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***********************************************
Programme PROPRIETES du SASS
***********************************************
DEBUG VersionT
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>>> Method sas+s
>>> Ouverture des fichiers
propo : cuo.propout
bdet : cuo.bdet
sass : cuo.sass
resta : cuo.restart
ref0 : cuo.ref0
1 : 10 01
>>> Generation of all determinants
Ref0: 1 Couches fermees : 0 - 00 00 Ref0: 1 Couches ouvertes: 2 - 11 00
Nbre de conf d'espace unique : 1
Ref0 irr: 1 Couches fermees : 0 - 00 Ref0 irr: 1 Couches ouvertes: 2 - 11
Nbre de det Ref0 final : 2
--------------------------------------------
Entree dans diag_S2 pour les etats :
01 10
10 01
Matrix to be diagonalised
1.000000 1.000000
1.000000 1.000000
Valeurs pp de S2
0.000000000000 2.000000000000
Nbre de conf S, Sz 1
-0.707107
0.707107
--------------------------------------------
Ref0 finaux
1 : 01 10
2 : 10 01
Nbre de det Ref1 (debug) : 12
Nbre de det Ref1 CAS -> CAS : 2
Nbre de det Ref1 ligo-> CAS : 8
Nbre de det Ref1 CAS -> ligv: 0
Nbre de det Ref1 ligo-> ligv tot: 0
Ref1 Cas -> Cas : 1 -> 2
===
Active determinant list R_-2
Contains 1 determinants
0 2 -2
1 0 0
===
Active determinant list R_-1
Contains 4 determinants
1 -1 3 -3
2 2 0 0
===
Active determinant list R_0
Contains 6 determinants
0 2 -2 4 -4
4 1 1 0 0
===
Active determinant list R_1
Contains 4 determinants
1 -1 3 -3
2 2 0 0
===
Active determinant list R_2
Contains 1 determinants
0 2 -2
1 0 0
>>> Generation of D0
Estimated nb of det. 6
Nb of determinants in D 0 = 4
>>> Determinant block D0 generated in 0.00 second(s)
>>> Generation of D1
Estimated nb of det. 192
Nb of determinants in D 1 = 80
>>> Determinant block D1 generated in 0.00 second(s)
>>> Generation of D2
Estimated nb of det. 0
Nb of determinants in D 2 = 0
>>> Determinant block D2 generated in 0.00 second(s)
>>> Generation of D11
Estimated nb of det. 16
Nb of determinants in D 11 = 8
>>> Determinant block D11 generated in 0.00 second(s)
>>> Generation of D12
Estimated nb of det. 512
Nb of determinants in D 12 = 80
>>> Determinant block D12 generated in 0.00 second(s)
>>> Generation of D-11
Estimated nb of det. 32
Nb of determinants in D-11 = 16
>>> Determinant block D-11 generated in 0.00 second(s)
>>> Generation of D-12
Estimated nb of det. 0
Nb of determinants in D-12 = 0
>>> Determinant block D-12 generated in 0.00 second(s)
>>> Generation of D20
Estimated nb of det. 16
Nb of determinants in D 20 = 4
>>> Determinant block D20 generated in 0.00 second(s)
>>> Generation of D-20
Estimated nb of det. 0
Nb of determinants in D-20 = 0
>>> Determinant block D-20 generated in 0.00 second(s)
Total Nb of determinant 192
>>>Determinants generated in 6.9499999999999987E-004 second(s)
>>> Reading determinants in file bdet
>>> Reading vectors from file restart
Vectors read from file
Nbre of vectors read = 2
Nbre of determinants = 192
Nbre of converged vectors = 2
Last iteration = 17
Nuclear potential energy = -457.08617410062368
Core electrons energy = -4.2039726260611650
>>> Vectors projection on active space
Vect 1 2
Ener -462.54534104 -462.54527238
Pcas 0.99996787 0.99996130
01 10 -0.70709542 -0.08762904
10 01 0.70709542 -0.08762904
01 01 0.00000000 -0.69460380
10 10 -0.00000000 0.70861072
>>> Active space projection in CPU time 0.00s, Wall time 0.00 s
>>> Total WFs
1 01 10 -> -0.707095422662 -0.087629043583
2 10 01 -> 0.707095422662 -0.087629043582
3 01 01 -> 0.000000000000 -0.694603803795
