From owner-chemistry@ccl.net Fri Jul 31 04:16:01 2009 From: "Andreas Klamt klamt .. cosmologic.de" To: CCL Subject: CCL: Errratum in Re: CCL: Dipolar interactions in polar medium Message-Id: <-39888-090731041327-13059-HBLL7+//jZ2YwdhvhA0L0A|,|server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 31 Jul 2009 10:13:14 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt~~cosmologic.de] Dear CCLers, I just got aware of an error in my recent entry on "Dipolar interactions = in polar medium", where I reported results for the conformations of=20 1,2-dichloroethane: The result for the gasphase should read +1.64 kcal/mol, and hence it is=20 in the expected order with respect to the trend=20 water-cyclohexane-gasphase. I overlooked that in our COSMObase the=20 numberig of the gasphase conformations is made independently from the=20 numbering of the COSMO conformations according to the respective=20 energies, and that thus they are inverted in the case of=20 1,2-dichloroethane. I also like to clarify that obviously the second conformation of=20 1,2-dichloroethane (named syn by Mark in the original reply) is the=20 gauche conformation with a dihedral of 60=B0. Since the true syn-geometry= =20 is definitely not a stable conformer but a transition state, I had=20 erroneously adopted the terminology from the earlier CCL entry. Sorry for any confusion this may have caused Andreas Andreas Klamt klamt]![cosmologic.de schrieb: > > Sent to CCL by: Andreas Klamt [klamt .. cosmologic.de] > Our view of the conformational energy change by solvation is somewat=20 > different. > - In solution in general the net dipole moment is not of that=20 > importance. It is much more the arrangement of local dipole moments.=20 > Please note that the electrostatic component of the solvation energy=20 > of 1,4-dihydroxybenzene is almost twice that of phenol, and rather=20 > similar for both conformers, although one of them has zero dipole =20 > moment. > - Differences in vdW energy may be of great importance as well. > > In your case we do find with COSMO-RS based on BP86-TZVP DFT/COSMO=20 > calculations for the syn-anti difference (in kcal/mol) > water 0.06736 > cyclohexane 0.85088 > acetonitrile 0.11836 > gasphase -1.641 > > > This means we find that in the gasphase the more polar syn-conformer=20 > is by far the best, while in the non-polar cyclohexane the=20 > anti-conformer is lower by about 1 kcal/mol. Tigs appear to be a bit=20 > more complicated than just tbeing driven by the net dipole moment. > > Andreas > > > Kalju Kahn kalju*|*chem.ucsb.edu schrieb: >> Sent to CCL by: "Kalju Kahn" [kalju\a/chem.ucsb.edu] >> Mark, >> >> The way I usually think about solvent effects is in terms on net dipol= e >> moments, not in terms of "bad dipolar interactions". In your case, >> antiperiplanar conformation has zero dipole moment due to symmetry; >> synclinal conformer has a dipole moment. Thus, polar solvent stabiliz= es >> the synclinal conformation more than it stabilizes the antiperiplanar = >> one, >> and the energy difference betweeen the two is lowered in polar solvent= s. >> >> A classic example, studied by too many to be named here, is >> 1,2-dichloroethane (anti and gauche minima, syn rotational saddle=20 >> point). >> >> Best regards, >> >> Kalju >> >> =20 >>> For simplicity, assume the compound XCH2CH2Y has two conformers. The= >>> first >>> conformer has X and Y arranged antiperiplanar. The second conformer = >>> has X >>> and Y synclinal. The relative population of the two conformers in=20 >>> the gas >>> phase would depend on the dipolar interaction of X and Y. Now=20 >>> assume that >>> X >>> and Y were both electronegative and the compound was dissolved in a=20 >>> polar >>> medium. Would the polar medium stabilize the bad dipolar=20 >>> interaction and >>> lessen the energy difference between conformers? Or would the polar >>> medium >>> exacerbate the situation and increase the energy difference between >>> conformers? I tend to think the former is true. Is this correct? >>> >>> Thanks, >>> >>> >>> Mark >>> >>> =20 --=20 PD. Dr. Andreas Klamt CEO / Gesch=E4ftsf=FChrer COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt**cosmologic.de web www.cosmologic.de HRA 20653 Landgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Landgericht Koeln, GF: Dr. Andreas Klamt From owner-chemistry@ccl.net Fri Jul 31 07:10:01 2009 From: "Saurabh Agrawal Saurabh.Agrawal^^ucdconnect.ie" To: CCL Subject: CCL: Energy surface scan for VWD Message-Id: <-39889-090731054633-15566-sBYwAxDEwX7vZ+RThR02gA#server.ccl.net> X-Original-From: Saurabh Agrawal Content-language: en Content-type: multipart/alternative; boundary="Boundary_(ID_Tg1uQKTfVlHZD6iVKvyzBg)" Date: Fri, 31 Jul 2009 09:46:11 +0100 MIME-version: 1.0 Sent to CCL by: Saurabh Agrawal [Saurabh.Agrawal~~ucdconnect.ie] This is a multi-part message in MIME format. --Boundary_(ID_Tg1uQKTfVlHZD6iVKvyzBg) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: QUOTED-PRINTABLE Content-disposition: inline Dear CCL=A0Users, I am trying to calculate Van der=A0Waals parameters for Titanium-Sulf= ur. So I scanned the energy surface using " HF/6-311g**(2d,2p) " basi= s set and got the following results: Distance=A0=A0=A0=A0=A0=A0=A0 Energy 1.2=A0=A0=A0 -1244.47845138 1.4 =A0=A0 -1245.34099870 1.6=A0=A0=A0 -1245.67662395 1.8=A0=A0=A0 -1245.81214443 2=A0=A0=A0=A0=A0=A0 -1245.84911809 2.2=A0=A0 -1245.84292383 2.4=A0=A0 -1245.82137780 2.6=A0=A0 -1245.79690074 2.8=A0=A0 -1245.77487212 3=A0=A0=A0=A0=A0 -1245.75668972 3.2=A0 -1245.74221732 3.4=A0 -1245.73077221 3.6=A0 -1245.72177183 3.8=A0 -1245.69224055 4=A0=A0=A0=A0 -1245.69321198 4.2=A0 -1245.69394360 4.4=A0 -1245.69448838 =A0=20 It shows sigma around 2 angs=A0(which seems to be less) for Ti-S. But= energy never=A0 goes to positive even for every small distances. So = how do I calculate epsilon here? I am first time doing this kind of c= alculations, so could have done some thing wrong.=20 Any suggestion will be of great help for me. Sincere regards, Saurabh --Boundary_(ID_Tg1uQKTfVlHZD6iVKvyzBg) Content-type: text/html; charset=us-ascii Content-transfer-encoding: QUOTED-PRINTABLE Content-disposition: inline Dear CCL Users,=

I am trying to calculate Van der Waals parameters for Ti= tanium-Sulfur. So I scanned the energy surface using " HF/6-311g**(2d= ,2p) " basis set and got the following results:

Distance =        Energy
1.2    = -1244.47845138
1.4    -1245.34099870
1.6  &= nbsp; -1245.67662395
1.8    -1245.81214443
2&nbs= p;      -1245.84911809
2.2   -1= 245.84292383
2.4   -1245.82137780
2.6   -12= 45.79690074
2.8   -1245.77487212
3   &= nbsp;  -1245.75668972
3.2  -1245.74221732
3.4  -= 1245.73077221
3.6  -1245.72177183
3.8  -1245.69224055=
4     -1245.69321198
4.2  -1245.69394= 360
4.4  -1245.69448838

 
It shows sigma arou= nd 2 angs (which seems to be less) for Ti-S. But energy never&nb= sp; goes to positive even for every small distances. So how do I calc= ulate epsilon here? I am first time doing this kind of calculations, = so could have done some thing wrong.

Any suggestion will be o= f great help for me.

Sincere regards,

Saurabh


--Boundary_(ID_Tg1uQKTfVlHZD6iVKvyzBg)-- From owner-chemistry@ccl.net Fri Jul 31 07:56:01 2009 From: "Joe Leonard jleonard42_-_gmail.com" To: CCL Subject: CCL: Update from Disk question Message-Id: <-39890-090731071806-26689-EsNfr6an51/cN72tvjlIVA#%#server.ccl.net> X-Original-From: Joe Leonard Content-Type: multipart/alternative; boundary=Apple-Mail-3-145824240 Date: Fri, 31 Jul 2009 06:26:03 -0400 Mime-Version: 1.0 (Apple Message framework v935.3) Sent to CCL by: Joe Leonard [jleonard42,,gmail.com] --Apple-Mail-3-145824240 Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Content-Transfer-Encoding: 7bit Thanks to all that replied! I didn't get a lot of strong opinions either way, which suggests there's nothing amazingly right or wrong with the marketplace. I was recommended to look for and avoid Lacie and Seagate. A few use "even Iomega", others OWC. Several mentioned Time Capsule, and suggested Time Machine as an auto-backup utility of some merit. There were some more-expensive alternatives, such as MobileSTOR and Drobo, but I'm unable to justify such expenses at home. I would think any academic/commercial shop would have good backup alternatives given their low costs... Joe Leonard jleonard42]_[gmail.com -- The band is just fantastic, that is really what I think... Oh, by the way, which one's Pink? --Apple-Mail-3-145824240 Content-Type: text/html; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Thanks to all that = replied!

