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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2024-10-11 19:26:59
- asauza
- Member
- Registered: 2023-12-07
- Posts: 3
RASSI stops in the Spin-Orbit section
Hello Molcas community.
I've been trying to use RASSI for a lanthanide complex (67 atoms). The active space consists of RAS1 =1 (a ligand doubly occupied orbital), RAS3 = 1 (the ligand antibonding orbital), and RAS2 = 7 (the 7 4f orbitals). For this complex, I am working with Ce(III),thus, NELEC = 3 2 2.
I performed SA-RASSCF over doublet 240 states.
When trying the RASSI calculation, the data from the JOBIPH file is readed correctly. The information is printed correctly after that part, even the spin-free section is correct, but when the spin-orbit section header is printed, the program is not working anymore. I waited for days to start the calculation and nothing is happening.
Do somebody experienced something like this before?
This is the RASSCF input structure:
&GATEWAY
RICD
COORD = Ce_trop_PBE0.xyz
AMFI
Douglas-Kroll
group = nosym
basis = ANO-RCC-VDZ, Ce.ANO-RCC...8s7p5d3f2g, O.ANO-RCC-VTZP, H.ANO-RCC-MB.
ANGM
0.000000000 0.000000000 0.000000000 Angstrom
End of Input
&SEWARD
grid input
grid=ultrafine
end of grid input
End of Input
>> COPY $CurrDir/cas1-7_doub_ce-trop_sa7.RasOrb INPORB
&RASSCF
Lumorb
Symmetry = 1
Spin = 2
Charge = 0
NACTEL = 3 2 2
RAS1 = 1
RAS2 = 7
RAS3 = 1
CIROOT = 240 240 1
Levshft = 2.0
Supsym
1
9 171 172 173 174 175 176 177 178 179
ORBListing = ALL
ORBAppear = Compact
Iterations = 200 100 ; CIMX = 500
Sdav = 200 ; PRWF = 0.01
End of Input
>>COPY $WorkDir/$Project.RasOrb $CurrDir/$Project.RasOrb
>>COPY $CurrDir/$Project.RasOrb INPORB
>>COPY $WorkDir/$Project.JobIph $CurrDir/$Project.JobIph
&MCPDFT
KSDFT = t:PBE
NOGRADIENTAnd this is my RASSI input:
&GATEWAY
RICD
COORD = Ce_trop_PBE0.xyz
AMFI
Douglas-Kroll
group = nosym
basis = ANO-RCC-VDZ, Ce.ANO-RCC...8s7p5d3f2g, O.ANO-RCC-VTZP, H.ANO-RCC-MB.
ANGM
0.000000000 0.000000000 0.000000000 Angstrom
End of Input
&SEWARD
End of Input
>>> COPY $CurrDir/doub_ce_trop_3-9_rasscf_sa240.JobIph JOB001
&RASSI
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NROF = 1 240
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
SPIN
SpinOrbit
J-Value
Omega
DiPrint = 1.0D-5
QiPrint = 1.0D-5
EJOB
SOCOupling
0.0000000001
EPRG
0.5D0Finally, this is the output section for the RASSI module:
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSI
launched 8 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 100 GB of memory, 1 thread?
master pid: 1628667
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
********************************************************************************
* *
* General data section *
* *
********************************************************************************
Specific data for JOBIPH file JOB001
-------------------------------------
Header from SEWARD:
Integrals generated by Gateway/Seward, Mon Sep 16 22:36:26 2024
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 2
ACTIVE ELECTRONS: 3
MAX RAS1 HOLES: 2
MAX RAS3 ELECTRONS: 2
NR OF CONFIG: 240
###############################################################################
###############################################################################
### ###
### ###
### WARNING: EJOB used when HEFF is available, possible ###
### extra interaction between states is ignored! ###
### ###
### ###
###############################################################################
###############################################################################
The following data are common to all the states:
------------------------------------------------
(note: frozen counts as inactive, deleted as secondary)
Nr of irreps: 1
Total No./Irrep
Irrep 1
a
INACTIVE 170 170
ACTIVE 9 9
SECONDARY 350 350
BASIS 529 529
RAS1 1 1
RAS2 7 7
RAS3 1 1
MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATORS, UNLESS ZERO BY SYMMETRY.
(Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet operator)
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)
AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
EIGENSTATES OF A SPIN-FREE HAMILTONIAN WILL BE COMPUTED BASED ON:
a Hamiltonian matrix assumed to be diagonal with energies read from the wavefunction file(s).
SO coupling elements will be added.
MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR:
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)
AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED
Nr of states: 240
State: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
State: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
State: 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
State: 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
State: 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100
State: 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
State: 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140
State: 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160
State: 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
State: 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200
State: 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220
State: 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240
HAMILTONIAN MATRIX FOR THE ORIGINAL STATES:
Diagonal, with energies
-10667.60159402 -10667.60101623 -10667.60032076 -10667.59853949 -10667.59805765
-10667.59789310 -10667.59598433 -10667.52292996 -10667.52279554 -10667.52271355
-10667.52248720 -10667.52211270 -10667.52172605 -10667.52017532 -10667.52007690
-10667.51935082 -10667.51813971 -10667.51813727 -10667.49750155 -10667.49650162
-10667.49602412 -10667.49596323 -10667.49563577 -10667.49550804 -10667.49518439
-10667.49483457 -10667.49480909 -10667.49428602 -10667.49394346 -10667.49349332
-10667.49305139 -10667.49198045 -10667.49145266 -10667.49092878 -10667.48313367
-10667.48204532 -10667.48163421 -10667.48021741 -10667.47992427 -10667.47866661
-10667.47856802 -10667.43317375 -10667.43313107 -10667.43240666 -10667.43087154
-10667.43069743 -10667.41560072 -10667.41554631 -10667.41528818 -10667.41513796
-10667.41386626 -10667.41362932 -10667.41310926 -10667.41241867 -10667.41234148
-10667.41212656 -10667.41207861 -10667.41039804 -10667.41021591 -10667.40576731
