# mp2/6-31++g(d) counterpoise=2
H2O + Na+ complex with BSSE
1,1 0,1 1,1
O 0.00001700 1.12828900 0.00000000 1
H -0.77740300 1.72775900 0.00000000 1
H 0.77707900 1.72822100 0.00000000 1
Na 0.00001700 -1.13475400 0.00000000 2
where green string contains charge and multiplicity
for the whole complex, H2O molecule and Na+ ion,
blue atoms are from H2O and
red atom in the Na+ ion.
(see gaussian help for details)
Output file: h2oNa_mp2.out (main fragments)
Entering Gaussian System, ...
...
Default route: MP2=Direct MaxDisk=2000MB
-------------------------------
# mp2/6-31++g(d) counterpoise=2
-------------------------------
1/38=1,62=2/1;
2/17=6,18=5,40=1/2;
1/38=1,53=5172,62=2/22;
3/5=1,6=6,7=1011,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9//6;
6/7=2,8=2,9=2,10=2/1;
1/53=4052,62=2,63=1/22;
3/5=7,6=11,7=1011,11=9,16=1,25=1,30=1,82=7/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9//6;
6/7=2,8=2,9=2,10=2/1;
1/53=3042,62=2,63=2/22;
3/5=7,6=11,7=1011,11=9,16=1,25=1,30=1,82=7/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9//6;
6/7=2,8=2,9=2,10=2/1;
1/53=2032,62=2,63=3/22;
3/5=7,6=11,7=1011,11=9,16=1,25=1,30=1,82=7/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9//6;
6/7=2,8=2,9=2,10=2/1;
1/53=1022,62=2,63=4/22;
3/5=7,6=11,7=1011,11=9,16=1,25=1,30=1,82=7/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9//6;
6/7=2,8=2,9=2,10=2/1;
1/53=5014,62=2,63=5/22;
99/5=1,9=1/99;
---------------------------
H2O + Na+ complex with BSSE
---------------------------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 1 in supermolecule
Charge = 0 Multiplicity = 1 in fragment 1.
Charge = 1 Multiplicity = 1 in fragment 2.
O 0.00002 1.12829 0.
H -0.7774 1.72776 0.
H 0.77708 1.72822 0.
Na 0.00002 -1.13475 0.
...
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000017 1.128289 0.000000
2 1 0 -0.777403 1.727759 0.000000
3 1 0 0.777079 1.728221 0.000000
4 11 0 0.000017 -1.134754 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 O 0.000000
2 H 0.981706 0.000000
3 H 0.981705 1.554482 0.000000
4 Na 2.263043 2.966203 2.966555 0.000000
Stoichiometry H2NaO(1+)
Framework group CS[SG(H2NaO)]
Deg. of freedom 5
Full point group CS
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000017 -1.128289 0.000000
2 1 0 -0.777403 -1.727759 0.000000
3 1 0 0.777079 -1.728221 0.000000
4 11 0 0.000017 1.134754 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 415.0406482 9.1096672 8.9140148
Standard basis: 6-31++G(d) (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 11 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
48 basis functions, 98 primitive gaussians, 48 cartesian basis functions
10 alpha electrons 10 beta electrons
nuclear repulsion energy 33.4670810559 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 48 RedAO= T NBF= 37 11
NBsUse= 48 1.00D-06 NBFU= 37 11
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 7.60D-03 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (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') (A') (A') (A') (A') (A") (A')
(A') (A') (A") (A") (A') (A') (A') (A')
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 1596656.
SCF Done: E(RHF) = -237.717079519 A.U. after 10 cycles
Convg = 0.3890D-08 -V/T = 2.0022
S**2 = 0.0000
ExpMin= 7.60D-03 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 7 48
NBasis= 48 NAE= 10 NBE= 10 NFC= 6 NFV= 0
NROrb= 42 NOA= 4 NOB= 4 NVA= 38 NVB= 38
Fully in-core method, ICMem= 7604160.
