1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
|
*-------------------------------------------------------------------------------
* Molecule: Water (H2O)
* Basis: ANO-RCC-VDZP
* Symmetry: C2v
* Keywords tested: hexs, subs
* Responsible person: M.G. Delcey
* Comments:
*-------------------------------------------------------------------------------
&GATEWAY
Title
X-ray emission spectrum of water
Coord
3
O 0.00000000 0.00000000 0.36937294
H -0.78397590 0.00000000 -0.18468647
H 0.78397590 0.00000000 -0.18468647
Basis=ANO-RCC-VDZP
&SEWARD
>>>copy StartOrb INPORB
&RASSCF
LumOrb
rasscf=1 0
supsym=1 ; 1 1 ; 0 ; 0 ; 0
hexs= 1 ; 1
charge=1
>>>copy $Project.JobIph JOB001
>>>export N=1
>>>foreach SYM in (1,2,4)
&RASSCF
LumOrb
rasscf=1 0
supsym=1 ; 1 1 ; 0 ; 0 ; 0
symmetry=$SYM
charge=1
>>>eval N=$N+1
>>>copy $Project.JobIph JOB00$N
>>>End do
&RASSI
ejob
subs=3
>>> FILE StartOrb
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 4 0
11 7 2 4
11 7 2 4
*BC:HOST MacBook-Pro-de-Mickael.local PID 60748 DATE Tue Feb 5 08:58:14 2019
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.929054446977E+01
#ORB
* ORBITAL 1 1
1.00023477604968E+00 1.03076068179575E-03 -2.72737839951215E-04 4.97076000002821E-04 4.76501330083059E-04
-5.32773385628943E-05 3.43001178248367E-05 -1.38560246842614E-03 1.06632774491451E-04 -5.98219548301916E-04
-3.50696402604319E-04
* ORBITAL 1 2
-9.05730447862309E-03 8.50409779561752E-01 -1.57292766526866E-02 4.38618370698875E-01 2.90754488450339E-02
-1.23376206580890E-02 5.99954879752866E-04 3.04624272502750E-02 -1.08736119657184E-02 2.01220868578096E-02
3.85944477557006E-02
* ORBITAL 1 3
4.49929764496932E-02 -7.59725183272632E-02 1.01662118159740E-01 6.82851380526789E-01 -3.29407545714950E-02
-1.94215982873564E-02 -1.17600217744084E-02 -4.34719380686507E-01 6.16686516522287E-02 -6.67496140438651E-02
-4.32928078024798E-03
* ORBITAL 1 4
-1.09041026761333E-01 -8.93046263675479E-01 2.08060724544391E-02 6.87934312279857E-01 -3.29397075469849E-01
-3.97348494981744E-02 -3.29574046869939E-02 1.03516195112508E+00 -1.70667926023471E-01 1.80031992656136E-01
-2.02001036812218E-02
* ORBITAL 1 5
-1.20814721889567E-01 -8.63704371043269E-01 -4.30888945093487E-01 1.54641413152693E-01 3.59301956741822E-01
-2.62878176614532E-03 -4.50772052707745E-02 7.52111583528226E-01 8.23701938854851E-01 1.81119650418877E-01
1.12903816320790E-01
* ORBITAL 1 6
-7.79113514378925E-02 -6.94810783751205E-01 -7.18948821231710E-02 3.81538886849237E-01 9.18107554132907E-01
-1.14324282447717E-02 4.67559325276547E-02 9.30774843893485E-01 -2.86942337635866E-01 -5.72424175976621E-02
1.08075381400752E-01
* ORBITAL 1 7
-3.48714853045833E-02 -1.80181125864292E-01 2.01809685395012E-01 5.66368309232374E-01 6.12032431951741E-01
1.18973474885696E-01 -6.92255480180547E-02 1.21498929637575E-01 -1.16091186797835E-01 6.84481496863669E-01
-6.92820655968446E-01
* ORBITAL 1 8
3.58893197210220E-02 5.12761412658216E-01 1.22563479883715E+00 -5.29042499593990E-01 -5.09070000207325E-01
-2.16739685512183E-01 -2.88002221790373E-01 -1.02531752759856E+00 -1.52982205123126E-01 8.19126246111019E-02
4.77831820092178E-01
* ORBITAL 1 9
-3.94873198144463E-01 -2.29512377165991E+00 -9.74361227694643E-01 6.27770370859739E-01 -4.68486258827888E-02
1.18555822835156E-02 3.38880676801376E-01 1.33742613235097E+00 2.41945888063732E-01 1.31895744274285E+00
9.14036747587330E-01
* ORBITAL 1 10
2.35853490751360E-01 1.63771740841795E+00 1.23015319703410E+00 -1.01286245691135E+00 -7.59160878247756E-01
1.00775400027973E+00 4.09257488911372E-01 -1.72328729434454E+00 -4.23965308093588E-02 -8.32618916998755E-01
3.26257422540172E-01
* ORBITAL 1 11
-3.79638999404631E-01 -2.45949422820216E+00 -1.44634078084280E+00 5.63044843132376E-01 5.82308613316782E-02
6.32651494057220E-01 -1.12695604219009E+00 2.22026328800132E+00 4.74906651384189E-02 4.82271644797422E-01
1.19288745889617E+00
* ORBITAL 2 1
-6.26959757724441E-01 1.05488993319922E-01 3.48967183385397E-02 5.75866407729075E-01 -5.10037048036300E-02
4.25874564817977E-02 5.02113789906675E-02
* ORBITAL 2 2
8.39153631681705E-01 -4.09301900934591E-01 -1.06156490623326E-01 9.11687478169647E-01 -3.96370594711449E-01
