echo
restart Pd26
charge -1
title Pd26
geometry
Pd 0.0000000 0.0000000 -2.3898578
Pd -2.3559749 1.3484216 -2.2197693
Pd -2.3559749 -1.3484216 -2.2197693
Pd 0.0102201 -2.7145449 -2.2197693
Pd 2.3457548 -1.3661234 -2.2197693
Pd 2.3457548 1.3661234 -2.2197693
Pd 0.0102201 2.7145449 -2.2197693
Pd -1.5538225 0.0000000 0.0000000
Pd -1.6177914 -2.8020968 0.0000000
Pd 0.7769112 -1.3456498 0.0000000
Pd 0.7769112 1.3456498 0.0000000
Pd -1.6177914 2.8020968 0.0000000
Pd -3.8963130 1.3540399 0.0000000
Pd -3.8963130 -1.3540399 0.0000000
Pd 3.1207894 -2.6972861 0.0000000
Pd 3.1207894 2.6972861 0.0000000
Pd 3.2355827 0.0000000 0.0000000
Pd 0.7755236 -4.0513260 0.0000000
Pd 0.7755236 4.0513260 0.0000000
Pd 0.0000000 0.0000000 2.3898578
Pd -2.3559749 1.3484216 2.2197693
Pd -2.3559749 -1.3484216 2.2197693
Pd 0.0102201 -2.7145449 2.2197693
Pd 2.3457548 -1.3661234 2.2197693
Pd 2.3457548 1.3661234 2.2197693
Pd 0.0102201 2.7145449 2.2197693
end
BASIS "ao basis" PRINT
Pd S
208.1230000 0.0007270 -0.0001890 0.0008000
22.8525000 -0.0409280 0.0098180 -0.0417810
14.2986000 0.1922850 -0.0528760 0.1593620
5.4880100 -0.6501040 0.2035110 -0.5231230
1.3253200 0.8565530 -0.3639350 1.4917730
0.5989570 0.4438760 -0.2582190 -0.7916960
0.1209830 0.0178500 0.5704320 -1.5172540
Pd S
0.0434590 1.0000000
Pd P
14.0509000 0.0379970 -0.0093130 -0.0186030
7.1390600 -0.2040770 0.0546710 0.1098650
1.8300700 0.5137680 -0.1661610 -0.3664000
0.8583350 0.4942400 -0.1858420 -0.3473160
0.3772750 0.1402910 0.0731610 0.4820340
0.1256960 0.0051570 0.5861720 0.7096400
Pd P
0.0426590 1.0000000
Pd D
19.2539000 0.0066240 -0.0078390
10.5848000 -0.0184110 0.0218380
2.4561900 0.2633960 -0.3691550
1.0352900 0.4524480 -0.4309590
0.4020080 0.3758330 0.3749650
Pd D
0.1370570 1.0000000
Pd F
1.1484000 1.0000000
END
ECP
Pd nelec 28
Pd ul
2 1.0000000 0.0000000
Pd S
2 12.79882500 240.26278900
2 5.80052800 34.72996100
Pd P
2 11.87469700 56.74692900
2 11.47433500 113.44441700
2 5.51599900 9.34563900
2 5.24804300 18.34544700
Pd D
2 8.50221200 28.59555400
2 7.98332400 43.45392100
2 3.10762800 1.85228600
2 2.47673400 1.40676500
Pd F
2 9.67957100 -10.98725500
2 9.69134900 -14.62619000
END
dft
odft
grid xfine
convergence energy 1e-8
xc PBE0
mult 2
end
task dft optimize
##########
This input file end like this
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
!! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated
Symmetry fudging
Numbering of irreducible representations:
1 a1' 2 a1" 3 a2' 4 a2" 5 e'
6 e"
Orbital symmetries:
1 a1' 2 e' 3 e' 4 a2" 5 a1'
6 a1' 7 a2" 8 e' 9 e' 10 e"
11 e" 12 e' 13 e' 14 e" 15 e"
16 a2' 17 a1" 18 a1' 19 e' 20 e'
21 e' 22 e' 23 a1' 24 a2' 25 e'
26 e' 27 a2" 28 e" 29 e" 30 e'
31 e' 32 a2' 33 a1' 34 e' 35 e'
36 e" 37 e" 38 e' 39 e' 40 a1'
41 a2" 42 a2" 43 a1' 44 e" 45 e"
46 e' 47 e' 48 a2" 49 a1' 50 e"
51 e" 52 e' 53 e' 54 a2' 55 e"