-10667.40567124 -10667.40358310 -10667.39944400 -10667.39920200 -10667.39755292
-10667.39739548 -10667.39523045 -10667.39453549 -10667.39407494 -10667.36919061
-10667.36910262 -10667.36897464 -10667.36864640 -10667.36861422 -10667.36807907
-10667.36628618 -10667.36608116 -10667.36527723 -10667.36444715 -10667.36431977
-10667.34372299 -10667.34220948 -10667.34210602 -10667.34189027 -10667.34155971
-10667.34147200 -10667.34107198 -10667.34093953 -10667.34055800 -10667.33969235
-10667.33926728 -10667.33909828 -10667.33839913 -10667.33768638 -10667.33753114
-10667.33672813 -10667.28004000 -10667.28003781 -10667.27858421 -10667.27760271
-10667.27756831 -10667.26227634 -10667.26225038 -10667.26187920 -10667.26185388
-10667.26031833 -10667.26007422 -10667.25955846 -10667.25942623 -10667.25905073
-10667.25893713 -10667.25867388 -10667.25764683 -10667.25687579 -10667.25670183
-10667.25220717 -10667.25145838 -10667.24990172 -10667.23734230 -10667.23706493
-10667.23575308 -10667.23568673 -10667.23427744 -10667.23403632 -10667.23237861
-10667.10418517 -10666.74682707 -10666.57143556 -10666.57131410 -10666.57113418
-10666.57091949 -10666.57087128 -10666.57060712 -10666.57050677 -10666.57030520
-10666.57021558 -10666.57010689 -10666.57001052 -10666.55207955 -10666.55194053
-10666.55173636 -10666.55173219 -10666.55143122 -10666.55120794 -10666.55118439
-10666.55070991 -10666.55066620 -10666.55049361 -10666.54240068 -10666.54238023
-10666.54187391 -10666.54184147 -10666.54120768 -10666.54115007 -10666.54096929
-10666.54092948 -10666.54070374 -10666.54068206 -10666.54059167 -10666.54010845
-10666.54007611 -10666.53867534 -10666.53866138 -10666.52252342 -10666.52247707
-10666.52202525 -10666.52172230 -10666.52062114 -10666.52052435 -10666.52035986
-10666.52016701 -10666.48950397 -10666.48926622 -10666.48817813 -10666.48741175
-10666.48728013 -10666.48650367 -10666.48630553 -10666.48598315 -10666.48596279
-10666.48549563 -10666.48543078 -10666.48533349 -10666.48526276 -10666.48484141
-10666.48481318 -10666.48458706 -10666.48457668 -10666.48399929 -10666.48396686
-10666.48295320 -10666.48285812 -10666.48240015 -10666.48224206 -10666.48211013
-10666.48177426 -10666.48171135 -10666.48160026 -10666.48156488 -10666.48034028
-10666.48033549 -10666.46719950 -10666.46693043 -10666.46643861 -10666.46573477
-10666.46568907 -10666.46535791 -10666.46527248 -10666.46492568 -10666.46463989
-10666.46462041 -10666.46449893 -10666.46235101 -10666.46229619 -10666.46145748
-10666.46001386 -10666.45999467 -10666.43197509 -10666.43170863 -10666.43154952
-10666.43153583 -10666.43074656 -10666.43061840 -10666.42999551 -10666.37892078
-10666.37880941 -10666.37835204 -10666.37806966 -10666.37770579 -10666.37726857
-10666.37700479 -10666.37655276 -10666.37623696 -10666.27191694 -10666.27085378
-10666.26908904 -10666.26864691 -10666.26724218 -10666.26700502 -10666.26618354
OVERLAP MATRIX FOR THE ORIGINAL STATES:
Diagonal, with elements
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
:: RASSI State 1 Total energy: -10667.60159401633246
:: RASSI State 2 Total energy: -10667.60101622941511
:: RASSI State 3 Total energy: -10667.60032076135758
:: RASSI State 4 Total energy: -10667.59853949055650
:: RASSI State 5 Total energy: -10667.59805765144665
:: RASSI State 6 Total energy: -10667.59789309561893
:: RASSI State 7 Total energy: -10667.59598433118481
:: RASSI State 8 Total energy: -10667.52292995840980
:: RASSI State 9 Total energy: -10667.52279554524830
:: RASSI State 10 Total energy: -10667.52271355336416
:: RASSI State 11 Total energy: -10667.52248719585623
:: RASSI State 12 Total energy: -10667.52211269841791
:: RASSI State 13 Total energy: -10667.52172604758198
:: RASSI State 14 Total energy: -10667.52017531558886
:: RASSI State 15 Total energy: -10667.52007690342907
:: RASSI State 16 Total energy: -10667.51935081884585
:: RASSI State 17 Total energy: -10667.51813971478805
:: RASSI State 18 Total energy: -10667.51813726769433
:: RASSI State 19 Total energy: -10667.49750154967478
:: RASSI State 20 Total energy: -10667.49650161718273
:: RASSI State 21 Total energy: -10667.49602412487548
:: RASSI State 22 Total energy: -10667.49596323526748
:: RASSI State 23 Total energy: -10667.49563577203480
:: RASSI State 24 Total energy: -10667.49550804084356
:: RASSI State 25 Total energy: -10667.49518438937412
:: RASSI State 26 Total energy: -10667.49483456631970
:: RASSI State 27 Total energy: -10667.49480909050362
:: RASSI State 28 Total energy: -10667.49428602223816
:: RASSI State 29 Total energy: -10667.49394346327244
:: RASSI State 30 Total energy: -10667.49349331943631
:: RASSI State 31 Total energy: -10667.49305139219359
:: RASSI State 32 Total energy: -10667.49198045432240
:: RASSI State 33 Total energy: -10667.49145265975312
:: RASSI State 34 Total energy: -10667.49092878296324
:: RASSI State 35 Total energy: -10667.48313367057744
:: RASSI State 36 Total energy: -10667.48204531864758
:: RASSI State 37 Total energy: -10667.48163421297613
:: RASSI State 38 Total energy: -10667.48021740807417
:: RASSI State 39 Total energy: -10667.47992427362806
:: RASSI State 40 Total energy: -10667.47866661233638
:: RASSI State 41 Total energy: -10667.47856801622402
:: RASSI State 42 Total energy: -10667.43317374760773
:: RASSI State 43 Total energy: -10667.43313107463473
:: RASSI State 44 Total energy: -10667.43240666208294
:: RASSI State 45 Total energy: -10667.43087153576380
:: RASSI State 46 Total energy: -10667.43069742689477
:: RASSI State 47 Total energy: -10667.41560071876484
:: RASSI State 48 Total energy: -10667.41554630940118
:: RASSI State 49 Total energy: -10667.41528817858125
:: RASSI State 50 Total energy: -10667.41513795892024
:: RASSI State 51 Total energy: -10667.41386626271196
:: RASSI State 52 Total energy: -10667.41362932515767
:: RASSI State 53 Total energy: -10667.41310926294136
:: RASSI State 54 Total energy: -10667.41241866905148
:: RASSI State 55 Total energy: -10667.41234147796604
:: RASSI State 56 Total energy: -10667.41212655774143
:: RASSI State 57 Total energy: -10667.41207860758186
:: RASSI State 58 Total energy: -10667.41039804208958
:: RASSI State 59 Total energy: -10667.41021590972923
:: RASSI State 60 Total energy: -10667.40576730724024
