =A0 =A024552
=A0End1 =A0 =A0 =A01172019= 2 =A0 10317312 =A0 92399104 =A0 22244864 =A0 11023360 =A0772379936-19622809= 60 =A0 =A0 =A024576
=A0Wr Pntr =A0 11258363 =A0 10315776 =A0 73707520 = =A0 18034688 =A0 11021824 =A0362994176 1757205680 =A0 =A0 =A023552
=A0Rd Pntr =A0 11258363 =A0 10315776 =A0 73707520 =A0 18034688 =A0 11021824= =A0362994176 1757205680 =A0 =A0 =A023552
=A0Length =A0 =A0 =A0461829 = =A0 =A0 =A0 1536 =A0 18691584 =A0 =A04210176 =A0 =A0 =A0 1536 =A0409385760 = =A0 =A0 =A040672 =A0 =A0 =A0 1000

=A0Number =A0 =A0 =A0 =A0 502 =A0 = =A0 =A0 =A0503 =A0 =A0 =A0 =A0507 =A0 =A0 =A0 =A0508 =A0 =A0 =A0 =A0511 =A0= =A0 =A0 =A0514 =A0 =A0 =A0 =A0515 =A0 =A0 =A0 =A0516
=A0Base =A0 =A0 =A0 =A0275968 =A0 =A0 =A096256 =A0 =A0 =A097280 =A0 =A0 284= 160 =A0 =A0 225280 =A0 =A05214208 =A0 =A02407936 =A0 =A0 303104
=A0End = =A0 =A0 =A0 =A0 279797 =A0 =A0 =A096829 =A0 =A0 =A098033 =A0 =A0 284175 =A0= =A0 260526 =A0 =A05915728 =A0 =A05214016 =A0 =A02407664
=A0End1 =A0 =A0= =A0 =A0280064 =A0 =A0 =A097280 =A0 =A0 =A098304 =A0 =A0 284672 =A0 =A0 260= 608 =A0 =A05916160 =A0 =A05214208 =A0 =A02407936
=A0Wr Pntr =A0 =A0 275968 =A0 =A0 =A096256 =A0 =A0 =A097280 =A0 =A0 284160 = =A0 =A0 225280 =A0 =A05214208 =A0 =A02407936 =A0 =A0 303104
=A0Rd Pntr = =A0 =A0 275968 =A0 =A0 =A096256 =A0 =A0 =A097280 =A0 =A0 284160 =A0 =A0 225= 280 =A0 =A05214208 =A0 =A02407936 =A0 =A0 303104
=A0Length =A0 =A0 =A0 = =A03829 =A0 =A0 =A0 =A0573 =A0 =A0 =A0 =A0753 =A0 =A0 =A0 =A0 15 =A0 =A0 = =A035246 =A0 =A0 701520 =A0 =A02806080 =A0 =A02104560