JobTyp=1 Pass 1 fully in-core, NPsUse= 1.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6868174144D-02 E2= -0.2506032064D-01
alpha-beta T2 = 0.3944641817D-01 E2= -0.1439137787D+00
beta-beta T2 = 0.6868174144D-02 E2= -0.2506032064D-01
ANorm= 0.1026246932D+01
E2 = -0.1940344200D+00 EUMP2 = -0.23791111393888D+03
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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') (A') (A') (A') (A') (A") (A')
(A') (A') (A") (A") (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -40.71870 -20.79160 -3.02702 -1.75006 -1.74968
Alpha occ. eigenvalues -- -1.74910 -1.55262 -0.91577 -0.81102 -0.71875
Alpha virt. eigenvalues -- -0.14803 -0.09387 -0.09310 -0.08969 -0.06112
Alpha virt. eigenvalues -- -0.04718 -0.04430 -0.04367 -0.03929 -0.03432
Alpha virt. eigenvalues -- 0.03730 0.06717 0.07167 0.10799 0.11320
Alpha virt. eigenvalues -- 0.15325 0.15527 0.18544 0.21024 0.26952
Alpha virt. eigenvalues -- 0.27505 0.29299 0.33128 0.43628 0.46704
Alpha virt. eigenvalues -- 0.55300 1.06664 1.13777 1.22653 1.28767
Alpha virt. eigenvalues -- 1.35338 1.49432 1.81310 1.88961 1.96504
Alpha virt. eigenvalues -- 2.40170 2.79488 4.08598
Condensed to atoms (all electrons):
1 2 3 4
1 O 8.586848 0.242468 0.242471 0.004852
2 H 0.242468 0.230360 -0.015984 -0.000215
3 H 0.242471 -0.015984 0.230307 -0.000208
4 Na 0.004852 -0.000215 -0.000208 10.005718
Mulliken atomic charges:
1
1 O -1.076639
2 H 0.543370
3 H 0.543415
4 Na 0.989853
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O 0.010147
2 H 0.000000
3 H 0.000000
4 Na 0.989853
Sum of Mulliken charges= 1.00000
Electronic spatial extent (au): = 122.2698
Charge= 1.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0006 Y= 2.4724 Z= 0.0000 Tot= 2.4724
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.7714 YY= 4.3288 ZZ= -10.5755
XY= 0.0003 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.4321 YY= 8.6682 ZZ= -6.2362
XY= 0.0003 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0014 YYY= 4.3304 ZZZ= 0.0000 XYY= 0.0013
XXY= -0.4247 XXZ= 0.0000 XZZ= 0.0000 YZZ= 5.6157
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.2067 YYYY= -46.7042 ZZZZ= -7.5787 XXXY= 0.0016
XXXZ= 0.0000 YYYX= -0.0050 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.8525 XXZZ= -2.6372 YYZZ= -16.7371
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001
N-N= 3.346708105592D+01 E-N=-6.319836588568D+02 KE= 2.371840076607D+02
Symmetry A' KE= 2.209619541334D+02
Symmetry A" KE= 1.622205352734D+01 Counterpoise: doing DCBS calculation for fragment 1 NewBq=T
Basis read from rwf: (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 11 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
48 basis functions, 98 primitive gaussians, 48 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.9650420056 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 48 RedAO= T NBF= 37 11
NBsUse= 48 1.00D-06 NBFU= 37 11
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 7.60D-03 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (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') (A') (A') (A') (A') (A") (A')
(A') (A') (A") (A") (A') (A') (A') (A') (A') (A")
(A') (A') (A')
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 1596656.
SCF Done: E(RHF) = -76.0172343225 A.U. after 10 cycles
Convg = 0.6922D-08 -V/T = 2.0048
S**2 = 0.0000
ExpMin= 7.60D-03 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 2 48
NBasis= 48 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 47 NOA= 4 NOB= 4 NVA= 43 NVB= 43
Fully in-core method, ICMem= 7605120.