6.24572566374649E-02 2.51671622496069E-02
* ORBITAL 2 3
8.86815590863134E-01 1.03186620482540E+00 -1.38508187389232E-01 3.15306552957050E+00 3.06578666711652E+00
3.22595190751402E-01 3.08849316133189E-01
* ORBITAL 2 4
1.42226071280058E+00 1.87214550015648E+00 -9.43248878134390E-04 3.27832290296500E+00 1.59870591765822E+00
3.37025070116022E-01 8.16926259863967E-02
* ORBITAL 2 5
1.27632356498381E+00 1.35318234039368E+00 -3.03783701570230E-03 1.82857283728454E+00 8.64253981947461E-01
-7.53047489156534E-01 1.29199161056819E+00
* ORBITAL 2 6
1.17406969711847E+00 3.55587599089320E-01 2.08234668976713E-01 2.28719201378296E+00 1.30375203812563E+00
1.39354758486790E+00 1.07082434438068E+00
* ORBITAL 2 7
2.22810042721459E+00 1.70989130418206E+00 -1.52319682046770E+00 4.90851077918623E+00 1.80424190906544E+00
1.29780610783374E+00 8.63363539330969E-01
* ORBITAL 3 1
-1.76040461069810E-01 1.01702163756159E+00
* ORBITAL 3 2
1.17700140224405E+00 8.94666168741772E-01
* ORBITAL 4 1
9.60640064167909E-01 3.44193495673031E-02 -2.20214938543548E-02 5.88409353952002E-02
* ORBITAL 4 2
-3.45800178040793E-02 1.02596000839994E+00 -4.77626381730819E-04 -5.13325174849745E-02
* ORBITAL 4 3
-7.59364324798233E-01 -6.19924041997624E-01 -2.45259507247983E-01 1.16269023765544E+00
* ORBITAL 4 4
-5.75085797263769E-01 -5.33239226168479E-01 1.09499143614554E+00 9.65933154602168E-01
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 1.97885059898553E+00 2.26277713208409E-02 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00
1.97836157994421E+00 2.08128024375828E-02 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00
1.99934724731183E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 1.9789 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
1.9784 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
1.9993 0.0000 0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-2.0571E+01 -1.0716E+00 0.0000E+00 0.0000E+00 1.6912E-01 6.1801E-01 9.7497E-01 1.5760E+00 2.0368E+00 2.8743E+00
3.5467E+00
0.0000E+00 0.0000E+00 3.5965E-01 6.8428E-01 1.6747E+00 2.1303E+00 3.8451E+00
1.0548E+00 2.9038E+00
0.0000E+00 6.1186E-01 1.2724E+00 2.7268E+00
#INDEX
* 1234567890
0 1i22ssssss
1 s
* 1234567890
0 22sssss
* 1234567890
0 ss
* 1234567890
0 2sss
>>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="9.157115817187"/12
#>> 2
#> SEWARD_MLTPL1X="0.000003435447"/5
#> SEWARD_KINETIC="158062.425000000076"/5
#> SEWARD_ATTRACT="-4145.188217856538"/5
#> POTNUC="9.157115817187"/12
#> SEWARD_MLTPL1X="0.061857824284"/5
#> SEWARD_KINETIC="29.404288386289"/5
#> SEWARD_ATTRACT="-62.432447387172"/5
#>> 3
#> RASSCF_ITER="12"/8
#> E_RASSCF="-56.246193089897"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.436117903573"/5
#> MLTPL__2[0]="2.478835784531"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.137369687916"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.341466096616"/5
#>> 4
#> RASSCF_ITER="18"/8
#> E_RASSCF="-75.644947635167"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.138820626251"/5
#> MLTPL__2[0]="1.989815835507"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.508586797550"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.518770962043"/5
#>> 6
#> RASSCF_ITER="11"/8
#> E_RASSCF="-75.471818514882"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.440393035394"/5
#> MLTPL__2[0]="3.332739506797"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.591534879306"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.741204627491"/5
#>> 8
#> RASSCF_ITER="11"/8
#> E_RASSCF="-75.745649170371"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.270881884396"/5
#> MLTPL__2[0]="1.919703886086"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.184002948214"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.735700937872"/5
#>> 10
#> E_RASSI[0]="-56.246183266992"/8
#> E_RASSI[1]="-75.644957458073"/8
#> E_RASSI[2]="-75.471818514882"/8
#> E_RASSI[3]="-75.745649170371"/8
#> TMS(SF,LEN)="0.054806341722"/6
#> TMS(SF,LEN)="0.042582421060"/6
#> TMS(SF,LEN)="0.034486758806"/6
#> TMS(SF,VEL)="0.051406406349"/6
#> TMS(SF,VEL)="0.040222397072"/6
#> TMS(SF,VEL)="0.032982231842"/6
>>EOF
|