I didn't get a lot of strong opinions either = way, which suggests there's nothing amazingly right or wrong with the = marketplace.  I was recommended to look for and avoid Lacie and = Seagate. A few use "even Iomega", others OWC.  Several mentioned = Time Capsule, and suggested Time Machine as an auto-backup utility of = some merit.

There were some more-expensive = alternatives, such as MobileSTOR and Drobo, but I'm unable to justify = such expenses at home.   I would think any academic/commercial shop = would have good backup alternatives given their low = costs...

Joe Leonard
jleonard42]_[gmail.com
=
The band is just = fantastic, that is really what I think...  Oh, by the way, which = one's = Pink? 

=


= --Apple-Mail-3-145824240-- From owner-chemistry@ccl.net Fri Jul 31 08:36:00 2009 From: "mas iwan yuhidmaster:+:yahoo.com" To: CCL Subject: CCL:G: EOF while reading ECP pointer card Message-Id: <-39891-090731080855-8203-y+gCr+eSyyz9uA+o1zoVZA.:.server.ccl.net> X-Original-From: "mas iwan" Date: Fri, 31 Jul 2009 08:08:51 -0400 Sent to CCL by: "mas iwan" [yuhidmaster*yahoo.com] I try to sigle point opt. Pt over alumina surface. My input file just like this $ RunGauss #P HF/gen pseudo=read scf=qc # GFINPUT IOP(6/7=3) 6D 10F 6d 0 1 o o 1 oo2 al 2 alo3 1 aloo3 al 3 alal4 2 alalo4 1 dih4 o 4 oal5 3 oalal5 2 dih5 o 4 oal6 5 oalo6 3 dih6 o 6 oo7 4 ooal7 5 dih7 o 5 oo8 4 ooal8 6 dih8 al 8 alo9 5 aloo9 4 dih9 al 9 alal10 8 alalo10 5 dih10 o 10 oal11 9 oalal11 8 dih11 o 10 oal12 11 oalo12 9 dih12 o 12 oo13 10 ooal13 11 dih13 al 13 alo14 12 aloo14 10 dih14 o 8 oo15 9 ooal15 11 dih15 al 15 alo16 8 aloo16 9 dih16 o 16 oal17 15 oalo17 8 dih17 o 2 oo18 3 ooal18 5 dih18 o 15 oo19 16 ooal19 17 dih19 al 19 alo20 15 aloo20 16 dih20 o 20 oal21 19 oalo21 15 dih21 o 21 oo22 20 ooal22 19 dih22 o 21 oo23 20 ooal23 19 dih23 o 11 oo24 10 ooal24 12 dih24 o 24 oo25 11 ooo25 10 dih25 al 25 alo26 24 aloo26 11 dih26 pt 12 pto27 10 ptoal27 9 dih27 oo2 2.614955 alo3 1.849999 aloo3 149.590 alal4 2.638725 alalo4 116.836 dih4 -165.854 oal5 1.957571 oalal5 47.716 dih5 -176.255 oal6 1.854341 oalo6 164.380 dih6 13.647 oo7 2.609761 ooal7 149.832 dih7 -176.781 oo8 2.713164 ooal8 169.388 dih8 27.255 alo9 1.850000 aloo9 100.357 dih9 170.577 alal10 2.633853 alalo10 116.978 dih10 -4.915 oal11 1.949908 oalal11 47.862 dih11 -175.999 oal12 1.854475 oalo12 164.358 dih12 12.730 oo13 2.613579 ooal13 149.830 dih13 -176.347 alo14 1.850000 aloo14 149.791 dih14 179.995 oo15 2.615217 ooal15 149.395 dih15 -176.685 alo16 1.854995 aloo16 149.409 dih16 -179.998 oal17 1.960000 oalo17 164.083 dih17 176.648 oo18 2.716329 ooal18 100.326 dih18 -14.892 oo19 2.719752 ooal19 100.340 dih19 15.640 alo20 1.960000 aloo20 84.998 dih20 175.744 oal21 1.853004 oalo21 164.133 dih21 164.907 oo22 2.611523 ooal22 149.658 dih22 176.496 oo23 2.719897 ooal23 100.283 dih23 15.285 oo24 2.721574 ooal24 85.222 dih24 -164.838 oo25 2.609761 ooo25 108.193 dih25 -5.908 alo26 1.852574 aloo26 149.780 dih26 20.127 pto27 2.192097 ptoal27 125.515 dih27 -71.288 pt 0 lanl2dz **** al o 0 6-31g **** pt 0 lanl2dz then the result always end by EOF while reading ECP pointer card. Error termination via Lnk1e in /usr/local/g98/l301.exe. just like this #P HF/gen pseudo=read scf=qc # GFINPUT IOP(6/7=3) 6D 10F -------------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=7,8=22,11=9,16=1,17=8,24=10,25=1,30=1/1,2,3; 4/11=1/1; 5/5=2,8=3,32=1,38=4/8; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Jul 31 18:47:06 2009, MaxMem= 0 cpu: 0.0 (Enter /usr/local/g98/l101.exe) -- 6d -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 o o 1 oo2 al 2 alo3 1 aloo3 al 3 alal4 2 alalo4 1 dih4 0 o 4 oal5 3 oalal5 2 dih5 0 o 4 oal6 5 oalo6 3 dih6 0 o 6 oo7 4 ooal7 5 dih7 0 o 5 oo8 4 ooal8 6 dih8 0 al 8 alo9 5 aloo9 4 dih9 0 al 9 alal10 8 alalo10 5 dih10 0 o 10 oal11 9 oalal11 8 dih11 0 o 10 oal12 11 oalo12 9 dih12 0 o 12 oo13 10 ooal13 11 dih13 0 al 13 alo14 12 aloo14 10 dih14 0 o 8 oo15 9 ooal15 11 dih15 0 al 15 alo16 8 aloo16 9 dih16 0 o 16 oal17 15 oalo17 8 dih17 0 o 2 oo18 3 ooal18 5 dih18 0 o 15 oo19 16 ooal19 17 dih19 0 al 19 alo20 15 aloo20 16 dih20 0 o 20 oal21 19 oalo21 15 dih21 0 o 21 oo22 20 ooal22 19 dih22 0 o 21 oo23 20 ooal23 19 dih23 0 o 11 oo24 10 ooal24 12 dih24 0 o 24 oo25 11 ooo25 10 dih25 0 al 25 alo26 24 aloo26 11 dih26 0 pt 12 pto27 10 ptoal27 9 dih27 0 Variables: oo2 2.61496 alo3 1.85 aloo3 149.59 alal4 2.63872 alalo4 116.836 dih4 -165.854 oal5 1.95757 oalal5 47.716 dih5 -176.255 oal6 1.85434 oalo6 164.38 dih6 13.647 oo7 2.60976 ooal7 149.832 dih7 -176.781 oo8 2.71316 ooal8 169.388 dih8 27.255 alo9 1.85 aloo9 100.357 dih9 170.577 alal10 2.63385 alalo10 116.978 dih10 -4.915 oal11 1.94991 oalal11 47.862 dih11 -175.999 oal12 1.85448 oalo12 164.358 dih12 12.73 oo13 2.61358 ooal13 149.83 dih13 -176.347 alo14 1.85 aloo14 149.791 dih14 179.995 oo15 2.61522 ooal15 149.395 dih15 -176.685 alo16 1.855 aloo16 149.409 dih16 -179.998 oal17 1.96 oalo17 164.083 dih17 176.648 oo18 2.71633 ooal18 100.326 dih18 -14.892 oo19 2.71975 ooal19 100.34 dih19 15.64 alo20 1.96 aloo20 84.998 dih20 175.744 oal21 1.853 oalo21 164.133 dih21 164.907 oo22 2.61152 ooal22 149.658 dih22 176.496 oo23 2.7199 ooal23 100.283 dih23 15.285 oo24 2.72157 ooal24 85.222 dih24 -164.838 oo25 2.60976 ooo25 108.193 dih25 -5.908 alo26 1.85257 aloo26 149.78 dih26 20.127 pto27 2.1921 ptoal27 125.515 dih27 -71.288 Leave Link 101 at Fri Jul 31 18:47:06 2009, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 O 1 2.614955( 1) 3 3 Al 2 1.849999( 2) 1 149.590( 27) 4 4 Al 3 2.638725( 3) 2 116.836( 28) 1 -165.854( 52) 0 5 5 O 4 1.957571( 4) 3 47.716( 29) 2 -176.255( 53) 0 6 6 O 4 1.854341( 5) 5 164.380( 30) 3 13.647( 54) 0 7 7 O 6 2.609761( 6) 4 149.832( 31) 5 -176.781( 55) 0 8 8 O 5 2.713164( 7) 4 169.388( 32) 6 27.255( 56) 0 9 9 Al 8 1.850000( 8) 5 100.357( 33) 4 170.577( 57) 0 10 10 Al 9 2.633853( 9) 8 116.978( 34) 5 -4.915( 58) 0 11 11 O 10 1.949908( 10) 9 47.862( 35) 8 -175.999( 59) 0 12 12 O 10 1.854475( 11) 11 164.358( 36) 9 12.730( 60) 0 13 13 O 12 2.613579( 12) 10 149.830( 37) 11 -176.347( 61) 0 14 14 Al 13 1.850000( 13) 12 149.791( 38) 10 179.995( 62) 0 15 15 O 8 2.615217( 14) 9 149.395( 39) 11 -176.685( 63) 0 16 16 Al 15 1.854995( 15) 8 149.409( 40) 9 -179.998( 64) 0 17 17 O 16 1.960000( 16) 15 164.083( 41) 8 176.648( 65) 0 18 18 O 2 2.716329( 17) 3 100.326( 42) 5 -14.892( 66) 0 19 19 O 15 2.719752( 18) 16 100.340( 43) 17 15.640( 67) 0 20 20 Al 19 1.960000( 19) 15 84.998( 44) 16 175.744( 68) 0 21 21 O 20 1.853004( 20) 19 164.133( 45) 15 164.907( 69) 0 22 22 O 21 2.611523( 21) 20 149.658( 46) 19 176.496( 70) 0 23 23 O 21 2.719897( 22) 20 100.283( 47) 19 15.285( 71) 0 24 24 O 11 2.721574( 23) 10 85.222( 48) 12 -164.838( 72) 0 25 25 O 24 2.609761( 24) 11 108.193( 49) 10 -5.908( 73) 0 26 26 Al 25 1.852574( 25) 24 149.780( 50) 11 20.127( 74) 0 27 27 Pt 12 2.192097( 26) 10 125.515( 51) 9 -71.288( 75) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 2.614955 3 13 0 0.936440 0.000000 4.210441 4 13 0 -0.429621 -0.575435 6.393471 5 8 0 1.430599 -0.037051 6.107450 6 8 0 -2.175292 -1.158066 6.165976 7 8 0 -4.533362 -1.663411 7.163467 8 8 0 3.853797 0.830963 5.249591 9 13 0 4.791773 0.827978 6.844173 10 13 0 3.434735 0.254938 9.027577 11 8 0 5.286608 0.794556 8.742060 12 8 0 1.687863 -0.324057 8.798924 13 8 0 -0.672615 -0.834111 9.798314 14 13 0 -2.415072 -1.411819 9.568971 15 8 0 3.860178 0.832977 2.634382 16 13 0 2.920061 0.836002 1.035265 17 8 0 2.427451 0.869836 -0.861519 18 8 0 -2.427406 -0.863876 3.475107 19 8 0 6.290192 1.699758 1.773700 20 13 0 6.782811 1.665919 3.670482 21 8 0 7.720377 1.665862 5.268792 22 8 0 7.722833 1.663254 7.880312 23 8 0 10.149975 2.532686 4.406523 24 8 0 5.547625 0.504784 11.435546 25 8 0 3.189547 -0.000583 12.433005 26 13 0 1.445735 -0.582565 12.203990 27 78 0 0.005398 0.926488 8.158034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.614955 0.000000 3 Al 4.313321 1.849999 0.000000 4 Al 6.433675 3.846152 2.638725 0.000000 5 O 6.272872 3.774322 1.960665 1.957571 0.000000 6 O 6.640201 4.322356 3.853325 1.854341 3.776579 7 O 8.639072 6.633797 6.434752 4.314774 6.271287 8 O 6.565094 4.741683 3.206447 4.651246 2.713164 9 Al 8.395793 6.444604 4.741907 5.425464 3.548031 10 Al 9.662275 7.279020 5.432428 4.749872 3.553726 11 O 10.247105 8.131480 6.331734 6.329931 4.743580 12 O 8.965208 6.418362 4.660882 3.214519 2.718932 13 O 9.856729 7.262837 5.874447 3.423290 4.322186 14 Al 9.969504 7.495608 6.476088 3.837363 5.353625 15 O 4.747083 3.949076 3.424333 5.875096 4.326893 16 Al 3.208961 3.423605 