JobTyp=1 Pass 1 fully in-core, NPsUse= 1.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7070160964D-02 E2= -0.2521548613D-01
alpha-beta T2 = 0.4075763703D-01 E2= -0.1454175398D+00
beta-beta T2 = 0.7070160964D-02 E2= -0.2521548613D-01
ANorm= 0.1027082255D+01
E2 = -0.1958485120D+00 EUMP2 = -0.76213082834562D+02
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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") (A') (A') (A') (A') (A") (A')
(A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
(A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.58664 -1.34451 -0.70931 -0.58082 -0.50731
Alpha virt. eigenvalues -- 0.01052 0.01799 0.01836 0.01948 0.06394
Alpha virt. eigenvalues -- 0.07550 0.08161 0.09011 0.09095 0.09849
Alpha virt. eigenvalues -- 0.22458 0.27907 0.29279 0.29986 0.31230
Alpha virt. eigenvalues -- 0.33726 0.36078 0.39253 0.39669 0.47845
Alpha virt. eigenvalues -- 0.63867 0.64533 0.67086 0.69194 0.77981
Alpha virt. eigenvalues -- 0.91673 1.25822 1.32131 1.43196 1.50776
Alpha virt. eigenvalues -- 1.55597 1.69566 2.02741 2.07466 2.11801
Alpha virt. eigenvalues -- 2.24159 2.61158 3.01022 4.29648 6.19936
Alpha virt. eigenvalues -- 6.20521 6.24889 61.68219
Condensed to atoms (all electrons):
1 2 3 4
1 O 8.721655 0.228548 0.228548 -0.123293
2 H 0.228548 0.305294 -0.026462 0.008537
3 H 0.228548 -0.026462 0.305271 0.008541
4 Na -0.123293 0.008537 0.008541 0.018942
Mulliken atomic charges:
1
1 O -1.055457
2 H 0.484083
3 H 0.484102
4 Na 0.087273
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O -0.087273
2 H 0.000000
3 H 0.000000
4 Na 0.087273
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 71.4370
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0007 Y= -2.2197 Z= 0.0000 Tot= 2.2197
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.1568 YY= -0.7497 ZZ= -7.7739
XY= 0.0002 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0700 YY= 3.4771 ZZ= -3.5471
XY= 0.0002 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0011 YYY= 11.6537 ZZZ= 0.0000 XYY= 0.0010
XXY= 3.6618 XXZ= 0.0000 XZZ= 0.0000 YZZ= 9.3119
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.1329 YYYY= -42.1729 ZZZZ= -7.1726 XXXY= 0.0016
XXXZ= 0.0000 YYYX= -0.0042 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.6244 XXZZ= -2.5223 YYZZ= -13.6448
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 8.965042005590D+00 E-N=-1.981578218227D+02 KE= 7.565046734275D+01
Symmetry A' KE= 7.118103675955D+01
Symmetry A" KE= 4.469430583200D+00 Counterpoise: doing DCBS calculation for fragment 2 NewBq=T
Basis read from rwf: (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 11 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
48 basis functions, 98 primitive gaussians, 48 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 48 RedAO= T NBF= 37 11
NBsUse= 48 1.00D-06 NBFU= 37 11
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 7.60D-03 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (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') (A') (A') (A') (A") (A') (A')
(A') (A') (A') (A") (A") (A') (A') (A') (A') (A")
(A') (A') (A')
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 1596656.
SCF Done: E(RHF) = -161.659346199 A.U. after 6 cycles
Convg = 0.1374D-08 -V/T = 2.0012
S**2 = 0.0000
Range of M.O.s used for correlation: 6 48
NBasis= 48 NAE= 5 NBE= 5 NFC= 5 NFV= 0
NROrb= 43 NOA= 0 NOB= 0 NVA= 43 NVB= 43
*** There is no correlation energy for this system ***
Not enough disk for semidirect, minimum=************
Fully in-core method, ICMem= 7596864.
No occupied orbitals for this spin space.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = 0.0000000000D+00 EUMP2 = -0.16165934619852D+03
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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') (A') (A') (A') (A") (A') (A')
(A') (A') (A') (A") (A") (A') (A') (A') (A') (A")
(A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -40.78019 -3.08446 -1.80690 -1.80686 -1.80685
Alpha virt. eigenvalues -- -0.18200 -0.10941 -0.10940 -0.10940 -0.06989
Alpha virt. eigenvalues -- -0.04976 -0.04975 -0.04975 -0.03960 -0.02748
Alpha virt. eigenvalues -- 0.01649 0.03964 0.04081 0.04727 0.05655
Alpha virt. eigenvalues -- 0.10698 0.11156 0.21517 0.23462 0.23940
Alpha virt. eigenvalues -- 0.30201 0.30440 0.34967 0.45829 0.45865
Alpha virt. eigenvalues -- 0.48871 0.59332 0.68931 0.79722 0.85451
Alpha virt. eigenvalues -- 2.18207 2.27726 2.37825 2.57627 2.61790
Alpha virt. eigenvalues -- 2.71725 3.36073 3.85234 4.35487 5.23742
Alpha virt. eigenvalues -- 5.36757 5.41729 38.04815
Condensed to atoms (all electrons):
1 2 3 4
1 O 0.000115 -0.000012 -0.000012 0.002484
2 H -0.000012 0.000008 0.000001 -0.000136
3 H -0.000012 0.000001 0.000008 -0.000136
4 Na 0.002484 -0.000136 -0.000136 9.995489
Mulliken atomic charges:
1
1 O -0.002575
2 H 0.000139
3 H 0.000139
4 Na 1.002298
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O -0.002298
2 H 0.000000
3 H 0.000000
4 Na 1.002298
Sum of Mulliken charges= 1.00000
Electronic spatial extent (au): = 52.4453
Charge= 1.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 5.4483 Z= 0.0000 Tot= 5.4483
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.8952 YY= 3.2839 ZZ= -2.8953
XY= 0.0001 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.0597 YY= 4.1195 ZZ= -2.0598
XY= 0.0001 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0001 YYY= -2.8492 ZZZ= 0.0000 XYY= 0.0001
XXY= -3.2859 XXZ= 0.0000 XZZ= 0.0000 YZZ= -3.2860
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -0.8773 YYYY= -15.3071 ZZZZ= -0.8775 XXXY= -0.0002
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.0220 XXZZ= -0.2925 YYZZ= -4.0220
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001
N-N= 0.000000000000D+00 E-N=-3.862187199198D+02 KE= 1.614705306648D+02
Symmetry A' KE= 1.497178174704D+02
Symmetry A" KE= 1.175271319439D+01 Counterpoise: doing MCBS calculation for fragment 1
Basis read from rwf: (6D, 7F)
There are 20 symmetry adapted basis functions of A' symmetry.
