d8d9oh.ban_out
BAND 1
PRMULT
NCONF 2 2
N2 1
DEF EG2 = 4.3 UNITY
DEF EF2 = 4.1 UNITY
XMIX 2 2.0 -1.0
2 1 1 2 2 1 2
XHAM 2 1.0 1.66
4 1 1 1 2 2 1 2 2
TRAN 2 1 1 2 2
TRIADS
^1+ 1- 1- 0
Ground state energy Eg0= -4.543045998 ( 1 times)
Weight of configurations 1,2,3 in the ground state: .88504 .11496 .00000
Lowest few energies -4.54305 -2.53826 -1.38077 -.47921 .45871
1.92548 3.29917 3.42745 3.47071 3.48647 4.31789
energies and purities
-4.54305 .885 -2.53826 .909 -1.38077 .896 -.47921 .835 .45871 .864
1.92548 .808 3.29917 .000 3.42745 .016 3.47071 .028 3.48647 .034
4.31789 .115 4.94266 .002 5.00583 .000 5.36937 .067 5.53348 .097
5.60552 .126 5.75199 .150 5.86884 .169
TRANSFORMED MATRIX FOR TRIAD ( ^1+ 1- 1- ) (1* 11) DIM : 3 : 0 : 3 ACTOR MULTIPOLE
BRA/KET : -8.26768 -6.13747 -5.79891 -5.12854 -3.66757 -1.36867 -.98698
-4.54305: .084037 .023293 .097367 .000094 .000045 .000058 .000697
BRA/KET : -.71377 10.62109 12.98065 16.42435
-4.54305: .006472 .138605 .001686 .002108
Total intensity .35446
14 '10 .000 .000 .000 .000 ^1+ 1- 1- '
%Output of Ander , BANAUG7
%Eg= -4.5430 NDeg= 1 : 1stExE= -2.5383 Charc= .885 .115 .000
^1+ 1- 2- 0
Ground state energy Eg0= -4.543045998 ( 1 times)
Weight of configurations 1,2,3 in the ground state: .88504 .11496 .00000
Lowest few energies -4.54305 -2.53826 -1.38077 -.47921 .45871
1.92548 3.29917 3.42745 3.47071 3.48647 4.31789
energies and purities
-4.54305 .885 -2.53826 .909 -1.38077 .896 -.47921 .835 .45871 .864
1.92548 .808 3.29917 .000 3.42745 .016 3.47071 .028 3.48647 .034
4.31789 .115 4.94266 .002 5.00583 .000 5.36937 .067 5.53348 .097
5.60552 .126 5.75199 .150 5.86884 .169
TRANSFORMED MATRIX FOR TRIAD ( ^1+ 1- 2- ) (1* 10) DIM : 3 : 0 : 2 ACTOR MULTIPOLE
BRA/KET : -8.21252 -6.74157 -5.78924 -1.45187 -1.42789 -.99661 9.19665
-4.54305: .112431 .000209 .012539 .000017 .000032 .000557 .101233
BRA/KET : 11.37639 15.83500 16.25929
-4.54305: .008539 .000019 .000460
Total intensity .23604
10 '10 .000 .000 .000 .000 ^1+ 1- 2- '
%Output of Ander , BANAUG7
%Eg= -4.5430 NDeg= 1 : 1stExE= -2.5383 Charc= .885 .115 .000
^1+ 1- ^1- 0
Ground state energy Eg0= -4.543045998 ( 1 times)
Weight of configurations 1,2,3 in the ground state: .88504 .11496 .00000
Lowest few energies -4.54305 -2.53826 -1.38077 -.47921 .45871
1.92548 3.29917 3.42745 3.47071 3.48647 4.31789
energies and purities
-4.54305 .885 -2.53826 .909 -1.38077 .896 -.47921 .835 .45871 .864
1.92548 .808 3.29917 .000 3.42745 .016 3.47071 .028 3.48647 .034
4.31789 .115 4.94266 .002 5.00583 .000 5.36937 .067 5.53348 .097
5.60552 .126 5.75199 .150 5.86884 .169
TRANSFORMED MATRIX FOR TRIAD ( ^1+ 1- ^1- ) (1* 15) DIM : 3 : 0 : 3 ACTOR MULTIPOLE
BRA/KET : -8.32897 -8.09859 -6.46232 -5.36689 -4.29910 -1.46061 -1.36293
-4.54305: .059875 .247982 .012986 .004321 .015418 .000010 .000399
BRA/KET : -1.00842 -.89932 9.32171 11.47899 12.25204 15.83757 15.89861
-4.54305: .001018 .001396 .047248 .006854 .001625 .000029 .000005
BRA/KET : 16.29059
-4.54305: .000364
Total intensity .39953
16 '10 .000 .000 .000 .000 ^1+ 1- ^1- '
%Output of Ander , BANAUG7
%Eg= -4.5430 NDeg= 1 : 1stExE= -2.5383 Charc= .885 .115 .000
^1+ 1- ^0- 0
Ground state energy Eg0= -4.543045998 ( 1 times)
Weight of configurations 1,2,3 in the ground state: .88504 .11496 .00000
Lowest few energies -4.54305 -2.53826 -1.38077 -.47921 .45871
1.92548 3.29917 3.42745 3.47071 3.48647 4.31789
energies and purities
-4.54305 .885 -2.53826 .909 -1.38077 .896 -.47921 .835 .45871 .864
1.92548 .808 3.29917 .000 3.42745 .016 3.47071 .028 3.48647 .034
4.31789 .115 4.94266 .002 5.00583 .000 5.36937 .067 5.53348 .097
5.60552 .126 5.75199 .150 5.86884 .169
TRANSFORMED MATRIX FOR TRIAD ( ^1+ 1- ^0- ) (1* 6) DIM : 3 : 0 : 1 ACTOR MULTIPOLE
BRA/KET : -7.96677 -3.84148 -1.21240 -1.01139 12.48275 15.92436
-4.54305: .139277 .001005 .000030 .000549 .000127 .000007
Total intensity .14100
6 '10 .000 .000 .000 .000 ^1+ 1- ^0- '
%Output of Ander , BANAUG7
%Eg= -4.5430 NDeg= 1 : 1stExE= -2.5383 Charc= .885 .115 .000
FINISHED