:: RASSI State 61 Total energy: -10667.40567124147310
:: RASSI State 62 Total energy: -10667.40358310049487
:: RASSI State 63 Total energy: -10667.39944400517197
:: RASSI State 64 Total energy: -10667.39920199880544
:: RASSI State 65 Total energy: -10667.39755292218069
:: RASSI State 66 Total energy: -10667.39739548405851
:: RASSI State 67 Total energy: -10667.39523045176611
:: RASSI State 68 Total energy: -10667.39453548980964
:: RASSI State 69 Total energy: -10667.39407493918952
:: RASSI State 70 Total energy: -10667.36919060981563
:: RASSI State 71 Total energy: -10667.36910261828416
:: RASSI State 72 Total energy: -10667.36897463926289
:: RASSI State 73 Total energy: -10667.36864639615669
:: RASSI State 74 Total energy: -10667.36861421604954
:: RASSI State 75 Total energy: -10667.36807907267030
:: RASSI State 76 Total energy: -10667.36628618533177
:: RASSI State 77 Total energy: -10667.36608115694253
:: RASSI State 78 Total energy: -10667.36527722735445
:: RASSI State 79 Total energy: -10667.36444714877507
:: RASSI State 80 Total energy: -10667.36431977517896
:: RASSI State 81 Total energy: -10667.34372298576272
:: RASSI State 82 Total energy: -10667.34220947845461
:: RASSI State 83 Total energy: -10667.34210602294115
:: RASSI State 84 Total energy: -10667.34189027194407
:: RASSI State 85 Total energy: -10667.34155971052678
:: RASSI State 86 Total energy: -10667.34147200137522
:: RASSI State 87 Total energy: -10667.34107197673075
:: RASSI State 88 Total energy: -10667.34093953419870
:: RASSI State 89 Total energy: -10667.34055800004171
:: RASSI State 90 Total energy: -10667.33969234779943
:: RASSI State 91 Total energy: -10667.33926727729522
:: RASSI State 92 Total energy: -10667.33909828018295
:: RASSI State 93 Total energy: -10667.33839913530755
:: RASSI State 94 Total energy: -10667.33768637618596
:: RASSI State 95 Total energy: -10667.33753114534920
:: RASSI State 96 Total energy: -10667.33672813271733
:: RASSI State 97 Total energy: -10667.28004000091278
:: RASSI State 98 Total energy: -10667.28003780804283
:: RASSI State 99 Total energy: -10667.27858421010387
:: RASSI State 100 Total energy: -10667.27760271280567
:: RASSI State 101 Total energy: -10667.27756830811450
:: RASSI State 102 Total energy: -10667.26227634418501
:: RASSI State 103 Total energy: -10667.26225038152734
:: RASSI State 104 Total energy: -10667.26187919681252
:: RASSI State 105 Total energy: -10667.26185387577425
:: RASSI State 106 Total energy: -10667.26031833037450
:: RASSI State 107 Total energy: -10667.26007421752183
:: RASSI State 108 Total energy: -10667.25955845813769
:: RASSI State 109 Total energy: -10667.25942623299488
:: RASSI State 110 Total energy: -10667.25905072672685
:: RASSI State 111 Total energy: -10667.25893713406185
:: RASSI State 112 Total energy: -10667.25867387942708
:: RASSI State 113 Total energy: -10667.25764683180387
:: RASSI State 114 Total energy: -10667.25687578864381
:: RASSI State 115 Total energy: -10667.25670182702743
:: RASSI State 116 Total energy: -10667.25220717397679
:: RASSI State 117 Total energy: -10667.25145838228673
:: RASSI State 118 Total energy: -10667.24990171631907
:: RASSI State 119 Total energy: -10667.23734229743059
:: RASSI State 120 Total energy: -10667.23706492881502
:: RASSI State 121 Total energy: -10667.23575308476211
:: RASSI State 122 Total energy: -10667.23568673042064
:: RASSI State 123 Total energy: -10667.23427743989669
:: RASSI State 124 Total energy: -10667.23403632175541
:: RASSI State 125 Total energy: -10667.23237860927293
:: RASSI State 126 Total energy: -10667.10418516565551
:: RASSI State 127 Total energy: -10666.74682707480679
:: RASSI State 128 Total energy: -10666.57143556050869
:: RASSI State 129 Total energy: -10666.57131409623071
:: RASSI State 130 Total energy: -10666.57113417706933
:: RASSI State 131 Total energy: -10666.57091949487403
:: RASSI State 132 Total energy: -10666.57087127984414
:: RASSI State 133 Total energy: -10666.57060711721169
:: RASSI State 134 Total energy: -10666.57050677214102
:: RASSI State 135 Total energy: -10666.57030519968794
:: RASSI State 136 Total energy: -10666.57021557914777
:: RASSI State 137 Total energy: -10666.57010689068011
:: RASSI State 138 Total energy: -10666.57001052025225
:: RASSI State 139 Total energy: -10666.55207954700563
:: RASSI State 140 Total energy: -10666.55194053480409
:: RASSI State 141 Total energy: -10666.55173636211839
:: RASSI State 142 Total energy: -10666.55173218773598
:: RASSI State 143 Total energy: -10666.55143121943547
:: RASSI State 144 Total energy: -10666.55120794396498
:: RASSI State 145 Total energy: -10666.55118439151556
:: RASSI State 146 Total energy: -10666.55070991248431
:: RASSI State 147 Total energy: -10666.55066620307844
:: RASSI State 148 Total energy: -10666.55049360699741
:: RASSI State 149 Total energy: -10666.54240068428953
:: RASSI State 150 Total energy: -10666.54238022745812
:: RASSI State 151 Total energy: -10666.54187390725747
:: RASSI State 152 Total energy: -10666.54184146926491
:: RASSI State 153 Total energy: -10666.54120767709719
:: RASSI State 154 Total energy: -10666.54115006747634
:: RASSI State 155 Total energy: -10666.54096929312072
:: RASSI State 156 Total energy: -10666.54092948067773
:: RASSI State 157 Total energy: -10666.54070373684226
:: RASSI State 158 Total energy: -10666.54068206505508
:: RASSI State 159 Total energy: -10666.54059166927800
:: RASSI State 160 Total energy: -10666.54010845238190
:: RASSI State 161 Total energy: -10666.54007611430643
:: RASSI State 162 Total energy: -10666.53867534486744
:: RASSI State 163 Total energy: -10666.53866137853038
:: RASSI State 164 Total energy: -10666.52252342149586
:: RASSI State 165 Total energy: -10666.52247707032438
:: RASSI State 166 Total energy: -10666.52202524904533
:: RASSI State 167 Total energy: -10666.52172229868665
:: RASSI State 168 Total energy: -10666.52062113705506
:: RASSI State 169 Total energy: -10666.52052434978577
:: RASSI State 170 Total energy: -10666.52035986319606
:: RASSI State 171 Total energy: -10666.52016700781496
:: RASSI State 172 Total energy: -10666.48950396692089
:: RASSI State 173 Total energy: -10666.48926621970350
:: RASSI State 174 Total energy: -10666.48817813054848
