Multiwfn forum

Mayukh

Member

Registered: 2020-02-15

Posts: 7

CDFT calculation

I am trying to calculate CDFT parameters of some basic salts like- Cs2CO3 CsF.
But one error pops out repeatedly.
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx 00002ad1175d0767
rdx 0000000000000c4e, rsp 00007ffdd578d3c8, rbp 00007ffdd578d940
rsi 000000000000000b, rdi 0000000000000c4e, r8 0000000000000020
r9 0000000000000401, r10 000000000000022d, r11 0000000000000202
r12 00007ffdd578d988, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0) [0x2ad1175bb830]
Aborted (core dumped)
Done!
How can I get rid of this error?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: CDFT calculation

Please copy all Multiwfn output (since Multiwfn boots up) to a text file and upload it, from your limited information I unable to determine the reason.

If the error occurs when Multiwfn invokes Gaussian, probably the Gaussian keywords are inappropriate.

Mayukh

Member

Registered: 2020-02-15

Posts: 7

Re: CDFT calculation

Thanks a lot for your reply.
Instructions I am following is upload the fchk (formchk) file and then 100 (other functions) then 16 (CDFT) then M062X/6-31G** then enter as 0 1 (charge & multiplicity) then this error Error: segmentation violation occurs. No .txt file got generated. Actually N.out N+1.out & N-1.out didn't get generated along with wfn files.
I am attaching my fchk file hereby (I am unable to upload .txt file)
Please let me know if you need any further information.

For molecule CsF
opt
Freq RM062X Gen
Number of atoms I 2
Info1-9 I N= 9
29 21 1002 0 0 100
6 18 -502
Full Title C N= 1
opt
Route C N= 6
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/ChkBa
s Freq
Charge I 0
Multiplicity I 1
Number of electrons I 18
Number of alpha electrons I 9
Number of beta electrons I 9
Number of basis functions I 31
Number of independent functions I 31
Number of point charges in /Mol/ I 0
Number of translation vectors I 0
Atomic numbers I N= 2
55 9
Nuclear charges R N= 2
9.00000000E+00 9.00000000E+00
Current cartesian coordinates R N= 6
-3.56577938E-01 4.06984081E-01 0.00000000E+00 -5.62030241E+00 4.06984081E-01
0.00000000E+00
Number of symbols in /Mol/ I 0
Force Field I 0
Atom Types C N= 2

