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- Input:
- &caspt2
- multistate
- 2 1 2
- maxiter
- 100
- shift
- 0.3
- Output:
- --- Start Module: caspt2 at Mon Jul 10 09:28:44 2017
- ----------------------------------------------------------------------------------------------------
- DGA/MPI-2 Parallel Environment: 8 Molcas's processes are running on 1 node(s) x 8 cores each
- ----------------------------------------------------------------------------------------------------
- ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
- &CASPT2
- launched 8 MPI processes, running in PARALLEL mode (work-sharing enabled)
- available to each process: 8.0 GB of memory, 1 thread
- ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
- Cholesky algorithm in CASPT2 = 1
- Header of the ONEINT file:
- --------------------------
- Integrals generated by seward 4.2.0 , Mon Jul 10 09:25:57 2017
- Cartesian coordinates in Angstrom:
- -----------------------------------------------------
- No. Label X Y Z
- -----------------------------------------------------
- 1 C1 -2.73946778 -1.19860153 -3.31393607
- 2 C2 -2.70508707 -1.67429729 -1.97391321
- 3 C3 -2.16318322 -2.90293793 -1.64180420
- 4 C4 -1.69380284 -3.73348692 -2.66903553
- 5 C5 -1.67925907 -3.26425081 -4.00535391
- 6 C6 -2.19885733 -2.01797018 -4.32684790
- 7 H7 -3.13129439 -1.08166785 -1.18486790
- 8 H8 -2.11745102 -3.28751767 -0.60990402
- 9 H9 -1.28727144 -3.90769644 -4.78622788
- 10 H10 -2.24710772 -1.67977130 -5.36090163
- 11 C11 -1.92470692 -5.19466990 -2.37232375
- 12 H12 -2.01432148 -5.29012150 -1.27971442
- 13 H13 -2.93106212 -5.35823057 -2.78942763
- 14 N14 -0.93641243 -6.11493808 -2.96328988
- 15 H15 -0.76945103 -6.92489506 -2.36279760
- 16 S16 0.58103449 -5.34697963 -3.23091831
- 17 O17 1.59867278 -6.18337893 -2.61753948
- 18 O18 0.70585682 -4.99024640 -4.63331481
- 19 C19 0.56852300 -3.84163302 -2.15215317
- 20 C20 0.81060927 -4.28068894 -0.84268885
- 21 C21 1.01505487 -2.56037157 -2.57221078
- 22 C22 1.60754203 -3.50379074 -0.01039380
- 23 H23 0.45787005 -5.26977506 -0.52335021
- 24 C24 1.81632817 -1.80010236 -1.72351010
- 25 H25 0.73908843 -2.14734068 -3.54340799
- 26 C26 2.14352841 -2.26919683 -0.43048377
- 27 H27 1.85483354 -3.90746094 0.96715692
- 28 H28 2.21642747 -0.83855080 -2.07685841
- 29 C29 -3.29144008 0.09225142 -3.66715163
- 30 N30 -3.72164550 1.13213342 -3.97217938
- 31 C31 3.03416379 -1.42390826 0.46193385
- 32 H32 2.55397006 -0.46700278 0.71775148
- 33 H33 3.32360102 -1.92192802 1.39838814
- 34 H34 3.94270437 -1.15952809 -0.08897392
- -----------------------------------------------------
- Nuclear repulsion energy = 1697.34449869
- ++ Wave function specifications:
- -----------------------------
- Number of closed shell electrons 96
- Number of electrons in active shells 6
- Max number of holes in RAS1 space 0
- Max number of electrons in RAS3 space 0
- Number of inactive orbitals 48
- Number of active orbitals 6
- Number of secondary orbitals 276
- Spin quantum number 0.0
- State symmetry 1
- Number of CSFs 175
- Number of root(s) available 2
- Root passed to geometry opt. 2
- A file JOBMIX will be created.
- This is a MULTI-STATE CASSCF reference
- Number of CI roots used 2
- These are: 1 2
- --
- ++ Orbital specifications:
- -----------------------
- Symmetry species 1
- a
- Frozen orbitals 24
- Inactive orbitals 48
- Active orbitals 6
- Secondary orbitals 276
- Deleted orbitals 0
- Number of basis functions 354
- --
- Type of Fock operator: STANDARD
- Type of 0-order Hamiltonian: STANDARD WITH DEFAULT IPEA
- "IP-EA" denominator shift = 0.25
- Extra denominator shift = 0.30
- The input orbitals and the CI vector will be transformed.
- --------------------------------------------------------------------------------
- Estimated memory requirements:
- POLY3 : 262414
- RHS: 11924046
- SIGMA : 25020450
- PRPCTL: 0
- Available workspace: 899801184
- ++ CASPT2 computation 1
- ********************************************************************************
- Multi-State initialization phase begins for group 1
- --------------------------------------------------------------------------------
- The internal wave function representation has been changed to use quasi-canoni
- cal orbitals:
- those which diagonalize the Fock matrix within inactive-inactive,
- active-active and virtual-virtual submatrices.