=A0Number =A0 =A0 =A0 =A0 517 =A0 =A0 =A0 =A0518 =A0 =A0 =A0 =A0520 =A0= =A0 =A0 =A0521 =A0 =A0 =A0 =A0522 =A0 =A0 =A0 =A0523 =A0 =A0 =A0 =A0524 = =A0 =A0 =A0 =A0526
=A0Base =A0 =A0 =A010208768 =A0 =A08103936 =A0 =A0 30= 1568 =A0 =A0 268800 =A0 11019264 =A0 10313216 =A0 11720192 =A0 14526976
= =A0End =A0 =A0 =A0 10312960 =A0 10208496 =A0 =A0 301573 =A0 =A0 268835 =A0 = 11021632 =A0 10315584 =A0 13122048 =A0 15928832
=A0End1 =A0 =A0 =A010313216 =A0 10208768 =A0 =A0 302080 =A0 =A0 269312 =A0 = 11021824 =A0 10315776 =A0 13122048 =A0 15928832
=A0Wr Pntr =A0 10208768 = =A0 =A08103936 =A0 =A0 301568 =A0 =A0 268800 =A0 11019264 =A0 10313216 =A0 = 11720192 =A0 14526976
=A0Rd Pntr =A0 10208768 =A0 =A08103936 =A0 =A0 301= 568 =A0 =A0 268800 =A0 11019264 =A0 10313216 =A0 11720192 =A0 14526976
=A0Length =A0 =A0 =A0104192 =A0 =A02104560 =A0 =A0 =A0 =A0 =A05 =A0 =A0 =A0= =A0 35 =A0 =A0 =A0 2368 =A0 =A0 =A0 2368 =A0 =A01401856 =A0 =A01401856
=
=A0Number =A0 =A0 =A0 =A0 528 =A0 =A0 =A0 =A0530 =A0 =A0 =A0 =A0532 =A0= =A0 =A0 =A0534 =A0 =A0 =A0 =A0536 =A0 =A0 =A0 =A0538 =A0 =A0 =A0 =A0545 = =A0 =A0 =A0 =A0547
=A0Base =A0 =A0 =A013122048 =A0 10317312 =A0 13825024= =A0 15928832 =A0 16630784 =A0 17332736 =A0 11025408 =A0 11026944
=A0End =A0 =A0 =A0 13823568 =A0 11018832 =A0 14526544 =A0 16630352 =A0 1733= 2304 =A0 18034256 =A0 11025422 =A0 11029312
=A0End1 =A0 =A0 =A013824000 = =A0 11019264 =A0 14526976 =A0 16630784 =A0 17332736 =A0 18034688 =A0 110259= 20 =A0 11029504
=A0Wr Pntr =A0 13122048 =A0 10317312 =A0 13825024 =A0 15= 928832 =A0 16630784 =A0 17332736 =A0 11025408 =A0 11026944
=A0Rd Pntr =A0 13122048 =A0 10317312 =A0 13825024 =A0 15928832 =A0 16630784= =A0 17332736 =A0 11025408 =A0 11026944
=A0Length =A0 =A0 =A0701520 =A0 = =A0 701520 =A0 =A0 701520 =A0 =A0 701520 =A0 =A0 701520 =A0 =A0 701520 =A0 = =A0 =A0 =A0 14 =A0 =A0 =A0 2368

=A0Number =A0 =A0 =A0 =A0 548 =A0 = =A0 =A0 =A0551 =A0 =A0 =A0 =A0552 =A0 =A0 =A0 =A0559 =A0 =A0 =A0 =A0562 =A0= =A0 =A0 =A0563 =A0 =A0 =A0 =A0565 =A0 =A0 =A0 =A0569
=A0Base =A0 =A0 =A022946816 =A0 =A0 267264 =A0 =A0 =A022016 =A0 =A0 =A04300= 8 =A0 =A0 260608 =A0 13824000 =A0 =A0 283648 =A0 11024896
=A0End =A0 =A0= =A0 24348672 =A0 =A0 267289 =A0 =A0 =A022032 =A0 =A0 =A043009 =A0 =A0 2665= 45 =A0 13824592 =A0 =A0 283865 =A0 11024897
=A0End1 =A0 =A0 =A024348672 = =A0 =A0 267776 =A0 =A0 =A022528 =A0 =A0 =A043520 =A0 =A0 266752 =A0 1382502= 4 =A0 =A0 284160 =A0 11025408
=A0Wr Pntr =A0 22946816 =A0 =A0 267264 =A0 =A0 =A022016 =A0 =A0 =A043008 = =A0 =A0 260608 =A0 13824000 =A0 =A0 283648 =A0 11024896
=A0Rd Pntr =A0 2= 2946816 =A0 =A0 267264 =A0 =A0 =A022016 =A0 =A0 =A043008 =A0 =A0 260608 =A0= 13824000 =A0 =A0 283648 =A0 11024896
=A0Length =A0 =A0 1401856 =A0 =A0 = =A0 =A0 25 =A0 =A0 =A0 =A0 16 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 5937 =A0 =A0= =A0 =A0592 =A0 =A0 =A0 =A0217 =A0 =A0 =A0 =A0 =A01