4 10 10 -> -0.000000000000 0.708610720540
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5 01 10 41u -> 45u 0.000067829689 0.000475546283
6 10 01 41u -> 45u 0.000026280288 -0.000359151569
7 01 01 41u -> 45u 0.000475241964 0.000051261659
8 10 10 41u -> 45u -0.000371144938 0.000017459385
9 01 10 42u -> 45u 0.000004699863 0.000246955692
10 10 01 42u -> 45u -0.000000178858 -0.000327632382
11 01 01 42u -> 45u 0.000284944902 0.000006654830
12 10 10 42u -> 45u -0.000298366206 0.000001946961
13 00 11 41d -> 45u -0.000945193770 -0.000834698827
14 00 11 42d -> 45u -0.000277860826 -0.000574590329
15 01 10 41u -> 46u -0.000213674434 -0.000145436873
16 10 01 41u -> 46u -0.000254389953 -0.000004339865
17 01 01 41u -> 46u -0.000086636855 -0.000067841519
18 10 10 41u -> 46u -0.000009441959 -0.000150740477
19 01 10 42u -> 46u -0.000014439248 -0.000733005614
20 10 01 42u -> 46u 0.000028756843 0.001067080286
21 01 01 42u -> 46u -0.000825056891 0.000039853625
22 10 10 42u -> 46u 0.001024579646 0.000145384109
23 00 11 41d -> 46u 0.000480681512 0.000141096975
24 00 11 42d -> 46u 0.000926701253 0.001800087742
25 01 10 41u -> 47u -0.000104625341 0.000067136889
26 10 01 41u -> 47u -0.000108076608 0.000073883417
27 01 01 41u -> 47u 0.000054656599 -0.000102057715
28 10 10 41u -> 47u 0.000021880236 -0.000087843632
29 01 10 42u -> 47u 0.000045446849 0.000334894807
30 10 01 42u -> 47u 0.000004034187 -0.000394833337
31 01 01 42u -> 47u 0.000385443101 0.000021835676
32 10 10 42u -> 47u -0.000355935728 -0.000016778192
33 00 11 41d -> 47u -0.000164048708 0.000006746190
34 00 11 42d -> 47u -0.000349071953 -0.000729731243
35 01 10 41u -> 48u -0.000198316262 0.000000074731
36 10 01 41u -> 48u -0.000205626767 0.000051235041
37 01 01 41u -> 48u 0.000040736279 -0.000119560542
38 10 10 41u -> 48u 0.000037295114 -0.000130678457
39 01 10 42u -> 48u 0.000056058023 -0.000105194843
40 10 01 42u -> 48u -0.000002920225 0.000091977174
41 01 01 42u -> 48u -0.000056985818 -0.000036182830
42 10 10 42u -> 48u 0.000150991546 -0.000088077632
43 00 11 41d -> 48u -0.000133521281 0.000051160104
44 00 11 42d -> 48u 0.000418965071 0.000197170565
45 11 00 41u -> 45d -0.000945193770 0.000834698827
46 11 00 42u -> 45d -0.000277860826 0.000574590329
47 01 10 41d -> 45d -0.000026280288 -0.000359151569
48 10 01 41d -> 45d -0.000067829689 0.000475546283
49 01 01 41d -> 45d -0.000475241964 0.000051261659
50 10 10 41d -> 45d 0.000371144938 0.000017459385
51 01 10 42d -> 45d 0.000000178858 -0.000327632382
52 10 01 42d -> 45d -0.000004699863 0.000246955692
53 01 01 42d -> 45d -0.000284944902 0.000006654830
54 10 10 42d -> 45d 0.000298366206 0.000001946961
55 11 00 41u -> 46d 0.000480681512 -0.000141096975
56 11 00 42u -> 46d 0.000926701253 -0.001800087742
57 01 10 41d -> 46d 0.000254389953 -0.000004339865
58 10 01 41d -> 46d 0.000213674434 -0.000145436873
59 01 01 41d -> 46d 0.000086636855 -0.000067841519
60 10 10 41d -> 46d 0.000009441959 -0.000150740477
61 01 10 42d -> 46d -0.000028756843 0.001067080286
62 10 01 42d -> 46d 0.000014439248 -0.000733005614
63 01 01 42d -> 46d 0.000825056891 0.000039853625
64 10 10 42d -> 46d -0.001024579646 0.000145384109
65 11 00 41u -> 47d -0.000164048708 -0.000006746190
66 11 00 42u -> 47d -0.000349071953 0.000729731243
67 01 10 41d -> 47d 0.000108076608 0.000073883417
68 10 01 41d -> 47d 0.000104625341 0.000067136889
69 01 01 41d -> 47d -0.000054656599 -0.000102057715
70 10 10 41d -> 47d -0.000021880236 -0.000087843632