- ++ Molecular orbitals:
- -------------------
- Title: Quasi-canonical orbitals
- Molecular orbitals for symmetry species 1: a
- Basis set list:
- 1 C1 1s 72 C6 2s 143 H15 1s 214 C20 3py 285 C26 3d0
- 2 C1 2s 73 C6 3s 144 H15 2s 215 C20 2pz 286 C26 3d1+
- 3 C1 3s 74 C6 2px 145 H15 2px 216 C20 3pz 287 C26 3d2+
- 4 C1 2px 75 C6 3px 146 H15 2py 217 C20 3d2- 288 H27 1s
- 5 C1 3px 76 C6 2py 147 H15 2pz 218 C20 3d1- 289 H27 2s
- 6 C1 2py 77 C6 3py 148 S16 1s 219 C20 3d0 290 H27 2px
- 7 C1 3py 78 C6 2pz 149 S16 2s 220 C20 3d1+ 291 H27 2py
- 8 C1 2pz 79 C6 3pz 150 S16 3s 221 C20 3d2+ 292 H27 2pz
- 9 C1 3pz 80 C6 3d2- 151 S16 4s 222 C21 1s 293 H28 1s
- 10 C1 3d2- 81 C6 3d1- 152 S16 2px 223 C21 2s 294 H28 2s
- 11 C1 3d1- 82 C6 3d0 153 S16 3px 224 C21 3s 295 H28 2px
- 12 C1 3d0 83 C6 3d1+ 154 S16 4px 225 C21 2px 296 H28 2py
- 13 C1 3d1+ 84 C6 3d2+ 155 S16 2py 226 C21 3px 297 H28 2pz
- 14 C1 3d2+ 85 H7 1s 156 S16 3py 227 C21 2py 298 C29 1s
- 15 C2 1s 86 H7 2s 157 S16 4py 228 C21 3py 299 C29 2s
- 16 C2 2s 87 H7 2px 158 S16 2pz 229 C21 2pz 300 C29 3s
- 17 C2 3s 88 H7 2py 159 S16 3pz 230 C21 3pz 301 C29 2px
- 18 C2 2px 89 H7 2pz 160 S16 4pz 231 C21 3d2- 302 C29 3px
- 19 C2 3px 90 H8 1s 161 S16 3d2- 232 C21 3d1- 303 C29 2py
- 20 C2 2py 91 H8 2s 162 S16 3d1- 233 C21 3d0 304 C29 3py
- 21 C2 3py 92 H8 2px 163 S16 3d0 234 C21 3d1+ 305 C29 2pz
- 22 C2 2pz 93 H8 2py 164 S16 3d1+ 235 C21 3d2+ 306 C29 3pz
- 23 C2 3pz 94 H8 2pz 165 S16 3d2+ 236 C22 1s 307 C29 3d2-
- 24 C2 3d2- 95 H9 1s 166 O17 1s 237 C22 2s 308 C29 3d1-
- 25 C2 3d1- 96 H9 2s 167 O17 2s 238 C22 3s 309 C29 3d0
- 26 C2 3d0 97 H9 2px 168 O17 3s 239 C22 2px 310 C29 3d1+
- 27 C2 3d1+ 98 H9 2py 169 O17 2px 240 C22 3px 311 C29 3d2+
- 28 C2 3d2+ 99 H9 2pz 170 O17 3px 241 C22 2py 312 N30 1s
- 29 C3 1s 100 H10 1s 171 O17 2py 242 C22 3py 313 N30 2s
- 30 C3 2s 101 H10 2s 172 O17 3py 243 C22 2pz 314 N30 3s
- 31 C3 3s 102 H10 2px 173 O17 2pz 244 C22 3pz 315 N30 2px
- 32 C3 2px 103 H10 2py 174 O17 3pz 245 C22 3d2- 316 N30 3px
- 33 C3 3px 104 H10 2pz 175 O17 3d2- 246 C22 3d1- 317 N30 2py
- 34 C3 2py 105 C11 1s 176 O17 3d1- 247 C22 3d0 318 N30 3py
- 35 C3 3py 106 C11 2s 177 O17 3d0 248 C22 3d1+ 319 N30 2pz
- 36 C3 2pz 107 C11 3s 178 O17 3d1+ 249 C22 3d2+ 320 N30 3pz
- 37 C3 3pz 108 C11 2px 179 O17 3d2+ 250 H23 1s 321 N30 3d2-
- 38 C3 3d2- 109 C11 3px 180 O18 1s 251 H23 2s 322 N30 3d1-
- 39 C3 3d1- 110 C11 2py 181 O18 2s 252 H23 2px 323 N30 3d0
- 40 C3 3d0 111 C11 3py 182 O18 3s 253 H23 2py 324 N30 3d1+
- 41 C3 3d1+ 112 C11 2pz 183 O18 2px 254 H23 2pz 325 N30 3d2+
- 42 C3 3d2+ 113 C11 3pz 184 O18 3px 255 C24 1s 326 C31 1s
- 43 C4 1s 114 C11 3d2- 185 O18 2py 256 C24 2s 327 C31 2s
- 44 C4 2s 115 C11 3d1- 186 O18 3py 257 C24 3s 328 C31 3s
- 45 C4 3s 116 C11 3d0 187 O18 2pz 258 C24 2px 329 C31 2px
- 46 C4 2px 117 C11 3d1+ 188 O18 3pz 259 C24 3px 330 C31 3px
- 47 C4 3px 118 C11 3d2+ 189 O18 3d2- 260 C24 2py 331 C31 2py
- 48 C4 2py 119 H12 1s 190 O18 3d1- 261 C24 3py 332 C31 3py
- 49 C4 3py 120 H12 2s 191 O18 3d0 262 C24 2pz 333 C31 2pz
- 50 C4 2pz 121 H12 2px 192 O18 3d1+ 263 C24 3pz 334 C31 3pz
- 51 C4 3pz 122 H12 2py 193 O18 3d2+ 264 C24 3d2- 335 C31 3d2-
- 52 C4 3d2- 123 H12 2pz 194 C19 1s 265 C24 3d1- 336 C31 3d1-
- 53 C4 3d1- 124 H13 1s 195 C19 2s 266 C24 3d0 337 C31 3d0
- 54 C4 3d0 125 H13 2s 196 C19 3s 267 C24 3d1+ 338 C31 3d1+
