From owner-chemistry@ccl.net Fri Dec 14 10:01:00 2007 From: "Close, David M. CLOSED]^[mail.etsu.edu" To: CCL Subject: CCL:G: Problems with the massage command in Gaussian 03 Message-Id: <-35854-071214095840-4980-Fcrn4YvvyZS02VcC5ujycQ[#]server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Fri, 14 Dec 2007 09:58:00 -0500 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED__mail.etsu.edu] Roland: You are lucky that there is information on the nature of this error. Many jobs simply terminate without giving any details. Your output says there is an error writing information on line 952 of file caldsu.f. Do you have the FORTRAN code for your copy of Gaussian? If so, you could look at the write command (that's what unit=3D6 means) and see that that the program is trying to write something that disagrees with a certain FORMAT in the program. Fortran is very fussy about all this. Formated writes have to be exactly as described in the FORMAT statement. This is of course old fashion, most new code is unformatted, but there is still lots formatted inputs/outputs imbedded in modern code. Regards, Dave Close. -----Original Message----- > From: owner-chemistry+*+ccl.net [mailto:owner-chemistry+*+ccl.net]=20 Sent: Thursday, December 13, 2007 8:26 AM To: Close, David M. Subject: CCL:G: Problems with the massage command in Gaussian 03 Sent to CCL by: "Roland Schaap" [rolandschaap . gmail.com] Hello, I have been running several jobs in Gaussian 03 using the massage command. All seemed to be doing fine untill one job ended in a very strange fashion, without showing an error message. The job was removed > from the queu on the cluster therefore I assume it is terminated. Displayed below is the output which shows the basis sets etc. The job concerns the BSSE calculations on a 4-methylimidazole and a porphirine ring containing a magnesium, to which the imidazole is oriented (to slightly shorten the message I left out the beginning of the output). Any help or suggestions would be appreciated! ****************************************** Gaussian 03: AM64L-G03RevD.01 13-Oct-2005 8-Dec-2007=20 ****************************************** %NoSave %Chk=3DL173_B851_Cryst_BSSE1.chk %Mem=3D1024MB ---------------------------------------------------------------------- # BLYP/6-311++G(d,p) SCF=3DTight Population=3Dminimal density=3Dcurrent = Mass age ---------------------------------------------------------------------- 1/30=3D1,38=3D1/1; 2/15=3D1,17=3D6,18=3D5,40=3D1/2; = 3/5=3D4,6=3D6,7=3D1111,10=3D10,11=3D2,16=3D1,25=3D1,30=3D1,74=3D402/1,2,3= ; 4//1; 5/5=3D2,32=3D2,38=3D5/2; 6/7=3D2,8=3D2,9=3D2,10=3D2,22=3D-1,28=3D1/1; 99/5=3D1,9=3D1/99; ---------------------------------------------------------------------- BSSE Calculations on crystal structure LHis-173 coordinated to BChl-85 1, both wi ---------------------------------------------------------------------- Symbolic Z-matrix: Charge =3D 0 Multiplicity =3D 1 C 19.271 92.374 42.96=20 N 19.809 93.421 42.247=20 C 20.991 93.721 42.753=20 N 21.23 92.907 43.769=20 C 20.159 92.051 43.933=20 C 20.059 91.094 45.084=20 C 20.377 89.632 44.735=20 N 20.056 88.778 45.88=20 C 21.865 89.465 44.431=20 O 22.287 89.506 43.273=20 O 22.6928 89.27111 45.4868=20 Mg 19.235 94.878 40.16=20 N 21.263 94.917 39.705=20 C 21.9 93.952 39.002=20 C 23.258 94.272 38.815=20 C 23.503 95.572 39.472=20 C 22.189 95.883 40.023=20 C 21.269 92.818 38.522=20 C 19.957 92.396 38.574=20 N 18.92 93.077 39.166=20 C 17.735 92.338 38.931=20 C 18.013 91.07 38.146=20 C 19.486 91.139 37.961=20 C 16.494 92.825 39.396=20 C 16.303 94.009 40.131=20 C 14.965 94.304 40.5=20 C 14.184 93.246 39.963=20 C 15.074 92.25 39.222=20 N 17.235 94.935 40.538=20 C 16.53 95.894 41.219=20 C 15.17 95.588 41.254=20 C 17.061 97.027 41.782=20 C 18.371 97.411 41.751=20 C 18.845 98.678 42.354=20 C 20.332 98.694 42.065=20 C 20.543 97.41 41.296=20 N 19.393 96.689 41.14=20 C 18.127 99.892 41.643=20 C 18.879 101.217 41.51199=20 C 21.742 97.011 40.78099=20 C 21.179 98.712 43.33899=20 C 14.003 96.39 41.909=20 C 14.711 90.811 39.666=20 O 15.402 90.186 40.472=20 O 12.94 93.216 40.106=20 C 20.047 89.979 38.812=20 C 17.283 91.22 36.791=20 C 17.38 90.066 35.811=20 C 16.074 89.294 