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// SAPT2+ // | |
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<// | |
*** tstart() called on e2362 | |
*** at Wed Feb 8 21:51:13 2017 | |
==> Laplace Denominator <== | |
This system has an intrinsic R = (E_HUMO - E_LOMO)/(E_LUMO - E_HOMO) of 7.9100E+01. | |
A 9 point minimax quadrature with R of 8E+01 will be used for the denominator. | |
The worst-case Chebyshev norm for this quadrature rule is 2.5980E-07. | |
Quadrature rule read from file /cluster/apps/psi4/1.1a1/x86_64/share/psi4/quadratures/1_x/1_xk09_8E1. | |
SAPT2+ | |
Ed Hohenstein | |
6 June 2009 | |
Orbital Information | |
-------------------------- | |
NSO = 920 | |
NMO = 920 | |
NRI = 2880 | |
NOCC A = 81 | |
NOCC B = 81 | |
FOCC A = 20 | |
FOCC B = 20 | |
NVIR A = 839 | |
NVIR B = 839 | |
Estimated memory usage: 127060.6 MB | |
Natural Orbital Cutoff: 1.000E-06 | |
Disp(T3) Truncation: Yes | |
CCD (vv|vv) Truncation: Yes | |
MBPT T2 Truncation: Yes | |
Monomer A: 453 virtual orbitals dropped | |
Monomer B: 454 virtual orbitals dropped | |
Elst10,r = -0.001813678439 [Eh] | |
Ex1 = 0.002462397606 [Eh] | |
Ex2 = -0.002945208308 [Eh] | |
Ex3 = -0.002920359411 [Eh] | |
Ex4 = -0.000005710653 [Eh] | |
Ex5 = -0.000008983914 [Eh] | |
Ex6 = 0.000392497358 [Eh] | |
Exch10 (S^2) = 0.005991956374 [Eh] | |
Ex1 = -0.004924795212 [Eh] | |
Ex2 = -0.000024254967 [Eh] | |
Ex3 = -0.000017667700 [Eh] | |
Ex4 = 0.005899814054 [Eh] | |
Ex5 = 0.005849882865 [Eh] | |
Ex6 = -0.000006118314 [Eh] | |
Ex7 = -0.000006919365 [Eh] | |
Ex8 = 0.000004016846 [Eh] | |
Ex9 = -0.000778622000 [Eh] | |
Exch10 = 0.005995336206 [Eh] | |
Ind20,r (A<-B) = -0.000591416716 [Eh] | |
Ind20,r (B<-A) = -0.000601407217 [Eh] | |
Ind20,r = -0.001192823933 [Eh] | |
Exch-Ind20,r (A<-B) = 0.000579682205 [Eh] | |
Exch-Ind20,r (B<-A) = 0.000595006799 [Eh] | |
Exch-Ind20,r = 0.001174689004 [Eh] | |
Disp20 = -0.010620619664 [Eh] | |
Disp20 (NO) = -0.010211164400 [Eh] | |
Exch-Disp20 = 0.000431031805 [Eh] | |
Elst12_1 = 0.000697393820 [Eh] | |
Elst12_2 = -0.000765635556 [Eh] | |
Elst12_3 = -0.000277593641 [Eh] | |
Elst120,r = -0.000345835377 [Eh] | |
Elst12_1 = 0.000096167912 [Eh] | |
Elst12_2 = -0.000167448583 [Eh] | |
Elst12_3 = -0.000293285635 [Eh] | |
Elst102,r = -0.000364566307 [Eh] | |
Elst12,r = -0.000710401685 [Eh] | |
Exch11_1 = -0.000230447733 [Eh] | |
Exch11_2 = 0.000021238684 [Eh] | |
Exch11_3 = 0.000058632746 [Eh] | |
Exch11_4 = -0.000002606992 [Eh] | |
Exch110 = -0.000153183295 [Eh] | |
Exch11_1 = -0.000227219539 [Eh] | |
Exch11_2 = 0.000018101255 [Eh] | |
Exch11_3 = 0.000060869567 [Eh] | |
Exch11_4 = -0.000002675012 [Eh] | |
Exch101 = -0.000150923729 [Eh] | |
Exch11 = -0.000304107024 [Eh] | |
Exch111_1 = 0.000000738440 [Eh] | |
Exch111_2 = 0.000000425536 [Eh] | |
Exch111 = 0.000001163977 [Eh] | |
Exch11_1 = 0.000023953238 [Eh] | |
Exch11_2 = -0.000010958996 [Eh] | |
Exch11_3 = 0.000017385279 [Eh] | |
Exch11_4 = -0.000000010031 [Eh] | |
Exch120 K2u = 0.000030369490 [Eh] | |
Exch11_1 = 0.000024200064 [Eh] | |
Exch11_2 = -0.000011417819 [Eh] | |
Exch11_3 = 0.000017518632 [Eh] | |
Exch11_4 = 0.000000049766 [Eh] | |
Exch102 K2u = 0.000030350643 [Eh] | |
Exch12_k2f_1 = 0.000181909198 [Eh] | |
Exch12_k2f_2 = -0.000344742949 [Eh] | |
Exch12_k2f_3 = 0.000475902050 [Eh] | |
Exch12_k2f_4 = 0.000341621789 [Eh] | |
Exch12_k2f_5 = 0.000109502783 [Eh] | |
Exch12_k2f_6 = 0.000249737328 [Eh] | |
Exch12_k2f_7 = -0.000007761044 [Eh] | |
Exch120 K2f = 0.001006169154 [Eh] | |
Exch12_k2f_1 = 0.000186330529 [Eh] | |
Exch12_k2f_2 = -0.000359448051 [Eh] | |
Exch12_k2f_3 = 0.000495193074 [Eh] | |
Exch12_k2f_4 = 0.000354628521 [Eh] | |
Exch12_k2f_5 = 0.000112563099 [Eh] | |
Exch12_k2f_6 = 0.000257129564 [Eh] | |
Exch12_k2f_7 = -0.000006890434 [Eh] | |
Exch102 K2f = 0.001039506303 [Eh] | |
Exch12_k11u_1 = 0.000161266885 [Eh] | |
Exch12_k11u_2 = -0.000134080680 [Eh] | |
Exch12_k11u_3 = -0.000037456887 [Eh] |
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