3.836064 6.474789 5.357964 17 O 2.718704 4.328396 5.357659 7.930105 7.098076 18 O 4.326078 2.716329 3.549995 3.548407 4.743108 19 O 6.752904 6.569886 6.122870 8.466090 6.738956 20 Al 7.890136 7.063706 6.103023 8.028543 6.122506 21 O 9.494182 8.331996 7.065196 8.527062 6.569975 22 O 11.158310 9.493816 7.892369 8.583992 6.754723 23 O 11.351385 10.613492 9.557310 11.204296 9.247931 24 O 12.720168 10.432343 8.586034 7.894103 6.755154 25 O 12.835608 10.323145 8.525670 7.064333 6.565659 26 Al 12.303125 9.714891 8.030914 6.105664 6.120916 27 Pt 8.210477 5.619977 4.160374 2.357689 2.676658 6 7 8 9 10 6 O 0.000000 7 O 2.609761 0.000000 8 O 6.414508 8.957078 0.000000 9 Al 7.276285 9.657489 1.850000 0.000000 10 Al 6.454281 8.405090 3.844555 2.633853 0.000000 11 O 8.131968 10.245260 3.775131 1.961620 1.949908 12 O 4.748890 6.570558 4.315449 3.844800 1.854475 13 O 3.944219 4.747159 6.629612 6.430321 4.318610 14 Al 3.420856 3.215105 7.936361 8.023704 6.106671 15 O 7.270716 9.858807 2.615217 4.311639 6.433356 16 Al 7.500875 9.967719 4.316530 6.103014 8.029918 17 O 8.641952 10.921111 6.275479 8.060364 9.959265 18 O 2.718619 4.321841 6.743500 8.144294 8.151465 19 O 9.956087 12.550291 4.332741 5.358634 7.928422 20 Al 9.718538 12.302078 3.430722 3.839100 6.472939 21 O 10.329752 12.838534 3.955738 3.429373 5.872470 22 O 10.434159 12.719861 4.752141 3.219065 4.656968 23 O 12.985744 15.518001 6.576358 6.128499 8.463848 24 O 9.496151 11.161453 6.421954 4.664384 3.213260 25 O 8.330481 9.496122 7.261827 5.872707 3.423791 26 Al 7.064039 7.894599 7.494030 6.474043 3.840199 27 Pt 3.615117 5.319500 4.824763 4.964405 3.601032 11 12 13 14 15 11 O 0.000000 12 O 3.769017 0.000000 13 O 6.267421 2.613579 0.000000 14 Al 8.054051 4.313963 1.850000 0.000000 15 O 6.272153 6.637714 8.639867 9.618024 0.000000 16 Al 8.062069 7.945970 9.617048 10.312152 1.854995 17 O 10.020438 9.761994 11.231469 11.723954 3.778279 18 O 9.486686 6.750547 6.562250 6.118462 6.566570 19 O 7.098212 8.638925 10.922252 12.092550 2.719752 20 Al 5.358992 7.497960 9.969144 11.351902 3.210775 21 O 4.329665 7.267243 9.859450 11.432016 4.747099 22 O 2.726249 6.419821 8.966555 10.727756 6.567286 23 O 6.743168 9.952964 12.551302 14.145331 6.752114 24 O 2.721574 4.747264 6.569974 8.400120 8.967479 25 O 4.318910 3.945407 4.748964 6.450274 9.856854 26 Al 5.351049 3.423438 3.215270 4.747296 9.970490 27 Pt 5.315041 2.192097 2.499985 3.649260 6.736379 16 17 18 19 20 16 Al 0.000000 17 O 1.960000 0.000000 18 O 6.118645 6.736596 0.000000 19 O 3.556564 4.749097 9.244648 0.000000 20 Al 4.749102 6.335767 9.553331 1.960000 0.000000 21 O 6.454026 8.138147 10.611050 3.776538 1.853004 22 O 8.402716 10.251351 11.349871 6.272520 4.313504 23 O 8.155721 9.494984 13.061190 4.745888 3.553989 24 O 10.732178 12.691988 11.350901 9.763741 7.947964 25 O 11.431578 13.344767 10.608458 11.230580 9.616162 26 Al 11.354575 13.182593 9.553730 11.724704 10.313137 27 Pt 7.696576 9.339266 5.572589 8.992013 8.161997 21 22 23 24 25 21 O 0.000000 22 O 2.611523 0.000000 23 O 2.719897 4.325985 0.000000 24 O 6.640618 4.325883 8.642984 0.000000 25 O 8.638947 6.636719 10.921970 2.609761 0.000000 26 Al 9.618915 7.946058 12.094175 4.312579 1.852574 27 Pt 8.271353 7.757496 10.934631 6.452611 5.410512 26 27 26 Al 0.000000 27 Pt 4.552095 0.000000 Interatomic angles: O1-O2-Al3=149.59 O2-Al3-Al4=116.836 Al3-Al4-O5= 47.716 Al3-Al4-O6=117.0251 O5-Al4-O6=164.38 Al4-O6-O7=149.832 Al4-O5-O8=169.388 O5-O8-Al9=100.357 O8-Al9-Al10=116.978 Al9-Al10-O11= 47.862 Al9-Al10-O12=116.8111 O11-Al10-O12=164.358 Al10-O12-O13=149.83 O12-O13-Al14=149.791 O5-O8-O15=108.5788 Al9-O8-O15=149.395 O8-O15-Al16=149.409 O15-Al16-O17=164.083 O1-O2-O18=108.461 Al3-O2-O18=100.326 O8-O15-O19=108.5952 Al16-O15-O19=100.34 O15-O19-Al20= 84.998 O19-Al20-O21=164.133 Al20-O21-O22=149.658 Al20-O21-O23=100.283 O22-O21-O23=108.4514 Al10-O11-O24= 85.222 O11-O24-O25=108.193 O24-O25-Al26=149.78 Al10-O12-Pt27=125.515 O13-O12-Pt27= 61.9618 Stoichiometry Al8O18Pt Framework group C1[X(Al8O18Pt)] Deg. of freedom 75 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 8 0 3.074356 6.145577 -0.273622 2 8 0 1.288939 4.238116 -0.164698 3 13 0 0.861301 2.443363 -0.300657 4 13 0 -1.701389 1.839352 -0.475760 5 8 0 -0.091618 0.731036 -0.364596 6 8 0 -2.887820 3.250299 -0.676236 7 8 0 -5.329020 4.171166 -0.617921 8 8 0 2.367629 -0.378416 -0.077400 9 13 0 1.941139 -2.173191 -0.216641 10 13 0 -0.614985 -2.783838 -0.391343 11 8 0 0.988772 -3.887044 -0.277150 12 8 0 -1.800798 -1.371667 -0.588060 13 8 0 -4.245872 -0.450005 -0.533739 14 13 0 -5.427855 0.959542 -0.730184 15 8 0 4.158102 1.524693 -0.185750 16 13 0 4.586182 3.324215 -0.046196 17 8 0 5.539446 5.035715 0.014280 18 8 0 -1.174078 5.348241 -0.446852 19 8 0 6.623864 0.412854 0.098653 20 13 0 5.670608 -1.298649 0.038170 21 8 0 5.241827 -3.096213 -0.097971 22 8 0 3.460006 -5.002516 0.007735 23 8 0 7.708387 -4.206620 0.186497 24 8 0 -0.719644 -5.993415 -0.504039 25 8 0 -3.160832 -5.072516 -0.445745 26 13 0 -4.344791 -3.661790 -0.646054 27 78 0 -2.319819 0.081650 0.968789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0852040 0.0580884 0.0358164 Isotopes: O-16,O-16,Al-27,Al-27,O-16,O-16,O-16,O-16,Al-27,Al-27,O-16,O-16,O-16,A l-27,O-16,Al-27,O-16,O-16,O-16,Al-27,O-16,O-16,O-16,O-16,O-16,Al-27,Pt-195 Leave Link 202 at Fri Jul 31 18:47:06 2009, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/g98/l301.exe) General basis read from cards: (6D, 10F) Centers: 27 lanl2dz **** Centers: 3 4 9 10 14 16 20 26 1 2 5 6 7 8 11 12 13 15 17 18 Centers: 19 21 22 23 24 25 6-31g **** Basis set in the form of general basis input: 1 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 2 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 3 0 S 6 1.00 0.1398310000D+05 0.1942670000D-02 0.2098750000D+04 0.1485990000D-01 0.4777050000D+03 0.7284940000D-01 0.1343600000D+03 0.2468300000D+00 0.4287090000D+02 0.4872580000D+00 0.1451890000D+02 0.3234960000D+00 SP 6 1.00 0.2396680000D+03 -0.2926190000D-02 0.4602850000D-02 0.5744190000D+02 -0.3740830000D-01 0.3319900000D-01 0.1828590000D+02 -0.1144870000D+00 0.1362820000D+00 0.6599140000D+01 0.1156350000D+00 0.3304760000D+00 0.2490490000D+01 0.6125950000D+00 0.4491460000D+00 0.9445450000D+00 0.3937990000D+00 0.2657040000D+00 SP 3 1.00 0.1277900000D+01 -0.2276060000D+00 -0.1751260000D-01 0.3975900000D+00 0.1445830000D-02 0.2445330000D+00 0.1600950000D+00 0.1092790000D+01 0.8049340000D+00 SP 1 1.00 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 **** 4 0 S 6 1.00 0.1398310000D+05 0.1942670000D-02 0.2098750000D+04 0.1485990000D-01 0.4777050000D+03 0.7284940000D-01 0.1343600000D+03 0.2468300000D+00 0.4287090000D+02 0.4872580000D+00 0.1451890000D+02 0.3234960000D+00 SP 6 1.00 0.2396680000D+03 -0.2926190000D-02 0.4602850000D-02 0.5744190000D+02 -0.3740830000D-01 0.3319900000D-01 0.1828590000D+02 -0.1144870000D+00 0.1362820000D+00 0.6599140000D+01 0.1156350000D+00 0.3304760000D+00 0.2490490000D+01 0.6125950000D+00 0.4491460000D+00 0.9445450000D+00 0.3937990000D+00 0.2657040000D+00 SP 3 1.00 0.1277900000D+01 -0.2276060000D+00 -0.1751260000D-01 0.3975900000D+00 0.1445830000D-02 0.2445330000D+00 0.1600950000D+00 0.1092790000D+01 0.8049340000D+00 SP 1 1.00 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 **** 5 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 6 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 7 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 8 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 9 0 S 6 1.00 0.1398310000D+05 0.1942670000D-02 0.2098750000D+04 0.1485990000D-01 0.4777050000D+03 0.7284940000D-01 0.1343600000D+03 0.2468300000D+00 0.4287090000D+02 0.4872580000D+00 0.1451890000D+02 0.3234960000D+00 SP 6 1.00 0.2396680000D+03 -0.2926190000D-02 0.4602850000D-02 0.5744190000D+02 -0.3740830000D-01 0.3319900000D-01 0.1828590000D+02 -0.1144870000D+00 0.1362820000D+00 0.6599140000D+01 0.1156350000D+00 0.3304760000D+00 0.2490490000D+01 0.6125950000D+00 0.4491460000D+00 0.9445450000D+00 0.3937990000D+00 0.2657040000D+00 SP 3 1.00 0.1277900000D+01 -0.2276060000D+00 -0.1751260000D-01 0.3975900000D+00 0.1445830000D-02 0.2445330000D+00 0.1600950000D+00 0.1092790000D+01 0.8049340000D+00 SP 1 1.00 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 **** 10 0 S 6 1.00 0.1398310000D+05 0.1942670000D-02 0.2098750000D+04 0.1485990000D-01 0.4777050000D+03 0.7284940000D-01 0.1343600000D+03 0.2468300000D+00 0.4287090000D+02 0.4872580000D+00 0.1451890000D+02 0.3234960000D+00 SP 6 1.00 0.2396680000D+03 -0.2926190000D-02 0.4602850000D-02 0.5744190000D+02 -0.3740830000D-01 