Int Atom Types I N= 2
0 0
MM charges R N= 2
0.00000000E+00 0.00000000E+00
Integer atomic weights I N= 2
133 19
Real atomic weights R N= 2
1.32905429E+02 1.89984032E+01
Atom fragment info I N= 2
0 0
Atom residue num I N= 2
0 0
Nuclear spins I N= 2
0 1
Nuclear ZEff R N= 2
-0.00000000E+00 -6.75000000E+00
Nuclear ZNuc R N= 2
5.50000000E+01 9.00000000E+00
Nuclear QMom R N= 2
0.00000000E+00 0.00000000E+00
Nuclear GFac R N= 2
0.00000000E+00 2.62886700E+00
MicOpt I N= 2
-1 -1
Number of residues I 0
Number of secondary structures I 0
Redundant internal dimensions I N= 4
1 1 0 0
Redundant internal coordinate indices I N= 4
1 2 0 0
Redundant internal coordinates R N= 1
5.26372447E+00
ZRed-IntVec I N= 1
0
ZRed-FPVec R N= 1
0.00000000E+00
ZRed-Constraint1 R N= 1
5.26372447E+00
ZRed-Constraint2 R N= 1
5.53689757E+00
Number of contracted shells I 13
Number of primitive shells I 24
Pure/Cartesian d shells I 0
Pure/Cartesian f shells I 0
Highest angular momentum I 2
Largest degree of contraction I 6
Shell types I N= 13
0 0 0 0 0 1
1 1 1 0 -1 -1
-2
Number of primitives per shell I N= 13
3 1 1 1 1 3
1 1 1 6 3 1
1
Shell to atom map I N= 13
1 1 1 1 1 1
1 1 1 2 2 2
2
Primitive exponents R N= 24
5.80065900E+00 4.29843200E+00 1.80722100E+00 3.88922000E-01 1.75652000E-01
3.10630000E-02 1.31520000E-02 3.73837600E+00 2.11024700E+00 5.58883000E-01
2.81825000E-01 1.19991000E-01 1.57500000E-02 7.00171309E+03 1.05136609E+03
2.39285690E+02 6.73974453E+01 2.15199573E+01 7.40310130E+00 2.08479528E+01
4.80830834E+00 1.34406986E+00 3.58151393E-01 8.00000000E-01
Contraction coefficients R N= 24
2.51830052E-01 -6.91943830E-01 1.38831735E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 1.00000000E+00 3.11489257E-01 -1.11065840E+00 1.31921764E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.81961690E-03 1.39160796E-02
6.84053245E-02 2.33185760E-01 4.71267439E-01 3.56618546E-01 -1.08506975E-01
-1.46451658E-01 1.12868858E+00 1.00000000E+00 1.00000000E+00
P(S=P) Contraction coefficients R N= 24
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.16287242E-02
3.45912103E-01 7.22469956E-01 1.00000000E+00 0.00000000E+00
Coordinates of each shell R N= 39
-3.56577938E-01 4.06984081E-01 0.00000000E+00 -3.56577938E-01 4.06984081E-01
0.00000000E+00 -3.56577938E-01 4.06984081E-01 0.00000000E+00 -3.56577938E-01
4.06984081E-01 0.00000000E+00 -3.56577938E-01 4.06984081E-01 0.00000000E+00
-3.56577938E-01 4.06984081E-01 0.00000000E+00 -3.56577938E-01 4.06984081E-01
0.00000000E+00 -3.56577938E-01 4.06984081E-01 0.00000000E+00 -3.56577938E-01
4.06984081E-01 0.00000000E+00 -5.62030241E+00 4.06984081E-01 0.00000000E+00
-5.62030241E+00 4.06984081E-01 0.00000000E+00 -5.62030241E+00 4.06984081E-01
0.00000000E+00 -5.62030241E+00 4.06984081E-01 0.00000000E+00
Num ILSW I 100
ILSW I N= 100
0 0 0 0 2 0
0 0 0 0 4336 -1
0 0 0 0 2 0
0 0 1 0 1 0
1 1 0 0 0 0
0 0 100000 0 -1 0
0 0 0 0 0 0
0 0 0 1 0 0
0 0 1 0 0 0
0 0 4 52 0 0
0 0 55 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
Num RLSW I 52
RLSW R N= 52
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.40000000E-01
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
ECP-MxAtEC I 250000
ECP-MaxLECP I 10
ECP-MaxAtL I 2250000
ECP-MxTECP I 11250000
ECP-LenNCZ I 8
ECP-KFirst I N= 20
1 0 2 0 4 0
6 0 8 0 0 0
0 0 0 0 0 0
0 0
ECP-KLast I N= 20
1 0 3 0 5 0
7 0 8 0 0 0
0 0 0 0 0 0
0 0
ECP-LMax I N= 2
4 0
ECP-LPSkip I N= 2
0 1
ECP-RNFroz R N= 2
4.60000000E+01 0.00000000E+00
ECP-NLP I N= 8
2 2 2 2 2 2
2 2
ECP-CLP1 R N= 8
0.00000000E+00 8.45477306E+01 1.66541740E+01 1.57049059E+02 2.64233070E+01
1.31727538E+01 3.34283398E+00 -2.88843092E+01
ECP-CLP2 R N= 8
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
ECP-ZLP R N= 8
1.00000000E+00 4.07975066E+00 2.41740635E+00 5.51408016E+00 2.16031682E+00
1.80741000E+00 8.58182230E-01 3.12326906E+00
MxBond I 1
NBond I N= 2
1 1
IBond I N= 2
2 1
RBond R N= 2
1.00000000E+00 1.00000000E+00
Virial Ratio R 2.141722090585355E+00
SCF Energy R -1.199419679507750E+02
Total Energy R -1.199419679507750E+02
RMS Force R 5.419887989529151E-07
NImag I 0
Job Status I 1
Nuclear derivative order I 2
PCM-NSphere I 2
PCM-NGenSphere I 2
PCM-NOrd I N= 2
1 2
PCM-SphereRadii R N= 2
4.26794647E+00 3.26922621E+00
PCM-SphereLoc R N= 6
-3.56577938E-01 4.06984081E-01 0.00000000E+00 -5.62030241E+00 4.06984081E-01
0.00000000E+00
External E-field R N= 35
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
IOpCl I 0
IROHF I 0
Alpha Orbital Energies R N= 31
-2.49746580E+01 -1.08302649E+00 -1.02614878E+00 -5.34722142E-01 -5.34722142E-01
-5.26949947E-01 -2.63866285E-01 -2.63866285E-01 -2.61594826E-01 -9.47763459E-03
1.29813027E-02 1.29813029E-02 1.73406570E-02 6.99592640E-02 3.58851419E-01
3.58851419E-01 3.94793701E-01 5.98615740E-01 1.44463346E+00 1.44463346E+00
1.49901836E+00 1.69649260E+00 2.10246591E+00 2.10246591E+00 2.10431769E+00
2.10433408E+00 2.11391613E+00 1.99162736E+01 2.03316786E+01 2.03316786E+01
2.04578561E+01
Alpha MO coefficients R N= 961
4.14367677E-05 -6.61319684E-05 -1.83490105E-04 7.01028752E-04 -1.66472816E-04
-2.80831640E-06 5.43390714E-16 -8.34683285E-16 4.88709795E-04 -1.12242655E-15
1.52033676E-15 -7.99782331E-04 -6.55222948E-17 -3.12773117E-16 -2.62709173E-04
5.16498729E-15 -5.48910312E-15 9.95434566E-01 2.19813777E-02 1.04412171E-04
3.42412735E-14 -3.56850798E-14 -5.69404933E-03 -2.20183804E-04 -1.24448891E-14
1.30678073E-14 1.54449528E-05 1.63886779E-15 1.21785986E-15 -2.67514430E-05
-1.54952157E-15 -5.12152172E-01 8.53252570E-01 4.19567069E-01 2.43563278E-02
-9.22574391E-03 4.60387631E-03 1.84254201E-14 -3.67469136E-14 1.31957371E-02
4.34227491E-13 -3.19469982E-13 1.86531238E-03 -1.07369211E-12 7.39201560E-13
-1.38002164E-03 2.65968453E-12 -2.57036947E-12 -2.81443488E-02 5.82587745E-02