=A0Number =A0 =A0 =A0 =A0 571 =A0 =A0 =A0 =A0575 =A0 =A0 =A0 =A0577 =A0= =A0 =A0 =A0579 =A0 =A0 =A0 =A0580 =A0 =A0 =A0 =A0581 =A0 =A0 =A0 =A0582 = =A0 =A0 =A0 =A0583
=A0Base =A0 =A0 =A022244864 =A0 =A0 100864 =A0 =A0 28= 2112 =A0 =A0 266752 =A0 =A0 =A041472 =A0 =A0 282624 =A0 =A0 280064 =A0 =A0 = =A043520
=A0End =A0 =A0 =A0 22946384 =A0 =A0 225207 =A0 =A0 282138 =A0 = =A0 266796 =A0 =A0 =A042677 =A0 =A0 283248 =A0 =A0 281840 =A0 =A0 =A043565<= br> =A0End1 =A0 =A0 =A022946816 =A0 =A0 225280 =A0 =A0 282624 =A0 =A0 267264 = =A0 =A0 =A043008 =A0 =A0 283648 =A0 =A0 282112 =A0 =A0 =A044032
=A0Wr Pn= tr =A0 22244864 =A0 =A0 100864 =A0 =A0 282112 =A0 =A0 266752 =A0 =A0 =A0414= 72 =A0 =A0 282624 =A0 =A0 280064 =A0 =A0 =A043520
=A0Rd Pntr =A0 2224486= 4 =A0 =A0 100864 =A0 =A0 282112 =A0 =A0 266752 =A0 =A0 =A041472 =A0 =A0 282= 624 =A0 =A0 280064 =A0 =A0 =A043520
=A0Length =A0 =A0 =A0701520 =A0 =A0 124343 =A0 =A0 =A0 =A0 26 =A0 =A0 =A0 = =A0 44 =A0 =A0 =A0 1205 =A0 =A0 =A0 =A0624 =A0 =A0 =A0 1776 =A0 =A0 =A0 =A0= 45

=A0Number =A0 =A0 =A0 =A0 584 =A0 =A0 =A0 =A0588 =A0 =A0 =A0 =A0= 590 =A0 =A0 =A0 =A0598 =A0 =A0 =A0 =A0600 =A0 =A0 =A0 =A0603 =A0 =A0 =A0 = =A0605 =A0 =A0 =A0 =A0606
=A0Base =A0 =A0 =A0 =A0284672 =A0 24348672 =A0= 93810176 =A0 =A0 =A044032 =A0 11103744 =A0 =A0 302080 =A0 =A0 302592 =A0 1= 1023360
=A0End =A0 =A0 =A0 =A0 285200 =A0 26453232 =A0281116016 =A0 =A0 =A044034 = =A0 11104647 =A0 =A0 302081 =A0 =A0 302593 =A0 11024544
=A0End1 =A0 =A0 = =A0 =A0285696 =A0 26453504 =A0281116160 =A0 =A0 =A044544 =A0 11104768 =A0 = =A0 302592 =A0 =A0 303104 =A0 11024896
=A0Wr Pntr =A0 =A0 284672 =A0 243= 48672 =A0 93810176 =A0 =A0 =A044032 =A0 11103744 =A0 =A0 302080 =A0 =A0 302= 592 =A0 11023360
=A0Rd Pntr =A0 =A0 284672 =A0 24348672 =A0 93810176 =A0 =A0 =A044032 =A0 11= 103744 =A0 =A0 302080 =A0 =A0 302592 =A0 11023360
=A0Length =A0 =A0 =A0 = =A0 528 =A0 =A02104560 =A0187305840 =A0 =A0 =A0 =A0 =A02 =A0 =A0 =A0 =A0903= =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 1184

=A0Numbe= r =A0 =A0 =A0 =A0 607 =A0 =A0 =A0 =A0619 =A0 =A0 =A0 =A0634 =A0 =A0 =A0 =A0= 670 =A0 =A0 =A0 =A0674 =A0 =A0 =A0 =A0685 =A0 =A0 =A0 =A0694 =A0 =A0 =A0 = =A0695
=A0Base =A0 =A0 =A011025920 =A0 =A0 285696 =A0 92399104 =A0 =A0 269312 =A0 = =A0 =A098304 =A0 =A05916160 =A0 11029504 =A0 =A0 298496
=A0End =A0 =A0 = =A0 11026512 =A0 =A0 298421 =A0 93809785 =A0 =A0 275761 =A0 =A0 =A098936 = =A0 =A07318016 =A0 11031872 =A0 =A0 301252
=A0End1 =A0 =A0 =A011026944 = =A0 =A0 298496 =A0 93810176 =A0 =A0 275968 =A0 =A0 =A099328 =A0 =A07318016 = =A0 11032064 =A0 =A0 301568
=A0Wr Pntr =A0 11025920 =A0 =A0 285696 =A0 92399104 =A0 =A0 269312 =A0 =A0 = =A098304 =A0 =A05916160 =A0 11029504 =A0 =A0 298496
=A0Rd Pntr =A0 11025= 920 =A0 =A0 285696 =A0 92399104 =A0 =A0 269312 =A0 =A0 =A098304 =A0 =A05916= 160 =A0 11029504 =A0 =A0 298496
=A0Length =A0 =A0 =A0 =A0 592 =A0 =A0 = =A012725 =A0 =A01410681 =A0 =A0 =A0 6449 =A0 =A0 =A0 =A0632 =A0 =A01401856 = =A0 =A0 =A0 2368 =A0 =A0 =A0 2756