0.3319900000D-01 0.1828590000D+02 -0.1144870000D+00 0.1362820000D+00 0.6599140000D+01 0.1156350000D+00 0.3304760000D+00 0.2490490000D+01 0.6125950000D+00 0.4491460000D+00 0.9445450000D+00 0.3937990000D+00 0.2657040000D+00 SP 3 1.00 0.1277900000D+01 -0.2276060000D+00 -0.1751260000D-01 0.3975900000D+00 0.1445830000D-02 0.2445330000D+00 0.1600950000D+00 0.1092790000D+01 0.8049340000D+00 SP 1 1.00 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 **** 11 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 12 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 13 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 14 0 S 6 1.00 0.1398310000D+05 0.1942670000D-02 0.2098750000D+04 0.1485990000D-01 0.4777050000D+03 0.7284940000D-01 0.1343600000D+03 0.2468300000D+00 0.4287090000D+02 0.4872580000D+00 0.1451890000D+02 0.3234960000D+00 SP 6 1.00 0.2396680000D+03 -0.2926190000D-02 0.4602850000D-02 0.5744190000D+02 -0.3740830000D-01 0.3319900000D-01 0.1828590000D+02 -0.1144870000D+00 0.1362820000D+00 0.6599140000D+01 0.1156350000D+00 0.3304760000D+00 0.2490490000D+01 0.6125950000D+00 0.4491460000D+00 0.9445450000D+00 0.3937990000D+00 0.2657040000D+00 SP 3 1.00 0.1277900000D+01 -0.2276060000D+00 -0.1751260000D-01 0.3975900000D+00 0.1445830000D-02 0.2445330000D+00 0.1600950000D+00 0.1092790000D+01 0.8049340000D+00 SP 1 1.00 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 **** 15 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 16 0 S 6 1.00 0.1398310000D+05 0.1942670000D-02 0.2098750000D+04 0.1485990000D-01 0.4777050000D+03 0.7284940000D-01 0.1343600000D+03 0.2468300000D+00 0.4287090000D+02 0.4872580000D+00 0.1451890000D+02 0.3234960000D+00 SP 6 1.00 0.2396680000D+03 -0.2926190000D-02 0.4602850000D-02 0.5744190000D+02 -0.3740830000D-01 0.3319900000D-01 0.1828590000D+02 -0.1144870000D+00 0.1362820000D+00 0.6599140000D+01 0.1156350000D+00 0.3304760000D+00 0.2490490000D+01 0.6125950000D+00 0.4491460000D+00 0.9445450000D+00 0.3937990000D+00 0.2657040000D+00 SP 3 1.00 0.1277900000D+01 -0.2276060000D+00 -0.1751260000D-01 0.3975900000D+00 0.1445830000D-02 0.2445330000D+00 0.1600950000D+00 0.1092790000D+01 0.8049340000D+00 SP 1 1.00 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 **** 17 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 18 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 19 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 20 0 S 6 1.00 0.1398310000D+05 0.1942670000D-02 0.2098750000D+04 0.1485990000D-01 0.4777050000D+03 0.7284940000D-01 0.1343600000D+03 0.2468300000D+00 0.4287090000D+02 0.4872580000D+00 0.1451890000D+02 0.3234960000D+00 SP 6 1.00 0.2396680000D+03 -0.2926190000D-02 0.4602850000D-02 0.5744190000D+02 -0.3740830000D-01 0.3319900000D-01 0.1828590000D+02 -0.1144870000D+00 0.1362820000D+00 0.6599140000D+01 0.1156350000D+00 0.3304760000D+00 0.2490490000D+01 0.6125950000D+00 0.4491460000D+00 0.9445450000D+00 0.3937990000D+00 0.2657040000D+00 SP 3 1.00 0.1277900000D+01 -0.2276060000D+00 -0.1751260000D-01 0.3975900000D+00 0.1445830000D-02 0.2445330000D+00 0.1600950000D+00 0.1092790000D+01 0.8049340000D+00 SP 1 1.00 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 **** 21 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 22 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 23 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 24 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 25 0 S 6 1.00 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 SP 1 1.00 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 26 0 S 6 1.00 0.1398310000D+05 0.1942670000D-02 0.2098750000D+04 0.1485990000D-01 0.4777050000D+03 0.7284940000D-01 0.1343600000D+03 0.2468300000D+00 0.4287090000D+02 0.4872580000D+00 0.1451890000D+02 0.3234960000D+00 SP 6 1.00 0.2396680000D+03 -0.2926190000D-02 0.4602850000D-02 0.5744190000D+02 -0.3740830000D-01 0.3319900000D-01 0.1828590000D+02 -0.1144870000D+00 0.1362820000D+00 0.6599140000D+01 0.1156350000D+00 0.3304760000D+00 0.2490490000D+01 0.6125950000D+00 0.4491460000D+00 0.9445450000D+00 0.3937990000D+00 0.2657040000D+00 SP 3 1.00 0.1277900000D+01 -0.2276060000D+00 -0.1751260000D-01 0.3975900000D+00 0.1445830000D-02 0.2445330000D+00 0.1600950000D+00 0.1092790000D+01 0.8049340000D+00 SP 1 1.00 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 **** 27 0 S 3 1.00 0.2547000000D+01 -0.1473918000D+01 0.1614000000D+01 0.1911572000D+01 0.5167000000D+00 0.3922319000D+00 S 4 1.00 0.2547000000D+01 0.1438817000D+01 0.1614000000D+01 -0.2091182000D+01 0.5167000000D+00 -0.1092132000D+01 0.2651000000D+00 0.1342660000D+01 S 1 1.00 0.5800000000D-01 0.1000000000D+01 P 3 1.00 0.2911000000D+01 -0.5247438000D+00 0.1836000000D+01 0.9671884000D+00 0.5982000000D+00 0.5438632000D+00 P 2 1.00 0.6048000000D+00 -0.1061438000D+00 0.9960000000D-01 0.1038310000D+01 P 1 1.00 0.2900000000D-01 0.1000000000D+01 D 2 1.00 0.1243000000D+01 0.5598150000D+00 0.4271000000D+00 0.5511090000D+00 D 1 1.00 0.1370000000D+00 0.1000000000D+01 **** =================================================================================================================================== PSEUDOPOTENTIAL PARAMETERS =================================================================================================================================== CENTER ATOMIC VALENCE ANGULAR POWER COORDINATES NUMBER NUMBER ELECTRONS MOMENTUM OF R EXPONENT COEFFICIENT X Y Z =================================================================================================================================== EOF while reading ECP pointer card. Error termination via Lnk1e in /usr/local/g98/l301.exe. Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Entering Gaussian System, Link 0=g98 Input=6d.com Output=6d.log Initial command: /usr/local/g98/l1.exe /home/masiwan/PEKERTI/PTALUM6/Gau-8625.inp -scrdir=/home/masiwan/PEKERTI/PTALUM6/ Does anybody can explain to me how to fix this problem? PLEASE... From owner-chemistry@ccl.net Fri Jul 31 09:30:01 2009 From: "Close, David M. CLOSED]^[mail.etsu.edu" To: CCL Subject: CCL:G: difference between CI single and double excitations Message-Id: <-39892-090731092827-26683-zM6G3tHqQFwxLOSbGBwWmA[A]server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01CA11E2.B46D10BD" Date: Fri, 31 Jul 2009 09:27:45 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED^_^mail.etsu.edu] This is a multi-part message in MIME format. ------_=_NextPart_001_01CA11E2.B46D10BD Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Aditya: The idea is that the accuracy of some calculations can be improved by considering excited states. An example might be that a particular molecule has a slightly elongated bond. A HF calculation using the occupied orbitals might not be able to account for this. In the jargon it is said that a single determinant self-consistent field calculation will not provide a proper description of the system. So one has to add some excited states to the calculation. This is commonly done with MP2 theory, which adds double excitations. Double here just means two excited states. If this doesn't work, then one can try just single excitations. The keywords might be something like CIS (for a configuration involving only single excitations) CID (for a configuration involving only double excitations) of CISD (for a configuration involving both). One can continue with triple substitutions, but this is very time consuming. This can get complicated because just making these substitutions may or may not work. The hard part is evaluating the effect of making these substitutions. One attempt is with QCISD theory. Another attempt involves couple-cluster theory. You could find this is standard text books. Regards, Dave Close. =20 > From: owner-chemistry+closed=3D=3Detsu.edu(_)ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu(_)ccl.net] On Behalf Of = aditya khandavelli ksvaditya(_)gmail.com Sent: Thursday, July 30, 2009 8:05 PM To: Close, David M. Subject: CCL:G: difference between CI single and double excitations =20 Hello, I'm new to excited state calculations. I use Gaussian'03. In Configuration Interaction method for the calculation of excited states there are two options, one is single excitations and the other is double excitations. Can anyone help in explaining me the difference between Single excitations and double excitations and where in particular single and double excitations are used... I thank you in advance for your help. Regards, Aditya Khandavelli. ------_=_NextPart_001_01CA11E2.B46D10BD Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Aditya:

  The idea is that the accuracy of some calculations = can be improved by considering excited states.  An example might be that a particular molecule has a slightly elongated bond.  A HF = calculation using the occupied orbitals might not be able to account for this. In the = jargon it is said that a single determinant self-consistent field calculation will = not provide a proper description of the system.  So one has to add some excited = states to the calculation.  This is commonly done with MP2 theory, which = adds double excitations.  Double here just means two excited = states.  If this doesn’t work, then one can try just single excitations.  = The keywords might be something like CIS (for a configuration involving only = single excitations) CID (for a configuration involving only double excitations) = of CISD (for a configuration involving both).  One can continue with = triple substitutions, but this is very time consuming.

  This can get complicated because just making these substitutions may or may not work.  The hard part is evaluating the = effect of making these substitutions.  One attempt is with QCISD = theory.  Another attempt involves couple-cluster theory.  You could find = this is standard text books.

  Regards, Dave Close.

 

From:= owner-chemistry+closed=3D=3Detsu.edu(_)ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu(_)ccl.net] On Behalf Of = aditya khandavelli ksvaditya(_)gmail.com
Sent: Thursday, July 30, 2009 8:05 PM
To: Close, David M.
Subject: CCL:G: difference between CI single and double = excitations

 

Hello,

I'm new to excited state calculations. I use Gaussian'03. In = Configuration Interaction method for the calculation of excited states there are two = options, one is single excitations and the other is double excitations. Can = anyone help in explaining me the difference between Single excitations and double excitations and where in particular single and double excitations are = used...

I thank you in advance for your help.

Regards,
Aditya Khandavelli.