- 55 C4 3d1+ 126 H13 2px 197 C19 2px 268 C24 3d2+ 339 C31 3d2+
- 56 C4 3d2+ 127 H13 2py 198 C19 3px 269 H25 1s 340 H32 1s
- 57 C5 1s 128 H13 2pz 199 C19 2py 270 H25 2s 341 H32 2s
- 58 C5 2s 129 N14 1s 200 C19 3py 271 H25 2px 342 H32 2px
- 59 C5 3s 130 N14 2s 201 C19 2pz 272 H25 2py 343 H32 2py
- 60 C5 2px 131 N14 3s 202 C19 3pz 273 H25 2pz 344 H32 2pz
- 61 C5 3px 132 N14 2px 203 C19 3d2- 274 C26 1s 345 H33 1s
- 62 C5 2py 133 N14 3px 204 C19 3d1- 275 C26 2s 346 H33 2s
- 63 C5 3py 134 N14 2py 205 C19 3d0 276 C26 3s 347 H33 2px
- 64 C5 2pz 135 N14 3py 206 C19 3d1+ 277 C26 2px 348 H33 2py
- 65 C5 3pz 136 N14 2pz 207 C19 3d2+ 278 C26 3px 349 H33 2pz
- 66 C5 3d2- 137 N14 3pz 208 C20 1s 279 C26 2py 350 H34 1s
- 67 C5 3d1- 138 N14 3d2- 209 C20 2s 280 C26 3py 351 H34 2s
- 68 C5 3d0 139 N14 3d1- 210 C20 3s 281 C26 2pz 352 H34 2px
- 69 C5 3d1+ 140 N14 3d0 211 C20 2px 282 C26 3pz 353 H34 2py
- 70 C5 3d2+ 141 N14 3d1+ 212 C20 3px 283 C26 3d2- 354 H34 2pz
- 71 C6 1s 142 N14 3d2+ 213 C20 2py 284 C26 3d1-
- Index Energy Occupation Coefficients ...
- 1 0.0000 0.0000 148 S16 1s (-1.000),
- 2 0.0000 0.0000 180 O18 1s ( 1.000),
- 3 0.0000 0.0000 166 O17 1s (-1.000),
- 4 0.0000 0.0000 129 N14 1s (-1.000),
- 5 0.0000 0.0000 312 N30 1s (-1.001),
- 6 0.0000 0.0000 105 C11 1s ( 0.999),
- 7 0.0000 0.0000 43 C4 1s ( 0.999),
- 8 0.0000 0.0000 1 C1 1s (-0.996),
- 9 0.0000 0.0000 274 C26 1s ( 0.999),
- 10 0.0000 0.0000 194 C19 1s ( 0.984),
- 11 0.0000 0.0000 222 C21 1s ( 0.988),
- 12 0.0000 0.0000 298 C29 1s (-0.999),
- 13 0.0000 0.0000 208 C20 1s ( 0.989),
- 14 0.0000 0.0000 15 C2 1s (-0.997),
- 15 0.0000 0.0000 71 C6 1s ( 0.998),
- 16 0.0000 0.0000 255 C24 1s ( 0.993),
- 17 0.0000 0.0000 236 C22 1s (-0.993),
- 18 0.0000 0.0000 29 C3 1s ( 0.998),
- 19 0.0000 0.0000 57 C5 1s (-0.999),
- 20 0.0000 0.0000 326 C31 1s ( 0.999),
- 21 0.0000 0.0000 149 S16 2s ( 0.999),
- 22 0.0000 0.0000 152 S16 2px (-0.581), 155 S16 2py ( 0.399), 158 S16 2pz (-0.709),
- 23 0.0000 0.0000 152 S16 2px (-0.799), 155 S16 2py (-0.443), 158 S16 2pz ( 0.406),
- 24 0.0000 0.0000 155 S16 2py ( 0.802), 158 S16 2pz ( 0.577),
- 25 -1.4692 0.0000 150 S16 3s ( 0.294), 167 O17 2s ( 0.469), 181 O18 2s ( 0.476),
- 26 -1.3556 0.0000 167 O17 2s ( 0.558), 181 O18 2s (-0.568),
- 27 -1.2570 0.0000 130 N14 2s (-0.583),
- 28 -1.2229 0.0000 299 C29 2s ( 0.482), 313 N30 2s ( 0.495),
- 29 -1.1855 0.0000 2 C1 2s ( 0.262), 16 C2 2s ( 0.220), 30 C3 2s ( 0.232), 44 C4 2s ( 0.245),
- 58 C5 2s ( 0.210), 72 C6 2s ( 0.214), 130 N14 2s (-0.171), 299 C29 2s (-0.140),
- 313 N30 2s (-0.236),
- 30 -1.1679 0.0000 195 C19 2s (-0.178), 209 C20 2s (-0.236), 223 C21 2s (-0.225), 237 C22 2s (-0.257),
- 256 C24 2s (-0.247), 275 C26 2s (-0.303),
- 31 -1.0866 0.0000 2 C1 2s ( 0.402), 44 C4 2s (-0.360), 72 C6 2s ( 0.232),
- 32 -1.0515 0.0000 195 C19 2s (-0.241), 209 C20 2s (-0.331), 275 C26 2s ( 0.363), 327 C31 2s ( 0.245),
- 33 -1.0377 0.0000 209 C20 2s ( 0.245), 223 C21 2s (-0.393), 237 C22 2s ( 0.315), 256 C24 2s (-0.291),
- 34 -1.0510 0.0000 16 C2 2s (-0.348), 30 C3 2s (-0.294), 58 C5 2s ( 0.346), 72 C6 2s ( 0.301),
- 35 -0.9728 0.0000 2 C1 2s ( 0.283), 30 C3 2s (-0.190), 58 C5 2s (-0.218), 106 C11 2s ( 0.356),
- 36 -0.9343 0.0000 195 C19 2s (-0.238), 237 C22 2s ( 0.269), 256 C24 2s ( 0.216), 327 C31 2s (-0.349),