There are 5 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
25 basis functions, 42 primitive gaussians, 25 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.9650420056 Hartrees.
NAtoms= 4 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF= 20 5
NBsUse= 25 1.00D-06 NBFU= 20 5
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (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')
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 901377.
SCF Done: E(RHF) = -76.0156035652 A.U. after 11 cycles
Convg = 0.1309D-08 -V/T = 2.0047
S**2 = 0.0000
ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 2 25
NBasis= 25 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 24 NOA= 4 NOB= 4 NVA= 20 NVB= 20
Fully in-core method, ICMem= 6142039.
JobTyp=1 Pass 1 fully in-core, NPsUse= 1.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6934211462D-02 E2= -0.2495874132D-01
alpha-beta T2 = 0.4031760637D-01 E2= -0.1444124625D+00
beta-beta T2 = 0.6934211462D-02 E2= -0.2495874132D-01
ANorm= 0.1026735618D+01
E2 = -0.1943299452D+00 EUMP2 = -0.76209933510410D+02
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.58579 -1.34489 -0.70964 -0.58011 -0.50750
Alpha virt. eigenvalues -- 0.04126 0.07186 0.24122 0.25294 0.27768
Alpha virt. eigenvalues -- 0.31485 0.34703 0.39977 1.21256 1.31136
Alpha virt. eigenvalues -- 1.40466 1.42347 1.48233 1.63092 2.01376
Alpha virt. eigenvalues -- 2.02462 2.05803 2.60306 2.98401 4.20831
Condensed to atoms (all electrons):
1 2 3
1 O 8.469629 0.241520 0.241520
2 H 0.241520 0.320781 -0.038635
3 H 0.241520 -0.038635 0.320780
Mulliken atomic charges:
1
1 O -0.952669
2 H 0.476334
3 H 0.476335
4 Na 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
2 H 0.000000
3 H 0.000000
4 Na 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 71.1936
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0007 Y= -2.3400 Z= 0.0000 Tot= 2.3400
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.1611 YY= -0.4577 ZZ= -7.7343
XY= 0.0003 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0434 YY= 3.6600 ZZ= -3.6166
XY= 0.0003 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0011 YYY= 10.9829 ZZZ= 0.0000 XYY= 0.0009
XXY= 3.6500 XXZ= 0.0000 XZZ= 0.0000 YZZ= 9.1931
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.0072 YYYY= -39.7034 ZZZZ= -6.8915 XXXY= 0.0016
XXXZ= 0.0000 YYYX= -0.0039 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.4902 XXZZ= -2.4491 YYZZ= -13.3295
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 8.965042005590D+00 E-N=-1.981649259185D+02 KE= 7.565951172763D+01
Symmetry A' KE= 7.118588192494D+01
Symmetry A" KE= 4.473629802697D+00 Counterpoise: doing MCBS calculation for fragment 2
Basis read from rwf: (6D, 7F)
There are 17 symmetry adapted basis functions of A' symmetry.
There are 6 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
23 basis functions, 56 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
NAtoms= 4 NActive= 1 NUniq= 1 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 23 RedAO= T NBF= 17 6
NBsUse= 23 1.00D-06 NBFU= 17 6
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 7.60D-03 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A") (A')
Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
(A') (A') (A') (A") (A") (A') (A') (A')
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 884384.