5.28081623E-03 1.68400517E-14 -1.06095991E-14 6.76398229E-02 2.31835923E-03
-8.34146366E-14 9.17504299E-14 -1.69322267E-04 -1.18896984E-14 -7.68255130E-15
2.93274769E-04 1.34413134E-14 7.08117253E-02 -1.21716986E-01 -5.60356893E-02
1.24405174E-02 1.90418007E-03 -5.19070946E-03 2.35677897E-14 -7.65092296E-15
-8.24038776E-03 3.34756633E-13 -6.08906411E-14 -1.82715109E-02 -8.71193986E-13
4.47528688E-13 -1.10502412E-02 3.10099625E-12 -3.18865678E-12 -2.34396307E-01
4.82566368E-01 2.85041923E-03 3.54640645E-13 -3.65859011E-13 5.92271209E-01
2.12570189E-03 5.26391809E-14 -2.27963177E-14 -5.21952864E-04 -1.05774521E-13
-7.81837853E-14 9.04048879E-04 1.04197331E-13 6.93352593E-13 -7.52536140E-12
1.46761794E-11 -7.70082520E-12 -1.18272105E-11 -5.84724591E-13 -1.60344025E-01
1.62655241E-01 -4.23093119E-13 -4.10922063E-01 4.16845138E-01 -4.20347151E-12
-1.84402983E-01 1.87060988E-01 1.13161803E-11 -4.16815769E-03 4.22823797E-03
-4.30474891E-13 -1.52792568E-13 5.00934382E-13 -8.45509763E-03 8.57697033E-03
4.52065107E-12 -4.54538398E-15 -5.80898638E-03 5.89271774E-03 2.10098014E-14
3.69914797E-04 2.69197029E-14 -3.74843372E-14 -3.64658568E-04 1.92566176E-13
-2.37770209E-12 4.86339256E-12 -4.46445974E-12 -7.25866888E-13 -9.93118312E-14
1.62655241E-01 1.60344025E-01 2.23919867E-13 4.16845138E-01 4.10922063E-01
-1.64858407E-12 1.87060988E-01 1.84402983E-01 4.68467876E-12 4.22823794E-03
4.16815766E-03 -1.34518729E-13 -7.65981582E-14 9.61409483E-14 8.57697033E-03
8.45509763E-03 1.49592155E-12 -6.20652634E-14 5.89271774E-03 5.80898638E-03
-1.06791696E-14 3.64658568E-04 -5.86628475E-16 -3.52284402E-14 3.69914797E-04
1.52168536E-02 -3.64937767E-02 6.31589183E-03 -4.88733468E-04 4.52418786E-03
2.26842720E-01 -4.04141914E-13 6.33865373E-13 5.81712556E-01 -1.48898371E-12
3.01153741E-12 2.58511347E-01 8.05726734E-13 -3.26547572E-12 9.77637854E-04
-2.76867799E-12 9.32381339E-12 -1.50739612E-02 2.97461050E-02 -6.72621804E-02
-1.74775590E-13 2.31599350E-13 5.75136133E-02 -4.27084888E-02 -1.63764139E-13
6.51748361E-14 6.31618968E-04 3.75875292E-14 -3.72536426E-15 -1.09399614E-03
-3.29033599E-14 1.58135784E-12 -6.37197406E-12 6.63062228E-12 -5.84381953E-12
2.06845964E-12 1.08214479E-12 -8.60117485E-03 -9.77335173E-03 2.86459035E-12
-3.22652087E-02 -3.66623443E-02 2.52447577E-13 1.39527810E-02 1.58542802E-02
5.02273156E-12 3.38112863E-02 3.84191229E-02 -1.41964424E-13 3.05975010E-14
1.87484844E-11 4.10487031E-01 4.66428623E-01 1.46275188E-12 1.60440168E-11
3.47884989E-01 3.95295110E-01 -3.93543812E-13 1.40123781E-03 2.20522846E-14
-1.08897051E-13 1.23317893E-03 -1.79152468E-11 7.90974938E-11 -9.37595022E-11
8.82703121E-11 -2.23318961E-11 -1.55583066E-11 -9.77335174E-03 8.60117485E-03
-5.10647677E-11 -3.66623443E-02 3.22652087E-02 1.70012811E-11 1.58542802E-02
-1.39527810E-02 -5.52981273E-11 3.84191230E-02 -3.38112864E-02 1.73637616E-12
-9.88719243E-13 -2.14886028E-10 4.66428623E-01 -4.10487031E-01 -1.65895402E-11
-1.81816123E-10 3.95295110E-01 -3.47884989E-01 4.57796968E-13 -1.23317893E-03
-3.95206712E-13 -8.37390299E-13 1.40123781E-03 5.27894207E-02 -1.43223916E-01
2.50137796E-02 1.60145068E-01 -1.11829946E-01 4.74194574E-02 -2.96839459E-12
2.83681185E-12 1.58463298E-01 -7.15926923E-12 5.82974271E-12 -4.86120656E-02
-7.51351423E-12 9.87882129E-12 6.07993899E-02 4.76494916E-11 -5.05129202E-11
9.00307037E-04 -1.36675209E-03 6.12709831E-01 1.47558465E-10 -1.54653382E-10
-5.17454202E-03 5.11842482E-01 1.25050528E-10 -1.31085208E-10 -7.41584153E-04
-7.51167226E-13 1.08989368E-16 1.28446143E-03 7.22311255E-13 9.02690725E-02
-2.08788823E-01 -6.90592061E-02 -3.37237498E-01 1.29738144E+00 -1.04531580E-02
-6.64654558E-11 6.41273066E-11 -3.74364580E-02 -1.66770766E-10 1.90998116E-10
7.42008273E-03 -2.71168379E-10 1.64438653E-10 1.34444368E-01 2.43047932E-09
-2.03146621E-09 1.28001088E-02 -2.12643505E-02 -1.26729470E-02 -1.38670051E-10
1.19171782E-10 -8.36107009E-02 -1.21666814E-02 -1.47102634E-10 1.26562529E-10
1.61906771E-04 3.25702152E-13 -4.19042133E-14 -2.80430754E-04 -3.24744252E-13
3.67726112E-10 4.71022171E-10 -4.29480461E-09 1.05691385E-08 -6.09764418E-09
6.31890200E-10 -2.06027838E-02 1.79083657E-02 1.31159854E-09 -5.00265202E-02
4.34840858E-02 3.71322488E-09 -8.88263053E-02 7.72096611E-02 -2.86363666E-08
7.78083751E-01 -6.76326484E-01 6.17693199E-10 -8.07487025E-10 8.44889435E-10
-4.07062536E-02 3.53827173E-02 -4.85429855E-09 7.63953056E-10 -4.28779531E-02
3.72704034E-02 8.64439406E-12 7.77196236E-05 -4.53218629E-14 -1.49782089E-11
-8.94129945E-05 -5.28048221E-11 3.18544906E-11 3.17333073E-10 -6.59555143E-10
7.76233183E-11 -5.00097625E-11 -1.79083656E-02 -2.06027837E-02 -1.30884825E-10
-4.34840856E-02 -5.00265201E-02 -2.09892706E-10 -7.72096614E-02 -8.88263055E-02
2.02021766E-09 6.76326484E-01 7.78083751E-01 -4.86967303E-11 6.43639239E-11
-5.50712038E-11 -3.53827173E-02 -4.07062536E-02 3.78733610E-10 -4.32342490E-11
-3.72704034E-02 -4.28779531E-02 -1.08297426E-12 -8.94129942E-05 2.65925542E-15
1.78537778E-12 -7.77196233E-05 -8.18915811E-03 1.81150059E-02 4.63796027E-03
1.10817562E-01 -2.48462987E-01 -2.45149857E-02 -5.25338800E-10 5.15098674E-10
-5.33014062E-02 -1.30741791E-09 1.23512434E-09 -1.31720945E-01 -2.15865531E-09
2.26771251E-09 1.04170948E+00 1.95393709E-08 -1.96469780E-08 -2.20312186E-02
3.13068380E-02 -4.25967078E-02 -1.01207977E-09 1.01390757E-09 1.65949304E-01
-4.44981143E-02 -1.06381671E-09 1.06531346E-09 -1.96388453E-04 2.14791650E-12
3.36750808E-14 3.40154778E-04 -2.20356827E-12 1.56074654E-01 -2.09321292E-01
-6.77488595E-01 2.60875599E+00 -1.85646790E+00 -1.54781941E-02 1.32321099E-10
-1.27187802E-10 -7.01462408E-02 4.93890334E-10 -4.61569923E-10 7.14156972E-02
