From owner-chemistry@ccl.net Mon Jun 27 08:00:00 2011 From: "=?utf-8?B?eWFubGlhbmdyZW4wNA==?= yanliangren04,gmail.com" To: CCL Subject: CCL:G: =?utf-8?B?b25pb20gb3B0aW1pemF0aW9uIGVycnJvcg==?= Message-Id: <-44978-110626090727-8592-MVFOKb8Oy3pReD8PnUyFOA_+_server.ccl.net> X-Original-From: "=?utf-8?B?eWFubGlhbmdyZW4wNA==?=" Content-Type: multipart/alternative; boundary="=====003_Dragon223884545550_=====" Date: Sun, 26 Jun 2011 21:07:14 +0800 Mime-Version: 1.0 Sent to CCL by: "=?utf-8?B?eWFubGlhbmdyZW4wNA==?=" [yanliangren04**gmail.com] This is a multi-part message in MIME format. --=====003_Dragon223884545550_===== Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 7bit Dear all, I am running a oniom optimization by using g09, when the high layer(B3LYP/6-31G(d)) is included the megnesium ion (Mg2+), the gaussian optimization always terminated with following error: NTrRot= 101 NTRed= 194 NAtoms= 33 NSkip= 101 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /usr/local/g09/l103.exe at Sun Jun 26 22:18:32 2011. Job cpu time: 0 days 14 hours 34 minutes 23.8 seconds. File lengths (MBytes): RWF= 286 Int= 0 D2E= 0 Chk= 165 Scr= 1 However, Surprisingly, if I placed Mg2+ on low layer (amber), the optimization can be finished normally. can you give me some advice, any reply is appreciated some input is following: # opt oniom(b3lyp/6-31g(d):amber=softfirst) geom=connectivity Mg-MG-2.000000 0 4.981724 -0.152287 10.855679 H Mg-MG-2.000000 0 0.969344 -1.343557 6.722661 H Mg-MG-2.000000 0 -2.631874 -0.593575 8.635687 H Thanks Best Regards yanliangren04 2011-06-26 --=====003_Dragon223884545550_===== Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: base64 77u/PCFET0NUWVBFIEhUTUwgUFVCTElDICItLy9XM0MvL0RURCBIVE1MIDQuMCBUcmFuc2l0aW9u YWwvL0VOIj4NCjxIVE1MPjxIRUFEPg0KPE1FVEEgaHR0cC1lcXVpdj1Db250ZW50LVR5cGUgY29u dGVudD0idGV4dC9odG1sOyBjaGFyc2V0PXV0Zi04Ij4NCjxNRVRBIGNvbnRlbnQ9Ik1TSFRNTCA2 LjAwLjI5MDAuMzY5OCIgbmFtZT1HRU5FUkFUT1I+DQo8U1RZTEU+QGZvbnQtZmFjZSB7DQoJZm9u dC1mYW1pbHk6IOWui+S9kzsNCn0NCkBmb250LWZhY2Ugew0KCWZvbnQtZmFtaWx5OiBWZXJkYW5h 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--=====003_Dragon223884545550_=====-- From owner-chemistry@ccl.net Mon Jun 27 08:47:01 2011 From: "Debasish Mandal spdm]*[iacs.res.in" To: CCL Subject: CCL: Theoritical emision spectroscopy using gaussian09 Message-Id: <-44979-110627081055-2157-+pisV4fndezOlX5MJbayfg.:.server.ccl.net> X-Original-From: "Debasish Mandal" Date: Mon, 27 Jun 2011 08:10:53 -0400 Sent to CCL by: "Debasish Mandal" [spdm() iacs.res.in] Actually I have an experimental fluorescence spectra for a organic pi-conjugated molecule (plotted as fluorescence intensity vs wavelength) in different solvent e.g. in water,methanol etc. Is it possible to reproduce the above type of spectra theoretically using g09 and gaussview 5.0.9? Please anyone give me an idea about this.any help is greately appreaciated. Thanks & Regards Debasish From owner-chemistry@ccl.net Mon Jun 27 09:23:00 2011 From: "Debasish Mandal spdm_-_iacs.res.in" To: CCL Subject: CCL: Theoretical emission spectroscopy using g09 Message-Id: <-44980-110627083150-768-+/EbPwLwHMxpl7ZvwtHawg/a\server.ccl.net> X-Original-From: "Debasish Mandal" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 27 Jun 2011 16:57:23 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Debasish Mandal" [spdm a iacs.res.in] Dear CCL Subscribers, Actually I have an experimental fluorescence spectra for a organic pi-conjugated molecule (plotted as fluorescence intensity vs wavelength) in different solvent e.g. in water,methanol etc. Is it possible to reproduce the above type of spectra theoretically using g09 and gaussview 5.0.9? Please anyone give me an idea about this.any help is greatly appreciated. Thanks & Regards Debasish -- Debasish Mandal Junior Reasearch Fellow Department of Spectroscopy Indian Association for The Cultivation Of Science Jadavpur Kolkata-700032 India E-mail: spdm * iacs.res.in debu1500 * gmail.com Mob.No-09674211360 From owner-chemistry@ccl.net Mon Jun 27 10:08:00 2011 From: "=?