71 01 10 42d -> 47d -0.000004034187 -0.000394833337
72 10 01 42d -> 47d -0.000045446849 0.000334894807
73 01 01 42d -> 47d -0.000385443101 0.000021835676
74 10 10 42d -> 47d 0.000355935728 -0.000016778192
75 11 00 41u -> 48d -0.000133521281 -0.000051160104
76 11 00 42u -> 48d 0.000418965071 -0.000197170565
77 01 10 41d -> 48d 0.000205626767 0.000051235041
78 10 01 41d -> 48d 0.000198316262 0.000000074731
79 01 01 41d -> 48d -0.000040736279 -0.000119560542
80 10 10 41d -> 48d -0.000037295114 -0.000130678457
81 01 10 42d -> 48d 0.000002920225 0.000091977174
82 10 01 42d -> 48d -0.000056058023 -0.000105194843
83 01 01 42d -> 48d 0.000056985818 -0.000036182830
84 10 10 42d -> 48d -0.000150991546 -0.000088077632
85 11 10 41u -> -0.000018556013 -0.000220628484
86 11 01 41u -> 0.000088859574 0.000080559183
87 11 10 42u -> 0.000069600946 0.000299210442
88 11 01 42u -> 0.000025007361 0.000115543502
89 10 11 41d -> -0.000018556013 0.000220628484
90 01 11 41d -> 0.000088859574 -0.000080559183
91 10 11 42d -> 0.000069600946 -0.000299210442
92 01 11 42d -> 0.000025007361 -0.000115543502
93 11 10 41u 42u -> 45u -0.000167089142 -0.000271979939
94 11 01 41u 42u -> 45u -0.000252618190 -0.000135351685
95 10 11 41u 41d -> 45u -0.000229904044 -0.001289364204
96 01 11 41u 41d -> 45u 0.001326162147 0.000402132816
97 10 11 41u 42d -> 45u -0.000474555426 0.000224186734
98 01 11 41u 42d -> 45u -0.000173078936 0.000431367615
99 10 11 42u 41d -> 45u -0.000299545254 -0.000047793221
100 01 11 42u 41d -> 45u 0.000081183509 0.000296015917
101 10 11 42u 42d -> 45u -0.000187663270 -0.000053133045
102 01 11 42u 42d -> 45u 0.000082679717 0.000200376853
103 11 10 41u 42u -> 46u -0.000861015241 -0.000480523634
104 11 01 41u 42u -> 46u -0.000376688360 -0.000796500757
105 10 11 41u 41d -> 46u -0.000122119337 -0.001538112512
106 01 11 41u 41d -> 46u 0.001564081746 0.000313773296
107 10 11 41u 42d -> 46u -0.000430873659 0.000549815210
108 01 11 41u 42d -> 46u -0.000465605049 0.000392691202
109 10 11 42u 41d -> 46u 0.000395590474 0.000069291738
110 01 11 42u 41d -> 46u -0.000124237167 -0.000403809366
111 10 11 42u 42d -> 46u -0.000222003819 0.000037040758
112 01 11 42u 42d -> 46u -0.000027905461 0.000194379234
113 11 10 41u 42u -> 47u 0.000092223807 0.000318847158
114 11 01 41u 42u -> 47u 0.000307660625 0.000051973672
115 10 11 41u 41d -> 47u 0.000179147172 -0.000276202556
116 01 11 41u 41d -> 47u 0.000257441958 -0.000135871335
117 10 11 41u 42d -> 47u -0.000345091925 -0.000013464384
118 01 11 41u 42d -> 47u 0.000052637350 0.000331146408
119 10 11 42u 41d -> 47u -0.000430238637 0.000305382832
120 01 11 42u 41d -> 47u -0.000253962332 0.000383120115
121 10 11 42u 42d -> 47u 0.000201973835 -0.000063415766
122 01 11 42u 42d -> 47u 0.000044298847 -0.000185375452
123 11 10 41u 42u -> 48u 0.000307471576 0.000705500597
124 11 01 41u 42u -> 48u 0.000669629342 0.000214642011
125 10 11 41u 41d -> 48u 0.000158924466 -0.000640459333
126 01 11 41u 41d -> 48u 0.000629862102 -0.000080613646
127 10 11 41u 42d -> 48u -0.000175078636 0.000571381022
128 01 11 41u 42d -> 48u -0.000536430050 0.000112099232
129 10 11 42u 41d -> 48u -0.000494328959 0.001276881658
130 01 11 42u 41d -> 48u -0.001219205986 0.000326741268
131 10 11 42u 42d -> 48u 0.000603127847 -0.000729318706
132 01 11 42u 42d -> 48u 0.000638726928 -0.000519627046
133 11 10 41u 41d -> 45d 0.000229904044 -0.001289364204
134 11 01 41u 41d -> 45d -0.001326162147 0.000402132816
135 11 10 41u 42d -> 45d 0.000299545254 -0.000047793221