-1.13192578E-12 -4.16471502E-11 -6.63916458E-02 -3.26041842E-09 3.27535421E-09
1.47887115E-02 -1.76322654E-02 -7.18927534E-02 1.64926897E-10 -1.64141261E-10
-1.26334402E-01 -9.35158656E-02 1.66437630E-10 -1.65483984E-10 7.07667735E-04
-1.93965352E-13 -1.36625952E-14 -1.22571647E-03 1.99626037E-13 1.90631880E-11
-6.57121410E-11 3.13868997E-11 4.09002244E-11 9.17649326E-12 4.10886168E-11
-1.43140752E-01 -1.47130190E-01 2.53502147E-10 -8.64341701E-01 -8.88431543E-01
-3.48985248E-10 1.18942753E+00 1.22257776E+00 2.26313673E-11 -2.35625345E-01
-2.42192398E-01 6.66295591E-12 -1.64475872E-11 -2.07138446E-11 -2.97605246E-02
-3.05899725E-02 -3.58661108E-11 -3.98595625E-11 -1.76268435E-02 -1.81181167E-02
1.21476423E-12 4.26231748E-03 5.60173991E-16 -2.24355596E-12 4.14674464E-03
2.44294475E-10 -9.61846478E-10 7.51779545E-10 2.72904447E-10 -3.41006869E-10
-9.50953837E-11 -1.47130190E-01 1.43140752E-01 -5.87394524E-10 -8.88431543E-01
8.64341701E-01 8.22756606E-10 1.22257776E+00 -1.18942753E+00 -1.80136486E-10
-2.42192398E-01 2.35625346E-01 -6.08283594E-12 3.81091179E-12 7.48816103E-12
-3.05899725E-02 2.97605246E-02 5.98035195E-11 6.77903053E-11 -1.81181167E-02
1.76268435E-02 -4.20378059E-12 -4.14674464E-03 -6.85889743E-14 7.28021226E-12
4.26231748E-03 4.05245444E-02 -2.13999730E-01 2.91870253E-01 -3.23119967E-01
1.62183268E-01 -2.04827782E-01 3.82030050E-11 -9.26812530E-11 -1.26837095E+00
2.32915487E-10 -5.64348714E-10 1.78499440E+00 -3.29090343E-10 7.96116908E-10
-3.13530471E-01 1.03421088E-10 -2.43409629E-10 -2.55453929E-02 5.89059083E-02
1.00459427E-01 7.70787891E-12 -1.73963334E-11 1.48448499E-01 1.88913743E-01
4.58182433E-12 -9.82643014E-12 -6.33430316E-03 3.15307854E-12 1.22586222E-14
1.09713349E-02 -1.31404816E-12 8.12301094E-01 -3.61379288E+00 3.65575100E+00
-1.63033736E+00 7.87871732E-01 9.69407320E-03 3.14461646E-11 -2.26591617E-11
6.16803677E-02 2.04892884E-10 -1.53830387E-10 -8.99583777E-02 -3.33684862E-10
2.60213128E-10 2.64951086E-02 3.14478504E-10 -2.94645979E-10 1.64894337E-03
-3.08750537E-02 -9.78572983E-02 -5.07456880E-12 7.16901932E-12 8.15687441E-02
6.22909473E-03 5.81203604E-13 -3.92864081E-13 -1.12344156E-02 1.57067708E-12
1.89098695E-14 1.94585787E-02 -2.11058686E-12 -4.10667518E-12 2.10826484E-11
-2.63137172E-11 2.33384045E-11 -1.18867406E-11 -8.42483200E-14 7.10224144E-03
-6.73777195E-03 1.39318384E-13 4.50410916E-02 -4.27296940E-02 -7.20818023E-13
-7.17798265E-02 6.80962631E-02 -1.58508484E-12 -2.14479653E-02 2.03473087E-02
1.75096829E-12 -1.83151011E-11 1.27557409E-11 -7.04563238E-01 6.68406793E-01
1.58073870E-11 -1.42937312E-11 7.48096428E-01 -7.09705967E-01 2.94294807E-13
1.22609180E-04 1.72936496E-13 -5.35710456E-13 -1.29241537E-04 3.22830480E-13
-1.64843399E-12 2.03061598E-12 -1.62383405E-12 6.79664449E-13 -3.80231809E-14
6.73777195E-03 7.10224144E-03 -1.67181241E-13 4.27296940E-02 4.50410916E-02
2.31588733E-13 -6.80962631E-02 -7.17798265E-02 4.68945144E-13 -2.03473087E-02
-2.14479653E-02 -1.94884421E-13 2.00938074E-12 -1.12748000E-12 -6.68406793E-01
-7.04563238E-01 -1.69745586E-12 1.25012783E-12 7.09705967E-01 7.48096428E-01
1.27730421E-13 -1.29241537E-04 1.42567868E-14 1.25509427E-13 -1.22609180E-04
-8.30406972E-02 3.99710748E-01 -4.01436786E-01 1.22934231E-02 5.09947184E-02
-6.28958163E-03 -8.54392057E-14 -6.93710228E-13 -1.27771022E-01 -1.07201285E-12
-2.70043374E-12 2.87043433E-01 2.91212667E-12 3.20782984E-12 -1.13731128E-01
-9.60960022E-12 6.29510923E-12 -3.37387438E-02 3.58940143E-01 -9.41896891E-01
-9.89790796E-12 1.12339884E-11 -3.23066053E-01 1.05442940E+00 1.07386898E-11
-1.22155524E-11 1.47792383E-02 4.29879299E-13 1.39301042E-14 -2.55983916E-02
-1.27874578E-13 -3.86595261E-02 1.47982727E-01 -5.89574619E-02 -2.29693731E-01
6.42799104E-02 -2.44199392E-02 9.22789185E-13 -5.28666002E-13 -2.10198364E-01
5.72720152E-12 -4.23886241E-12 3.79497608E-01 -1.16053501E-11 9.61866212E-12
5.72957491E-02 2.07045576E-11 -2.25461569E-11 1.20716507E-01 -1.48522580E+00
-2.41170361E-01 5.02994247E-12 -5.98990738E-12 1.50556915E+00 3.24615659E-01
-6.33595623E-12 7.54495758E-12 1.61530270E-02 3.66424985E-13 -2.46977714E-13
-2.79778635E-02 -5.63849833E-13 -6.76659704E-13 2.70107777E-12 -1.47855564E-12
-4.20045616E-12 3.34535663E-12 -4.51180918E-14 5.38780281E-03 -4.94325676E-03
-2.06500521E-12 3.17661306E-02 -2.91451163E-02 4.01294702E-12 -5.29509095E-02
4.85819452E-02 -6.80442973E-13 8.87099366E-03 -8.13905053E-03 1.46298154E-13
-2.04436112E-12 -1.89171191E-12 -1.61691367E-03 1.48350259E-03 2.42612555E-12
2.35570481E-12 1.70867705E-03 -1.56769460E-03 -1.62914071E-11 -6.76482919E-01
-1.79542683E-10 1.78776817E-11 7.37318888E-01 -6.82021607E-14 3.01328134E-13
-2.48704455E-13 8.56800065E-14 -2.99669833E-13 5.10753093E-14 4.94325675E-03
5.38780281E-03 2.98349176E-14 2.91451163E-02 3.17661306E-02 -9.85677431E-15
-4.85819452E-02 -5.29509095E-02 2.67396869E-13 8.13905053E-03 8.87099366E-03
2.36918902E-14 -3.80104479E-13 2.08754506E-14 -1.48350259E-03 -1.61691367E-03
4.49946096E-13 -3.40392812E-15 1.56769460E-03 1.70867705E-03 -1.58983483E-10
7.37318888E-01 3.81386094E-12 -8.85053825E-11 6.76482919E-01 -1.12287810E-13
5.44010280E-13 -5.68625521E-13 1.86385639E-13 -7.80309165E-14 4.72492423E-15
9.13965733E-13 9.41468450E-13 -1.29944067E-13 5.39695228E-12 5.55610486E-12
2.62655386E-13 -9.01198275E-12 -9.27797680E-12 -6.14490791E-14 1.56055469E-12
1.60695140E-12 9.43539305E-15 -1.49215725E-13 -9.17346645E-14 -2.49579475E-15
1.59327020E-14 1.66265676E-13 1.44160703E-13 3.24158009E-13 3.09452904E-13
8.66025404E-01 1.30648653E-10 5.52500622E-11 5.00000000E-01 1.26889618E-10
-1.27101249E-12 6.17267048E-12 -6.47677230E-12 2.17616491E-12 -9.05400813E-13
4.67922630E-14 9.32128561E-13 -8.93546952E-13 -1.42723312E-12 5.52489339E-12