35.728=20 O 15.335 89.236 36.704=20 C 24.782 96.428 39.567=20 O 24.738 97.512 40.179=20 C 24.16 93.274 37.992=20 C 26.079 95.931 38.869=20 O 15.774 88.727 34.635=20 O 13.649 90.365 39.092=20 C 13.077 89.066 39.294=20 H 22.03636 92.98081 44.39635=20 H 20.26402 87.80184 45.64661=20 H 19.06072 88.87033 46.10625=20 H 19.77938 89.3494 43.85072=20 H 20.838 91.40784 45.80511=20 H 19.05227 91.1556 45.52526=20 H 18.31263 91.89481 42.77678=20 H 21.65525 94.50401 42.39571=20 H 23.60579 89.18329 45.12267=20 H 21.93726 92.12544 38.00359=20 H 22.54572 97.71577 40.99707=20 H 16.36618 97.6884 42.30767=20 H 17.68927 90.12512 38.61237=20 H 19.78599 91.0863 36.89885=20 H 19.63443 89.02342 38.44797=20 H 19.76052 90.12578 39.86784=20 H 21.14608 89.95979 38.72909=20 H 17.82765 92.03547 36.2898=20 H 16.22038 91.4621 36.9703=20 H 18.1649 89.37541 36.171=20 H 17.64241 90.45404 34.81101=20 H 14.9079 88.26986 34.7293=20 H 23.7521 93.16543 36.96922=20 H 24.1691 92.29113 38.4895=20 H 25.1847 93.66595 37.93759=20 H 25.89722 95.828 37.78844=20 H 26.3696 94.95626 39.28675=20 H 26.89071 96.66063 39.03823=20 H 20.63998 99.60071 41.51489=20 H 18.63088 98.75716 43.4368=20 H 22.24661 98.62902 43.07184=20 H 20.89393 97.86285 43.98091=20 H 21.0079 99.65762 43.88166=20 H 17.31342 100.14124 42.34716=20 H 17.76386 99.57451 40.64792=20 H 19.80386 101.05897 40.92952=20 H 19.13702 101.59442 42.51575=20 H 18.24002 101.95319 40.99555=20 H 13.94421 97.39449 41.45186=20 H 14.1876 96.4894 42.9943=20 H 13.063 95.862 41.747=20 H 14.94568 92.13178 38.1348=20 H 12.81024 88.94419 40.35099=20 H 13.80869 88.29496 39.0094=20 H 12.17464 88.96204 38.67326=20 =20 Symmetry turned off by external request. Stoichiometry C41H45MgN7O8 Framework group C1[X(C41H45MgN7O8)] Deg. of freedom 300 Full point group C1 Z-Matrix orientation: =20 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 19.271000 92.374001 42.960000 2 7 0 19.808999 93.421001 42.247000 3 6 0 20.990999 93.721001 42.753000 4 7 0 21.230001 92.907001 43.769000 5 6 0 20.159001 92.051001 43.933000 6 6 0 20.059001 91.094001 45.084000 7 6 0 20.377000 89.632001 44.734999 8 7 0 20.056001 88.778001 45.879998 9 6 0 21.865000 89.465001 44.430999 10 8 0 22.287000 89.506001 43.272999 11 8 0 22.692801 89.271109 45.486803 12 12 0 19.234999 94.878001 40.160000 13 7 0 21.262999 94.917001 39.704999 14 6 0 21.899999 93.952001 39.001999 15 6 0 23.257999 94.272002 38.814998 16 6 0 23.502999 95.572002 39.471997 17 6 0 22.188999 95.883001 40.022999 18 6 0 21.268999 92.818001 38.521999 19 6 0 19.957000 92.396001 38.574000 20 7 0 18.920000 93.077000 39.166000 21 6 0 17.735000 92.338000 38.931000 22 6 0 18.012999 91.070000 38.146000 23 6 0 19.485999 91.139001 37.961000 24 6 0 16.494000 92.825000 39.396000 25 6 0 16.303000 94.009001 40.131000 26 6 0 14.965000 94.304001 40.500001 27 6 0 14.184000 93.246001 39.963001 28 6 0 15.074000 92.250000 39.222001 29 7 0 17.235000 94.935001 40.537999 30 6 0 16.529999 95.894001 41.218999 31 6 0 15.169999 95.588001 41.254000 32 6 0 17.061000 97.027001 41.781999 33 6 0 18.371000 97.411001 41.750998 34 6 0 18.845001 98.678001 42.353998 35 6 0 20.332001 98.694000 42.064995 36 6 0 20.543000 97.410000 41.295996 37 7 0 19.393000 96.689000 41.139998 38 6 0 18.127001 99.892001 41.642998 39 6 0 18.879001 101.217000 41.511995 40 6 0 21.741998 97.011001 40.780995 41 6 0 21.179003 98.712001 43.338995 42 6 0 14.002999 96.390001 41.908999 43 6 0 14.711000 90.811001 39.666002 44 8 0 15.402000 90.186001 40.472001 45 8 0 12.940000 93.216001 40.106001 46 6 0 20.046999 89.979001 38.811999 47 6 0 17.282999 91.220000 36.791000 48 6 0 17.379999 90.066000 35.811000 49 6 0 16.073998 89.294001 35.728000 50 8 0 15.334998 89.236001 36.704000 51 6 0 24.781998 96.428002 39.566996 52 8 0 24.737999 97.512002 40.178996 53 6 0 24.159999 93.274002 37.991997 54 6 0 26.078998 95.931002 38.868997 55 8 0 15.773998 88.727000 34.635000 56 8 0 13.648999 90.365001 39.092002 57 6 0 13.076999 89.066000 39.294002 58 1 0 22.036365 92.980806 44.396346 59 1 0 20.264019 87.801838 45.646613 60 1 0 19.060718 88.870326 46.106245 61 1 0 19.779380 89.349398 43.850724 62 1 0 20.838005 91.407837 45.805111 63 1 0 19.052273 91.155596 45.525263 64 1 0 18.312631 