From owner-chemistry@ccl.net Mon Jul 27 15:59:00 2020 From: "Saibal Singh saibalsingh001__gmail.com" To: CCL Subject: CCL:G: error: Unrecognized potential number 6 in GetPot. Message-Id: <-54149-200727155124-25097-XkVvko+N4sBQ+5McTisWnA===server.ccl.net> X-Original-From: "Saibal Singh" Date: Mon, 27 Jul 2020 15:51:22 -0400 Sent to CCL by: "Saibal Singh" [saibalsingh001*gmail.com] Hi there, i am getting this error message saying: Unrecognized potential number 6 in GetPot. here is my input: %chk=ruthenium_pcymene_dichloride_dimer.chk #p opt B3LYP/GEN pseudo=read ruthenium_pcymene_dichloride_dimer 0 1 C -1.21428570 1.83784814 0.00000000 C -2.42238270 1.14035214 0.00000000 C -2.42238270 -0.25463786 0.00000000 C -1.21428570 -0.95213386 0.00000000 C -0.00618870 -0.25463786 0.00000000 C -0.00618870 1.14035214 0.00000000 H -1.21428570 2.93745814 0.00000000 H -3.37467370 1.69015714 0.00000000 H -3.37467370 -0.80444286 0.00000000 H -1.21428570 -2.05174386 0.00000000 H 0.94610230 -0.80444286 0.00000000 H 0.94610230 1.69015714 0.00000000 Ru -1.21428570 0.44285714 2.24000000 Cl -2.26551690 -1.37793058 2.98333373 Ru 0.13475972 2.72659414 3.78935072 Cl 2.33034145 3.11473955 3.74855895 Cl -2.26551894 2.26364411 2.98333267 Cl 0.88817870 0.44285780 2.98333267 C -1.05097777 3.41593168 6.04377753 C -2.03317631 3.53221786 5.06002828 C 0.09958536 4.20189929 5.97700588 H -1.18369206 2.70472525 6.87185632 C -1.86481196 4.43447034 4.00950888 H -2.94011568 2.91267408 5.11266064 C 0.26794970 5.10415177 4.92648648 H 0.87381044 4.11023663 6.75245231 C -0.71424884 5.22043795 3.94273723 H -2.63903704 4.52613299 3.23406245 H 1.17488908 5.72369555 4.87385413 H -0.58153454 5.93164438 3.11465844 Ru 0 3-21G **** Cl C H 0 6-31G(d,p) **** and this is my ouput error message: Rotational constants (GHZ): 0.4346999 0.1741700 0.1612407 Leave Link 202 at Mon Jul 27 15:42:21 2020, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /data/opt/apps/gaussian-g16-A03/l301.exe) General basis read from cards: (5D, 7F) Centers: 13 15 3-21G **** =========================================================================== =========================== Pseudopotential Parameters =========================================================================== =========================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient =========================================================================== =========================== Unrecognized potential number 6 in GetPot. Error termination via Lnk1e in /data/opt/apps/gaussian-g16-A03/l301.exe at Mon Jul 27 15:42:21 2020. Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 0.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 I am not sure what is the reason for this error message or I need to use a different basis function for Ruthenium. Any help is appreciated. Thanks, Saibal From owner-chemistry@ccl.net Mon Jul 27 23:41:00 2020 From: "Brian Salter-Duke brian.james.duke]=[gmail.com" To: CCL Subject: CCL:G: error: Unrecognized potential number 6 in GetPot. Message-Id: <-54150-200727232848-12553-zHMWidb8ZgMdLASiMB3IxQ\a/server.ccl.net> X-Original-From: "Brian Salter-Duke" Date: Mon, 27 Jul 2020 23:28:47 -0400 Sent to CCL by: "Brian Salter-Duke" [brian.james.duke*_*gmail.com] I have not used Gaussian for many years. Are you sure that the 3-21G basis set is defined up to Re. I suggest you check the manual. > "Saibal Singh saibalsingh001__gmail.com" wrote: > > Sent to CCL by: "Saibal Singh" [saibalsingh001*gmail.com] > Hi there, > i am getting this error message saying: Unrecognized potential number > 6 in GetPot. > > here is my input: > %chk=ruthenium_pcymene_dichloride_dimer.chk > #p opt B3LYP/GEN pseudo=read > > ruthenium_pcymene_dichloride_dimer > > 0 1 > C -1.21428570 1.83784814 0.00000000 > C -2.42238270 1.14035214 0.00000000 > C -2.42238270 -0.25463786 0.00000000 > C -1.21428570 -0.95213386 0.00000000 > C -0.00618870 -0.25463786 0.00000000 > C -0.00618870 1.14035214 0.00000000 > H -1.21428570 2.93745814 0.00000000 > H -3.37467370 1.69015714 0.00000000 > H -3.37467370 -0.80444286 0.00000000 > H -1.21428570 -2.05174386 0.00000000 > H 0.94610230 -0.80444286 0.00000000 > H 0.94610230 1.69015714 0.00000000 > Ru -1.21428570 0.44285714 2.24000000 > Cl -2.26551690 -1.37793058 2.98333373 > Ru 0.13475972 2.72659414 3.78935072 > Cl 2.33034145 3.11473955 3.74855895 > Cl -2.26551894 2.26364411 2.98333267 > Cl 0.88817870 0.44285780 2.98333267 > C -1.05097777 3.41593168 6.04377753 > C -2.03317631 3.53221786 5.06002828 > C 0.09958536 4.20189929 5.97700588 > H -1.18369206 2.70472525 6.87185632 > C -1.86481196 4.43447034 4.00950888 > H -2.94011568 2.91267408 5.11266064 > C 0.26794970 5.10415177 4.92648648 > H 0.87381044 4.11023663 6.75245231 > C -0.71424884 5.22043795 3.94273723 > H -2.63903704 4.52613299 3.23406245 > H 1.17488908 5.72369555 4.87385413 > H -0.58153454 5.93164438 3.11465844 > > Ru 0 > 3-21G > **** > > Cl C H 0 > 6-31G(d,p) > **** > and this is my ouput error message: > Rotational constants (GHZ): 0.4346999 0.1741700 > 0.1612407 > Leave Link 202 at Mon Jul 27 15:42:21 2020, MaxMem= 104857600 cpu: > 0.0 elap: 0.0 > (Enter /data/opt/apps/gaussian-g16-A03/l301.exe) > General basis read from cards: (5D, 7F) > Centers: 13 15 > 3-21G > **** > > =========================================================================== > =========================== > Pseudopotential Parameters > > =========================================================================== > =========================== > Center Atomic Valence Angular Power > Number Number Electrons Momentum of R Exponent > Coefficient SO-Coeffient > > =========================================================================== > =========================== > Unrecognized potential number 6 in GetPot. > Error termination via Lnk1e in /data/opt/apps/gaussian-g16-A03/l301.exe at > Mon Jul 27 15:42:21 2020. > Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds. > Elapsed time: 0 days 0 hours 0 minutes 0.3 seconds. > File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 > Scr= 1 > > I am not sure what is the reason for this error message or I need to use a > different basis function for Ruthenium. Any help is appreciated. > Thanks, > Saibal > >