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Thanks a lot
Thanks a lot!!
Is there a demo of that ?
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
Thanks for sharing your thoughts.
I have uploaded the output.txt
output.txt
Please recommend
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
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?
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