=A0Number =A0 =A0 =A0 =A0 698 =A0 =A0 =A0 =A0742 =A0 =A0 =A0 =A0989 =A0= =A0 =A0 =A0991 =A0 =A0 =A0 =A0992 =A0 =A0 =A0 =A0993 =A0 =A0 =A0 =A0994 = =A0 =A0 =A0 =A0995
=A0Base =A0 =A0 =A0 =A0267776 =A0 =A07318016 =A0 =A0 = =A024576 =A0 =A0 =A037888 =A0 =A0 =A037376 =A0 =A0 =A023040 =A0 =A0 =A02048= 0 =A0 =A0 =A022528
=A0End =A0 =A0 =A0 =A0 268304 =A0 =A08103928 =A0 =A0 = =A037076 =A0 =A0 =A041169 =A0 =A0 =A037381 =A0 =A0 =A023140 =A0 =A0 =A02051= 0 =A0 =A0 =A022538
=A0End1 =A0 =A0 =A0 =A0268800 =A0 =A08103936 =A0 =A0 =A037376 =A0 =A0 =A041= 472 =A0 =A0 =A037888 =A0 =A0 =A023552 =A0 =A0 =A020992 =A0 =A0 =A023040
= =A0Wr Pntr =A0 =A0 267776 =A0 =A07318016 =A0 =A0 =A024576 =A0 =A0 =A037888 = =A0 =A0 =A037376 =A0 =A0 =A023040 =A0 =A0 =A020480 =A0 =A0 =A022528
=A0R= d Pntr =A0 =A0 267776 =A0 =A07318016 =A0 =A0 =A024576 =A0 =A0 =A037888 =A0 = =A0 =A037376 =A0 =A0 =A023040 =A0 =A0 =A020480 =A0 =A0 =A022528
=A0Length =A0 =A0 =A0 =A0 528 =A0 =A0 785912 =A0 =A0 =A012500 =A0 =A0 =A0 3= 281 =A0 =A0 =A0 =A0 =A05 =A0 =A0 =A0 =A0100 =A0 =A0 =A0 =A0 30 =A0 =A0 =A0 = =A0 10

=A0Number =A0 =A0 =A0 =A0 996 =A0 =A0 =A0 =A0997 =A0 =A0 =A0 = =A0998 =A0 =A0 =A0 =A0999 =A0 =A0 =A0 2999 =A0 =A0 =A0 3001 =A0 =A0 =A0 300= 3 =A0 =A0 =A0 3005
=A0Base =A0 =A0 =A0 =A0 21504 =A0 =A0 =A099328 =A0 = =A0 =A020992 =A0 =A0 =A044544 =A0 11032064 =A0 28558848 =A0281116160 =A0 69= 497856
=A0End =A0 =A0 =A0 =A0 =A021604 =A0 =A0 100571 =A0 =A0 =A021192 =A0 =A0 =A0= 95796 =A0 11103353 =A0 69497424 =A0322054736 =A0 71602416
=A0End1 =A0 = =A0 =A0 =A0 22016 =A0 =A0 100864 =A0 =A0 =A021504 =A0 =A0 =A096256 =A0 1110= 3744 =A0 69497856 =A0322055168 =A0 71602688
=A0Wr Pntr =A0 =A0 =A021504 = =A0 =A0 =A099328 =A0 =A0 =A020992 =A0 =A0 =A044544 =A0 11032064 =A0 2855884= 8 =A0281116160 =A0 69497856
=A0Rd Pntr =A0 =A0 =A021504 =A0 =A0 =A099328 =A0 =A0 =A020992 =A0 =A0 =A044= 544 =A0 11032064 =A0 28558848 =A0281116160 =A0 69497856
=A0Length =A0 = =A0 =A0 =A0 100 =A0 =A0 =A0 1243 =A0 =A0 =A0 =A0200 =A0 =A0 =A051252 =A0 = =A0 =A071289 =A0 40938576 =A0 40938576 =A0 =A02104560