:: RASSI State 175 Total energy: -10666.48741174914358
:: RASSI State 176 Total energy: -10666.48728012616812
:: RASSI State 177 Total energy: -10666.48650366589027
:: RASSI State 178 Total energy: -10666.48630553258772
:: RASSI State 179 Total energy: -10666.48598315396521
:: RASSI State 180 Total energy: -10666.48596279317644
:: RASSI State 181 Total energy: -10666.48549563057895
:: RASSI State 182 Total energy: -10666.48543077852628
:: RASSI State 183 Total energy: -10666.48533348885576
:: RASSI State 184 Total energy: -10666.48526275675249
:: RASSI State 185 Total energy: -10666.48484140699111
:: RASSI State 186 Total energy: -10666.48481318218364
:: RASSI State 187 Total energy: -10666.48458706107522
:: RASSI State 188 Total energy: -10666.48457668349147
:: RASSI State 189 Total energy: -10666.48399929458174
:: RASSI State 190 Total energy: -10666.48396686372325
:: RASSI State 191 Total energy: -10666.48295319942918
:: RASSI State 192 Total energy: -10666.48285811721325
:: RASSI State 193 Total energy: -10666.48240014604926
:: RASSI State 194 Total energy: -10666.48224205936640
:: RASSI State 195 Total energy: -10666.48211012939464
:: RASSI State 196 Total energy: -10666.48177425927861
:: RASSI State 197 Total energy: -10666.48171134770746
:: RASSI State 198 Total energy: -10666.48160025697325
:: RASSI State 199 Total energy: -10666.48156487888082
:: RASSI State 200 Total energy: -10666.48034027976792
:: RASSI State 201 Total energy: -10666.48033548775857
:: RASSI State 202 Total energy: -10666.46719950281295
:: RASSI State 203 Total energy: -10666.46693042570769
:: RASSI State 204 Total energy: -10666.46643860980294
:: RASSI State 205 Total energy: -10666.46573477021047
:: RASSI State 206 Total energy: -10666.46568906992798
:: RASSI State 207 Total energy: -10666.46535791408860
:: RASSI State 208 Total energy: -10666.46527247847371
:: RASSI State 209 Total energy: -10666.46492567672794
:: RASSI State 210 Total energy: -10666.46463988752839
:: RASSI State 211 Total energy: -10666.46462040656479
:: RASSI State 212 Total energy: -10666.46449892947749
:: RASSI State 213 Total energy: -10666.46235100703598
:: RASSI State 214 Total energy: -10666.46229619376390
:: RASSI State 215 Total energy: -10666.46145747983610
:: RASSI State 216 Total energy: -10666.46001386348689
:: RASSI State 217 Total energy: -10666.45999466821377
:: RASSI State 218 Total energy: -10666.43197508841331
:: RASSI State 219 Total energy: -10666.43170863070372
:: RASSI State 220 Total energy: -10666.43154952268924
:: RASSI State 221 Total energy: -10666.43153582570994
:: RASSI State 222 Total energy: -10666.43074656315184
:: RASSI State 223 Total energy: -10666.43061839909205
:: RASSI State 224 Total energy: -10666.42999551315370
:: RASSI State 225 Total energy: -10666.37892078473851
:: RASSI State 226 Total energy: -10666.37880940951800
:: RASSI State 227 Total energy: -10666.37835203957184
:: RASSI State 228 Total energy: -10666.37806965788877
:: RASSI State 229 Total energy: -10666.37770579205971
:: RASSI State 230 Total energy: -10666.37726857286543
:: RASSI State 231 Total energy: -10666.37700478808620
:: RASSI State 232 Total energy: -10666.37655276129226
:: RASSI State 233 Total energy: -10666.37623696502123
:: RASSI State 234 Total energy: -10666.27191693563873
:: RASSI State 235 Total energy: -10666.27085378241281
:: RASSI State 236 Total energy: -10666.26908903971525
:: RASSI State 237 Total energy: -10666.26864691168157
:: RASSI State 238 Total energy: -10666.26724218216623
:: RASSI State 239 Total energy: -10666.26700501996493
:: RASSI State 240 Total energy: -10666.26618353815866
****************************************************************************************************
* *
* Spin-free section *
* *
* Note: index according to input order, order according to energy. *
* *
****************************************************************************************************
SPIN-FREE ENERGIES:
(Shifted by EMIN (a.u.) = -10667.6015940163)
SF State Relative EMIN(au) Rel lowest level(eV) D:o, cm**(-1) L_eff Abs_M
1 0.0000000000 0.0000000000 0.0000 4.5 3.6
2 0.0005777869 0.0157223830 126.8096 4.5 4.0
3 0.0012732550 0.0346470329 279.4472 4.5 3.8
4 0.0030545258 0.0831178807 670.3909 4.5 3.7
5 0.0035363649 0.0962293908 776.1424 4.5 3.4
6 0.0037009207 0.1007071830 812.2582 4.5 3.7
7 0.0056096851 0.1526473093 1231.1836 4.5 3.5
8 0.0786640579 2.1405580638 17264.7651 5.4 3.6
9 0.0787984711 2.1442156323 17294.2654 5.4 3.6
10 0.0788804630 2.1464467451 17312.2605 5.4 3.8
11 0.0791068205 2.1526062467 17361.9403 5.4 3.5
12 0.0794813179 2.1627968411 17444.1329 5.4 4.9
13 0.0798679688 2.1733181464 17528.9930 5.4 4.4
14 0.0814187007 2.2155157136 17869.3393 5.4 3.9
15 0.0815171129 2.2181936449 17890.9383 5.4 3.4
16 0.0822431975 2.2379514129 18050.2955 5.4 3.8
17 0.0834543015 2.2709072332 18316.1021 5.4 2.5
18 0.0834567486 2.2709738220 18316.6391 5.4 2.7
19 0.1040924667 2.8325003155 22845.6557 3.7 2.6
20 0.1050923991 2.8597098648 23065.1156 4.1 3.1
21 0.1055698915 2.8727030924 23169.9130 3.7 2.7
22 0.1056307811 2.8743599830 23183.2767 3.8 2.8
23 0.1059582443 2.8832707115 23255.1466 3.7 2.7
24 0.1060859755 2.8867464543 23283.1804 3.8 2.9
25 0.1064096270 2.8955534595 23354.2137 3.7 3.2
26 0.1067594500 2.9050726297 23430.9909 4.2 3.2
27 0.1067849258 2.9057658620 23436.5822 3.9 3.1
28 0.1073079941 2.9199992746 23551.3824 4.3 2.8
29 0.1076505531 2.9293207789 23626.5654 4.4 3.7
30 0.1081006969 2.9415698167 23725.3606 4.5 3.1
31 0.1085426241 2.9535952696 23822.3524 4.4 2.5
32 0.1096135620 2.9827369737 24057.3961 4.4 3.2
33 0.1101413566 2.9970989955 24173.2336 4.5 3.2
34 0.1106652334 3.0113544092 24288.2113 4.5 3.3
35 0.1184603458 3.2234702232 25999.0407 3.2 2.3
36 0.1195486977 3.2530857879 26237.9064 3.1 2.7
37 0.1199598034 3.2642725431 26328.1336 3.1 1.8
38 0.1213766083 3.3028257685 26639.0864 3.2 1.6
39 0.1216697427 3.3108023632 26703.4219 3.2 2.1
40 0.1229274040 3.3450250704 26979.4467 3.3 2.4
41 0.1230260001 3.3477080072 27001.0860 3.2 2.2
42 0.1684202687 4.5829489839 36963.9764 3.0 2.2
43 0.1684629417 4.5841101747 36973.3420 2.9 2.4
44 0.1691873542 4.6038224444 37132.3322 3.0 2.6
45 0.1707224806 4.6455953596 37469.2535 2.9 2.8
46 0.1708965894 4.6503331033 37507.4660 3.0 2.4
47 0.1859932976 5.0611354593 40820.8104 6.3 5.1
48 0.1860477069 5.0626160135 40832.7519 6.3 5.2
49 0.1863058378 5.0696401109 40889.4051 6.3 4.5
50 0.1864560574 5.0737277961 40922.3745 6.3 4.6
51 0.1877277536 5.1083324129 41201.4795 6.3 4.5
52 0.1879646912 5.1147798122 41253.4813 6.3 4.8
53 0.1884847534 5.1289314260 41367.6218 6.3 3.8
54 0.1891753473 5.1477234431 41519.1896 6.3 3.2
55 0.1892525384 5.1498239195 41536.1311 6.3 3.0
56 0.1894674586 5.1556721968 41583.3006 6.3 4.3
57 0.1895154088 5.1569769871 41593.8245 6.3 4.2
58 0.1911959742 5.2027075038 41962.6660 6.3 3.3
59 0.1913781066 5.2076635778 42002.6394 6.3 3.4
60 0.1958267091 5.3287162184 42978.9948 3.3 2.9
61 0.1959227749 5.3313303011 43000.0788 3.3 2.8
62 0.1980109158 5.3881515118 43458.3728 3.6 3.0
63 0.2021500112 5.5007820333 44366.7992 5.1 4.4
64 0.2023920175 5.5073673620 44419.9134 5.1 4.4
65 0.2040410942 5.5522410230 44781.8439 4.9 4.0
66 0.2041985323 5.5565251326 44816.3976 5.2 4.3
67 0.2063635646 5.6154386625 45291.5673 4.9 3.9
68 0.2070585265 5.6343495407 45444.0938 4.9 3.9
69 0.2075190771 5.6468817615 45545.1730 4.8 4.0
70 0.2324034065 6.3240188596 51006.6520 5.4 4.1
71 0.2324913980 6.3264132312 51025.9639 5.4 3.7
72 0.2326193771 6.3298957177 51054.0520 5.4 4.3
73 0.2329476202 6.3388276677 51126.0931 5.4 4.8
74 0.2329798003 6.3397033330 51133.1558 5.4 3.1
75 0.2335149437 6.3542653262 51250.6062 5.4 4.0
76 0.2353078310 6.4030522761 51644.0995 5.4 3.9
77 0.2355128594 6.4086313828 51689.0980 5.4 3.4
78 0.2363167890 6.4305074213 51865.5401 5.4 3.8
79 0.2371468676 6.4530950101 52047.7213 5.4 2.7
80 0.2372742412 6.4565610222 52075.6766 5.4 2.8
81 0.2578710306 7.0170282145 56596.1494 3.7 2.6
82 0.2593845379 7.0582128464 56928.3258 3.7 2.8
83 0.2594879934 7.0610280144 56951.0317 3.7 2.6
84 0.2597037444 7.0668988981 56998.3836 3.7 2.6
85 0.2600343058 7.0758939325 57070.9334 3.7 2.7
86 0.2601220150 7.0782806201 57090.1833 3.7 3.3
87 0.2605220396 7.0891658452 57177.9786 3.7 3.2
88 0.2606544821 7.0927697901 57207.0464 4.5 3.3
89 0.2610360163 7.1031518634 57290.7834 4.5 3.6
90 0.2619016685 7.1267074609 57480.7722 4.5 3.0
91 0.2623267390 7.1382742186 57574.0643 4.5 3.9
92 0.2624957361 7.1428728643 57611.1549 4.5 3.0
93 0.2631948810 7.1618975655 57764.5995 4.5 2.8
94 0.2639076401 7.1812927293 57921.0320 4.5 3.2
95 0.2640628710 7.1855167755 57955.1013 4.5 3.0
96 0.2648658836 7.2073678624 58131.3422 4.5 3.3
97 0.3215540154 8.7499305125 70572.9490 2.9 2.2
98 0.3215562083 8.7499901836 70573.4303 2.9 2.4
99 0.3230098062 8.7895445985 70892.4581 3.0 2.5
100 0.3239913035 8.8162525006 71107.8719 2.9 2.8
101 0.3240257082 8.8171886999 71115.4229 2.9 2.3
102 0.3393176721 9.2333042369 74471.6210 6.3 5.3
103 0.3393436348 9.2340107168 74477.3192 6.3 5.4
104 0.3397148195 9.2441111674 74558.7848 6.3 4.7
105 0.3397401406 9.2448001880 74564.3421 6.3 4.8
106 0.3412756860 9.2865845070 74901.3554 6.3 4.6
107 0.3415197988 9.2932271561 74954.9319 6.3 4.5
108 0.3420355582 9.3072616839 75068.1280 6.2 3.6
109 0.3421677833 9.3108597133 75097.1481 6.3 3.6
110 0.3425432896 9.3210777594 75179.5622 6.3 3.6
111 0.3426568823 9.3241687733 75204.4929 6.2 3.5
112 0.3429201369 9.3313322969 75262.2706 6.3 3.3
113 0.3439471845 9.3592796864 75487.6815 2.2 2.1
114 0.3447182277 9.3802608397 75656.9059 6.3 3.2
115 0.3448921893 9.3849945764 75695.0861 6.3 3.2
116 0.3493868424 9.5073003166 76681.5484 2.7 2.3
117 0.3501356340 9.5276759765 76845.8892 2.6 2.4
118 0.3516923000 9.5700350154 77187.5379 2.7 2.4
119 0.3642517189 9.9117942138 79944.0117 4.0 3.6
120 0.3645290875 9.9193417983 80004.8871 4.0 3.2
121 0.3658409316 9.9550388936 80292.8036 4.1 3.2
122 0.3659072859 9.9568444872 80307.3667 4.0 2.9
123 0.3673165764 9.9951932359 80616.6702 4.0 3.0
124 0.3675576946 10.0017543948 80669.5895 3.9 2.9
125 0.3692154071 10.0468630495 81033.4154 3.9 3.1
126 0.4974088507 13.5351843579 109168.6241 1.8 2.0
127 0.8547669415 23.2593933962 187599.6594 1.8 2.0
128 1.0301584558 28.0320396360 226093.6473 5.0 2.9
129 1.0302799201 28.0353448474 226120.3057 5.0 3.3
130 1.0304598393 28.0402406972 226159.7934 5.0 2.7
131 1.0306745215 28.0460824973 226206.9107 4.9 2.8
132 1.0307227365 28.0473944951 226217.4926 5.0 3.0
133 1.0309868991 28.0545827265 226275.4696 5.0 3.7
134 1.0310872442 28.0573132550 226297.4928 5.0 3.4
135 1.0312888166 28.0627983209 226341.7329 5.0 3.1
136 1.0313784372 28.0652370200 226361.4023 5.0 2.0
137 1.0314871257 28.0681945839 226385.2567 5.0 3.3
138 1.0315834961 28.0708169568 226406.4075 5.0 3.9
139 1.0495144693 28.5587435956 230341.8013 4.0 1.9
140 1.0496534815 28.5625263103 230372.3109 4.0 1.7
141 1.0498576542 28.5680821321 230417.1216 4.0 2.2
142 1.0498618286 28.5681957229 230418.0378 4.0 1.8
143 1.0501627969 28.5763854875 230484.0927 4.0 2.4
144 1.0503860724 28.5824611226 230533.0960 4.0 2.9
145 1.0504096248 28.5831020174 230538.2652 1.8 2.0
146 1.0508841038 28.5960132496 230642.4013 4.0 2.8
147 1.0509278133 28.5972026431 230651.9944 4.1 3.6
148 1.0511004093 28.6018992217 230689.8749 4.0 3.4
149 1.0591933320 28.8221188674 232466.0661 6.9 5.9
150 1.0592137889 28.8226755261 232470.5558 6.9 5.8
151 1.0597201091 28.8364532007 232581.6803 6.9 5.6
152 1.0597525471 28.8373358834 232588.7996 6.9 5.5
153 1.0603863392 28.8545822469 232727.9009 6.9 4.9
154 1.0604439489 28.8561498845 232740.5448 6.9 4.8
155 1.0606247232 28.8610690054 232780.2201 6.9 3.6
156 1.0606645357 28.8621523571 232788.9580 6.9 3.3
157 1.0608902795 28.8682951598 232838.5030 6.9 4.3
158 1.0609119513 28.8688848792 232843.2594 6.9 4.2
159 1.0610023471 28.8713446736 232863.0990 6.9 3.7
160 1.0614855640 28.8844936752 232969.1528 6.9 2.7
161 1.0615179020 28.8853736391 232976.2502 6.9 2.8
162 1.0629186715 28.9234905173 233283.6836 6.9 1.7
163 1.0629326378 28.9238705607 233286.7488 6.9 1.7
164 1.0790705948 29.3630067428 236828.6210 2.0 1.1
165 1.0791169460 29.3642680224 236838.7939 2.0 0.9
166 1.0795687673 29.3765627057 236937.9572 1.5 1.1
167 1.0798717176 29.3848064050 237004.4471 1.2 0.7
168 1.0809728793 29.4147705394 237246.1242 2.0 1.8
169 1.0810696665 29.4174042552 237267.3665 1.9 1.4
170 1.0812341531 29.4218801633 237303.4672 1.9 1.6
171 1.0814270085 29.4271280256 237345.7940 1.2 1.1
172 1.1120900494 30.2615118749 244075.5536 6.5 5.5