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= gjgarcia . ujaen.es" To: CCL Subject: CCL: Br Pseudopotential Message-Id: <-44981-110627100343-23242-d+AWwi+JC4K7+KPGADzFbQ=server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 27 Jun 2011 16:02:31 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= [gjgarcia]|[ujaen.es] Hi all I'am new SIESTA user (program to carry out optimizations using LCAO, pseudopotentials and DFT, but I don't know to generate Pseudopotentials. I need a GGA/PBE pseudopotentials for Br atom. Could someone send me Br pseudopotential file? I will take into account this help in the aknowledgements of a paper, for which such calculations is neccesary. I always use pseudopotentials from SIESTA webpage, which work correctly for me systems (organic pi-conjugated molecules), but Br pseudopotentical isn't available Thanks in advance From owner-chemistry@ccl.net Mon Jun 27 12:08:00 2011 From: "Tijesunimi John Odebode tijesunimi]=[yahoo.com" To: CCL Subject: CCL: Single Point Calculation Message-Id: <-44982-110627120609-10026-9OmeRjPHneB7E2T41VVYLw*server.ccl.net> X-Original-From: "Tijesunimi John Odebode" Date: Mon, 27 Jun 2011 12:06:07 -0400 Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi|a|yahoo.com] Hello CCL subscribers, I am doing a single point calculation on a molecule and the output always shows up with the job uncompleted. Here is the output: %chk=AG6-dih-3_HF_dft_go %mem=23200mb %nprocshared=8 Will use up to 8 processors via shared memory. ------------- # HF/6-31G(d) ------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------------------------------- N26...HOH 0.0 degrees HF/6-31g(d) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C1 9.03414 -0.65287 -1.42992 C2 7.96378 -0.70289 -0.52239 C3 8.24468 -0.62714 0.85017 C4 9.55793 -0.51092 1.30221 C5 10.60979 -0.47831 0.38911 C6 10.34497 -0.54889 -0.98025 C7 6.57202 -0.8077 -1.0771 O8 6.37203 -0.59948 -2.27092 C9 5.45759 -1.18492 -0.16781 C10 4.18916 -1.10574 -0.58713 C11 2.93229 -1.51153 0.14678 C12 3.11247 -1.83668 1.64095 C13 1.84749 -2.39184 2.31036 C14 2.07681 -2.75993 3.78085 N15 1.86329 -0.52999 -0.12102 C16 1.92881 0.76581 0.27142 O17 2.90418 1.26051 0.82626 C18 0.75048 1.68672 -0.13564 C19 0.56411 2.82594 0.89696 C20 -0.39447 3.89715 0.41856 C21 -1.73166 3.91603 0.83847 C22 -2.61897 4.8865 0.36848 C23 -2.18267 5.85656 -0.53243 C24 -0.85323 5.85311 -0.95718 C25 0.02919 4.88355 -0.48499 N26 -0.51352 0.99649 -0.46353 C27 -1.27963 0.35597 0.47117 O28 -0.8607 0.04 1.57846 C29 -2.72718 0.02084 0.05197 C30 -2.86288 -1.36004 -0.64513 C31 -2.3997 -1.40766 -2.10778 C32 -0.91241 -1.59464 -2.29327 O33 -0.17529 -2.17371 -1.51988 N34 -3.50142 0.06778 1.28254 C35 -4.85377 0.17979 1.38992 O36 -5.46287 0.1288 2.44303 O37 -5.42594 0.37221 0.16574 C38 -6.8779 0.46716 0.13822 C39 -7.51893 -0.87054 -0.15442 C40 -7.68252 -1.8248 0.8603 C41 -8.26405 -3.05914 0.57966 C42 -8.69331 -3.35621 -0.71481 C43 -8.53791 -2.41362 -1.72965 C44 -7.95222 -1.17991 -1.44846 O45 -0.47742 -1.07723 -3.45981 H46 11.63088 -0.39466 0.74115 H47 9.75763 -0.44399 2.36465 H48 7.44141 -0.63101 1.57397 H49 8.80822 -0.69757 -2.48572 H50 11.16074 -0.52009 -1.69233 H51 5.69483 -1.52453 0.8303 H52 4.0286 -0.74335 -1.59797 H53 2.57341 -2.42153 -0.35304 H54 3.44912 -0.93419 2.15761 H55 3.91511 -2.57893 1.72735 H56 1.04153 -1.65648 2.24112 H57 1.50674 -3.28005 1.76145 H58 1.16218 -3.1485 4.23834 H59 2.85384 -3.52551 3.88663 H60 2.39223 -1.88607 4.36087 H61 0.99031 -0.90188 -0.46197 H62 1.07135 2.13809 -1.08052 H63 0.21952 2.3882 1.83559 H64 1.55684 3.2398 1.08044 H65 -2.07765 3.17156 1.54902 H66 -3.64721 4.88667 0.71269 H67 -2.86842 6.6132 -0.89446 H68 -0.50206 6.60994 -1.64873 H69 1.06441 4.89698 -0.81115 H70 -1.0177 1.39503 -1.24292 H71 -3.10403 0.79327 -0.62474 H72 -2.33381 -2.11615 -0.06069 H73 -3.92577 -1.60435 -0.62067 H74 -2.99332 -0.12146 2.13559 H75 -7.20965 0.87156 1.09212 H76 -7.08861 1.18195 -0.65669 H77 -7.83553 -0.44754 -2.23964 H78 -8.87322 -2.63615 -2.73567 H79 -9.15005 -4.31517 -0.92937 H80 -8.38764 -3.78765 1.37212 H81 -7.34662 -1.5908 1.86236 H82 -2.86622 -2.26886 -2.60156 H83 -2.72817 -0.52992 -2.67183 H84 0.47259 -1.28392 -3.52581 h1w O36 roh C35 112.6385 O28 120. 0 x h1w 1. O36 90. H56 90. 0 o1w h1w 0.95 x 90. O36 180. 0 h2w o1w 0.95 h1w 104.5 x 90. 0 Variables: roh 1.1 Stoichiometry C35H41N3O8 Framework group C1[X(C35H41N3O8)] Deg. of freedom 255 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 9.270383 -0.631170 -1.294729 2 6 0 8.182478 -0.656316 -0.407250 3 6 0 8.434107 -0.514492 0.965748 4 6 0 9.736049 -0.358225 1.437986 5 6 0 10.805814 -0.351002 0.545372 6 6 0 10.570123 -0.487275 -0.824354 7 6 0 6.803994 -0.807001 -0.984106 8 8 0 6.625568 -0.655887 -2.189875 9 6 0 5.676619 -1.159549 -0.080882 10 6 0 4.416051 -1.118492 -0.528419 11 6 0 3.150285 -1.509635 0.198099 12 6 0 3.304411 -1.764298 1.708773 13 6 0 2.033962 -2.307681 2.377499 14 6 0 2.238305 -2.605551 3.867441 15 7 0 2.073206 -0.557398 -0.135131 16 6 0 2.112335 0.755634 0.199280 17 8 0 3.069034 1.289499 0.750310 18 6 0 0.929671 1.639378 -0.272447 19 6 0 0.706088 2.821095 0.703456 20 6 0 -0.257546 3.855068 0.158003 21 6 0 -1.603191 3.872728 0.550033 22 6 0 -2.494331 4.807525 0.018963 23 6 0 -2.053445 5.742412 -0.916242 24 6 0 -0.715673 5.739830 -1.313968 25 6 0 0.170520 4.805965 -0.780833 26 7 0 -0.317456 0.916096 -0.593643 27 6 0 -1.093398 0.306939 0.353818 28 8 0 -0.692813 0.047596 1.482394 29 6 0 -2.527178 -0.068533 -0.078341 30 6 0 -2.629021 -1.481342 -0.714564 31 6 0 -2.135353 -1.587923 -2.164073 32 6 0 -0.642080 -1.760655 -2.311374 33 8 0 0.087173 -2.293076 -1.498025 34 7 0 -3.327044 0.022213 1.133237 35 6 0 -4.682759 0.118571 1.208602 36 8 0 -5.312519 0.105972 2.250667 37 8 0 -5.232404 0.246922 -0.034152 38 6 0 -6.684690 0.318650 -0.094731 39 6 0 -7.300598 -1.040397 -0.338962 40 6 0 -7.471420 -1.950260 0.714607 41 6 0 -8.029553 -3.204627 0.478833 42 6 0 -8.427969 -3.566223 -0.809060 43 6 0 -8.265168 -2.668151 -1.862377 44 6 0 -7.702873 -1.414330 -1.625954 45 8 0 -0.190654 -1.289918 -3.491355 46 1 0 11.818196 -0.236184 0.913414 47 1 0 9.912975 -0.240433 2.500034 48 1 0 7.616315 -0.497797 1.672919 49 1 0 9.066787 -0.726860 -2.351674 50 1 0 11.399820 -0.478343 -1.520700 51 1 0 5.898148 -1.450170 0.936124 52 1 0 4.271116 -0.804534 -1.557666 53 1 0 2.814631 -2.446571 -0.266887 54 1 0 3.617602 -0.834445 2.190493 55 1 0 4.115528 -2.489714 1.844677 56 1 0 1.219262 -1.588416 2.258980 57 1 0 1.717129 -3.224787 1.862849 58 1 0 1.320090 -2.986824 4.323890 59 1 0 3.023766 -3.353795 4.023260 60 1 0 2.529386 -1.701759 4.413325 61 1 0 1.212740 -0.957399 -0.476071 62 1 0 1.263411 2.052442 -1.230301 63 1 0 0.348577 2.421002 1.653984 64 1 0 1.688897 3.257721 0.887594 65 1 0 -1.953093 3.155942 1.286659 66 1 0 -3.529307 4.807736 0.342365 67 1 0 -2.742279 6.471537 -1.325772 68 1 0 -0.361159 6.469894 -2.032075 69 1 0 1.211912 4.820258 -1.086690 70 1 0 -0.811150 1.271429 -1.400161 71 1 0 -2.900979 0.666818 -0.796762 72 1 0 -2.101381 -2.202263 -0.086023 73 1 0 -3.688619 -1.740282 -0.700101 74 1 0 -2.833892 -0.120677 2.003910 75 1 0 -7.041598 0.760630 0.833062 76 1 0 -6.889176 0.993594 -0.925298 77 1 0 -7.580387 -0.716719 -2.447108 78 1 0 -8.576624 -2.940862 -2.863701 79 1 0 -8.866603 -4.540667 -0.988863 80 1 0 -8.159030 -3.898414 1.300951 81 1 0 -7.159455 -1.666257 1.711462 82 1 0 -2.579430 -2.477461 -2.627383 83 1 0 -2.464592 -0.741575 -2.773803 84 1 0 0.763336 -1.485040 -3.529056 85 1 0 -5.951571 0.993320 2.369938 86 8 0 -6.503480 1.759666 2.472946 87 1 0 -7.389191 1.429337 2.378608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1116244 0.0264777 0.0242361 Also, here is the input file: %chk=AG6-dih-3_HF_dft_go %mem=23200mb %nprocshared=8 # HF/6-31G(d) sp maxdisk=10gb N26...HOH 0.0 degrees HF/6-31g(d) 0 1 C1 9.034142 -0.652868 -1.429924 C2 7.963784 -0.702892 -0.522389 C3 8.244682 -0.627140 0.850167 C4 9.557933 -0.510918 1.302212 C5 10.609785 -0.478306 0.389111 C6 10.344969 -0.548888 -0.980254 C7 6.572024 -0.807704 -1.077104 O8 6.372034 -0.599480 -2.270920 C9 5.457589 -1.184916 -0.167806 C10 4.189160 -1.105744 -0.587125 C11 2.932293 -1.511525 0.146777 C12 3.112474 -1.836683 1.640949 C13 1.847487 -2.391841 2.310357 C14 2.076808 -2.759926 3.780845 N15 1.863288 -0.529992 -0.121023 C16 1.928811 0.765814 0.271416 O17 2.904176 1.260513 0.826262 C18 0.750477 1.686715 -0.135639 C19 0.564105 2.825941 0.896960 C20 -0.394465 3.897150 0.418563 C21 -1.731658 3.916030 0.838467 C22 -2.618965 4.886496 0.368475 C23 -2.182667 5.856555 -0.532431 C24 -0.853231 5.853106 -0.957183 C25 0.029186 4.883548 -0.484985 N26 -0.513524 0.996486 -0.463531 C27 -1.279625 0.355973 0.471174 O28 -0.860704 0.040004 1.578459 C29 -2.727181 0.020840 0.051970 C30 -2.862883 -1.360036 -0.645128 C31 -2.399701 -1.407658 -2.107776 C32 -0.912412 -1.594636 -2.293271 O33 -0.175286 -2.173710 -1.519878 N34 -3.501421 0.067783 1.282535 C35 -4.853770 0.179794 1.389920 O36 -5.462873 0.128799 2.443034 O37 -5.425941 0.372213 0.165740 C38 -6.877897 0.467162 0.138215 C39 -7.518927 -0.870540 -0.154419 C40 -7.682521 -1.824800 0.860304 C41 -8.264049 -3.059143 0.579657 C42 -8.693313 -3.356206 -0.714809 C43 -8.537909 -2.413622 -1.729648 C44 -7.952216 -1.179913 -1.448462 O45 -0.477420 -1.077235 -3.459810 H46 11.630877 -0.394658 0.741148 H47 9.757627 -0.443993 2.364646 H48 7.441410 -0.631005 1.573972 H49 8.808220 -0.697571 -2.485719 H50 11.160742 -0.520085 -1.692334 H51 5.694827 -1.524527 0.830301 H52 4.028601 -0.743351 -1.597974 H53 2.573414 -2.421535 -0.353036 H54 3.449122 -0.934190 2.157615 H55 3.915106 -2.578928 1.727346 H56 1.041525 -1.656479 2.241120 H57 1.506738 -3.280055 1.761450 H58 1.162180 -3.148502 4.238336 H59 2.853843 -3.525514 3.886627 H60 2.392232 -1.886066 4.360873 H61 0.990306 -0.901881 -0.461969 H62 1.071353 2.138087 -1.080515 H63 0.219516 2.388195 1.835592 H64 1.556836 3.239804 1.080444 H65 -2.077650 3.171555 1.549015 H66 -3.647208 4.886666 0.712686 H67 -2.868421 6.613200 -0.894455 H68 -0.502061 6.609938 -1.648730 H69 1.064409 4.896977 -0.811150 H70 -1.017697 1.395028 -1.242916 H71 -3.104027 0.793273 -0.624737 H72 -2.333810 -2.116151 -0.060691 H73 -3.925767 -1.604346 -0.620665 H74 -2.993318 -0.121463 2.135592 H75 -7.209649 0.871560 1.092119 H76 -7.088613 1.181953 -0.656693 H77 -7.835534 -0.447535 -2.239642 H78 -8.873222 -2.636145 -2.735667 H79 -9.150053 -4.315175 -0.929372 H80 -8.387644 -3.787646 1.372115 H81 -7.346619 -1.590802 1.862359 H82 -2.866222 -2.268865 -2.601555 H83 -2.728173 -0.529920 -2.671829 H84 0.472588 -1.283924 -3.525806 h1w O36 roh C35 112.6385 O28 -120.0 x h1w 1.0 O36 90.0 H56 0.0 o1w h1w 0.95 x 90.0 O36 180.0 h2w o1w 0.95 h1w 104.5 x 0.0 roh 1.1 Does anyone know why my job is not completing? Thanks a lot for your help. From owner-chemistry@ccl.net Mon Jun 27 13:17:00 2011 From: "Pascal BOULET Pascal.Boulet]![univ-provence.fr" To: CCL Subject: CCL: Single Point Calculation Message-Id: <-44983-110627131434-11313-1rivS2WCoojV8OKI6LgONA|a|server.ccl.net> X-Original-From: Pascal BOULET Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 27 Jun 2011 19:14:07 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: Pascal BOULET [Pascal.Boulet-$-univ-provence.fr] Hello, Not sure what the problem is, but... Are you sure you need such a huge memory: 23 GB? Do you have it available on 8-procs of your computer? Your molecule and basis set do not seem that big... Pascal > ---------------------------------------- > From: Tijesunimi John Odebode tijesunimi]=[yahoo.com > Sent: Mon Jun 27 18:06:07 CEST 2011 > To: Boulet, Pascal > Subject: CCL: Single Point Calculation > > > > Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi|a|yahoo.com] > Hello CCL subscribers, > > I am doing a single point calculation on a molecule and the output always shows up with the job > uncompleted. Here is the output: > > %chk=AG6-dih-3_HF_dft_go > %mem=23200mb > %nprocshared=8 > Will use up to 8 processors via shared memory. > ------------- > # HF/6-31G(d) > ------------- > 1/38=1/1; > 2/12=2,17=6,18=5,40=1/2; > 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; > 4//1; > 5/5=2,38=5/2; > 6/7=2,8=2,9=2,10=2,28=1/1; > 99/5=1,9=1/99; > --------------------------------- > N26...HOH 0.0 degrees HF/6-31g(d) > --------------------------------- > Symbolic Z-matrix: > Charge = 0 Multiplicity = 1 > C1 9.03414 -0.65287 -1.42992 > C2 7.96378 -0.70289 -0.52239 > C3 8.24468 -0.62714 0.85017 > C4 9.55793 -0.51092 1.30221 > C5 10.60979 -0.47831 0.38911 > C6 10.34497 -0.54889 -0.98025 > C7 6.57202 -0.8077 -1.0771 > O8 6.37203 -0.59948 -2.27092 > C9 5.45759 -1.18492 -0.16781 > C10 4.18916 -1.10574 -0.58713 > C11 2.93229 -1.51153 0.14678 > C12 3.11247 -1.83668 1.64095 > C13 1.84749 -2.39184 2.31036 > C14 2.07681 -2.75993 3.78085 > N15 1.86329 -0.52999 -0.12102 > C16 1.92881 0.76581 0.27142 > O17 2.90418 1.26051 0.82626 > C18 0.75048 1.68672 -0.13564 > C19 0.56411 2.82594 0.89696 > C20 -0.39447 3.89715 0.41856 > C21 -1.73166 3.91603 0.83847 > C22 -2.61897 4.8865 0.36848 > C23 -2.18267 5.85656 -0.53243 > C24 -0.85323 5.85311 -0.95718 > C25 0.02919 4.88355 -0.48499 > N26 -0.51352 0.99649 -0.46353 > C27 -1.27963 0.35597 0.47117 > O28 -0.8607 0.04 1.57846 > C29 -2.72718 0.02084 0.05197 > C30 -2.86288 -1.36004 -0.64513 > C31 -2.3997 -1.40766 -2.10778 > C32 -0.91241 -1.59464 -2.29327 > O33 -0.17529 -2.17371 -1.51988 > N34 -3.50142 0.06778 1.28254 > C35 -4.85377 0.17979 1.38992 > O36 -5.46287 0.1288 2.44303 > O37 -5.42594 0.37221 0.16574 > C38 -6.8779 0.46716 0.13822 > C39 -7.51893 -0.87054 -0.15442 > C40 -7.68252 -1.8248 0.8603 > C41 -8.26405 -3.05914 0.57966 > C42 -8.69331 -3.35621 -0.71481 > C43 -8.53791 -2.41362 -1.72965 > C44 -7.95222 -1.17991 -1.44846 > O45 -0.47742 -1.07723 -3.45981 > H46 11.63088 -0.39466 0.74115 > H47 9.75763 -0.44399 2.36465 > H48 7.44141 -0.63101 1.57397 > H49 8.80822 -0.69757 -2.48572 > H50 11.16074 -0.52009 -1.69233 > H51 5.69483 -1.52453 0.8303 > H52 4.0286 -0.74335 -1.59797 > H53 2.57341 -2.42153 -0.35304 > H54 3.44912 -0.93419 2.15761 > H55 3.91511 -2.57893 1.72735 > H56 1.04153 -1.65648 2.24112 > H57 1.50674 -3.28005 1.76145 > H58 1.16218 -3.1485 4.23834 > H59 2.85384 -3.52551 3.88663 > H60 2.39223 -1.88607 4.36087 > H61 0.99031 -0.90188 -0.46197 > H62 1.07135 2.13809 -1.08052 > H63 0.21952 2.3882 1.83559 > H64 1.55684 3.2398 1.08044 > H65 -2.07765 3.17156 1.54902 > H66 -3.64721 4.88667 0.71269 > H67 -2.86842 6.6132 -0.89446 > H68 -0.50206 6.60994 -1.64873 > H69 1.06441 4.89698 -0.81115 > H70 -1.0177 1.39503 -1.24292 > H71 -3.10403 0.79327 -0.62474 > H72 -2.33381 -2.11615 -0.06069 > H73 -3.92577 -1.60435 -0.62067 > H74 -2.99332 -0.12146 2.13559 > H75 -7.20965 0.87156 1.09212 > H76 -7.08861 1.18195 -0.65669 > H77 -7.83553 -0.44754 -2.23964 > H78 -8.87322 -2.63615 -2.73567 > H79 -9.15005 -4.31517 -0.92937 > H80 -8.38764 -3.78765 1.37212 > H81 -7.34662 -1.5908 1.86236 > H82 -2.86622 -2.26886 -2.60156 > H83 -2.72817 -0.52992 -2.67183 > H84 0.47259 -1.28392 -3.52581 > h1w O36 roh C35 112.6385 O28 120. 0 > x h1w 1. O36 90. H56 90. 0 > o1w h1w 0.95 x 90. O36 180. 0 > h2w o1w 0.95 h1w 104.5 x 90. 0 > Variables: > roh 1.1 > > Stoichiometry C35H41N3O8 > Framework group C1[X(C35H41N3O8)] > Deg. of freedom 255 > 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 9.270383 -0.631170 -1.294729 > 2 6 0 8.182478 -0.656316 -0.407250 > 3 6 0 8.434107 -0.514492 0.965748 > 4 6 0 9.736049 -0.358225 1.437986 > 5 6 0 10.805814 -0.351002 0.545372 > 6 6 0 10.570123 -0.487275 -0.824354 > 7 6 0 6.803994 -0.807001 -0.984106 > 8 8 0 6.625568 -0.655887 -2.189875 > 9 6 0 5.676619 -1.159549 -0.080882 > 10 6 0 4.416051 -1.118492 -0.528419 > 11 6 0 3.150285 -1.509635 0.198099 > 12 6 0 3.304411 -1.764298 1.708773 > 13 6 0 2.033962 -2.307681 2.377499 > 14 6 0 2.238305 -2.605551 3.867441 > 15 7 0 2.073206 -0.557398 -0.135131 > 16 6 0 2.112335 0.755634 0.199280 > 17 8 0 3.069034 1.289499 0.750310 > 18 6 0 0.929671 1.639378 -0.272447 > 19 6 0 0.706088 2.821095 0.703456 > 20 6 0 -0.257546 3.855068 0.158003 > 21 6 0 -1.603191 3.872728 0.550033 > 22 6 0 -2.494331 4.807525 0.018963 > 23 6 0 -2.053445 5.742412 -0.916242 > 24 6 0 -0.715673 5.739830 -1.313968 > 25 6 0 0.170520 4.805965 -0.780833 > 26 7 0 -0.317456 0.916096 -0.593643 > 27 6 0 -1.093398 0.306939 0.353818 > 28 8 0 -0.692813 0.047596 1.482394 > 29 6 0 -2.527178 -0.068533 -0.078341 > 30 6 0 -2.629021 -1.481342 -0.714564 > 31 6 0 -2.135353 -1.587923 -2.164073 > 32 6 0 -0.642080 -1.760655 -2.311374 > 33 8 0 0.087173 -2.293076 -1.498025 > 34 7 0 -3.327044 0.022213 1.133237 > 35 6 0 -4.682759 0.118571 1.208602 > 36 8 0 -5.312519 0.105972 2.250667 > 37 8 0 -5.232404 0.246922 -0.034152 > 38 6 0 -6.684690 0.318650 -0.094731 > 39 6 0 -7.300598 -1.040397 -0.338962 > 40 6 0 -7.471420 -1.950260 0.714607 > 41 6 0 -8.029553 -3.204627 0.478833 > 42 6 0 -8.427969 -3.566223 -0.809060 > 43 6 0 -8.265168 -2.668151 -1.862377 > 44 6 0 -7.702873 -1.414330 -1.625954 > 45 8 0 -0.190654 -1.289918 -3.491355 > 46 1 0 11.818196 -0.236184 0.913414 > 47 1 0 9.912975 -0.240433 2.500034 > 48 1 0 7.616315 -0.497797 1.672919 > 49 1 0 9.066787 -0.726860 -2.351674 > 50 1 0 11.399820 -0.478343 -1.520700 > 51 1 0 5.898148 -1.450170 0.936124 > 52 1 0 4.271116 -0.804534 -1.557666 > 53 1 0 2.814631 -2.446571 -0.266887 > 54 1 0 3.617602 -0.834445 2.190493 > 55 1 0 4.115528 -2.489714 1.844677 > 56 1 0 1.219262 -1.588416 2.258980 > 57 1 0 1.717129 -3.224787 1.862849 > 58 1 0 1.320090 -2.986824 4.323890 > 59 1 0 3.023766 -3.353795 4.023260 > 60 1 0 2.529386 -1.701759 4.413325 > 61 1 0 1.212740 -0.957399 -0.476071 > 62 1 0 1.263411 2.052442 -1.230301 > 63 1 0 0.348577 2.421002 1.653984 > 64 1 0 1.688897 3.257721 0.887594 > 65 1 0 -1.953093 3.155942 1.286659 > 66 1 0 -3.529307 4.807736 0.342365 > 67 1 0 -2.742279 6.471537 -1.325772 > 68 1 0 -0.361159 6.469894 -2.032075 > 69 1 0 1.211912 4.820258 -1.086690 > 70 1 0 -0.811150 1.271429 -1.400161 > 71 1 0 -2.900979 0.666818 -0.796762 > 72 1 0 -2.101381 -2.202263 -0.086023 > 73 1 0 -3.688619 -1.740282 -0.700101 > 74 1 0 -2.833892 -0.120677 2.003910 > 75 1 0 -7.041598 0.760630 0.833062 > 76 1 0 -6.889176 0.993594 -0.925298 > 77 1 0 -7.580387 -0.716719 -2.447108 > 78 1 0 -8.576624 -2.940862 -2.863701 > 79 1 0 -8.866603 -4.540667 -0.988863 > 80 1 0 -8.159030 -3.898414 1.300951 > 81 1 0 -7.159455 -1.666257 1.711462 > 82 1 0 -2.579430 -2.477461 -2.627383 > 83 1 0 -2.464592 -0.741575 -2.773803 > 84 1 0 0.763336 -1.485040 -3.529056 > 85 1 0 -5.951571 0.993320 2.369938 > 86 8 0 -6.503480 1.759666 2.472946 > 87 1 0 -7.389191 1.429337 2.378608 > --------------------------------------------------------------------- > Rotational constants (GHZ): 0.1116244 0.0264777 0.0242361 > > Also, here is the input file: > > > %chk=AG6-dih-3_HF_dft_go > %mem=23200mb > %nprocshared=8 > # HF/6-31G(d) sp maxdisk=10gb > > N26...HOH 0.0 degrees HF/6-31g(d) > > 0 1 > C1 9.034142 -0.652868 -1.429924 > C2 7.963784 -0.702892 -0.522389 > C3 8.244682 -0.627140 0.850167 > C4 9.557933 -0.510918 1.302212 > C5 10.609785 -0.478306 0.389111 > C6 10.344969 -0.548888 -0.980254 > C7 6.572024 -0.807704 -1.077104 > O8 6.372034 -0.599480 -2.270920 > C9 5.457589 -1.184916 -0.167806 > C10 4.189160 -1.105744 -0.587125 > C11 2.932293 -1.511525 0.146777 > C12 3.112474 -1.836683 1.640949 > C13 1.847487 -2.391841 2.310357 > C14 2.076808 -2.759926 3.780845 > N15 1.863288 -0.529992 -0.121023 > C16 1.928811 0.765814 0.271416 > O17 2.904176 1.260513 0.826262 > C18 0.750477 1.686715 -0.135639 > C19 0.564105 2.825941 0.896960 > C20 -0.394465 3.897150 0.418563 > C21 -1.731658 3.916030 0.838467 > C22 -2.618965 4.886496 0.368475 > C23 -2.182667 5.856555 -0.532431 > C24 -0.853231 5.853106 -0.957183 > C25 0.029186 4.883548 -0.484985 > N26 -0.513524 0.996486 -0.463531 > C27 -1.279625 0.355973 0.471174 > O28 -0.860704 0.040004 1.578459 > C29 -2.727181 0.020840 0.051970 > C30 -2.862883 -1.360036 -0.645128 > C31 -2.399701 -1.407658 -2.107776 > C32 -0.912412 -1.594636 -2.293271 > O33 -0.175286 -2.173710 -1.519878 > N34 -3.501421 0.067783 1.282535 > C35 -4.853770 0.179794 1.389920 > O36 -5.462873 0.128799 2.443034 > O37 -5.425941 0.372213 0.165740 > C38 -6.877897 0.467162 0.138215 > C39 -7.518927 -0.870540 -0.154419 > C40 -7.682521 -1.824800 0.860304 > C41 -8.264049 -3.059143 0.579657 > C42 -8.693313 -3.356206 -0.714809 > C43 -8.537909 -2.413622 -1.729648 > C44 -7.952216 -1.179913 -1.448462 > O45 -0.477420 -1.077235 -3.459810 > H46 11.630877 -0.394658 0.741148 > H47 9.757627 -0.443993 2.364646 > H48 7.441410 -0.631005 1.573972 > H49 8.808220 -0.697571 -2.485719 > H50 11.160742 -0.520085 -1.692334 > H51 5.694827 -1.524527 0.830301 > H52 4.028601 -0.743351 -1.597974 > H53 2.573414 -2.421535 -0.353036 > H54 3.449122 -0.934190 2.157615 > H55 3.915106 -2.578928 1.727346 > H56 1.041525 -1.656479 2.241120 > H57 1.506738 -3.280055 1.761450 > H58 1.162180 -3.148502 4.238336 > H59 2.853843 -3.525514 3.886627 > H60 2.392232 -1.886066 4.360873 > H61 0.990306 -0.901881 -0.461969 > H62 1.071353 2.138087 -1.080515 > H63 0.219516 2.388195 1.835592 > H64 1.556836 3.239804 1.080444 > H65 -2.077650 3.171555 1.549015 > H66 -3.647208 4.886666 0.712686 > H67 -2.868421 6.613200 -0.894455 > H68 -0.502061 6.609938 -1.648730 > H69 1.064409 4.896977 -0.811150 > H70 -1.017697 1.395028 -1.242916 > H71 -3.104027 0.793273 -0.624737 > H72 -2.333810 -2.116151 -0.060691 > H73 -3.925767 -1.604346 -0.620665 > H74 -2.993318 -0.121463 2.135592 > H75 -7.209649 0.871560 1.092119 > H76 -7.088613 1.181953 -0.656693 > H77 -7.835534 -0.447535 -2.239642 > H78 -8.873222 -2.636145 -2.735667 > H79 -9.150053 -4.315175 -0.929372 > H80 -8.387644 -3.787646 1.372115 > H81 -7.346619 -1.590802 1.862359 > H82 -2.866222 -2.268865 -2.601555 > H83 -2.728173 -0.529920 -2.671829 > H84 0.472588 -1.283924 -3.525806 > h1w O36 roh C35 112.6385 O28 -120.0 > x h1w 1.0 O36 90.0 H56 0.0 > o1w h1w 0.95 x 90.0 O36 180.0 > h2w o1w 0.95 h1w 104.5 x 0.0 > > roh 1.1 > > > Does anyone know why my job is not completing? Thanks a lot for your help.> > From owner-chemistry@ccl.net Mon Jun 27 21:43:00 2011 From: "Henry Martinez hmartine||gmail.com" To: CCL Subject: CCL: Dalton Software installation Message-Id: <-44984-110627214215-21593-tU4U4YUR734TGvaTKHH6Ng a server.ccl.net> X-Original-From: "Henry Martinez" Date: Mon, 27 Jun 2011 21:42:13 -0400 Sent to CCL by: "Henry Martinez" [hmartine*o*gmail.com] Hello everyone, I have been reading from the Dalton User manual how to install the Dalton software, and honestly I am a little lost. I was wondering if anybody knows a more step by step manual that I could follow. This could be for linux, or even better MAC OSX. Thanks a lot for the help From owner-chemistry@ccl.net Mon Jun 27 22:18:01 2011 From: "Delwar Hossain hossaind2004**yahoo.com" To: CCL Subject: CCL:G: G03 job terminated: request for help Message-Id: <-44985-110627151237-4729-JH3ViYX49Az0eg99s7Pkgw . server.ccl.net> X-Original-From: Delwar Hossain Content-Type: text/plain; charset=us-ascii Date: Mon, 27 Jun 2011 12:12:25 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Delwar Hossain [hossaind2004!^!yahoo.com] Hi G03 users, I am trying to optimize geometry and frequency calculation using PBEPBE/6-311G** and PBEPBE/6-311++G**. The calculation finished successfully with PBEPBE/6-311G**.With PBEPBE/6-311++G**, the job run successfully until geometry optimization. However, when I try to calculate frequency, the job always terminated with the message given below. Before I assumed this is due to scratch file problem. The administrator also increase the size of scratch file. But still the problem persistent. I therefore, request you to help me giving your suggestion/advice how to solve this problem. Thank you in advance. With best regards, Delwar Error message: Erroneous write. Write -1 instead of 4096. fd = 4 orig len = 4096 left = 4096 Erroneous write. Write -1 instead of 4096. fd = 4 orig len = 4096 left = 4096 g_write g_write: No space left on device beogaussian output ------------------------------------------------------------- Removing job input file. Scratch files used: total 108G -rw-r--r-- 1 dhossain faculty 0 Jun 20 10:18 Gau-302.d2e -rw-r--r-- 1 dhossain faculty 0 Jun 20 10:18 Gau-302.int -rw-r--r-- 1 dhossain faculty 108G Jun 26 15:39 Gau-302.rwf -rw-r--r-- 1 dhossain faculty 512K Jun 21 00:13 Gau-302.scr --------------------------------------------------------------------------------