56 e" 57 e' 58 e' 59 a1" 60 a2"
61 e" 62 e" 63 e' 64 e' 65 a1'
66 e" 67 e" 68 e' 69 e' 70 a2'
71 a1" 72 e' 73 e' 74 e" 75 e"
76 a2' 77 a1" 78 e' 79 e' 80 a2'
81 a2" 82 e" 83 e" 84 a1' 85 e'
86 e' 87 a1' 88 e' 89 e' 90 e'
91 e' 92 a2' 93 a1' 94 a2" 95 e'
96 e' 97 e" 98 e" 99 e" 100 e"
101 a1" 102 e' 103 e' 104 a2' 105 a1'
106 a1' 107 a2" 108 a1' 109 e' 110 e'
111 e" 112 e" 113 e' 114 e' 115 a2"
116 e' 117 e' 118 e" 119 e" 120 e'
121 e' 122 a1' 123 a1" 124 e" 125 e"
126 a2' 127 e' 128 e' 129 a1' 130 a2"
131 a1' 132 e' 133 e' 134 e" 135 e"
136 a1' 137 e' 138 e' 139 a2" 140 e"
141 e" 142 e' 143 e' 144 e" 145 e"
146 a1" 147 a2" 148 a2" 149 a1' 150 a2"
151 e' 152 e' 153 e" 154 e" 155 a1'
156 e' 157 e' 158 e' 159 e' 160 a2'
161 e" 162 e" 163 e" 164 e" 165 e'
166 e' 167 e" 168 e" 169 a1' 170 a1'
171 e" 172 e" 173 e' 174 e' 175 e'
176 e' 177 a1" 178 e' 179 e' 180 a2"
181 e" 182 e" 183 a2' 184 e' 185 e'
186 a2' 187 a1" 188 e" 189 e" 190 e'
191 e' 192 a2" 193 e" 194 e" 195 a1'
196 a2' 197 e' 198 e' 199 e' 200 e'
201 a2" 202 a2' 203 e' 204 e' 205 a1"
206 e" 207 e" 208 a2' 209 e' 210 e'
211 e' 212 e' 213 a1' 214 a2" 215 e"
216 e" 217 e" 218 e" 219 e" 220 e"
221 a2' 222 a1" 223 a1' 224 e' 225 e'
226 a1" 227 e" 228 e" 229 e" 230 e"
231 e' 232 e' 233 a1" 234 a2' 235 a1'
236 e' 237 e' 238 a2" 239 a1' 240 e"
241 e" 242 e' 243 e' 244 a1' 245 e'
Time after variat. SCF: 14.9
Time prior to 1st pass: 15.0
Integral file = ./Pd26.aoints.00
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 78045
No. of bits per label = 16 No. of bits per value = 64
#quartets = 1.026D+08 #integrals = 1.268D+10 #direct = 0.0% #cached =100.0%
File balance: exchanges= 36 moved= 19613 time= 527.2
Grid_pts file = ./Pd26.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 35 Max. recs in file = 406101
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
Symmetry fudging
Warning: spatial symmetry breaking: alpha = 2.92D-04
Warning: spatial symmetry breaking: beta = 2.94D-04
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.63 12630692
Stack Space remaining (MW): 13.10 13096732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -3314.4892199417 -1.67D+04 1.06D+01 3.33D+00 1218.2
1.06D+01 3.31D+00
Warning: spatial symmetry breaking: alpha = 2.30D-04
Warning: spatial symmetry breaking: beta = 2.32D-04
d= 0,ls=0.5,diis 2 -3311.5652864119 2.92D+00 2.38D+00 7.40D+00 1551.9
2.38D+00 7.37D+00
Warning: spatial symmetry breaking: alpha = 2.22D-04
Warning: spatial symmetry breaking: beta = 2.24D-04
d= 0,ls=0.5,diis 3 -3313.4703326942 -1.91D+00 8.55D-01 1.23D+00 1639.0
8.59D-01 1.22D+00
Warning: spatial symmetry breaking: alpha = 2.18D-04
Warning: spatial symmetry breaking: beta = 2.19D-04
d= 0,ls=0.5,diis 4 -3313.7841825794 -3.14D-01 4.76D-01 7.87D-01 1728.1
4.79D-01 7.82D-01
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