173 1.1123277966 30.2679813062 244127.7331 6.6 5.8
174 1.1134158858 30.2975897205 244366.5411 6.4 4.0
175 1.1141822672 30.3184440209 244534.7424 6.4 4.3
176 1.1143138902 30.3220256645 244563.6303 6.2 4.5
177 1.1150903504 30.3431542250 244734.0436 6.2 4.2
178 1.1152884837 30.3485457069 244777.5288 6.0 4.0
179 1.1156108624 30.3573180761 244848.2828 6.1 3.2
180 1.1156312232 30.3578721214 244852.7514 6.1 3.1
181 1.1160983858 30.3705842633 244955.2818 6.4 3.6
182 1.1161632378 30.3723489775 244969.5152 6.3 3.3
183 1.1162605275 30.3749963643 244990.8678 6.4 3.8
184 1.1163312596 30.3769210829 245006.3917 6.3 3.6
185 1.1167526093 30.3883865940 245098.8673 7.4 5.7
186 1.1167808341 30.3891546301 245105.0619 7.3 5.7
187 1.1170069553 30.3953076990 245154.6897 7.6 5.8
188 1.1170173328 30.3955900874 245156.9674 7.6 5.8
189 1.1175947218 30.4113016400 245283.6896 7.7 6.0
190 1.1176271526 30.4121841286 245290.8073 7.7 5.9
191 1.1186408169 30.4397673393 245513.2809 7.8 4.9
192 1.1187358991 30.4423546582 245534.1491 7.7 4.8
193 1.1191938703 30.4548166884 245634.6621 7.6 3.7
194 1.1193519570 30.4591184462 245669.3581 7.7 3.5
195 1.1194838869 30.4627084436 245698.3134 7.8 4.0
196 1.1198197571 30.4718479351 245772.0284 7.7 4.4
197 1.1198826686 30.4735598461 245785.8359 7.7 4.3
198 1.1199937594 30.4765827790 245810.2175 7.8 2.9
199 1.1200291375 30.4775454659 245817.9821 7.8 3.2
200 1.1212537366 30.5108685054 246086.7505 7.9 1.8
201 1.1212585286 30.5109989026 246087.8022 7.9 1.8
202 1.1343945135 30.8684472627 248970.8177 5.0 4.0
203 1.1346635906 30.8757692237 249029.8733 4.9 4.1
204 1.1351554065 30.8891522163 249137.8144 4.9 2.8
205 1.1358592461 30.9083046673 249292.2893 5.0 2.2
206 1.1359049464 30.9095482353 249302.3194 5.0 3.5
207 1.1362361022 30.9185594448 249374.9997 5.0 3.8
208 1.1363215379 30.9208842663 249393.7506 4.9 3.2
209 1.1366683396 30.9303212226 249469.8648 4.8 3.1
210 1.1369541288 30.9380979429 249532.5883 4.8 1.6
211 1.1369736098 30.9386280469 249536.8639 4.9 1.9
212 1.1370950869 30.9419336068 249563.5250 5.0 3.1
213 1.1392430093 31.0003815540 250034.9395 2.8 2.0
214 1.1392978226 31.0018730991 250046.9696 2.4 1.7
215 1.1401365365 31.0246956678 250231.0461 2.1 1.5
216 1.1415801528 31.0639784698 250547.8832 2.1 1.4
217 1.1415993481 31.0645007998 250552.0961 2.1 0.8
218 1.1696189279 31.8269524082 256701.6830 3.0 2.5
219 1.1698853856 31.8342030919 256760.1637 3.0 1.7
220 1.1700444936 31.8385326415 256795.0839 3.0 2.3
221 1.1700581906 31.8389053553 256798.0901 3.0 2.1
222 1.1708474532 31.8603822836 256971.3132 3.0 1.5
223 1.1709756172 31.8638698054 256999.4419 3.0 1.4
224 1.1715985032 31.8808193952 257136.1496 3.0 2.2
225 1.2226732316 33.2706335575 268345.7568 4.0 3.5
226 1.2227846068 33.2736642317 268370.2008 4.0 3.5
227 1.2232419768 33.2861099019 268470.5819 4.0 2.8
228 1.2235243584 33.2937938990 268532.5575 4.0 2.8
229 1.2238882243 33.3036951926 268612.4169 4.0 2.2
230 1.2243254435 33.3155925330 268708.3754 4.0 2.1
231 1.2245892282 33.3227704825 268766.2694 4.0 1.9
232 1.2250412550 33.3350707582 268865.4779 4.0 1.7
233 1.2253570513 33.3436640125 268934.7871 4.0 1.6
234 1.3296770807 36.1823566252 291830.3871 3.0 2.6
235 1.3307402339 36.2112864983 292063.7223 3.0 2.7
236 1.3325049766 36.2593075934 292451.0385 3.0 2.0
237 1.3329471047 36.2713385101 292548.0744 3.0 1.8
238 1.3343518342 36.3095631475 292856.3769 3.0 1.3
239 1.3345889964 36.3160166598 292908.4280 3.0 1.4
240 1.3354104782 36.3383703185 293088.7224 3.0 1.5
Spin-free eigenstates in basis of input states:
-----------------------------------------------
Eigenstate No. 1 energy= -10667.6015940163
1 1.000000
Eigenstate No. 2 energy= -10667.6010162294
2 1.000000
Eigenstate No. 3 energy= -10667.6003207614
3 1.000000
Eigenstate No. 4 energy= -10667.5985394906
4 1.000000
Eigenstate No. 5 energy= -10667.5980576514
5 1.000000
Eigenstate No. 6 energy= -10667.5978930956
6 1.000000
Eigenstate No. 7 energy= -10667.5959843312
7 1.000000
Eigenstate No. 8 energy= -10667.5229299584
8 1.000000
Eigenstate No. 9 energy= -10667.5227955452
9 1.000000
Eigenstate No. 10 energy= -10667.5227135534
10 1.000000
Eigenstate No. 11 energy= -10667.5224871959
11 1.000000
Eigenstate No. 12 energy= -10667.5221126984
12 1.000000
Eigenstate No. 13 energy= -10667.5217260476
13 1.000000
Eigenstate No. 14 energy= -10667.5201753156
14 1.000000
Eigenstate No. 15 energy= -10667.5200769034
15 1.000000
Eigenstate No. 16 energy= -10667.5193508188
16 1.000000
Eigenstate No. 17 energy= -10667.5181397148
17 1.000000
Eigenstate No. 18 energy= -10667.5181372677
18 1.000000
Eigenstate No. 19 energy= -10667.4975015497
19 1.000000
Eigenstate No. 20 energy= -10667.4965016172
20 1.000000
Eigenstate No. 21 energy= -10667.4960241249
21 1.000000
Eigenstate No. 22 energy= -10667.4959632353
22 1.000000
Eigenstate No. 23 energy= -10667.4956357720
23 1.000000
Eigenstate No. 24 energy= -10667.4955080408
24 1.000000
Eigenstate No. 25 energy= -10667.4951843894
25 1.000000
Eigenstate No. 26 energy= -10667.4948345663
26 1.000000
Eigenstate No. 27 energy= -10667.4948090905
27 1.000000
Eigenstate No. 28 energy= -10667.4942860222
28 1.000000
Eigenstate No. 29 energy= -10667.4939434633
29 1.000000
Eigenstate No. 30 energy= -10667.4934933194
30 1.000000
Eigenstate No. 31 energy= -10667.4930513922
31 1.000000
Eigenstate No. 32 energy= -10667.4919804543
32 1.000000
Eigenstate No. 33 energy= -10667.4914526598
33 1.000000
Eigenstate No. 34 energy= -10667.4909287830
34 1.000000
Eigenstate No. 35 energy= -10667.4831336706
35 1.000000
Eigenstate No. 36 energy= -10667.4820453186
36 1.000000
Eigenstate No. 37 energy= -10667.4816342130
37 1.000000
Eigenstate No. 38 energy= -10667.4802174081
38 1.000000
Eigenstate No. 39 energy= -10667.4799242736
39 1.000000
Eigenstate No. 40 energy= -10667.4786666123
40 1.000000
Eigenstate No. 41 energy= -10667.4785680162
41 1.000000
Eigenstate No. 42 energy= -10667.4331737476
42 1.000000
Eigenstate No. 43 energy= -10667.4331310746
43 1.000000
Eigenstate No. 44 energy= -10667.4324066621
44 1.000000
Eigenstate No. 45 energy= -10667.4308715358
45 1.000000
Eigenstate No. 46 energy= -10667.4306974269
46 1.000000
Eigenstate No. 47 energy= -10667.4156007188
47 1.000000
Eigenstate No. 48 energy= -10667.4155463094
48 1.000000