- 340 H32 1s (-0.186), 345 H33 1s (-0.184), 350 H34 1s (-0.188),
- 37 -0.8770 0.0000 2 C1 2s (-0.194), 16 C2 2s ( 0.167), 44 C4 2s (-0.274), 72 C6 2s ( 0.204),
- 132 N14 2px (-0.216), 150 S16 3s (-0.293), 167 O17 2s ( 0.219), 181 O18 2s ( 0.231),
- 299 C29 2s (-0.174),
- 38 -0.8688 0.0000 8 C1 2pz (-0.213), 16 C2 2s (-0.269), 30 C3 2s ( 0.283), 50 C4 2pz ( 0.231),
- 58 C5 2s (-0.256), 72 C6 2s ( 0.288), 85 H7 1s (-0.148), 90 H8 1s ( 0.152),
- 100 H10 1s ( 0.152),
- 39 -0.8520 0.0000 199 C19 2py (-0.160), 201 C19 2pz ( 0.168), 209 C20 2s ( 0.243), 223 C21 2s (-0.275),
- 237 C22 2s (-0.271), 256 C24 2s ( 0.292), 281 C26 2pz (-0.162), 288 H27 1s (-0.146),
- 293 H28 1s ( 0.148),
- 40 -0.8246 0.0000 72 C6 2s (-0.166), 106 C11 2s (-0.181), 134 N14 2py (-0.228), 143 H15 1s ( 0.217),
- 150 S16 3s (-0.327), 167 O17 2s ( 0.236), 181 O18 2s ( 0.295), 187 O18 2pz (-0.202),
- 41 -0.8020 0.0000 195 C19 2s (-0.293), 215 C20 2pz ( 0.220), 227 C21 2py ( 0.206), 241 C22 2py (-0.188),
- 262 C24 2pz (-0.191), 275 C26 2s (-0.305), 288 H27 1s ( 0.164), 293 H28 1s ( 0.157),
- 42 -0.7668 0.0000 6 C1 2py (-0.287), 22 C2 2pz (-0.217), 30 C3 2s (-0.164), 36 C3 2pz (-0.172),
- 58 C5 2s (-0.166), 64 C5 2pz ( 0.154), 78 C6 2pz ( 0.202), 90 H8 1s (-0.211),
- 95 H9 1s (-0.209), 299 C29 2s (-0.271), 303 C29 2py ( 0.169), 313 N30 2s ( 0.184),
- 43 -0.7248 0.0000 112 C11 2pz ( 0.204), 119 H12 1s ( 0.188), 134 N14 2py (-0.320), 136 N14 2pz ( 0.173),
- 143 H15 1s ( 0.236), 153 S16 3px ( 0.224), 167 O17 2s (-0.301), 171 O17 2py ( 0.168),
- 44 -0.7040 0.0000 8 C1 2pz ( 0.139), 20 C2 2py ( 0.153), 50 C4 2pz ( 0.139), 110 C11 2py ( 0.174),
- 112 C11 2pz ( 0.181), 119 H12 1s ( 0.134), 132 N14 2px ( 0.265), 153 S16 3px (-0.206),
- 159 S16 3pz ( 0.150), 171 O17 2py (-0.139), 173 O17 2pz ( 0.168), 181 O18 2s ( 0.246),
- 187 O18 2pz (-0.264),
- 45 -0.6874 0.0000 44 C4 2s ( 0.111), 85 H7 1s ( 0.116), 108 C11 2px (-0.133), 110 C11 2py ( 0.129),
- 132 N14 2px ( 0.116), 134 N14 2py (-0.182), 136 N14 2pz (-0.119), 171 O17 2py (-0.193),
- 185 O18 2py (-0.156), 211 C20 2px ( 0.125), 213 C20 2py ( 0.202), 229 C21 2pz ( 0.168),
- 239 C22 2px (-0.107), 243 C22 2pz (-0.111), 250 H23 1s (-0.208), 269 H25 1s (-0.199),
- 275 C26 2s (-0.199), 281 C26 2pz (-0.116), 329 C31 2px ( 0.106), 331 C31 2py ( 0.121),
- 46 -0.6663 0.0000 159 S16 3pz ( 0.167), 167 O17 2s (-0.171), 169 O17 2px (-0.143), 171 O17 2py ( 0.173),
- 181 O18 2s ( 0.167), 187 O18 2pz (-0.176), 199 C19 2py (-0.162), 201 C19 2pz ( 0.193),
- 215 C20 2pz (-0.190), 225 C21 2px ( 0.150), 227 C21 2py ( 0.192), 229 C21 2pz ( 0.150),
- 241 C22 2py ( 0.148), 250 H23 1s (-0.113), 258 C24 2px (-0.134), 262 C24 2pz (-0.215),
- 269 H25 1s (-0.111), 275 C26 2s (-0.120), 279 C26 2py (-0.212), 281 C26 2pz ( 0.116),
- 333 C31 2pz ( 0.176), 345 H33 1s ( 0.161),
- 47 -0.6733 0.0000 2 C1 2s (-0.127), 8 C1 2pz (-0.148), 16 C2 2s ( 0.125), 22 C2 2pz ( 0.189),
- 30 C3 2s (-0.130), 44 C4 2s ( 0.247), 50 C4 2pz (-0.128), 58 C5 2s (-0.156),
- 64 C5 2pz ( 0.143), 76 C6 2py ( 0.201), 78 C6 2pz (-0.135), 85 H7 1s ( 0.232),
- 90 H8 1s (-0.141), 100 H10 1s ( 0.240), 110 C11 2py ( 0.134), 134 N14 2py (-0.184),
- 143 H15 1s ( 0.142), 153 S16 3px ( 0.125), 167 O17 2s (-0.134),
- 48 -0.6603 0.0000 20 C2 2py ( 0.189), 108 C11 2px ( 0.344), 124 H13 1s (-0.299),
- 49 -0.6453 0.0000 8 C1 2pz (-0.115), 62 C5 2py (-0.129), 76 C6 2py ( 0.130), 112 C11 2pz ( 0.131),
- 119 H12 1s ( 0.112), 136 N14 2pz ( 0.189), 159 S16 3pz ( 0.207), 167 O17 2s (-0.162),
- 169 O17 2px (-0.207), 171 O17 2py ( 0.159), 181 O18 2s ( 0.184), 185 O18 2py ( 0.188),
- 187 O18 2pz (-0.201), 199 C19 2py ( 0.116), 201 C19 2pz (-0.108), 211 C20 2px ( 0.104),
- 215 C20 2pz ( 0.135), 227 C21 2py (-0.137), 241 C22 2py (-0.137), 262 C24 2pz ( 0.115),
- 281 C26 2pz (-0.146), 331 C31 2py ( 0.116),
- 50 -0.6366 0.0000 8 C1 2pz (-0.129), 50 C4 2pz (-0.128), 112 C11 2pz ( 0.151), 119 H12 1s ( 0.128),
- 136 N14 2pz ( 0.124), 156 S16 3py ( 0.120), 159 S16 3pz (-0.128), 167 O17 2s ( 0.124),
- 169 O17 2px ( 0.145), 181 O18 2s (-0.181), 187 O18 2pz ( 0.238), 195 C19 2s (-0.187),
- 227 C21 2py ( 0.125), 243 C22 2pz (-0.152), 258 C24 2px (-0.120), 260 C24 2py (-0.198),
- 288 H27 1s (-0.205), 293 H28 1s (-0.224),
- 51 -0.6338 0.0000 36 C3 2pz (-0.127), 62 C5 2py ( 0.143), 90 H8 1s (-0.121), 134 N14 2py ( 0.151),
- 159 S16 3pz ( 0.125), 167 O17 2s (-0.150), 169 O17 2px (-0.158), 181 O18 2s ( 0.146),
- 187 O18 2pz (-0.218), 195 C19 2s (-0.189), 215 C20 2pz ( 0.152), 243 C22 2pz (-0.190),
- 260 C24 2py (-0.169), 269 H25 1s ( 0.123), 288 H27 1s (-0.222), 293 H28 1s (-0.236),
- 52 -0.6258 0.0000 20 C2 2py ( 0.186), 34 C3 2py (-0.196), 36 C3 2pz ( 0.295), 78 C6 2pz ( 0.164),
- 90 H8 1s ( 0.326), 112 C11 2pz (-0.185), 119 H12 1s (-0.169), 173 O17 2pz (-0.190),
- 299 C29 2s (-0.167),
- 53 -0.6118 0.0000 213 C20 2py ( 0.277), 229 C21 2pz (-0.284), 243 C22 2pz (-0.239), 250 H23 1s (-0.254),
- 260 C24 2py ( 0.243), 269 H25 1s ( 0.258), 288 H27 1s (-0.215), 293 H28 1s ( 0.213),
- 54 -0.6210 0.0000 8 C1 2pz ( 0.152), 22 C2 2pz (-0.259), 62 C5 2py (-0.229), 64 C5 2pz (-0.229),
- 78 C6 2pz (-0.206), 85 H7 1s (-0.225), 95 H9 1s ( 0.277), 100 H10 1s ( 0.199),
- 185 O18 2py ( 0.167),
- 55 -0.6014 0.0000 171 O17 2py ( 0.223), 173 O17 2pz ( 0.383), 185 O18 2py ( 0.427),
- 56 -0.5892 0.0000 329 C31 2px (-0.399), 331 C31 2py ( 0.244), 340 H32 1s ( 0.386), 350 H34 1s (-0.333),
- 57 -0.5618 0.0000 331 C31 2py ( 0.311), 333 C31 2pz (-0.350), 345 H33 1s (-0.413), 350 H34 1s ( 0.243),
- 58 -0.5667 0.0000 48 C4 2py ( 0.276), 110 C11 2py (-0.244), 313 N30 2s ( 0.404), 317 N30 2py ( 0.445),
- 59 -0.5532 0.0000 4 C1 2px ( 0.283), 20 C2 2py ( 0.193), 76 C6 2py ( 0.191), 303 C29 2py ( 0.215),
- 313 N30 2s (-0.325), 315 N30 2px ( 0.276), 317 N30 2py (-0.344),
- 60 -0.5296 0.0000 213 C20 2py (-0.181), 229 C21 2pz (-0.177), 239 C22 2px ( 0.158), 241 C22 2py ( 0.184),
- 250 H23 1s ( 0.141), 258 C24 2px ( 0.145), 262 C24 2pz ( 0.185), 277 C26 2px (-0.232),
- 279 C26 2py (-0.237), 281 C26 2pz (-0.231), 329 C31 2px ( 0.251), 331 C31 2py ( 0.258),
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- 241 C22 2py ( 0.503), 262 C24 2pz (-0.445), 279 C26 2py ( 0.511), 281 C26 2pz (-0.492),
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- 334 C31 3pz (-0.316),
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- 86 H7 2s ( 0.366), 90 H8 1s (-0.382), 91 H8 2s (-0.381), 106 C11 2s ( 0.469),
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- 95 H9 1s ( 0.676), 100 H10 1s ( 0.654),
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- 351 H34 2s (-0.454),
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- 340 H32 1s ( 0.407), 341 H32 2s ( 0.328), 350 H34 1s (-0.303), 351 H34 2s (-0.283),
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- 96 H9 2s ( 0.701),
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- 143 H15 1s ( 0.446), 144 H15 2s ( 0.365), 250 H23 1s ( 0.364), 251 H23 2s ( 0.355),
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- 346 H33 2s (-0.805), 351 H34 2s ( 0.458),
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- 96 H9 2s ( 1.042), 119 H12 1s ( 1.050), 120 H12 2s ( 0.816), 288 H27 1s (-0.712),
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- 119 H12 1s ( 0.507), 120 H12 2s ( 0.402), 124 H13 1s (-0.321), 250 H23 1s (-0.417),
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- 332 C31 3py (-0.344), 345 H33 1s (-0.550), 346 H33 2s (-0.578), 350 H34 1s ( 0.563),
- 351 H34 2s ( 0.433),
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- 270 H25 2s ( 1.005), 293 H28 1s (-0.854), 294 H28 2s (-0.721), 334 C31 3pz ( 0.600),
- 345 H33 1s (-1.073), 346 H33 2s (-0.599),
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- 293 H28 1s (-0.748), 294 H28 2s (-0.778), 350 H34 1s ( 0.768), 351 H34 2s ( 0.511),
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- 263 C24 3pz (-0.350), 275 C26 2s ( 0.341), 282 C26 3pz (-0.293), 345 H33 1s ( 0.373),
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- 51 C4 3pz (-0.903), 58 C5 2s (-0.857), 59 C5 3s (-0.561), 62 C5 2py ( 0.738),
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- 275 C26 2s ( 0.739), 276 C26 3s ( 0.448), 327 C31 2s (-0.697), 328 C31 3s (-0.548),
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- 44 C4 2s (-0.414), 50 C4 2pz ( 0.588), 51 C4 3pz ( 0.689), 62 C5 2py (-0.497),
- 63 C5 3py (-0.409), 76 C6 2py (-0.450), 77 C6 3py (-0.406), 159 S16 3pz ( 0.537),
- 199 C19 2py ( 0.786), 200 C19 3py ( 0.658), 213 C20 2py (-0.404), 227 C21 2py ( 0.419),
- 258 C24 2px ( 0.788), 259 C24 3px ( 0.616), 277 C26 2px (-0.416), 281 C26 2pz ( 0.419),
- 282 C26 3pz ( 0.463), 299 C29 2s ( 0.605),
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- 223 C21 2s (-0.578), 239 C22 2px (-0.879), 240 C22 3px (-0.704), 275 C26 2s (-1.038),
- 276 C26 3s (-0.696), 279 C26 2py (-0.524), 280 C26 3py (-0.580), 327 C31 2s ( 1.046),
- 328 C31 3s ( 0.737),
- 231 1.7775 0.0000 2 C1 2s (-1.720), 299 C29 2s ( 2.241), 300 C29 3s ( 1.421), 313 N30 2s (-1.462),
- 232 1.7928 0.0000 2 C1 2s ( 1.484), 3 C1 3s ( 0.866), 44 C4 2s ( 1.004), 48 C4 2py ( 1.180),
- 49 C4 3py ( 1.021), 58 C5 2s (-0.881), 64 C5 2pz (-0.948), 65 C5 3pz (-0.822),
- 95 H9 1s (-0.766), 209 C20 2s (-0.775), 275 C26 2s (-0.830), 299 C29 2s (-0.954),
- 327 C31 2s ( 1.156), 328 C31 3s ( 0.807),
- 233 1.7956 0.0000 44 C4 2s (-0.635), 45 C4 3s (-0.564), 275 C26 2s (-1.120), 276 C26 3s (-0.694),
- 313 N30 2s (-0.641), 327 C31 2s ( 1.054), 328 C31 3s ( 0.751),
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- 20 C2 2py ( 0.586), 32 C3 2px (-0.584), 33 C3 3px (-0.565), 48 C4 2py ( 0.644),
- 62 C5 2py (-0.548), 74 C6 2px ( 0.907), 75 C6 3px ( 0.757), 106 C11 2s ( 0.758),
- 223 C21 2s ( 0.581), 275 C26 2s ( 0.771), 327 C31 2s (-0.896), 328 C31 3s (-0.590),
- 235 1.8246 0.0000 4 C1 2px (-0.602), 5 C1 3px (-0.572), 17 C2 3s (-0.487), 18 C2 2px ( 0.361),
- 20 C2 2py ( 0.367), 30 C3 2s ( 0.711), 34 C3 2py (-0.370), 74 C6 2px ( 0.366),
- 89 H7 2pz ( 0.381), 94 H8 2pz ( 0.433), 239 C22 2px (-0.414), 240 C22 3px (-0.402),
- 279 C26 2py (-0.460), 280 C26 3py (-0.407), 281 C26 2pz (-0.427), 282 C26 3pz (-0.372),
- 299 C29 2s (-0.467), 313 N30 2s ( 0.414), 327 C31 2s ( 0.677), 328 C31 3s ( 0.440),
- 329 C31 2px (-0.484), 340 H32 1s (-0.408),
- 236 1.8318 0.0000 2 C1 2s ( 1.007), 106 C11 2s ( 1.283), 107 C11 3s ( 0.865), 213 C20 2py (-0.705),
- 256 C24 2s (-0.792), 261 C24 3py ( 0.646), 275 C26 2s ( 0.734), 299 C29 2s (-0.873),
- 237 1.8380 0.0000 36 C3 2pz (-0.864), 37 C3 3pz (-0.712), 78 C6 2pz ( 0.662), 79 C6 3pz ( 0.636),
- 90 H8 1s ( 0.591), 112 C11 2pz (-0.798), 119 H12 1s ( 0.675), 156 S16 3py ( 0.637),
- 275 C26 2s (-0.756), 327 C31 2s ( 1.165), 328 C31 3s ( 0.817),
- 238 1.8468 0.0000 209 C20 2s ( 1.026), 210 C20 3s ( 0.946), 211 C20 2px ( 0.854), 212 C20 3px ( 0.808),
- 237 C22 2s (-0.797), 262 C24 2pz ( 0.676), 263 C24 3pz ( 0.754), 277 C26 2px ( 1.046),
- 278 C26 3px ( 0.941), 327 C31 2s (-1.197), 328 C31 3s (-0.760),
- 239 1.8625 0.0000 6 C1 2py (-0.371), 7 C1 3py (-0.383), 16 C2 2s (-0.423), 22 C2 2pz ( 0.406),
- 23 C2 3pz ( 0.434), 36 C3 2pz (-0.514), 37 C3 3pz (-0.419), 62 C5 2py (-0.541),
- 63 C5 3py (-0.471), 64 C5 2pz (-0.381), 78 C6 2pz ( 0.537), 79 C6 3pz ( 0.512),
- 85 H7 1s (-0.390), 90 H8 1s ( 0.484), 100 H10 1s ( 0.376), 106 C11 2s (-0.510),
- 107 C11 3s (-0.430), 195 C19 2s (-0.373), 197 C19 2px (-0.369), 198 C19 3px (-0.419),
- 213 C20 2py (-0.734), 214 C20 3py (-0.559), 224 C21 3s ( 0.425), 225 C21 2px ( 0.540),
- 226 C21 3px ( 0.516), 241 C22 2py ( 0.578), 242 C22 3py ( 0.712), 243 C22 2pz (-0.550),
- 244 C22 3pz (-0.467), 250 H23 1s (-0.544), 260 C24 2py ( 0.463), 261 C24 3py ( 0.404),
- 269 H25 1s ( 0.433), 288 H27 1s ( 0.598), 327 C31 2s (-0.533), 345 H33 1s ( 0.404),
- 240 1.8788 0.0000 156 S16 3py ( 0.966), 199 C19 2py ( 1.164), 200 C19 3py ( 1.115), 209 C20 2s ( 0.588),
- 213 C20 2py (-0.739), 223 C21 2s (-0.584), 250 H23 1s (-0.704),
- 241 1.8867 0.0000 16 C2 2s ( 0.702), 20 C2 2py (-0.688), 36 C3 2pz ( 0.735), 37 C3 3pz ( 0.700),
- 44 C4 2s ( 1.084), 48 C4 2py (-0.938), 49 C4 3py (-0.898), 62 C5 2py ( 0.809),
- 63 C5 3py ( 0.639), 78 C6 2pz (-0.794), 79 C6 3pz (-0.722), 95 H9 1s ( 0.753),
- 106 C11 2s (-1.259), 107 C11 3s (-0.754), 110 C11 2py (-0.701), 112 C11 2pz ( 0.685),
- 229 C21 2pz (-0.704), 230 C21 3pz (-0.630), 243 C22 2pz ( 0.768), 244 C22 3pz ( 0.742),
- 242 1.8954 0.0000 16 C2 2s ( 0.673), 18 C2 2px ( 0.640), 20 C2 2py (-0.705), 22 C2 2pz (-0.945),
- 23 C2 3pz (-0.974), 34 C3 2py (-0.826), 35 C3 3py (-0.692), 36 C3 2pz ( 1.058),
- 37 C3 3pz ( 0.922), 44 C4 2s (-0.873), 46 C4 2px ( 0.665), 47 C4 3px ( 0.647),
- 58 C5 2s ( 0.595), 60 C5 2px (-1.137), 61 C5 3px (-1.036), 62 C5 2py ( 0.669),
- 63 C5 3py ( 0.649), 64 C5 2pz ( 0.757), 65 C5 3pz ( 0.686), 76 C6 2py ( 0.630),
- 78 C6 2pz (-0.953), 79 C6 3pz (-0.793), 85 H7 1s ( 0.991), 90 H8 1s (-0.971),
- 95 H9 1s ( 1.152), 100 H10 1s (-0.760), 256 C24 2s ( 0.641),
- 243 1.9081 0.0000 44 C4 2s ( 0.933), 213 C20 2py (-1.368), 214 C20 3py (-1.205), 223 C21 2s ( 0.688),
- 229 C21 2pz ( 1.211), 230 C21 3pz ( 1.091), 243 C22 2pz (-1.254), 244 C22 3pz (-1.023),
- 250 H23 1s (-1.106), 256 C24 2s (-0.974), 258 C24 2px ( 0.791), 260 C24 2py ( 1.101),