91.894815 42.776782 65 1 0 21.655253 94.504015 42.395712 66 1 0 23.605791 89.183286 45.122674 67 1 0 21.937258 92.125442 38.003592 68 1 0 22.545715 97.715768 40.997069 69 1 0 16.366180 97.688397 42.307672 70 1 0 17.689271 90.125120 38.612370 71 1 0 19.785994 91.086298 36.898852 72 1 0 19.634432 89.023422 38.447970 73 1 0 19.760517 90.125785 39.867837 74 1 0 21.146080 89.959790 38.729087 75 1 0 17.827653 92.035466 36.289797 76 1 0 16.220378 91.462103 36.970298 77 1 0 18.164896 89.375412 36.171000 78 1 0 17.642407 90.454039 34.811010 79 1 0 14.907896 88.269862 34.729299 80 1 0 23.752104 93.165433 36.969222 81 1 0 24.169100 92.291131 38.489500 82 1 0 25.184703 93.665949 37.937587 83 1 0 25.897221 95.827995 37.788439 84 1 0 26.369598 94.956258 39.286750 85 1 0 26.890708 96.660629 39.038230 86 1 0 20.639979 99.600714 41.514887 87 1 0 18.630877 98.757156 43.436798 88 1 0 22.246608 98.629020 43.071840 89 1 0 20.893933 97.862851 43.980912 90 1 0 21.007902 99.657617 43.881661 91 1 0 17.313421 100.141242 42.347155 92 1 0 17.763863 99.574508 40.647920 93 1 0 19.803863 101.058973 40.929524 94 1 0 19.137023 101.594420 42.515747 95 1 0 18.240023 101.953192 40.995547 96 1 0 13.944210 97.394490 41.451860 97 1 0 14.187603 96.489402 42.994300 98 1 0 13.062999 95.862000 41.746999 99 1 0 14.945676 92.131782 38.134799 100 1 0 12.810237 88.944195 40.350985 101 1 0 13.808685 88.294955 39.009401 102 1 0 12.174645 88.962037 38.673256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0482690 0.0340364 0.0299106 Standard basis: 6-311++G(d,p) (5D, 7F) The nuclear charge for atom 1 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 2 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 3 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 4 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 5 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 6 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 7 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 8 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 9 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 10 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 11 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 58 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 59 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 60 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 61 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 62 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 63 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 64 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 65 has been changed to Z=3D 0 0.000000 The nuclear charge for atom 66 has been changed to Z=3D 0 0.000000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 1577 basis functions, 2471 primitive gaussians, 1634 cartesian basis functions 167 alpha electrons 167 beta electrons nuclear repulsion energy 5908.7664887872 Hartrees. NAtoms=3D 102 NActive=3D 102 NUniq=3D 102 SFac=3D 7.50D-01 NAtFMM=3D = 80 NAOKFM=3DT Big=3DT One-electron integrals computed using PRISM. NBasis=3D 1577 RedAO=3D T NBF=3D 1577 NBsUse=3D 1557 1.00D-06 NBFU=3D 1557 Harris functional with IExCor=3D 402 diagonalized for initial guess. ExpMin=3D 1.46D-02 ExpMax=3D 4.39D+04 ExpMxC=3D 1.51D+03 IAcc=3D3 = IRadAn=3D 5 AccDes=3D 0.00D+00 HarFok: IExCor=3D 402 AccDes=3D 0.00D+00 IRadAn=3D 5 IDoV=3D1 ScaDFX=3D 1.000000 1.000000 1.000000 1.000000 Warning: off-atom basis functions, so minimal bfn integration tests in XC quadrature. Requested convergence on RMS density matrix=3D1.00D-08 within 128 = cycles. Requested convergence on MAX density matrix=3D1.00D-06. Requested convergence on energy=3D1.00D-06. No special actions if energy rises. Spurious integrated density or basis function: NE=3D 334 NElCor=3D 0 El error=3D8.92D+01 rel=3D2.67D-01 = Tolerance=3D1.00D-03 Shell 61 absolute error=3D3.51D+02 Tolerance=3Dno = limit Shell 61 signed error=3D3.51D+02 Tolerance=3Dno = limit PGFIO-F-235/formatted write/unit=3D6/edit descriptor does not match item type. File name =3D stdout formatted, sequential access record =3D 9 In source file caldsu.f, at line number 952 -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt