From owner-chemistry@ccl.net Tue Aug 2 07:52:01 2016 From: "Dr. Renjith Raveendran Pillai renjithkadavoor=-=gmail.com" To: CCL Subject: CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical shift Message-Id: <-52343-160801152835-9625-iO8cLnG6ux/9JuowSpJXoQ]![server.ccl.net> X-Original-From: "Dr. Renjith Raveendran Pillai" Content-Type: multipart/alternative; boundary=001a1141b2a0de6b6d053906cdfe Date: Tue, 2 Aug 2016 00:01:09 +0530 MIME-Version: 1.0 Sent to CCL by: "Dr. Renjith Raveendran Pillai" [renjithkadavoor]![gmail.com] --001a1141b2a0de6b6d053906cdfe Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Friends, I have done NMR calculation of TMS using DFT/B3LYP/6-311++G(d,p) level in Gaussian09. In the output file I got the following results. SCF GIAO Magnetic shielding tensor (ppm): 1 Si Isotropic =3D 350.9089 Anisotropy =3D 23.3291 XX=3D 364.5002 YX=3D -3.4060 ZX=3D -8.4237 XY=3D -6.6748 YY=3D 352.7363 ZY=3D -20.1987 XZ=3D -6.3689 YZ=3D -20.9005 ZZ=3D 335.4903 Eigenvalues: 320.0267 366.2384 366.4616 2 H Isotropic =3D 27.6931 Anisotropy =3D 6.8972 XX=3D 25.6639 YX=3D 0.7693 ZX=3D 1.0970 XY=3D 0.7241 YY=3D 27.4233 ZY=3D 3.0600 XZ=3D 1.1364 YZ=3D 3.0440 ZZ=3D 29.9922 Eigenvalues: 25.3892 25.3989 32.2913 3 C Isotropic =3D 189.7463 Anisotropy =3D 10.1622 XX=3D 190.6117 YX=3D 1.3229 ZX=3D -1.2917 XY=3D -0.1326 YY=3D 193.5918 ZY=3D -6.9214 XZ=3D -0.9132 YZ=3D -4.2351 ZZ=3D 185.0356 Eigenvalues: 182.2206 190.4973 196.5212 4 C Isotropic =3D 189.7744 Anisotropy =3D 10.0913 XX=3D 193.9753 YX=3D 0.0365 ZX=3D -4.0105 XY=3D -1.7061 YY=3D 188.6455 ZY=3D -2.5958 XZ=3D -5.6748 YZ=3D -4.5671 ZZ=3D 186.7023 Eigenvalues: 182.2621 190.5591 196.5019 5 C Isotropic =3D 189.7579 Anisotropy =3D 10.1740 XX=3D 194.1137 YX=3D -3.7096 ZX=3D -0.5168 XY=3D -2.7144 YY=3D 188.3291 ZY=3D -4.4505 XZ=3D 2.0998 YZ=3D -5.6908 ZZ=3D 186.8309 Eigenvalues: 182.2505 190.4826 196.5406 6 H Isotropic =3D 32.3862 Anisotropy =3D 10.4268 XX=3D 30.7754 YX=3D 0.8238 ZX=3D -4.7195 XY=3D 1.0531 YY=3D 29.9167 ZY=3D -1.4742 XZ=3D -4.5227 YZ=3D -1.2606 ZZ=3D 36.4664 Eigenvalues: 28.1783 29.6428 39.3373 7 H Isotropic =3D 32.6324 Anisotropy =3D 9.5086 XX=3D 33.7093 YX=3D -3.9762 ZX=3D 0.3337 XY=3D -4.2097 YY=3D 35.1699 ZY=3D -2.0964 XZ=3D 0.3073 YZ=3D -2.3609 ZZ=3D 29.0179 Eigenvalues: 28.0433 30.8823 38.9714 8 H Isotropic =3D 32.5971 Anisotropy =3D 8.4056 XX=3D 32.9969 YX=3D 3.1214 ZX=3D 3.6323 XY=3D 3.1402 YY=3D 32.7549 ZY=3D 1.4633 XZ=3D 3.4972 YZ=3D 1.5274 ZZ=3D 32.0396 Eigenvalues: 28.5943 30.9962 38.2008 9 H Isotropic =3D 32.3837 Anisotropy =3D 10.4366 XX=3D 37.8260 YX=3D 0.1568 ZX=3D 3.6735 XY=3D 0.0681 YY=3D 28.1777 ZY=3D 0.0444 XZ=3D 3.3682 YZ=3D 0.2128 ZZ=3D 31.1473 Eigenvalues: 28.1719 29.6378 39.3414 10 H Isotropic =3D 32.6405 Anisotropy =3D 9.5061 XX=3D 31.3241 YX=3D 1.0736 ZX=3D -2.3375 XY=3D 1.0382 YY=3D 33.4056 ZY=3D -4.9675 XZ=3D -2.0053 YZ=3D -5.0269 ZZ=3D 33.1919 Eigenvalues: 28.0607 30.8829 38.9779 11 H Isotropic =3D 32.5950 Anisotropy =3D 8.4110 XX=3D 30.5468 YX=3D -0.8270 ZX=3D -1.8590 XY=3D -0.7204 YY=3D 35.4200 ZY=3D 3.8496 XZ=3D -1.9133 YZ=3D 3.7707 ZZ=3D 31.8181 Eigenvalues: 28.5739 31.0087 38.2023 12 H Isotropic =3D 32.6383 Anisotropy =3D 9.5086 XX=3D 38.6520 YX=3D 1.0780 ZX=3D -1.3408 XY=3D 0.7935 YY=3D 30.1038 ZY=3D -1.5671 XZ=3D -1.2956 YZ=3D -1.3783 ZZ=3D 29.1593 Eigenvalues: 28.0582 30.8794 38.9774 13 H Isotropic =3D 32.5961 Anisotropy =3D 8.4179 XX=3D 30.4918 YX=3D -1.0413 ZX=3D 0.3605 XY=3D -0.9231 YY=3D 29.1174 ZY=3D 0.3169 XZ=3D 0.3869 YZ=3D 0.4000 ZZ=3D 38.1792 Eigenvalues: 28.5808 30.9995 38.2081 14 H Isotropic =3D 32.3895 Anisotropy =3D 10.4394 XX=3D 29.3117 YX=3D -1.4233 ZX=3D 0.7311 XY=3D -1.2598 YY=3D 39.1697 ZY=3D 0.2515 XZ=3D 0.6449 YZ=3D -0.0576 ZZ=3D 28.6870 Eigenvalues: 28.1801 29.6393 39.3491 Out of these which value should I take as absolute shielding constant for H and C? Regards Dr. Renjith Raveendran Pillai On Mon, Aug 1, 2016 at 7:25 PM, Hans-Ullrich SIEHL ullrich.siehl%x% uni-ulm.de wrote: > > Sent to CCL by: Hans-Ullrich SIEHL [ullrich.siehl-$-uni-ulm.de] > Don=C2=B4t forget that TMS has symmetry TD > > Hans-Ullrich Siehl > > Mon 01.08.2016, 15:55:07 (CEST) > > > On 01.08.2016 08:10, Norrby, Per-Ola Per-Ola.Norrby#,#astrazeneca.com > wrote: > >> >> Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-,-astrazeneca.com] >> Just calculate tetramethylsilane (TMS) at exactly the same level, and us= e >> that calculated value as zero. A very rapid calculation. >> >> /Per-Ola >> >> Sent from my iPhone >> >> On 1 aug. 2016, at 04:35, Renjith Raveendran Pillai renjithkadavoor * >>> gmail.com wrote: >>> >>> >>> Sent to CCL by: "Renjith Raveendran Pillai" [renjithkadavoor:_: >>> gmail.com] >>> Dear Friends, >>> I have calculated the SCF GIAO magnetic shiedling tensor (ppm) in DMSO >>> using Gaussian09 for a chalcone derivative at b3lyp/6-311g++(d,p) level= . In >>> order to calculate 1H and 13 C NMR chemical shifts values theoretically= , I >>> want to know the values of absolute shielding constants of hydrogen and >>> carbon. Anyone Please help me. >>> Regards >>> Dr. Renjith Raveendran Pillai >>> Assistant Professor >>> Univeristy of Kerala >>> Trivandrum, Kerala, India >>> email: renjithkadavoor]-[gmail.com> >>> >>> ________________________________ >> >> >> Confidentiality Notice: This message is private and may contain >> confidential and proprietary information. If you have received this mess= age >> in error, please notify us and remove it from your system and note that = you >> must not copy, distribute or take any action in reliance on it. 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<-52344-160802042915-6450-A6L6BVUmH5IptbV287yqZg]^[server.ccl.net> X-Original-From: "Norrby, Per-Ola" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 2 Aug 2016 08:29:05 +0000 MIME-Version: 1.0 Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby[a]astrazeneca.com] If you use symmetry, make sure it is the right one, there is also a multiple maximum Td structure of TMS! You can accidentally converge to the wrong one if you start out bad. Check by Freq calculation. /Per-Ola Sent from my iPhone > On 1 aug. 2016, at 17:42, Hans-Ullrich SIEHL ullrich.siehl%x%uni-ulm.de wrote: > > > Sent to CCL by: Hans-Ullrich SIEHL [ullrich.siehl-$-uni-ulm.de] > Donīt forget that TMS has symmetry TD > > Hans-Ullrich Siehl > > Mon 01.08.2016, 15:55:07 (CEST) > > >> On 01.08.2016 08:10, Norrby, Per-Ola Per-Ola.Norrby#,#astrazeneca.com wrote: >> >> Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-,-astrazeneca.com] >> Just calculate tetramethylsilane (TMS) at exactly the same level, and use that calculated value as zero. A very rapid calculation. >> >> /Per-Ola >> >> Sent from my iPhone >> >>> On 1 aug. 2016, at 04:35, Renjith Raveendran Pillai renjithkadavoor * gmail.com wrote: >>> >>> >>> Sent to CCL by: "Renjith Raveendran Pillai" [renjithkadavoor:_:gmail.com] >>> Dear Friends, >>> I have calculated the SCF GIAO magnetic shiedling tensor (ppm) in DMSO using Gaussian09 for a chalcone derivative at b3lyp/6-311g++(d,p) level. In order to calculate 1H and 13 C NMR chemical shifts values theoretically, I want to know the values of absolute shielding constants of hydrogen and carbon. Anyone Please help me. >>> Regards >>> Dr. Renjith Raveendran Pillai >>> Assistant Professor >>> Univeristy of Kerala >>> Trivandrum, Kerala, India >>> email: renjithkadavoor]-[gmail.com> >> ________________________________ >> >> >> Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful.http://www.ccl.net/chemistry/sub_unsub.shtml> > ________________________________ Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful. From owner-chemistry@ccl.net Tue Aug 2 09:02:00 2016 From: "Ajay choudhary acajay03%x%gmail.com" To: CCL Subject: CCL:G: Severe error Message 2070 in Gaussian 09(Windows) Message-Id: <-52345-160802083037-29525-ftJKOUwlFLBFyDKJ/RP3bg:server.ccl.net> X-Original-From: "Ajay choudhary" Date: Tue, 2 Aug 2016 08:30:36 -0400 Sent to CCL by: "Ajay choudhary" [acajay03\a/gmail.com] Hello All, i am getting 2070 error message on every job that is run. There are no errors in input file as they are running perfectly on other servers having Gaussian 09. Even the files i have already computed are showing 2070 error message. Please tell if there is something wrong with my Gaussian 09(windows) software. If it is, then how this issue can be resolved. Thanks Ajay Choudhary From owner-chemistry@ccl.net Tue Aug 2 09:36:01 2016 From: "Tobias Kraemer t.kraemer,+,hw.ac.uk" To: CCL Subject: CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical shift Message-Id: <-52346-160802084544-29406-1hb0PeOuwrac9WfPQxHMPg|*|server.ccl.net> X-Original-From: "Tobias Kraemer" Date: Tue, 2 Aug 2016 08:45:41 -0400 Sent to CCL by: "Tobias Kraemer" [t.kraemer{}hw.ac.uk] Dear Renjith, You will need the isotropic magnetic shielding tensors, hence pick the value listed after "Isotropic =" for each nucleus. Now, it doesn't look like you have imposed Td symmetry onto the molecule. You can average over the individual isotropic magnetic shieldings for each atomic species, which will yield a value for sigma_ref for H and C. You can see from the list that the values for each atom type are quite close to each other. Hope this helps Tobias Dr. Tobias Kraemer MRSC Research Associate Institute of Chemical Sciences School of Engineering & Physical Sciences Heriot-Watt University Edinburgh EH14 4AS United Kingdom email: t.kraemer!=!hw.ac.uk phone: +44 (0)131 451 3259 Dear Friends, I have done NMR calculation of TMS using DFT/B3LYP/6-311++G(d,p) level in Gaussian09. In the output file I got the following results. SCF GIAO Magnetic shielding tensor (ppm): 1 Si Isotropic = 350.9089 Anisotropy = 23.3291 XX= 364.5002 YX= -3.4060 ZX= -8.4237 XY= -6.6748 YY= 352.7363 ZY= -20.1987 XZ= -6.3689 YZ= -20.9005 ZZ= 335.4903 Eigenvalues: 320.0267 366.2384 366.4616 2 H Isotropic = 27.6931 Anisotropy = 6.8972 XX= 25.6639 YX= 0.7693 ZX= 1.0970 XY= 0.7241 YY= 27.4233 ZY= 3.0600 XZ= 1.1364 YZ= 3.0440 ZZ= 29.9922 Eigenvalues: 25.3892 25.3989 32.2913 3 C Isotropic = 189.7463 Anisotropy = 10.1622 XX= 190.6117 YX= 1.3229 ZX= -1.2917 XY= -0.1326 YY= 193.5918 ZY= -6.9214 XZ= -0.9132 YZ= -4.2351 ZZ= 185.0356 Eigenvalues: 182.2206 190.4973 196.5212 4 C Isotropic = 189.7744 Anisotropy = 10.0913 XX= 193.9753 YX= 0.0365 ZX= -4.0105 XY= -1.7061 YY= 188.6455 ZY= -2.5958 XZ= -5.6748 YZ= -4.5671 ZZ= 186.7023 Eigenvalues: 182.2621 190.5591 196.5019 5 C Isotropic = 189.7579 Anisotropy = 10.1740 XX= 194.1137 YX= -3.7096 ZX= -0.5168 XY= -2.7144 YY= 188.3291 ZY= -4.4505 XZ= 2.0998 YZ= -5.6908 ZZ= 186.8309 Eigenvalues: 182.2505 190.4826 196.5406 6 H Isotropic = 32.3862 Anisotropy = 10.4268 XX= 30.7754 YX= 0.8238 ZX= -4.7195 XY= 1.0531 YY= 29.9167 ZY= -1.4742 XZ= -4.5227 YZ= -1.2606 ZZ= 36.4664 Eigenvalues: 28.1783 29.6428 39.3373 7 H Isotropic = 32.6324 Anisotropy = 9.5086 XX= 33.7093 YX= -3.9762 ZX= 0.3337 XY= -4.2097 YY= 35.1699 ZY= -2.0964 XZ= 0.3073 YZ= -2.3609 ZZ= 29.0179 Eigenvalues: 28.0433 30.8823 38.9714 8 H Isotropic = 32.5971 Anisotropy = 8.4056 XX= 32.9969 YX= 3.1214 ZX= 3.6323 XY= 3.1402 YY= 32.7549 ZY= 1.4633 XZ= 3.4972 YZ= 1.5274 ZZ= 32.0396 Eigenvalues: 28.5943 30.9962 38.2008 9 H Isotropic = 32.3837 Anisotropy = 10.4366 XX= 37.8260 YX= 0.1568 ZX= 3.6735 XY= 0.0681 YY= 28.1777 ZY= 0.0444 XZ= 3.3682 YZ= 0.2128 ZZ= 31.1473 Eigenvalues: 28.1719 29.6378 39.3414 10 H Isotropic = 32.6405 Anisotropy = 9.5061 XX= 31.3241 YX= 1.0736 ZX= -2.3375 XY= 1.0382 YY= 33.4056 ZY= -4.9675 XZ= -2.0053 YZ= -5.0269 ZZ= 33.1919 Eigenvalues: 28.0607 30.8829 38.9779 11 H Isotropic = 32.5950 Anisotropy = 8.4110 XX= 30.5468 YX= -0.8270 ZX= -1.8590 XY= -0.7204 YY= 35.4200 ZY= 3.8496 XZ= -1.9133 YZ= 3.7707 ZZ= 31.8181 Eigenvalues: 28.5739 31.0087 38.2023 12 H Isotropic = 32.6383 Anisotropy = 9.5086 XX= 38.6520 YX= 1.0780 ZX= -1.3408 XY= 0.7935 YY= 30.1038 ZY= -1.5671 XZ= -1.2956 YZ= -1.3783 ZZ= 29.1593 Eigenvalues: 28.0582 30.8794 38.9774 13 H Isotropic = 32.5961 Anisotropy = 8.4179 XX= 30.4918 YX= -1.0413 ZX= 0.3605 XY= -0.9231 YY= 29.1174 ZY= 0.3169 XZ= 0.3869 YZ= 0.4000 ZZ= 38.1792 Eigenvalues: 28.5808 30.9995 38.2081 14 H Isotropic = 32.3895 Anisotropy = 10.4394 XX= 29.3117 YX= -1.4233 ZX= 0.7311 XY= -1.2598 YY= 39.1697 ZY= 0.2515 XZ= 0.6449 YZ= -0.0576 ZZ= 28.6870 Eigenvalues: 28.1801 29.6393 39.3491 Out of these which value should I take as absolute shielding constant for H and C? Regards Dr. Renjith Raveendran Pillai On Mon, Aug 1, 2016 at 7:25 PM, Hans-Ullrich SIEHL ullrich.siehl%x%uni- ulm.de wrote: Sent to CCL by: Hans-Ullrich SIEHL [ullrich.siehl-$-uni-ulm.de] Dont forget that TMS has symmetry TD Hans-Ullrich Siehl Mon 01.08.2016, 15:55:07 (CEST) On 01.08.2016 08:10, Norrby, Per-Ola Per-Ola.Norrby#,#astrazeneca.com wrote: Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-,-astrazeneca.com] Just calculate tetramethylsilane (TMS) at exactly the same level, and use that calculated value as zero. A very rapid calculation. /Per-Ola Sent from my iPhone On 1 aug. 2016, at 04:35, Renjith Raveendran Pillai renjithkadavoor * gmail.com wrote: Sent to CCL by: "Renjith Raveendran Pillai" [renjithkadavoor:_:gmail.com] Dear Friends, I have calculated the SCF GIAO magnetic shiedling tensor (ppm) in DMSO using Gaussian09 for a chalcone derivative at b3lyp/6-311g++(d,p) level. In order to calculate 1H and 13 C NMR chemical shifts values theoretically, I want to know the values of absolute shielding constants of hydrogen and carbon. Anyone Please help me. Regards Dr. Renjith Raveendran Pillai Assistant Professor Univeristy of Kerala Trivandrum, Kerala, India email: renjithkadavoor]-[gmail.com> ________________________________ Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Dr. RENJITH RAVEENDRAN PILLAI From owner-chemistry@ccl.net Tue Aug 2 11:12:00 2016 From: "Elvis Martis elvis_bcp#,#elvismartis.in" To: CCL Subject: CCL:G: Severe error Message 2070 in Gaussian 09(Windows) Message-Id: <-52347-160802105928-24058-FdgsRoCNBpF9LZkdRC49UQ\a/server.ccl.net> X-Original-From: Elvis Martis Content-Type: multipart/alternative; boundary=001a11405cdc3566ba053917f659 Date: Tue, 2 Aug 2016 20:29:00 +0530 MIME-Version: 1.0 Sent to CCL by: Elvis Martis [elvis_bcp]~[elvismartis.in] --001a11405cdc3566ba053917f659 Content-Type: text/plain; charset=UTF-8 Hello Ajay, Can you share your input file and give more details about your machine where you are running your calculations? It will be slightly easier to pin point what could be wrong. Sent with MailTrack Regards *Elvis Martis* PhD Student, Bombay College of Pharmacy [image: photo] Email: elvis_bcp_-_elvismartis.in Website: http://www.elvismartis.in group website: http://www.profeccoutinho.net.in/ Address: Kalina, Santa Cruz [E] Alt. e-mail: elvis.martis_-_bcp.edu.in Encrypted E-mail: elvismartis_-_protonmail.ch On 2 August 2016 at 18:00, Ajay choudhary acajay03%x%gmail.com < owner-chemistry_-_ccl.net> wrote: > > Sent to CCL by: "Ajay choudhary" [acajay03\a/gmail.com] > Hello All, > i am getting 2070 error message on every job that is run. There are no > errors in input file as they are running perfectly on other servers having > Gaussian 09. Even the files i have already computed are showing 2070 error > message. > > Please tell if there is something wrong with my Gaussian 09(windows) > software. If it is, then how this issue can be resolved. > > Thanks > Ajay Choudhary> > > --001a11405cdc3566ba053917f659 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello Ajay,=C2=A0
C= an you share your input file and give more details about your machine where= you are running your calculations?
It will be slight= ly easier to pin point what could be wrong.



Sent with= MailTrack

Re= gards
=

Elvis Martis=C2=A0=C2=A0=C2=A0PhD Student, Bombay College of Phar= macy
3D"photo"Email:= =C2=A0elvis_bcp_-_elvismartis.in
Website:=C2=A0http://www.elvismarti= s.in
group website:=C2=A0http://www.profeccoutinho.net.in/
Address:=C2=A0Kalina= , Santa Cruz [E]
Alt. e-mail:=C2=A0elvis.martis_-_bcp.edu.in<= br>

<= font face=3D"comic sans ms, sans-serif">Encrypted E-mail: elvismartis_-_protonmail.ch=

On 2 August 2016 at 18:00, Ajay choudhary ac= ajay03%x%gmail.com <<= a href=3D"mailto:owner-chemistry_-_ccl.net" target=3D"_blank">owner-chemistry= _-_ccl.net> wrote:

Sent to CCL by: "Ajay=C2=A0 choudhary" [acajay03\a/gmail.com]
Hello All,
i am getting 2070 error message on every job that is run. There are no erro= rs in input file as they are running perfectly on other servers having Gaus= sian 09. Even the files i have already computed are showing 2070 error mess= age.

Please tell if there is something wrong with my Gaussian 09(windows) softwa= re. If it is, then how this issue can be resolved.

Thanks
Ajay Choudhary



-=3D This is automatically added to each message by the mailing script =3D-=
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--001a11405cdc3566ba053917f659-- From owner-chemistry@ccl.net Tue Aug 2 11:48:00 2016 From: "Igors Mihailovs igors.mihailovs0##gmail.com" To: CCL Subject: CCL:G: Severe error Message 2070 in Gaussian 09(Windows) Message-Id: <-52348-160802110946-28088-kepWK1I8SItPhOMRcYy/YA^-^server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a1140c3b4118d020539181bcd Date: Tue, 2 Aug 2016 18:09:19 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0/a\gmail.com] --001a1140c3b4118d020539181bcd Content-Type: text/plain; charset=UTF-8 Dear Ajay Choudhary, Just reporting error number does not make sense, I believe, for most people here. Please send at least last 50 lines (or all) of your output file and your full input file. It is also useful to google for your problem before asking questions. What I have said now is the first search result and from this same mailing list. With best wishes, Igors Mihailovs (engineer / PhD student) Institute of Solid State Physics University of Latvia 2016-08-02 15:30 GMT+03:00 Ajay choudhary acajay03%x%gmail.com < owner-chemistry|a|ccl.net>: > > Sent to CCL by: "Ajay choudhary" [acajay03\a/gmail.com] > Hello All, > i am getting 2070 error message on every job that is run. There are no > errors in input file as they are running perfectly on other servers having > Gaussian 09. Even the files i have already computed are showing 2070 error > message. > > Please tell if there is something wrong with my Gaussian 09(windows) > software. If it is, then how this issue can be resolved. > > Thanks > Ajay Choudhary> > > --001a1140c3b4118d020539181bcd Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Ajay Choudhary,

Just reporting= error number does not make sense, I believe, for most people here. Please = send at least last 50 lines (or all) of your output file and your full inpu= t file.
It is also useful to google for your problem before asking= questions. What I have said now is the first search result and from this s= ame mailing list.

With best wishes,
Igors Mihailovs (engin= eer / PhD student)
Institute of Solid State Physics
=
University of Latvia

<= /div>

2016-08-02 15:30 GMT+03:00 Ajay choudhary ac= ajay03%x%gmail.com <<= a href=3D"mailto:owner-chemistry|a|ccl.net" target=3D"_blank">owner-chemistry= |a|ccl.net>:

Sent to CCL by: "Ajay=C2=A0 choudhary" [acajay03\a/gmail.com]
Hello All,
i am getting 2070 error message on every job that is run. There are no erro= rs in input file as they are running perfectly on other servers having Gaus= sian 09. Even the files i have already computed are showing 2070 error mess= age.

Please tell if there is something wrong with my Gaussian 09(windows) softwa= re. If it is, then how this issue can be resolved.

Thanks
Ajay Choudhary



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY|a|ccl.n= et or use:
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--001a1140c3b4118d020539181bcd-- From owner-chemistry@ccl.net Tue Aug 2 14:56:01 2016 From: "Partha Sengupta anapspsmo**gmail.com" To: CCL Subject: CCL:G: Volume of C drive Message-Id: <-52349-160802145348-6061-lAYADWMKX57yRq13EUle9A(0)server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=047d7bd6c49264c1fd05391b3c42 Date: Wed, 3 Aug 2016 00:23:43 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo#gmail.com] --047d7bd6c49264c1fd05391b3c42 Content-Type: text/plain; charset=UTF-8 Friends, I am facing a trouble during calculation in Gaussian. Before the calculation starts, the free volume of C drive was 82 GB. But after completion of the job, the free volume reduces to 55GB. The volume of scratch folder become 24 GB. How can I overcome the problem. Help Partha -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --047d7bd6c49264c1fd05391b3c42 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Friends, I am facing a trouble during calcu= lation in Gaussian. Before the calculation starts, the free volume of C dri= ve was 82 GB. But after completion of the job, the free volume reduces to 5= 5GB. The volume of scratch folder become 24 GB.
How can I overcome= the problem.
Help
Partha

--
Dr. Partha Sarathi Sengupta
Asso= ciate Professor
Vivekananda Mahavidyalaya, Burdwan
<= /div>
--047d7bd6c49264c1fd05391b3c42-- From owner-chemistry@ccl.net Tue Aug 2 21:48:00 2016 From: "Renjith Bhaskaran renjithiitg#%#gmail.com" To: CCL Subject: CCL:G: Volume of C drive Message-Id: <-52350-160802174055-30222-ELUkSbo4THiDxHyYZuZbBQ^^^server.ccl.net> X-Original-From: Renjith Bhaskaran Content-Type: multipart/alternative; boundary=94eb2c13aaf200d6a805391d92ab Date: Tue, 2 Aug 2016 16:40:29 -0500 MIME-Version: 1.0 Sent to CCL by: Renjith Bhaskaran [renjithiitg+*+gmail.com] --94eb2c13aaf200d6a805391d92ab Content-Type: text/plain; charset=UTF-8 Looks strange, but I guess this might be due to the .rwf file stored in that folder. Make sure your calculation finished successfully (double check for any error messages). On Tue, Aug 2, 2016 at 1:53 PM, Partha Sengupta anapspsmo**gmail.com < owner-chemistry(0)ccl.net> wrote: > Friends, I am facing a trouble during calculation in Gaussian. Before the > calculation starts, the free volume of C drive was 82 GB. But after > completion of the job, the free volume reduces to 55GB. The volume of > scratch folder become 24 GB. > How can I overcome the problem. > Help > Partha > > -- > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > -- *Have a nice day!with best regards,Renjith Bhaskaran* --94eb2c13aaf200d6a805391d92ab Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Looks strange, but I guess this might be due to the .rw= f file stored in that folder. Make sure your calculation finished successfu= lly (double check for any error messages).



On Tue,= Aug 2, 2016 at 1:53 PM, Partha Sengupta anapspsmo**gmail.com <owner-chemistry(0)ccl.net> wrote:
Friends, I= am facing a trouble during calculation in Gaussian. Before the calculation= starts, the free volume of C drive was 82 GB. But after completion of the = job, the free volume reduces to 55GB. The volume of scratch folder become 2= 4 GB.
How can I overcome the problem.
Help
Partha
--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Ma= havidyalaya, Burdwan



--
Have a nice = day!
with best regards,
Renjith Bhaskaran
--94eb2c13aaf200d6a805391d92ab-- From owner-chemistry@ccl.net Tue Aug 2 22:23:00 2016 From: "Elvis Martis elvis_bcp:_:elvismartis.in" To: CCL Subject: CCL:G: Volume of C drive Message-Id: <-52351-160802215122-13887-GecD1Y64ROHk456faDOk7w|a|server.ccl.net> X-Original-From: Elvis Martis Content-Type: multipart/alternative; boundary=94eb2c12542aa8a0ab053921113d Date: Wed, 3 Aug 2016 07:21:15 +0530 MIME-Version: 1.0 Sent to CCL by: Elvis Martis [elvis_bcp||elvismartis.in] --94eb2c12542aa8a0ab053921113d Content-Type: text/plain; charset=UTF-8 Hello Partha, Please check if the temporary files that Gaussian writes while performing the calculations are cleaned once the calculation is complete. This should happen if the termination is normal but these files are not cleaned if the job dies with errors. Please see for files with names "Gau*.*", if they exist then delete them, one of these files could amount up to few GBs depending on your calculations. Hope this helps. On Wednesday, August 3, 2016, Partha Sengupta anapspsmo**gmail.com < owner-chemistry%a%ccl.net> wrote: > Friends, I am facing a trouble during calculation in Gaussian. Before the > calculation starts, the free volume of C drive was 82 GB. But after > completion of the job, the free volume reduces to 55GB. The volume of > scratch folder become 24 GB. > How can I overcome the problem. > Help > Partha > > -- > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > -- Greetings Elvis Martis BCP, Mumbai. --94eb2c12542aa8a0ab053921113d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello Partha,
Please check if the temporary files that Gaussian writes = while performing the=C2=A0calculations are cleaned once the calculation is = complete. This should happen if the termination is normal but these files a= re not cleaned if the job dies with errors.=C2=A0
Please see for = files with names=C2=A0=C2=A0"Gau*.*", if they exist then delete t= hem, one of these files could amount up to few GBs depending on your calcul= ations.=C2=A0


--
Greetings
Elvis Martis
BCP, Mumbai.=
--94eb2c12542aa8a0ab053921113d--