------_=_NextPart_001_01CA11E2.B46D10BD-- From owner-chemistry@ccl.net Fri Jul 31 11:17:01 2009 From: "Ol Ga eurisco1-*-pochta.ru" To: CCL Subject: CCL: EOF while reading ECP pointer card Message-Id: <-39893-090731105526-16538-oFUubBI8b8HYIDholY4Ciw-*-server.ccl.net> X-Original-From: "Ol Ga" Date: Fri, 31 Jul 2009 10:55:22 -0400 Sent to CCL by: "Ol Ga" [eurisco1++pochta.ru] Dear mas iwan, By me your input file was executed normally. I guess You should add 5 Spaces after ECP description section like al o 0 6-31g **** pt 0 lanl2dz {blank Line} {blank Line} {blank Line} {blank Line} {blank Line} Sincerely, Ol Ga > Sent to CCL by: "mas iwan" [yuhidmaster*yahoo.com] > I try to sigle point opt. Pt over alumina surface. My input file just like this > $ RunGauss > #P HF/gen pseudo=read scf=qc > # GFINPUT IOP(6/7=3) 6D 10F > > 6d > > 0 1 > o > o 1 oo2 > al 2 alo3 1 aloo3 > al 3 alal4 2 alalo4 1 dih4 > o 4 oal5 3 oalal5 2 dih5 > o 4 oal6 5 oalo6 3 dih6 > o 6 oo7 4 ooal7 5 dih7 > o 5 oo8 4 ooal8 6 dih8 > al 8 alo9 5 aloo9 4 dih9 > al 9 alal10 8 alalo10 5 dih10 > o 10 oal11 9 oalal11 8 dih11 > o 10 oal12 11 oalo12 9 dih12 > o 12 oo13 10 ooal13 11 dih13 > al 13 alo14 12 aloo14 10 dih14 > o 8 oo15 9 ooal15 11 dih15 > al 15 alo16 8 aloo16 9 dih16 > o 16 oal17 15 oalo17 8 dih17 > o 2 oo18 3 ooal18 5 dih18 > o 15 oo19 16 ooal19 17 dih19 > al 19 alo20 15 aloo20 16 dih20 > o 20 oal21 19 oalo21 15 dih21 > o 21 oo22 20 ooal22 19 dih22 > o 21 oo23 20 ooal23 19 dih23 > o 11 oo24 10 ooal24 12 dih24 > o 24 oo25 11 ooo25 10 dih25 > al 25 alo26 24 aloo26 11 dih26 > pt 12 pto27 10 ptoal27 9 dih27 > > oo2 2.614955 > alo3 1.849999 > aloo3 149.590 > alal4 2.638725 > alalo4 116.836 > dih4 -165.854 > oal5 1.957571 > oalal5 47.716 > dih5 -176.255 > oal6 1.854341 > oalo6 164.380 > dih6 13.647 > oo7 2.609761 > ooal7 149.832 > dih7 -176.781 > oo8 2.713164 > ooal8 169.388 > dih8 27.255 > alo9 1.850000 > aloo9 100.357 > dih9 170.577 > alal10 2.633853 > alalo10 116.978 > dih10 -4.915 > oal11 1.949908 > oalal11 47.862 > dih11 -175.999 > oal12 1.854475 > oalo12 164.358 > dih12 12.730 > oo13 2.613579 > ooal13 149.830 > dih13 -176.347 > alo14 1.850000 > aloo14 149.791 > dih14 179.995 > oo15 2.615217 > ooal15 149.395 > dih15 -176.685 > alo16 1.854995 > aloo16 149.409 > dih16 -179.998 > oal17 1.960000 > oalo17 164.083 > dih17 176.648 > oo18 2.716329 > ooal18 100.326 > dih18 -14.892 > oo19 2.719752 > ooal19 100.340 > dih19 15.640 > alo20 1.960000 > aloo20 84.998 > dih20 175.744 > oal21 1.853004 > oalo21 164.133 > dih21 164.907 > oo22 2.611523 > ooal22 149.658 > dih22 176.496 > oo23 2.719897 > ooal23 100.283 > dih23 15.285 > oo24 2.721574 > ooal24 85.222 > dih24 -164.838 > oo25 2.609761 > ooo25 108.193 > dih25 -5.908 > alo26 1.852574 > aloo26 149.780 > dih26 20.127 > pto27 2.192097 > ptoal27 125.515 > dih27 -71.288 > > pt 0 > lanl2dz > **** > al o 0 > 6-31g > **** > pt 0 > lanl2dz From owner-chemistry@ccl.net Fri Jul 31 13:07:01 2009 From: "Sarah MOHAMED mohamedsarah78]_[yahoo.fr" To: CCL Subject: CCL: G03 job stopped without error Message-Id: <-39894-090731124423-18708-Yc+P+/ReSp2XbJxlojiQ3w##server.ccl.net> X-Original-From: "Sarah MOHAMED" Date: Fri, 31 Jul 2009 12:44:19 -0400 Sent to CCL by: "Sarah MOHAMED" [mohamedsarah78() yahoo.fr] Dear subscribers, I am trying to calculate the energy of a dimer in water with "dipole" keyword, but the calculations run during 1h30min, give result (one value of energy)and stopped without any error. Here is the route section of the input file: ____________________________________________________________________________ %chk=dim.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ---------------------------------------------------------------------- # b3lyp/6-31g* opt=(z-matrix,maxcycle=200) scf=tight Nosymm scrf=(solv ent=water,dipole) geom=connectivity ____________________________________________________________________________ a and 78.39 (dielectric constant of water) are also introduced in the end of the input file. And the end of the output file is given below: ____________________________________________________________________________ Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2162.9917 YYYY=-19582.0964 ZZZZ= -3281.9553 XXXY= -1715.6801 XXXZ= 118.3461 YYYX= -2447.0361 YYYZ= 506.5864 ZZZX= 57.1458 ZZZY= 430.5029 XXYY= -2844.3671 XXZZ= -975.4871 YYZZ= -2746.7056 XXYZ= 476.5247 YYXZ= 563.6553 ZZXY= -566.3473 N-N= 2.157867004169D+03 E-N=-7.176890752281D+03 KE= 1.211076238965D+03 ____________________________________________________________________________ Could you kindly help me to find the error and resolve the problem. Thank you very much for all your help and for any input file. With best considerations. From owner-chemistry@ccl.net Fri Jul 31 13:41:00 2009 From: "Shahar Keinan skeinan^gmail.com" To: CCL Subject: CCL: A code to evaluate the quality of molecular structure Message-Id: <-39895-090731131042-21853-A8EkbBD9/gMINN3xCPEd1g-#-server.ccl.net> X-Original-From: "Shahar Keinan" Date: Fri, 31 Jul 2009 13:10:39 -0400 Sent to CCL by: "Shahar Keinan" [skeinan _ gmail.com] Hi CCLers, I am looking for a code that will be able to evaluate whether or not the geometry I got from a calculation is a reasonable one. For example, if the carbon-carbon bond is longer then 3.0A, probably the molecule broke down. I am optimizing the geometry a large number of molecules, with several rotamers per molecule. Some of the rotamers have a considerable amount of strain, and thus fall apart. I have too many molecules to be able to look at each structure. Any help is greatly appreciated, Shahar Keinan From owner-chemistry@ccl.net Fri Jul 31 14:30:01 2009 From: "clara song clarasong83++gmail.com" To: CCL Subject: CCL:G: Gaussian03 TDDFT calculation for excited states Message-Id: <-39896-090731125142-19248-BZ2PDxfzDubKuc1+M4m0qQ.@.server.ccl.net> X-Original-From: "clara song" Date: Fri, 31 Jul 2009 12:51:38 -0400 Sent to CCL by: "clara song" [clarasong83]![gmail.com] Hi, I am using the TD keyword in G03 to calculation the excited states for gold clusters. And I experienced two problems with the following: #p TD(50-50,Nstates=10) b3lyp/gen pseudo=read pop=full gfinput, And in the output file I got, there are following excited states: Excitation energies and oscillator strengths: Excited State 1: Triplet-B2 1.4373 eV 862.60 nm f=0.0000 44 -> 45 0.75598 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -276.707873393 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Triplet-B2 2.0939 eV 592.12 nm f=0.0000 44 -> 46 0.72285 Excited State 3: Singlet-B2 2.1324 eV 581.44 nm f=0.0000 44 -> 45 0.61976 Excited State 4: Singlet-B2 2.3489 eV 527.83 nm f=0.0000 44 -> 46 0.68672 ..... So (1) As you can see the first several states have f=0.0, should I still treat the one with lowest excitation energy as the first excited state, or I need to find the one with a non zero f value? (2) there is another structure having no sysmmetry as in the output: 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) 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).... So in this case, what should we do in order to get other electronic state(for example, from ground state 1A1-->1B2) for further calculation? Thanks a lot for your help. From owner-chemistry@ccl.net Fri Jul 31 15:05:00 2009 From: "Babak Khalili khalili.babak^-^gmail.com" To: CCL Subject: CCL: G03 job stopped without error Message-Id: <-39897-090731143835-14080-uQQQypgINDId3jiHpJLVUw * server.ccl.net> X-Original-From: Babak Khalili Content-Type: multipart/alternative; boundary=0016e6d32a1b03876f047004b8a5 Date: Fri, 31 Jul 2009 23:07:56 +0430 MIME-Version: 1.0 Sent to CCL by: Babak Khalili [khalili.babak^-^gmail.com] --0016e6d32a1b03876f047004b8a5 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 7bit Hi Sara Increase your memory by replacing 6 with X. Good luck, Babak On Fri, Jul 31, 2009 at 21:14, Sarah MOHAMED mohamedsarah78]_[yahoo.fr < owner-chemistry,,ccl.net> wrote: > > Sent to CCL by: "Sarah MOHAMED" [mohamedsarah78() yahoo.fr] > Dear subscribers, > > I am trying to calculate the energy of a dimer in water with "dipole" > keyword, but the calculations run during 1h30min, give result (one value of > energy)and stopped without any error. Here is the route section of the input > file: > > ____________________________________________________________________________ > %chk=dim.chk > > %mem=6MW > > %nproc=1 > > Will use up to 1 processors via shared memory. > > Default route: MaxDisk=2000MB > > ---------------------------------------------------------------------- > > # b3lyp/6-31g* opt=(z-matrix,maxcycle=200) scf=tight Nosymm scrf=(solv > > ent=water,dipole) geom=connectivity > > ____________________________________________________________________________ > a and 78.39 (dielectric constant of water) are also introduced in the end > of the input file. > > And the end of the output file is given below: > > > ____________________________________________________________________________ > Hexadecapole moment (field-independent basis, Debye-Ang**3): > > XXXX= -2162.9917 YYYY=-19582.0964 ZZZZ= -3281.9553 XXXY= -1715.6801 > > XXXZ= 118.3461 YYYX= -2447.0361 YYYZ= 506.5864 ZZZX= 57.1458 > > ZZZY= 430.5029 XXYY= -2844.3671 XXZZ= -975.4871 YYZZ= -2746.7056 > > XXYZ= 476.5247 YYXZ= 563.6553 ZZXY= -566.3473 > > N-N= 2.157867004169D+03 E-N=-7.176890752281D+03 KE= 1.211076238965D+03 > > ____________________________________________________________________________ > > Could you kindly help me to find the error and resolve the problem. > > Thank you very much for all your help and for any input file. > With best considerations.> > > --0016e6d32a1b03876f047004b8a5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Sara