-5.28697384E-12 2.92455865E-12 -9.22013440E-12 8.82596184E-12 -7.14494278E-13
1.59747456E-12 -1.52927504E-12 8.38785855E-14 -1.42794554E-12 -1.07017550E-12
1.83919065E-14 -1.98408738E-15 1.62804349E-12 1.65160174E-12 3.07006228E-13
-3.19295187E-13 -5.85330545E-11 -1.24270438E-10 1.00000000E+00 -9.11790006E-12
1.29801073E-10 -5.88405572E-02 2.85487017E-01 -2.99359575E-01 1.02232679E-01
-4.41490910E-02 2.33367117E-03 -4.35385979E-13 1.50726292E-13 -6.53151981E-02
-2.50974083E-12 1.27864028E-12 1.33682175E-01 4.83953141E-12 -2.74514375E-12
-3.29471883E-02 -6.26590130E-12 5.13322696E-12 3.36080449E-03 -5.12293086E-02
-4.80466127E-02 -1.50661656E-13 1.74222747E-13 5.71761797E-02 7.45346080E-02
6.25390618E-13 -6.65281141E-13 -5.01434477E-01 1.38430220E-11 -2.13171480E-11
8.68509991E-01 -1.92731822E-11 1.52948925E+00 -1.36007318E+00 8.32220998E-01
-2.47002332E-01 1.18014792E-01 -9.64807770E-03 8.34838162E-12 -4.23392640E-12
1.93091490E-02 -1.01299431E-11 5.05549888E-12 -1.74033345E-02 3.15122646E-12
-1.40153613E-12 4.34224081E-03 8.17677289E-13 -9.78725730E-13 -1.04885502E-04
4.88745064E-03 9.65641103E-03 5.46728633E-14 -4.05845452E-14 -8.82112073E-04
-2.54979099E-02 -1.68640187E-13 1.21846699E-13 6.13217932E-03 1.56214895E-14
1.92550798E-16 -1.06212461E-02 -3.49014457E-14 2.32328764E-12 -2.56674875E-12
2.09746654E-12 -1.18204111E-12 2.41508887E-13 1.85016583E-11 -1.31927904E+00
-1.38386147E+00 -2.33882802E-11 1.66284511E+00 1.74424608E+00 8.63790691E-12
-6.10210802E-01 -6.40082346E-01 -4.86698262E-13 6.92692302E-02 7.26601548E-02
-1.58391232E-14 -3.97209762E-13 7.53143329E-14 -5.11605586E-03 -5.36650125E-03
1.15268145E-12 2.77458180E-13 1.66677377E-02 1.74836706E-02 9.65726176E-14
7.53636863E-03 -4.85589085E-16 -1.69816712E-13 7.18465926E-03 7.40878220E-12
-8.43109840E-12 6.81226645E-12 -5.16277607E-12 3.99377296E-12 -3.04415591E-11
-1.38386147E+00 1.31927904E+00 3.85357087E-11 1.74424608E+00 -1.66284511E+00
-1.43546192E-11 -6.40082346E-01 6.10210802E-01 1.32886092E-12 7.26601548E-02
-6.92692302E-02 2.30363021E-14 4.18773268E-13 -7.56273877E-14 -5.36650125E-03
5.11605586E-03 -1.31806305E-12 -5.35713990E-13 1.74836706E-02 -1.66677377E-02
-8.87521144E-14 -7.18465926E-03 -3.06081669E-15 1.53388130E-13 7.53636863E-03
-7.82421199E-03 1.28236774E-02 -2.44722851E-02 4.69028560E-02 -1.89860061E-02
-1.91462442E+00 9.18902309E-12 -3.42411066E-11 2.44352551E+00 -1.16775616E-11
4.35355238E-11 -9.31755904E-01 4.39784707E-12 -1.64403667E-11 9.49371821E-02
-6.36988386E-13 2.52018864E-12 1.60032144E-03 3.33711258E-02 -3.32876639E-03
2.76132623E-14 -1.16830148E-13 -1.02416505E-01 -4.10196212E-02 -1.17970952E-13
4.14408676E-13 -7.81345929E-03 1.98501758E-13 7.14354567E-18 1.35333085E-02
-5.42011462E-14
Total SCF Density R N= 496
5.40664850E-01 -9.07460356E-01 1.52939973E+00 -4.34867213E-01 7.22008251E-01
3.59684275E-01 -6.29330847E-03 -7.30187473E-03 2.70492362E-02 5.27903406E-02
-1.94955605E-03 1.54959367E-02 -1.34924104E-02 -3.62247169E-02 2.52303463E-02
6.45925937E-03 -2.10197619E-02 9.68270866E-03 1.50613661E-02 -8.65798812E-03
1.07508728E-01 -1.77959789E-13 1.10881305E-12 -1.54652252E-12 -1.55650689E-12
4.61764912E-12 -2.42424558E-14 1.04672865E-01 3.03568451E-13 -2.64507484E-12
4.71140412E-12 -1.39817216E-12 -5.13298144E-12 4.54997740E-14 1.36607305E-14
1.04672865E-01 1.97505985E-02 -6.33247255E-02 2.72719250E-02 5.06240818E-02
-3.04533565E-02 2.79150052E-01 -2.53459081E-13 6.35416000E-13 7.27484770E-01
-3.96257450E-13 1.63274887E-12 -1.61006966E-12 -5.75049575E-12 1.22000076E-11
1.14749357E-13 2.68653553E-01 -9.41112314E-13 9.85092816E-14 6.90003964E-01
4.90030574E-13 -5.07658024E-12 9.76424481E-12 -2.11738647E-12 -1.33205033E-11
2.64437669E-13 -9.39818319E-13 2.68653553E-01 1.66989512E-12 -5.07243943E-12
6.90003964E-01 -1.76333523E-03 2.68788745E-03 4.44677064E-03 -1.61875225E-02
1.31079412E-02 1.12879383E-01 5.53895385E-13 -1.55652704E-12 2.85701711E-01
7.32889748E-13 -2.78941095E-12 1.39058433E-01 -4.99948227E-13 4.68934067E-12
-7.55014888E-12 1.32443648E-12 5.14424800E-12 -6.32507578E-13 1.19438814E-01
3.12000805E-12 -2.75724787E-12 3.05438546E-01 7.20047307E-12 2.65452921E-12
1.38884623E-01 1.13032274E-12 -7.54054016E-12 1.11340873E-11 -3.96167517E-12
-6.25472967E-12 -3.29350267E-13 3.11966962E-12 1.19438814E-01 7.83975071E-13
7.19795014E-12 3.05438546E-01 -5.30942500E-12 6.52209526E-12 1.38884623E-01
6.29744939E-03 -1.71521839E-02 3.13448330E-03 1.91299550E-02 -1.36060714E-02
6.31169999E-03 -1.47281075E-12 4.48062020E-12 2.05517911E-02 -2.54603214E-12
1.00645684E-11 -5.00662582E-03 -4.92393687E-12 8.84669516E-12 7.64320580E-03
1.38757256E-12 -3.97368751E-12 -2.60404237E-12 2.18848967E-11 -1.22032114E-11
2.13695318E-12 1.37956771E-03 -9.09108292E-12 8.17473732E-12 1.95169013E-03
-2.24350326E-11 -4.82303550E-12 5.28085619E-03 -1.22699223E-11 1.74874900E-12
5.30896725E-03 -1.52763336E-12 4.25682688E-12 2.80560837E-12 -2.29128915E-11
1.29803746E-11 5.78393557E-13 -9.09082217E-12 1.37956771E-03 -1.50508904E-12
-2.24345954E-11 1.95169012E-03 8.65907833E-12 -1.22696473E-11 5.28085619E-03
-1.78642329E-12 -4.58843207E-12 5.30896725E-03 -4.64884296E-03 9.74220858E-03
2.14155767E-03 -5.50425835E-03 -1.04254347E-03 -4.58482355E-03 5.86248693E-14
-1.60540191E-13 -1.31588745E-02 -2.81313710E-14 -3.77717638E-13 -1.01282022E-03
5.90427350E-13 -3.99411739E-13 4.81493399E-03 -1.29761214E-12 1.12343732E-12
2.09370349E+00 9.43080414E-03 -1.98366493E-02 -4.89564716E-03 1.44086763E-02
1.33034841E-03 8.89233879E-03 5.18680623E-14 -7.36224090E-14 2.77801575E-02
4.36852920E-13 -1.89076624E-13 -1.93995969E-03 -9.00255269E-13 2.39914677E-13
-1.09453293E-02 2.93475873E-12 -2.61715980E-12 -1.86640057E-01 4.75268528E-01