136 11 01 41u 42d -> 45d -0.000081183509 0.000296015917
137 11 10 42u 41d -> 45d 0.000474555426 0.000224186734
138 11 01 42u 41d -> 45d 0.000173078936 0.000431367615
139 11 10 42u 42d -> 45d 0.000187663270 -0.000053133045
140 11 01 42u 42d -> 45d -0.000082679717 0.000200376853
141 10 11 41d 42d -> 45d -0.000167089142 0.000271979939
142 01 11 41d 42d -> 45d -0.000252618190 0.000135351685
143 11 10 41u 41d -> 46d 0.000122119337 -0.001538112512
144 11 01 41u 41d -> 46d -0.001564081746 0.000313773296
145 11 10 41u 42d -> 46d -0.000395590474 0.000069291738
146 11 01 41u 42d -> 46d 0.000124237167 -0.000403809366
147 11 10 42u 41d -> 46d 0.000430873659 0.000549815210
148 11 01 42u 41d -> 46d 0.000465605049 0.000392691202
149 11 10 42u 42d -> 46d 0.000222003819 0.000037040758
150 11 01 42u 42d -> 46d 0.000027905461 0.000194379234
151 10 11 41d 42d -> 46d -0.000861015241 0.000480523634
152 01 11 41d 42d -> 46d -0.000376688360 0.000796500757
153 11 10 41u 41d -> 47d -0.000179147172 -0.000276202556
154 11 01 41u 41d -> 47d -0.000257441958 -0.000135871335
155 11 10 41u 42d -> 47d 0.000430238637 0.000305382832
156 11 01 41u 42d -> 47d 0.000253962332 0.000383120115
157 11 10 42u 41d -> 47d 0.000345091925 -0.000013464384
158 11 01 42u 41d -> 47d -0.000052637350 0.000331146408
159 11 10 42u 42d -> 47d -0.000201973835 -0.000063415766
160 11 01 42u 42d -> 47d -0.000044298847 -0.000185375452
161 10 11 41d 42d -> 47d 0.000092223807 -0.000318847158
162 01 11 41d 42d -> 47d 0.000307660625 -0.000051973672
163 11 10 41u 41d -> 48d -0.000158924466 -0.000640459333
164 11 01 41u 41d -> 48d -0.000629862102 -0.000080613646
165 11 10 41u 42d -> 48d 0.000494328959 0.001276881658
166 11 01 41u 42d -> 48d 0.001219205986 0.000326741268
167 11 10 42u 41d -> 48d 0.000175078636 0.000571381022
168 11 01 42u 41d -> 48d 0.000536430050 0.000112099232
169 11 10 42u 42d -> 48d -0.000603127847 -0.000729318706
170 11 01 42u 42d -> 48d -0.000638726928 -0.000519627046
171 10 11 41d 42d -> 48d 0.000307471576 -0.000705500597
172 01 11 41d 42d -> 48d 0.000669629342 -0.000214642011
173 00 01 -> 45u -0.000007203964 0.000059303491
174 00 10 -> 45u -0.000019755149 -0.000027857062
175 00 01 -> 46u -0.000006966187 0.000231573776
176 00 10 -> 46u -0.000014552720 0.000005996020
177 00 01 -> 47u 0.000003898257 0.000088141991
178 00 10 -> 47u -0.000002529804 0.000000324642
179 00 01 -> 48u -0.000001166661 0.000165142624
180 00 10 -> 48u -0.000011324849 0.000145709417
181 01 00 -> 45d -0.000007203964 -0.000059303491
182 10 00 -> 45d -0.000019755149 0.000027857062
183 01 00 -> 46d -0.000006966187 -0.000231573776
184 10 00 -> 46d -0.000014552720 -0.000005996020
185 01 00 -> 47d 0.000003898257 -0.000088141991
186 10 00 -> 47d -0.000002529804 -0.000000324642
187 01 00 -> 48d -0.000001166661 -0.000165142624
188 10 00 -> 48d -0.000011324849 -0.000145709417
190 11 11 41u 42d -> -0.000415718785 0.000342561613
191 11 11 42u 41d -> 0.000415718785 0.000342561613
327
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192 11 11 42u 42d -> -0.000000000000 0.000087661482
>>> One particule density matrix
Dens total : non zero terms
1 1 2.0000000000000000 2.0000000000000000
2 2 2.0000000000000000 2.0000000000000000
3 3 2.0000000000000000 2.0000000000000000
4 4 2.0000000000000000 2.0000000000000000
5 5 2.0000000000000000 2.0000000000000000
6 6 2.0000000000000000 2.0000000000000000
7 7 2.0000000000000000 2.0000000000000000
8 8 2.0000000000000000 2.0000000000000000