Increase your memory by replacing 6 with X.

Good luck= ,
Babak

On Fri, Jul 31, 2009 at 21:14,= Sarah MOHAMED mohamedsarah78]_[yahoo.fr <owner-chemis= try,,ccl.net> wrote:

Sent to CCL by: "Sarah =C2=A0MOHAMED" [mohamedsarah78() yahoo.fr]
Dear subscribers,

I am trying to calculate the energy of a dimer in water with "dipole&q= uot; keyword, but the calculations run during 1h30min, give result (one val= ue of energy)and stopped without any error. Here is the route section of th= e input file:
___________________________________________________________________________= _
%chk=3Ddim.chk

%mem=3D6MW

%nproc=3D1

Will use up to 1 processors via shared memory.

Default route: MaxDisk=3D2000MB

----------------------------------------------------------------------

# b3lyp/6-31g* opt=3D(z-matrix,maxcycle=3D200) scf=3Dtight Nosymm scrf=3D(s= olv

ent=3Dwater,dipole) geom=3Dconnectivity
___________________________________________________________________________= _
a and 78.39 (dielectric constant of water) are also introduced in the end o= f the input file.

And the end of the output file is given below:

___________________________________________________________________________= _
Hexadecapole moment (field-independent basis, Debye-Ang**3):

XXXX=3D -2162.9917 YYYY=3D-19582.0964 ZZZZ=3D -3281.9553 XXXY=3D -1715.6801=

XXXZ=3D 118.3461 YYYX=3D -2447.0361 YYYZ=3D 506.5864 ZZZX=3D 57.1458

ZZZY=3D 430.5029 XXYY=3D -2844.3671 XXZZ=3D -975.4871 YYZZ=3D -2746.7056
XXYZ=3D 476.5247 YYXZ=3D 563.6553 ZZXY=3D -566.3473

N-N=3D 2.157867004169D+03 E-N=3D-7.176890752281D+03 KE=3D 1.211076238965D+0= 3
___________________________________________________________________________= _

Could you kindly help me to find the error and resolve the problem.

Thank you very much for all your help and for any input file.
With best considerations.



-=3D This is automatically added to each message by the mailing script =3D-=
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--0016e6d32a1b03876f047004b8a5-- From owner-chemistry@ccl.net Fri Jul 31 15:40:01 2009 From: "Kelly smilin_iis-x-yahoo.com" To: CCL Subject: CCL: Energy surface scan for VWD Message-Id: <-39898-090731133434-1054-K2hoe7hUw2ThGQPTJjYQKg(0)server.ccl.net> X-Original-From: Kelly Content-Type: multipart/alternative; boundary="0-2017251176-1249058060=:92315" Date: Fri, 31 Jul 2009 09:34:20 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Kelly [smilin_iis,yahoo.com] --0-2017251176-1249058060=:92315 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi=A0Saurabh!=0A=0AYou might try calculating the energy curve at a higher l= evel of theory.=A0 This system is small enough that the time difference bet= ween HF and say DFT or RIMP2 shouldn't even be noticable.=0A=0AAlso, it loo= ks like your 1.2 value is considerably higher than your 1.4 value, so you m= ight want to include smaller distances between the atoms and see=A0what hap= pens.=A0 It could be the back wall of the curve starts there.=0A=0AI'm doin= g something similar for the first time, so if you'd like to discuss it furt= her, feel free to e-mail me at kelly.theel%email.ucr.edu =0A=0AA very helpf= ul (although expensive) book has been The Theory of Intermolecular Forces, = by A.J. Stone.=0A=0AAlso, maybe some more experienced CCLers have=A0additio= nal input!=A0=0A=0A=A0=0A=0A=0A-Kelly=0A=A0=0A"Most folks are about as happ= y as they make up their minds to be."=A0 - Abraham Lincoln=0A=0A=0A=0A=0A= =0A________________________________=0AFrom: Saurabh Agrawal Saurabh.Agrawal= ^^ucdconnect.ie =0ATo: "Theel, Kelly " =0ASent: Friday, July 31, 2009 1:46:11 AM=0ASubject: CCL= : Energy surface scan for VWD=0A=0ADear CCL=A0Users,=0A=0AI am trying to ca= lculate Van der=A0Waals parameters for Titanium-Sulfur. So I scanned the en= ergy surface using " HF/6-311g**(2d,2p) " basis set and got the following r= esults:=0A=0ADistance=A0=A0=A0=A0=A0=A0=A0 Energy=0A1.2=A0=A0=A0 -1244.4784= 5138=0A1.4 =A0=A0 -1245.34099870=0A1.6=A0=A0=A0 -1245.67662395=0A1.8=A0=A0= =A0 -1245.81214443=0A2=A0=A0=A0=A0=A0=A0 -1245.84911809=0A2.2=A0=A0 -1245.8= 4292383=0A2.4=A0=A0 -1245.82137780=0A2.6=A0=A0 -1245.79690074=0A2.8=A0=A0 -= 1245.77487212=0A3=A0=A0=A0=A0=A0 -1245.75668972=0A3.2=A0 -1245.74221732=0A3= .4=A0 -1245.73077221=0A3.6=A0 -1245.72177183=0A3.8=A0 -1245.69224055=0A4=A0= =A0=A0=A0 -1245.69321198=0A4.2=A0 -1245.69394360=0A4.4=A0 -1245.69448838=0A= =0A=A0 =0AIt shows sigma around 2 angs=A0(which seems to be less) for Ti-S.= But energy never=A0 goes to positive even for every small distances. So ho= w do I calculate epsilon here? I am first time doing this kind of calculati= ons, so could have done some thing wrong. =0A=0AAny suggestion will be of g= reat help for me.=0A=0ASincere regards,=0A=0ASaurabh --0-2017251176-1249058060=:92315 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A
Hi Saurabh!
=0A
 
=0AYou might try calculating the energy curve at a higher level of theory.&= nbsp; This system is small enough that the time difference between HF and s= ay DFT or RIMP2 shouldn't even be noticable.
=0A
 
=0AAlso, it looks like your 1.2 value is considerably higher than your 1.4 = value, so you might want to include smaller distances between the atoms and= see what happens.  It could be the back wall of the curve starts= there.=0A
 
=0A
I'm doing something similar for th= e first time, so if you'd like to discuss it further, feel free to e-mail m= e at kelly.theel%email.ucr.edu=
=0A
 
=0A
A very helpful (although expensive) = book has been The Theory of Intermolecular Forces, by A.J. Stone.
=0A<= DIV> =0A
Also, maybe some more experienced CCLers have = additional input! 
=0A

 
=0A
=0A
=0A
 
=0A
-Kelly
=0A
 
=0A
"Most folks are about as = happy as they make up their minds to be."  - Abraham Lincoln<= /FONT>
=0A
 
=0A

=0A

=0A
=0A
=0AFrom: Saurabh Agrawal Saurabh.Agrawal^^ucdconnect.= ie <owner-chemistry%ccl.net>
= To: "Theel, Kelly " <smilin_iis%yahoo.com>
<= SPAN style=3D"FONT-WEIGHT: bold">Sent: Friday, July 31, 2009 1:4= 6:11 AM
Subject: CCL: En= ergy surface scan for VWD

Dear CCL Users,

I am trying to calculate Van der&= nbsp;Waals parameters for Titanium-Sulfur. So I scanned the energy surface = using " HF/6-311g**(2d,2p) " basis set and got the following results:
Distance        Energy
1.2 &nb= sp;  -1244.47845138
1.4    -1245.34099870
1.6 &nb= sp;  -1245.67662395
1.8    -1245.81214443
2 =       -1245.84911809
2.2   -1245.84292383
2.4   -1245.= 82137780
2.6   -1245.79690074
2.8   -1245.7748721= 2
3      -1245.75668972
3.2  -1245.7422= 1732
3.4  -1245.73077221
3.6  -1245.72177183
3.8  -= 1245.69224055
4     -1245.69321198
4.2  -124= 5.69394360
4.4  -1245.69448838

 
It shows sigma aro= und 2 angs (which seems to be less) for Ti-S. But energy never  g= oes to positive even for every small distances. So how do I calculate epsil= on here? I am first time doing this kind of calculations, so could have don= e some thing wrong.