Eigenstate No. 49 energy= -10667.4152881786
49 1.000000
Eigenstate No. 50 energy= -10667.4151379589
50 1.000000
Eigenstate No. 51 energy= -10667.4138662627
51 1.000000
Eigenstate No. 52 energy= -10667.4136293252
52 1.000000
Eigenstate No. 53 energy= -10667.4131092629
53 1.000000
Eigenstate No. 54 energy= -10667.4124186691
54 1.000000
Eigenstate No. 55 energy= -10667.4123414780
55 1.000000
Eigenstate No. 56 energy= -10667.4121265577
56 1.000000
Eigenstate No. 57 energy= -10667.4120786076
57 1.000000
Eigenstate No. 58 energy= -10667.4103980421
58 1.000000
Eigenstate No. 59 energy= -10667.4102159097
59 1.000000
Eigenstate No. 60 energy= -10667.4057673072
60 1.000000
Eigenstate No. 61 energy= -10667.4056712415
61 1.000000
Eigenstate No. 62 energy= -10667.4035831005
62 1.000000
Eigenstate No. 63 energy= -10667.3994440052
63 1.000000
Eigenstate No. 64 energy= -10667.3992019988
64 1.000000
Eigenstate No. 65 energy= -10667.3975529222
65 1.000000
Eigenstate No. 66 energy= -10667.3973954841
66 1.000000
Eigenstate No. 67 energy= -10667.3952304518
67 1.000000
Eigenstate No. 68 energy= -10667.3945354898
68 1.000000
Eigenstate No. 69 energy= -10667.3940749392
69 1.000000
Eigenstate No. 70 energy= -10667.3691906098
70 1.000000
Eigenstate No. 71 energy= -10667.3691026183
71 1.000000
Eigenstate No. 72 energy= -10667.3689746393
72 1.000000
Eigenstate No. 73 energy= -10667.3686463962
73 1.000000
Eigenstate No. 74 energy= -10667.3686142160
74 1.000000
Eigenstate No. 75 energy= -10667.3680790727
75 1.000000
Eigenstate No. 76 energy= -10667.3662861853
76 1.000000
Eigenstate No. 77 energy= -10667.3660811569
77 1.000000
Eigenstate No. 78 energy= -10667.3652772274
78 1.000000
Eigenstate No. 79 energy= -10667.3644471488
79 1.000000
Eigenstate No. 80 energy= -10667.3643197752
80 1.000000
Eigenstate No. 81 energy= -10667.3437229858
81 1.000000
Eigenstate No. 82 energy= -10667.3422094785
82 1.000000
Eigenstate No. 83 energy= -10667.3421060229
83 1.000000
Eigenstate No. 84 energy= -10667.3418902719
84 1.000000
Eigenstate No. 85 energy= -10667.3415597105
85 1.000000
Eigenstate No. 86 energy= -10667.3414720014
86 1.000000
Eigenstate No. 87 energy= -10667.3410719767
87 1.000000
Eigenstate No. 88 energy= -10667.3409395342
88 1.000000
Eigenstate No. 89 energy= -10667.3405580000
89 1.000000
Eigenstate No. 90 energy= -10667.3396923478
90 1.000000
Eigenstate No. 91 energy= -10667.3392672773
91 1.000000
Eigenstate No. 92 energy= -10667.3390982802
92 1.000000
Eigenstate No. 93 energy= -10667.3383991353
93 1.000000
Eigenstate No. 94 energy= -10667.3376863762
94 1.000000
Eigenstate No. 95 energy= -10667.3375311453
95 1.000000
Eigenstate No. 96 energy= -10667.3367281327
96 1.000000
Eigenstate No. 97 energy= -10667.2800400009
97 1.000000
Eigenstate No. 98 energy= -10667.2800378080
98 1.000000
Eigenstate No. 99 energy= -10667.2785842101
99 1.000000
Eigenstate No. 100 energy= -10667.2776027128
100 1.000000
Eigenstate No. 101 energy= -10667.2775683081
101 1.000000
Eigenstate No. 102 energy= -10667.2622763442
102 1.000000
Eigenstate No. 103 energy= -10667.2622503815
103 1.000000
Eigenstate No. 104 energy= -10667.2618791968
104 1.000000
Eigenstate No. 105 energy= -10667.2618538758
105 1.000000
Eigenstate No. 106 energy= -10667.2603183304
106 1.000000
Eigenstate No. 107 energy= -10667.2600742175
107 1.000000
Eigenstate No. 108 energy= -10667.2595584581
108 1.000000
Eigenstate No. 109 energy= -10667.2594262330
109 1.000000
Eigenstate No. 110 energy= -10667.2590507267
110 1.000000
Eigenstate No. 111 energy= -10667.2589371341
111 1.000000
Eigenstate No. 112 energy= -10667.2586738794
112 1.000000
Eigenstate No. 113 energy= -10667.2576468318
113 1.000000
Eigenstate No. 114 energy= -10667.2568757886
114 1.000000
Eigenstate No. 115 energy= -10667.2567018270
115 1.000000
Eigenstate No. 116 energy= -10667.2522071740
116 1.000000
Eigenstate No. 117 energy= -10667.2514583823
117 1.000000
Eigenstate No. 118 energy= -10667.2499017163
118 1.000000
Eigenstate No. 119 energy= -10667.2373422974
119 1.000000
Eigenstate No. 120 energy= -10667.2370649288
120 1.000000
Eigenstate No. 121 energy= -10667.2357530848
121 1.000000
Eigenstate No. 122 energy= -10667.2356867304
122 1.000000
Eigenstate No. 123 energy= -10667.2342774399
123 1.000000
Eigenstate No. 124 energy= -10667.2340363218
124 1.000000
Eigenstate No. 125 energy= -10667.2323786093
125 1.000000
Eigenstate No. 126 energy= -10667.1041851657
126 1.000000
Eigenstate No. 127 energy= -10666.7468270748
127 1.000000
Eigenstate No. 128 energy= -10666.5714355605
128 1.000000
Eigenstate No. 129 energy= -10666.5713140962
129 1.000000
Eigenstate No. 130 energy= -10666.5711341771
130 1.000000
Eigenstate No. 131 energy= -10666.5709194949
131 1.000000
Eigenstate No. 132 energy= -10666.5708712798
132 1.000000
Eigenstate No. 133 energy= -10666.5706071172
133 1.000000
Eigenstate No. 134 energy= -10666.5705067721
134 1.000000
Eigenstate No. 135 energy= -10666.5703051997
135 1.000000
Eigenstate No. 136 energy= -10666.5702155791
136 1.000000
Eigenstate No. 137 energy= -10666.5701068907
137 1.000000
Eigenstate No. 138 energy= -10666.5700105203
138 1.000000
Eigenstate No. 139 energy= -10666.5520795470
139 1.000000
Eigenstate No. 140 energy= -10666.5519405348
140 1.000000
Eigenstate No. 141 energy= -10666.5517363621
141 1.000000
Eigenstate No. 142 energy= -10666.5517321877
142 1.000000
Eigenstate No. 143 energy= -10666.5514312194
143 1.000000
Eigenstate No. 144 energy= -10666.5512079440
144 1.000000
Eigenstate No. 145 energy= -10666.5511843915
145 1.000000
Eigenstate No. 146 energy= -10666.5507099125
146 1.000000
Eigenstate No. 147 energy= -10666.5506662031
147 1.000000
Eigenstate No. 148 energy= -10666.5504936070
148 1.000000
Eigenstate No. 149 energy= -10666.5424006843
149 1.000000
Eigenstate No. 150 energy= -10666.5423802275
150 1.000000
Eigenstate No. 151 energy= -10666.5418739073
151 1.000000
Eigenstate No. 152 energy= -10666.5418414693
152 1.000000
Eigenstate No. 153 energy= -10666.5412076771
153 1.000000
Eigenstate No. 154 energy= -10666.5411500675
154 1.000000
Eigenstate No. 155 energy= -10666.5409692931
155 1.000000
Eigenstate No. 156 energy= -10666.5409294807
156 1.000000
Eigenstate No. 157 energy= -10666.5407037368
157 1.000000