5.76366884E-02 -1.62282263E-01 3.39145605E-02 1.96638972E-01 -1.37733847E-01
2.76118960E-02 1.65594374E-13 -4.78642410E-13 1.16022025E-01 5.64875494E-12
-8.00973959E-12 -9.44308838E-02 -1.57712232E-11 1.93692170E-11 7.42956260E-02
4.35618409E-11 -4.72223478E-11 1.70543417E-03 -2.30548974E-03 7.59947121E-01
1.84176204E-13 2.63292687E-11 -7.48312572E-11 1.24870999E-10 -5.19502338E-11
2.94382750E-13 -1.06768563E-02 1.71609255E-12 1.28310851E-12 -4.65903239E-02
7.57320595E-12 1.66026488E-12 3.25717750E-02 -3.25164374E-12 -2.96380390E-11
6.37407616E-02 -2.51546423E-11 1.68014791E-12 -9.63951033E-13 -4.22602719E-12
7.72400632E-01 -1.63742103E-13 -2.66962460E-11 7.57916455E-11 -1.27670529E-10
5.46389959E-11 -7.87641975E-13 1.71688358E-12 -1.06768563E-02 -4.14697432E-12
7.57290758E-12 -4.65903239E-02 1.34707269E-12 -3.25144252E-12 3.25717750E-02
3.15600796E-11 -2.51550864E-11 6.37407616E-02 -1.75199983E-12 9.16956166E-13
4.36707702E-12 3.25028888E-12 7.72400632E-01 1.57992862E-02 -3.14660161E-02
-9.14804690E-03 1.63096801E-02 2.68716480E-03 2.00765683E-02 -6.49335475E-13
1.66589722E-12 5.72912924E-02 -9.87997824E-13 3.99116505E-12 8.85700068E-03
-2.59957316E-12 2.90456573E-12 -1.37899396E-02 2.02057054E-12 -1.24457859E-12
-2.94539066E-01 5.82686989E-01 -9.98832722E-03 -1.54507994E-11 1.62797209E-11
7.17454689E-01 5.06662842E-02 -1.40060128E-01 2.67740105E-02 1.64145359E-01
-1.14899686E-01 2.91656463E-02 2.55183294E-13 -6.12998192E-13 1.12554304E-01
5.05006122E-12 -7.25504759E-12 -7.19133770E-02 -1.31079303E-11 1.59548813E-11
6.21026523E-02 3.61540925E-11 -3.90040885E-11 6.43835083E-04 -1.62791183E-03
6.33003731E-01 -5.36787250E-12 5.89425773E-12 -7.37562154E-03 5.27633367E-01
2.21458283E-13 2.21960243E-11 -6.34471347E-11 1.05806383E-10 -4.40558786E-11
2.42346158E-13 -9.93132018E-03 1.70449765E-12 1.06757411E-12 -4.17472716E-02
7.06385298E-12 1.40128501E-12 2.65891491E-02 -2.48627854E-12 -2.50950081E-11
5.39969180E-02 -2.12204178E-11 1.46275050E-12 -1.07054196E-12 -3.58602416E-12
6.54557775E-01 2.87553311E-12 -1.33944651E-11 -4.55360697E-12 5.54701317E-01
-2.09543080E-13 -2.24811587E-11 6.42291111E-11 -1.08159968E-10 4.63426541E-11
-7.28837923E-13 1.70496950E-12 -9.93132018E-03 -3.67408834E-12 7.06312786E-12
-4.17472716E-02 1.08140543E-12 -2.48637916E-12 2.65891491E-02 2.66940616E-11
-2.12208584E-11 5.39969180E-02 -1.53345049E-12 1.06088353E-12 3.69831857E-12
2.87475595E-12 6.54557775E-01 1.41189674E-11 4.99046735E-12 2.53458362E-12
5.54701317E-01 4.04449592E-05 4.43454607E-06 -1.12714957E-04 -2.59352686E-04
1.72709079E-04 2.20084741E-04 -8.52890540E-15 1.55913528E-14 5.03962248E-04
-2.61012526E-14 6.24669578E-14 4.17078567E-04 5.22484259E-15 -4.08266439E-14
-7.69461071E-05 -7.00089721E-14 2.97883052E-14 2.64590150E-04 -4.83200276E-04
-9.98480603E-04 -1.16018191E-13 -5.12725846E-13 -5.61028957E-04 -8.16110464E-04
-9.79610523E-14 -4.35032849E-13 2.50046589E-06 -3.16942538E-14 -2.35574605E-15
2.29003847E-13 -4.86873498E-13 2.19757844E-13 -1.22983571E-14 3.79784502E-15
1.88675651E-04 -5.90813082E-14 1.72693077E-14 4.25763994E-04 5.07475714E-14
-4.83153013E-15 3.51725295E-04 7.33518134E-14 -9.56922937E-14 1.97227471E-04
4.59356314E-14 -9.67548992E-14 -3.43311026E-13 1.64052797E-14 2.33207470E-03
-6.53734413E-14 -2.79336788E-13 1.48125867E-14 1.97440998E-03 -9.48147864E-16
7.50802097E-06 -3.30515551E-15 6.16280046E-15 2.27342115E-15 -2.27927387E-15
-2.14488020E-16 -9.38894324E-16 -1.47802613E-15 1.33960328E-15 -3.21267474E-15
4.94249979E-15 -5.15925360E-15 8.89768740E-16 -2.20636722E-14 2.15826120E-14
1.75443257E-15 -2.91051303E-14 2.86421090E-14 3.96215297E-14 -7.65212702E-14
1.08111037E-16 -3.51032372E-13 3.45477952E-13 -9.40948183E-14 6.12313040E-17
-2.97422910E-13 2.92717731E-13 7.93881034E-17 1.05601032E-15 3.27173525E-25
-7.00527242E-05 -7.68085909E-06 1.95228032E-04 4.49212029E-04 -2.99140899E-04
-3.81197953E-04 1.21141770E-14 -2.99025745E-14 -8.72888218E-04 5.55915325E-14
-9.81655410E-14 -7.22401269E-04 -5.22160972E-14 2.66642413E-14 1.33274567E-04
6.39394516E-14 -1.09788619E-13 -4.58283583E-04 8.36927429E-04 1.72941913E-03
-4.90439708E-13 1.86186419E-13 9.71730659E-04 1.41354479E-03 -4.16129181E-13
1.58808543E-13 -4.33093396E-06 -5.03546058E-16 -1.37504229E-16 7.50139767E-06
2.95780199E-14 2.75225857E-15 -2.18188803E-13 4.69902310E-13 -2.11094718E-13
1.20376543E-14 1.88675651E-04 3.84618011E-15 5.37065911E-14 4.25763994E-04
1.74077332E-14 -4.08786358E-14 3.51725295E-04 -4.78554640E-15 -6.19422837E-14
1.97227471E-04 -9.57048298E-14 -4.56654075E-14 9.54897159E-14 3.34029774E-13
2.33207470E-03 1.62194474E-14 6.89277250E-14 2.72728099E-13 1.97440998E-03
1.46520164E-14 -9.37124418E-16 6.32267733E-17 -1.07323535E-15 -4.90150012E-16
7.50802097E-06
Grdnt Energy R -1.199419679507750E+02
Grdnt NVar I 1
Grdnt IGetFC I 4
Internal Forces R N= 1
9.38752137E-07
Internal Force Constants R N= 1
2.08450849E-02
Mulliken Charges R N= 2
9.02459741E-01 -9.02459741E-01
Optimization MaxStp I 2
Optimization Job offset I 0
Optimization Num results per geometry I 2
Optimization Num geometry variables I 6
Opt point 1 Results for each geome R N= 2
-1.19941968E+02 0.00000000E+00
Opt point 1 Geometries R N= 6
-3.56577938E-01 4.06984081E-01 0.00000000E+00 -5.62030241E+00 4.06984081E-01
0.00000000E+00
Opt point 1 Gradient at each geome R N= 6
-9.38752214E-07 -4.66292372E-13 5.73752015E-13 9.38752059E-07 4.54057103E-13
-5.66341795E-13
Optimization Number of geometries I N= 1
1
ONIOM Charges I N= 16
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
ONIOM Multiplicities I N= 16
1 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
Atom Layers I N= 2
1 1
Atom Modifiers I N= 2
0 0
Force Field I 0
Atom Modified Types C N= 2