=A0Number =A0 = =A0 =A0 =A03007 =A0 =A0 =A0 3026 =A0 =A0 =A0 9994 =A0 =A0 =A0 9995 =A0 =A0 = =A0 9996 =A0 =A0 =A0 9997 =A0 =A0 =A0 9998 =A0 =A0 =A0 9999
=A0Base =A0 =A0 =A071602688 =A0 27856896 1181765696 =A0772379936 1757205680= =A0 11104768 =A0322055168 =A0 26453504
=A0End =A0 =A0 =A0 73707248 =A0 = 28558416 1757205680 1181765696-1962321632 =A0 11258363 =A0362993744 =A0 278= 56544
=A0End1 =A0 =A0 =A073707520 =A0 28558848 1757205680 1181765696-196= 2321632 =A0 11258363 =A0362994176 =A0 27856896
=A0Wr Pntr =A0 71602688 =A0 27856896 1181765696 =A0772379936 1757205680 =A0= 11104768 =A0322055168 =A0 26453504
=A0Rd Pntr =A0 71602688 =A0 27856896= 1181765696 =A0772379936 1757205680 =A0 11104768 =A0322055168 =A0 26453504<= br>=A0Length =A0 =A0 2104560 =A0 =A0 701520 =A0575439984 =A0409385760 =A057= 5439984 =A0 =A0 153595 =A0 40938576 =A0 =A01403040


=A0dumping /fiocom/, unit =3D 2 NFiles =3D =A0 =A0 7 SizExt =3D =A0= =A0 =A0 =A0 0 WInBlk =3D =A0 =A0 =A0 512
=A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 defal =3D F LstWrd =3D =A0 =A0 2838528 FType=3D2 FMxFil=3D10000
=
=A0Number =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A0508 =A0 =A0 =A0 =A0522 = =A0 =A0 =A0 =A0536 =A0 =A0 =A0 =A0538 =A0 =A0 =A0 =A0634 =A0 =A0 =A0 =A0998=
=A0Base =A0 =A0 =A0 2836784 =A0 =A0 =A020480 =A0 =A0 =A020695 =A0 =A0143374= 4 =A0 =A02135264 =A0 =A0 =A023063 =A0 =A0 =A020495
=A0End =A0 =A0 =A0 = =A02838528 =A0 =A0 =A020495 =A0 =A0 =A023063 =A0 =A02135264 =A0 =A02836784 = =A0 =A01433744 =A0 =A0 =A020695
=A0End1 =A0 =A0 =A0 2838528 =A0 =A0 =A02= 0495 =A0 =A0 =A023063 =A0 =A02135264 =A0 =A02836784 =A0 =A01433744 =A0 =A0 = =A020695
=A0Wr Pntr =A0 =A02836784 =A0 =A0 =A020480 =A0 =A0 =A020695 =A0 =A01433744 = =A0 =A02135264 =A0 =A0 =A023063 =A0 =A0 =A020495
=A0Rd Pntr =A0 =A028367= 84 =A0 =A0 =A020480 =A0 =A0 =A020695 =A0 =A01433744 =A0 =A02135264 =A0 =A0 = =A023063 =A0 =A0 =A020495
=A0Length =A0 =A0 =A0 =A01744 =A0 =A0 =A0 =A0 = 15 =A0 =A0 =A0 2368 =A0 =A0 701520 =A0 =A0 701520 =A0 =A01410681 =A0 =A0 = =A0 =A0200


=A0dumping /fiocom/, unit =3D 3 NFiles =3D =A0 =A0 1 SizExt =3D =A0= =A0524288 WInBlk =3D =A0 =A0 =A0 512
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 defal =3D T LstWrd =3D =A0 =A0 =A0 67072 FType=3D2 FMxFil=3D10000
=A0Number =A0 =A0 =A0 =A0 =A0 0
=A0Base =A0 =A0 =A0 =A0 20480
=A0En= d =A0 =A0 =A0 =A0 =A067072
=A0End1 =A0 =A0 =A0 =A0 67072
=A0Wr Pntr =A0 =A0 =A020480
=A0Rd Pntr = =A0 =A0 =A020480
=A0Length =A0 =A0 =A0 46592
=A0Error termination in = NtrErr:
=A0NtrErr called from FIOCnC.

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



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