9 9 2.0000000000000000 2.0000000000000000
10 10 2.0000000000000000 2.0000000000000000
11 11 2.0000000000000000 2.0000000000000000
12 12 2.0000000000000000 2.0000000000000000
13 13 2.0000000000000000 2.0000000000000000
14 14 2.0000000000000000 2.0000000000000000
15 15 2.0000000000000000 2.0000000000000000
16 16 2.0000000000000000 2.0000000000000000
17 17 2.0000000000000000 2.0000000000000000
18 18 2.0000000000000000 2.0000000000000000
19 19 2.0000000000000000 2.0000000000000000
20 20 2.0000000000000000 2.0000000000000000
21 21 2.0000000000000000 2.0000000000000000
22 22 2.0000000000000000 2.0000000000000000
23 23 2.0000000000000000 2.0000000000000000
24 24 2.0000000000000000 2.0000000000000000
25 25 2.0000000000000000 2.0000000000000000
26 26 2.0000000000000000 2.0000000000000000
27 27 2.0000000000000000 2.0000000000000000
28 28 2.0000000000000000 2.0000000000000000
29 29 2.0000000000000000 2.0000000000000000
30 30 2.0000000000000000 2.0000000000000000
31 31 2.0000000000000000 2.0000000000000000
32 32 2.0000000000000000 2.0000000000000000
33 33 2.0000000000000000 2.0000000000000000
34 34 2.0000000000000000 2.0000000000000000
35 35 2.0000000000000000 2.0000000000000000
36 36 2.0000000000000000 2.0000000000000000
37 37 2.0000000000000000 2.0000000000000000
38 38 2.0000000000000000 2.0000000000000000
39 39 2.0000000000000000 2.0000000000000000
40 40 2.0000000000000000 2.0000000000000000
44 41 0.0001245062842595 -0.0003257189565053
45 41 0.0000586251748654 0.0000679299965837
46 41 0.0000575189751203 0.0000947577379160
47 41 0.0000048588256912 0.0000073951097696
48 41 0.0000102073164813 0.0000282640123838
43 42 -0.0000999540774234 -0.0002119253382988
44 42 -0.0000354118653283 -0.0004038697131106
45 42 -0.0000068571917722 0.0000074720804536
46 42 0.0000610534477519 0.0000920720781996
47 42 -0.0000586154980217 -0.0000433218566315
48 42 -0.0000835965223620 -0.0000708995101305
43 43 1.0000063538256643 1.0196733838421690
44 43 0.0000032990943402 -0.0024527625600157
45 43 0.0000100696245309 0.0000502540473119
48 43 0.0000023003952979 -0.0001781542152590
41 44 0.0001245062842595 -0.0003257189565053
42 44 -0.0000354118653283 -0.0004038697131106
43 44 0.0000032990943402 -0.0024527625600157
44 44 1.0000156979897568 0.9803516359440565
46 44 -0.0000198605970952 0.0003261387147731
47 44 -0.0000036256688289 0.0001235922694692
48 44 -0.0000162666537392 0.0002575829515648
41 45 0.0000586251748654 0.0000679299965837
42 45 -0.0000068571917722 0.0000074720804536
44 45 -0.0000279508187424 0.0000811997366616
45 45 0.0000076140011121 0.0000076865986388
46 45 0.0000024518949909 0.0000016246845381
47 45 0.0000018239964837 0.0000020845708827
48 45 0.0000013570675927 0.0000009712945112
41 46 0.0000575189751203 0.0000947577379160
42 46 0.0000610534477519 0.0000920720781996
43 46 0.0000096281088307 0.0000314433007974
45 46 0.0000024518949909 0.0000016246845381
46 46 0.0000138170232086 0.0000181082937924
47 46 -0.0000018314301371 -0.0000036244176813
48 46 0.0000023880891463 0.0000024527344239
43 47 -0.0000052612642118 0.0000147947886041
44 47 -0.0000036256688289 0.0001235922694692
45 47 0.0000018239964837 0.0000020845708827
46 47 -0.0000018314301371 -0.0000036244176813
47 47 0.0000021359273639 0.0000028492102150
48 47 0.0000019562501966 0.0000018775139686
429
430
431
432
433
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dens : cuo.dens
<<< End of prop code >>>
Calculation finished in CPUtime 0.01s Walltime: 0.01s
Calculation finished on 03-02-2022 at 09:50