Int Atom Modified Types I N= 2
0 0
Link Atoms I N= 2
0 0
Atom Modified MM Charges R N= 2
0.00000000E+00 0.00000000E+00
Link Distances R N= 8
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
Cartesian Gradient R N= 6
-9.38752214E-07 -4.66292372E-13 5.73752015E-13 9.38752059E-07 4.54057103E-13
-5.66341795E-13
Cartesian Force Constants R N= 21
2.08450849E-02 3.11823414E-10 -2.79111223E-03 1.58592275E-09 -1.55124114E-09
-2.79111564E-03 -2.08450849E-02 -3.11823018E-10 -1.58592023E-09 2.08450849E-02
-3.11826421E-10 2.79111223E-03 1.55124144E-09 3.11826575E-10 -2.79111224E-03
-1.58591861E-09 1.55124144E-09 2.79111564E-03 1.58591910E-09 -1.55124169E-09
-2.79111564E-03
Dipole Moment R N= 3
4.96417130E+00 -2.91615621E-11 3.41929805E-11
Dipole Derivatives R N= 18
1.02897198E+00 -3.22056893E-08 5.21428369E-09 -6.09199627E-08 9.40335456E-01
1.23881184E-07 6.97026016E-08 1.22134662E-07 9.40335692E-01 -1.02897198E+00
3.22057002E-08 -5.21430006E-09 6.09200065E-08 -9.40335456E-01 -1.23881185E-07
-6.97026362E-08 -1.22134663E-07 -9.40335692E-01
Polarizability R N= 6
1.31446935E+01 -2.66706835E-10 8.49514495E+00 1.58488857E-08 -2.08924188E-09
8.49514509E+00
QEq coupling tensors R N= 12
1.78210059E-02 -1.64969955E-13 -8.91050297E-03 1.81141297E-13 2.86533552E-13
-8.91050297E-03 -1.79199881E-01 -7.86087947E-11 8.95999406E-02 8.16535694E-11
5.95242992E-11 8.95999406E-02
Gaussian Version C N= 2
ES64L-G09RevE.01