SCF Done: E(RHF) = -161.659289462 A.U. after 5 cycles
Convg = 0.7681D-08 -V/T = 2.0011
S**2 = 0.0000
Range of M.O.s used for correlation: 6 23
NBasis= 23 NAE= 5 NBE= 5 NFC= 5 NFV= 0
NROrb= 18 NOA= 0 NOB= 0 NVA= 18 NVB= 18
*** There is no correlation energy for this system ***
Not enough disk for semidirect, minimum=************
Fully in-core method, ICMem= 6109460.
No occupied orbitals for this spin space.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = 0.0000000000D+00 EUMP2 = -0.16165928946173D+03
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A") (A')
Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A') (A") (A') (A") (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -40.78026 -3.08460 -1.80696 -1.80696 -1.80696
Alpha virt. eigenvalues -- -0.18200 -0.10940 -0.10940 -0.10940 -0.06982
Alpha virt. eigenvalues -- -0.04975 -0.04975 -0.04975 0.03058 0.05061
Alpha virt. eigenvalues -- 0.05061 0.05061 0.23942 0.23942 0.23942
Alpha virt. eigenvalues -- 0.23942 0.23942 0.44387
Condensed to atoms (all electrons):
1
1 Na 10.000000
Mulliken atomic charges:
1
1 O 0.000000
2 H 0.000000
3 H 0.000000
4 Na 1.000000
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
2 H 0.000000
3 H 0.000000
4 Na 1.000000
Sum of Mulliken charges= 1.00000
Electronic spatial extent (au): = 52.4422
Charge= 1.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= 5.4505 Z= 0.0000 Tot= 5.4505
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.8958 YY= 3.2892 ZZ= -2.8958
XY= 0.0001 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.0616 YY= 4.1233 ZZ= -2.0616
XY= 0.0001 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0001 YYY= -2.8395 ZZZ= 0.0000 XYY= 0.0001
XXY= -3.2860 XXZ= 0.0000 XZZ= 0.0000 YZZ= -3.2860
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -0.8782 YYYY= -15.2867 ZZZZ= -0.8782 XXXY= -0.0002
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.0215 XXZZ= -0.2927 YYZZ= -4.0215
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001
N-N= 0.000000000000D+00 E-N=-3.862243664087D+02 KE= 1.614772533138D+02
Symmetry A' KE= 1.497247013387D+02
Symmetry A" KE= 1.175255197519D+01 Counterpoise: corrected energy = -237.907907877938
Counterpoise: BSSE energy = 0.003206060946
1\1\GINC-S7\SP\RMP2-FC\6-31++G(d)\H2Na1O1(1+)\TIMN\28-Jul-2011\0\\# mp
2/6-31++g(d) counterpoise=2\\H2O + Na+ complex with BSSE\\1,1\O,0,0.00
0017,1.128289,0.\H,0,-0.777403,1.727759,0.\H,0,0.777079,1.728221,0.\Na
,0,0.000017,-1.134754,0.\\Version=EM64T-G03RevE.01\State=1-A'\HF=-161.
6592895\MP2=-161.6592895\RMSD=7.681e-09\Thermal=0.\PG=CS [SG(H2Na1O1)]
\\@
IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE
ON A SUBJECT UNTIL HE WRITES UPON IT.
-- CICERO
Job cpu time: 0 days 0 hours 0 minutes 10.5 seconds.
File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1
Normal termination of Gaussian 03 at Thu Jul 28 16:06:49 2011.
Analysis
BSSE-corrected Stabilization energy SE is obtained as
SE = EA+BDCBS - EADCBS - EBDCBS =
EA+BCP - EAMCBS - EBMCBS
EA+BDCBS = -0.23791111393888D+03
EADCBS = -0.76213082834562D+02
EBDCBS = -0.16165934619852D+03
EAMCBS = -0.76209933510410D+02
EBMCBS = -0.16165928946173D+03
EA+BCP = -237.907907877938
ΔEBSSE = 0.003206060946
where
A = H2O, B = Na+
EGView output
This is EGview (version 09.07.2011) Copyright (c) Tymofii Nikolaienko, 2011
Cite this software as
EGview (version 09.07.2011), T.Yu.Nikolaienko, http://timn.ho.ua/ccs
Log file created: C:\EG_res.txt
---------------------------------
File: C:\h2oNA_mp2.zip
Optimized geometry loaded
E(Counterpoise: corrected energy)= -237,9079079 Hartree
BSSE data have been found:
BSSE correction: 2,01183 kcal/mole
BSSE-corrected Stabilization energy: -24,27515 kcal/mole