Any suggestion will be of great help for me.
Sincere regards,

Saurabh


--0-2017251176-1249058060=:92315-- From owner-chemistry@ccl.net Fri Jul 31 16:14:00 2009 From: "Yang, Zheng yang.zheng79[]gmail.com" To: CCL Subject: CCL: G03 job stopped without error Message-Id: <-39899-090731152213-12446-3Bnb3hT/gN+1MDQz5EXzkg(-)server.ccl.net> X-Original-From: "Yang, Zheng" Content-Type: multipart/alternative; boundary=00032557a12e44f3d6047004b022 Date: Fri, 31 Jul 2009 13:35:46 -0500 MIME-Version: 1.0 Sent to CCL by: "Yang, Zheng" [yang.zheng79{:}gmail.com] --00032557a12e44f3d6047004b022 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit It looks like the system cut off your job at 1h30min. There are probably two reasons: 1. The query system set the default job time to 90min, you should set the job time to a longer time, 12h for example; 2. The allocated memory might be used up, try to set a large mem, 1GB for example. 2009/7/31 Sarah MOHAMED mohamedsarah78]_[yahoo.fr > > Sent to CCL by: "Sarah MOHAMED" [mohamedsarah78() yahoo.fr] > Dear subscribers, > > I am trying to calculate the energy of a dimer in water with "dipole" > keyword, but the calculations run during 1h30min, give result (one value of > energy)and stopped without any error. Here is the route section of the input > file: > > ____________________________________________________________________________ > %chk=dim.chk > > %mem=6MW > > %nproc=1 > > Will use up to 1 processors via shared memory. > > Default route: MaxDisk=2000MB > > ---------------------------------------------------------------------- > > # b3lyp/6-31g* opt=(z-matrix,maxcycle=200) scf=tight Nosymm scrf=(solv > > ent=water,dipole) geom=connectivity > > ____________________________________________________________________________ > a and 78.39 (dielectric constant of water) are also introduced in the end > of the input file. > > And the end of the output file is given below: > > > ____________________________________________________________________________ > Hexadecapole moment (field-independent basis, Debye-Ang**3): > > XXXX= -2162.9917 YYYY=-19582.0964 ZZZZ= -3281.9553 XXXY= -1715.6801 > > XXXZ= 118.3461 YYYX= -2447.0361 YYYZ= 506.5864 ZZZX= 57.1458 > > ZZZY= 430.5029 XXYY= -2844.3671 XXZZ= -975.4871 YYZZ= -2746.7056 > > XXYZ= 476.5247 YYXZ= 563.6553 ZZXY= -566.3473 > > N-N= 2.157867004169D+03 E-N=-7.176890752281D+03 KE= 1.211076238965D+03 > > ____________________________________________________________________________ > > Could you kindly help me to find the error and resolve the problem. > > Thank you very much for all your help and for any input file. > With best considerations.> > > --00032557a12e44f3d6047004b022 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable It looks like the system cut off your job at 1h30min. There are probably tw= o reasons: 1. The query system set the default job time to 90min, you shoul= d set the job time to a longer time, 12h for example; 2. The allocated memo= ry might be used up, =A0 try to set a large mem, 1GB for example.

2009/7/31 Sarah MOHAMED mohamedsarah78]_[yahoo.fr <owner-chemistry=-=ccl.net>

Sent to CCL by: "Sarah =A0MOHAMED" [mohamedsarah78() yahoo.fr]
Dear subscribers,

I am trying to calculate the energy of a dimer in water with "dipole&q= uot; keyword, but the calculations run during 1h30min, give result (one val= ue of energy)and stopped without any error. Here is the route section of th= e input file:
___________________________________________________________________________= _
%chk=3Ddim.chk

%mem=3D6MW

%nproc=3D1

Will use up to 1 processors via shared memory.

Default route: MaxDisk=3D2000MB

----------------------------------------------------------------------

# b3lyp/6-31g* opt=3D(z-matrix,maxcycle=3D200) scf=3Dtight Nosymm scrf=3D(s= olv

ent=3Dwater,dipole) geom=3Dconnectivity
___________________________________________________________________________= _
a and 78.39 (dielectric constant of water) are also introduced in the end o= f the input file.

And the end of the output file is given below:

___________________________________________________________________________= _
Hexadecapole moment (field-independent basis, Debye-Ang**3):

XXXX=3D -2162.9917 YYYY=3D-19582.0964 ZZZZ=3D -3281.9553 XXXY=3D -1715.6801=

XXXZ=3D 118.3461 YYYX=3D -2447.0361 YYYZ=3D 506.5864 ZZZX=3D 57.1458

ZZZY=3D 430.5029 XXYY=3D -2844.3671 XXZZ=3D -975.4871 YYZZ=3D -2746.7056
XXYZ=3D 476.5247 YYXZ=3D 563.6553 ZZXY=3D -566.3473

N-N=3D 2.157867004169D+03 E-N=3D-7.176890752281D+03 KE=3D 1.211076238965D+0= 3
___________________________________________________________________________= _

Could you kindly help me to find the error and resolve the problem.

Thank you very much for all your help and for any input file.
With best considerations.



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY=-=ccl.n= et or use:
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--00032557a12e44f3d6047004b022-- From owner-chemistry@ccl.net Fri Jul 31 17:00:00 2009 From: "N. Sukumar nagams!^!rpi.edu" To: CCL Subject: CCL:G: difference between CI single and double excitations Message-Id: <-39900-090731164728-14896-NZ4N15fAzz7dxx17EBNK2Q[a]server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Fri, 31 Jul 2009 15:35:15 -0400 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams]_[rpi.edu] If one is interested in the ground state, CIS - involving only single excitations from the ground state - would be pointless, as these configurations would be orthogonal to the ground state. > From his wording, I gather that Aditya might be trying to calculate an excited state rather than the ground state - in which case it would be important to consider the character of the dominant electronic configuration(s) of the desired excited state and whether it involves one or two (or more) electron excitations from the ground state. Dr. N. Sukumar Rensselaer Exploratory Center for Cheminformatics Research http://reccr.chem.rpi.edu/ ==============Original message text=============== On Fri, 31 Jul 2009 9:27:45 EDT "Close, David M. CLOSED]^[mail.etsu.edu" wrote: Aditya: The idea is that the accuracy of some calculations can be improved by considering excited states. An example might be that a particular molecule has a slightly elongated bond. A HF calculation using the occupied orbitals might not be able to account for this. In the jargon it is said that a single determinant self-consistent field calculation will not provide a proper description of the system. So one has to add some excited states to the calculation. This is commonly done with MP2 theory, which adds double excitations. Double here just means two excited states. If this doesn't work, then one can try just single excitations. The keywords might be something like CIS (for a configuration involving only single excitations) CID (for a configuration involving only double excitations) of CISD (for a configuration involving both). One can continue with triple substitutions, but this is very time consuming. This can get complicated because just making these substitutions may or may not work. The hard part is evaluating the effect of making these substitutions. One attempt is with QCISD theory. Another attempt involves couple-cluster theory. You could find this is standard text books. Regards, Dave Close. > From: owner-chemistry+closed==etsu.edu:_:ccl.net [mailto:owner-chemistry+closed==etsu.edu:_:ccl.net] On Behalf Of aditya khandavelli ksvaditya(_)gmail.com Sent: Thursday, July 30, 2009 8:05 PM To: Close, David M. Subject: CCL:G: difference between CI single and double excitations Hello, I'm new to excited state calculations. I use Gaussian'03. In Configuration Interaction method for the calculation of excited states there are two options, one is single excitations and the other is double excitations. Can anyone help in explaining me the difference between Single excitations and double excitations and where in particular single and double excitations are used... I thank you in advance for your help. Regards, Aditya Khandavelli. ===========End of original message text===========