Eigenstate No. 158 energy= -10666.5406820651
158 1.000000
Eigenstate No. 159 energy= -10666.5405916693
159 1.000000
Eigenstate No. 160 energy= -10666.5401084524
160 1.000000
Eigenstate No. 161 energy= -10666.5400761143
161 1.000000
Eigenstate No. 162 energy= -10666.5386753449
162 1.000000
Eigenstate No. 163 energy= -10666.5386613785
163 1.000000
Eigenstate No. 164 energy= -10666.5225234215
164 1.000000
Eigenstate No. 165 energy= -10666.5224770703
165 1.000000
Eigenstate No. 166 energy= -10666.5220252490
166 1.000000
Eigenstate No. 167 energy= -10666.5217222987
167 1.000000
Eigenstate No. 168 energy= -10666.5206211371
168 1.000000
Eigenstate No. 169 energy= -10666.5205243498
169 1.000000
Eigenstate No. 170 energy= -10666.5203598632
170 1.000000
Eigenstate No. 171 energy= -10666.5201670078
171 1.000000
Eigenstate No. 172 energy= -10666.4895039669
172 1.000000
Eigenstate No. 173 energy= -10666.4892662197
173 1.000000
Eigenstate No. 174 energy= -10666.4881781305
174 1.000000
Eigenstate No. 175 energy= -10666.4874117491
175 1.000000
Eigenstate No. 176 energy= -10666.4872801262
176 1.000000
Eigenstate No. 177 energy= -10666.4865036659
177 1.000000
Eigenstate No. 178 energy= -10666.4863055326
178 1.000000
Eigenstate No. 179 energy= -10666.4859831540
179 1.000000
Eigenstate No. 180 energy= -10666.4859627932
180 1.000000
Eigenstate No. 181 energy= -10666.4854956306
181 1.000000
Eigenstate No. 182 energy= -10666.4854307785
182 1.000000
Eigenstate No. 183 energy= -10666.4853334889
183 1.000000
Eigenstate No. 184 energy= -10666.4852627568
184 1.000000
Eigenstate No. 185 energy= -10666.4848414070
185 1.000000
Eigenstate No. 186 energy= -10666.4848131822
186 1.000000
Eigenstate No. 187 energy= -10666.4845870611
187 1.000000
Eigenstate No. 188 energy= -10666.4845766835
188 1.000000
Eigenstate No. 189 energy= -10666.4839992946
189 1.000000
Eigenstate No. 190 energy= -10666.4839668637
190 1.000000
Eigenstate No. 191 energy= -10666.4829531994
191 1.000000
Eigenstate No. 192 energy= -10666.4828581172
192 1.000000
Eigenstate No. 193 energy= -10666.4824001460
193 1.000000
Eigenstate No. 194 energy= -10666.4822420594
194 1.000000
Eigenstate No. 195 energy= -10666.4821101294
195 1.000000
Eigenstate No. 196 energy= -10666.4817742593
196 1.000000
Eigenstate No. 197 energy= -10666.4817113477
197 1.000000
Eigenstate No. 198 energy= -10666.4816002570
198 1.000000
Eigenstate No. 199 energy= -10666.4815648789
199 1.000000
Eigenstate No. 200 energy= -10666.4803402798
200 1.000000
Eigenstate No. 201 energy= -10666.4803354878
201 1.000000
Eigenstate No. 202 energy= -10666.4671995028
202 1.000000
Eigenstate No. 203 energy= -10666.4669304257
203 1.000000
Eigenstate No. 204 energy= -10666.4664386098
204 1.000000
Eigenstate No. 205 energy= -10666.4657347702
205 1.000000
Eigenstate No. 206 energy= -10666.4656890699
206 1.000000
Eigenstate No. 207 energy= -10666.4653579141
207 1.000000
Eigenstate No. 208 energy= -10666.4652724785
208 1.000000
Eigenstate No. 209 energy= -10666.4649256767
209 1.000000
Eigenstate No. 210 energy= -10666.4646398875
210 1.000000
Eigenstate No. 211 energy= -10666.4646204066
211 1.000000
Eigenstate No. 212 energy= -10666.4644989295
212 1.000000
Eigenstate No. 213 energy= -10666.4623510070
213 1.000000
Eigenstate No. 214 energy= -10666.4622961938
214 1.000000
Eigenstate No. 215 energy= -10666.4614574798
215 1.000000
Eigenstate No. 216 energy= -10666.4600138635
216 1.000000
Eigenstate No. 217 energy= -10666.4599946682
217 1.000000
Eigenstate No. 218 energy= -10666.4319750884
218 1.000000
Eigenstate No. 219 energy= -10666.4317086307
219 1.000000
Eigenstate No. 220 energy= -10666.4315495227
220 1.000000
Eigenstate No. 221 energy= -10666.4315358257
221 1.000000
Eigenstate No. 222 energy= -10666.4307465632
222 1.000000
Eigenstate No. 223 energy= -10666.4306183991
223 1.000000
Eigenstate No. 224 energy= -10666.4299955132
224 1.000000
Eigenstate No. 225 energy= -10666.3789207847
225 1.000000
Eigenstate No. 226 energy= -10666.3788094095
226 1.000000
Eigenstate No. 227 energy= -10666.3783520396
227 1.000000
Eigenstate No. 228 energy= -10666.3780696579
228 1.000000
Eigenstate No. 229 energy= -10666.3777057921
229 1.000000
Eigenstate No. 230 energy= -10666.3772685729
230 1.000000
Eigenstate No. 231 energy= -10666.3770047881
231 1.000000
Eigenstate No. 232 energy= -10666.3765527613
232 1.000000
Eigenstate No. 233 energy= -10666.3762369650
233 1.000000
Eigenstate No. 234 energy= -10666.2719169356
234 1.000000
Eigenstate No. 235 energy= -10666.2708537824
235 1.000000
Eigenstate No. 236 energy= -10666.2690890397
236 1.000000
Eigenstate No. 237 energy= -10666.2686469117
237 1.000000
Eigenstate No. 238 energy= -10666.2672421822
238 1.000000
Eigenstate No. 239 energy= -10666.2670050200
239 1.000000
Eigenstate No. 240 energy= -10666.2661835382
240 1.000000
Dipole printing threshold changed to 1.00000000E-05
Printing threshold changed to 1.00000000E-05 since quadrupole printing threshold is given
Quadrupole printing threshold changed to 1.00000000E-05
Electric-quadrupole - electric-quadrupole not included
Electric-dipole - electric-octupole not included
Electric-dipole - magnetic-quadrupole not included
++ Second-order contribution to the transition strengths (spin-free states):
-------------------------------------------------------------------------
for osc. strength at least 1.00000000E-05
From To Osc. strength
-------------------------------
1 63 1.49974763E-05
2 64 1.60315446E-05
3 65 1.43039991E-05
4 66 1.35159615E-05
5 67 1.34642727E-05
7 69 1.03613655E-05
-------------------------------
--
****************************************************************************************************
* *
* Spin-orbit section *
* *
****************************************************************************************************I tried running the calculation with only one processor, and with 8 processors, but I am getting the same result. However, I tried another calculation using SA-CASSCF. The active space consisted of one electron in the seven 4f orbitals. I computed the seven possible doublet states. After this, I used RASSI and it worked perfectly.
Thanks in advance for your help.
Last edited by asauza (2024-10-11 19:31:58)
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