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: CDFT calculation

Please check this post to understand how to attach file://www.umsyar.com/wfnbbs/viewtopic.php?id=3

What I meant is copying out all Multiwfn output information from screen to a .txt file, so that I can make sure what information was actually outputted by Multiwfn, this is helpful to make clear the reason of the error.

Since your system contains Cs, I think the reason is that the basis set was not properly specified.

In order to clarify how to calculate CDFT quantities for a system containing Cs as clear as possible, an example is provided here:

The input file is CsF.xyz, whose content is

2 Generated by Multiwfn Cs -0.30744336 -0.16181230 0.00000000 F -3.23744336 -0.16181230 0.00000000

After boot up Multiwfn, input below command
100
16
1
B3LYP/def2SVP
[Press ENTER button directly]
y // Invoke Gaussian to directly calculate the just generated N.gjf, N-1.gjf and N+1.gjf

After calculation, you will obtain the N.wfn, N-1.wfn and N+1.wfn files.

All information outputted by Multiwfn is attached, please check:
out.txt

Mayukh

Member

Registered: 2020-02-15

Posts: 7

Re: CDFT calculation

Thanks for sharing your thoughts.
I have uploaded the output.txt
output.txt
Please recommend

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: CDFT calculation

6-31G** is only formally defined for the elements in the first four rows, it cannot be employed for Cs, this is why Gaussian crashes.
I highly recommend to use def2 series of basis set, it cover all elements from H to Rn.

Mayukh

Member

Registered: 2020-02-15

Posts: 7

Re: CDFT calculation

Thanks a lot for your informative response.
Is it anyway possible that for C H O N type of atoms I will use 6-31G** basis set along with for Cs I will use SDD basis set.
Is this privilege available in multiwfn?
Thanks in advance

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: CDFT calculation

You should simply modify the content of the generated N.gjf, N+1.gjf and N-1.gjf, and manually run them by Gaussian to obtain corresponding .wfn files.

Mayukh

Member

Registered: 2020-02-15

Posts: 7

Re: CDFT calculation

Thanks a lot!!
Is there a demo of that ?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: CDFT calculation

For example, you should manually modify content of N.gjf as follows (the coordinate should be the optimized geometry of neutral state):

# M062X/genecp out=wfn Title Card Required 0 1 Cs 0. 0. 0. F 0. 0. 2.5 Cs SDD **** F 6-31G* **** Cs SDD C:\N.wfn