- 261 C24 3py ( 0.964), 269 H25 1s ( 0.941), 288 H27 1s ( 1.041), 293 H28 1s (-0.914),
- 244 1.9197 0.0000 209 C20 2s (-1.399), 260 C24 2py ( 0.844),
- 245 1.9245 0.0000 112 C11 2pz (-0.591), 113 C11 3pz (-0.445), 119 H12 1s ( 0.750), 213 C20 2py ( 0.700),
- 214 C20 3py ( 0.667), 229 C21 2pz (-0.723), 230 C21 3pz (-0.580), 243 C22 2pz ( 0.633),
- 260 C24 2py (-0.882), 261 C24 3py (-0.662), 269 H25 1s (-0.790), 280 C26 3py ( 0.456),
- 293 H28 1s ( 0.590), 295 H28 2px (-0.470), 299 C29 2s (-0.444), 333 C31 2pz ( 0.684),
- 350 H34 1s ( 0.454),
- 246 1.9397 0.0000 18 C2 2px (-0.401), 30 C3 2s ( 0.665), 31 C3 3s ( 0.405), 50 C4 2pz (-0.437),
- 51 C4 3pz (-0.372), 62 C5 2py ( 0.362), 87 H7 2px ( 0.483), 97 H9 2px (-0.484),
- 106 C11 2s (-0.432), 156 S16 3py (-0.394), 159 S16 3pz (-0.694), 160 S16 4pz (-0.527),
- 271 H25 2px (-0.381), 279 C26 2py (-0.423), 280 C26 3py (-0.398), 299 C29 2s (-0.522),
- 333 C31 2pz (-0.557), 345 H33 1s ( 0.365), 350 H34 1s (-0.380),
- 247 1.9458 0.0000 9 C1 3pz (-0.567), 44 C4 2s (-0.695), 50 C4 2pz ( 0.699), 58 C5 2s ( 0.783),
- 223 C21 2s (-1.129), 256 C24 2s ( 0.589),
- 248 1.9522 0.0000 2 C1 2s ( 0.860), 44 C4 2s ( 1.291), 58 C5 2s ( 0.696), 78 C6 2pz (-0.694),
- 79 C6 3pz (-0.713), 197 C19 2px ( 0.727), 198 C19 3px ( 0.774),
- 249 1.9782 0.0000 6 C1 2py (-1.032), 7 C1 3py (-0.775), 30 C3 2s (-1.527), 31 C3 3s (-0.787),
- 44 C4 2s ( 0.995), 45 C4 3s ( 0.827), 72 C6 2s (-1.235), 78 C6 2pz (-1.106),
- 79 C6 3pz (-0.913), 223 C21 2s ( 0.803), 299 C29 2s ( 0.826), 303 C29 2py (-0.771),
- 250 1.9865 0.0000 195 C19 2s (-1.043), 223 C21 2s ( 1.798), 275 C26 2s (-0.967), 299 C29 2s (-0.952),
- 251 1.9973 0.0000 2 C1 2s ( 0.568), 30 C3 2s (-0.556), 50 C4 2pz ( 0.608), 109 C11 3px ( 0.505),
- 112 C11 2pz (-0.626), 113 C11 3pz (-0.646), 119 H12 1s ( 0.660), 156 S16 3py (-0.613),
- 199 C19 2py (-0.994), 200 C19 3py (-0.916), 213 C20 2py ( 0.556), 223 C21 2s ( 0.663),
- 327 C31 2s (-0.544),
- 252 2.0105 0.0000 16 C2 2s ( 1.068), 30 C3 2s (-0.948), 44 C4 2s ( 0.847), 58 C5 2s ( 1.523),
- 76 C6 2py ( 0.858), 77 C6 3py ( 0.978), 209 C20 2s (-0.781), 303 C29 2py ( 1.120),
- 304 C29 3py ( 0.835), 313 N30 2s (-1.198),
- 253 2.0152 0.0000 72 C6 2s (-1.284), 237 C22 2s (-0.795), 299 C29 2s (-0.877), 303 C29 2py (-0.726),
- 313 N30 2s ( 1.351), 314 N30 3s ( 0.796),
- 254 2.0167 0.0000 16 C2 2s ( 0.614), 30 C3 2s (-0.431), 44 C4 2s (-0.511), 58 C5 2s ( 0.597),
- 59 C5 3s ( 0.390), 64 C5 2pz ( 0.436), 65 C5 3pz ( 0.467), 72 C6 2s (-0.503),
- 78 C6 2pz (-0.434), 79 C6 3pz (-0.377), 195 C19 2s (-0.471), 199 C19 2py ( 0.319),
- 215 C20 2pz (-0.504), 216 C20 3pz (-0.469), 237 C22 2s ( 0.615), 277 C26 2px (-0.464),
- 278 C26 3px (-0.347), 322 N30 3d1-( 0.322), 324 N30 3d1+( 0.499), 329 C31 2px ( 0.488),
- 330 C31 3px ( 0.607), 342 H32 2px (-0.311), 350 H34 1s (-0.308),
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- 106 C11 2s ( 1.136), 112 C11 2pz (-0.689), 313 N30 2s (-0.724), 329 C31 2px ( 0.608),
- 330 C31 3px ( 0.646),
- 256 2.0483 0.0000 6 C1 2py ( 0.658), 30 C3 2s ( 1.314), 31 C3 3s ( 0.711), 36 C3 2pz (-0.664),
- 46 C4 2px ( 0.687), 47 C4 3px ( 0.754), 48 C4 2py (-0.757), 58 C5 2s (-0.790),
- 106 C11 2s (-1.179), 112 C11 2pz ( 0.682), 209 C20 2s (-0.860), 299 C29 2s (-1.127),
- 257 2.0567 0.0000 8 C1 2pz ( 0.974), 72 C6 2s ( 1.504), 73 C6 3s ( 1.060), 78 C6 2pz ( 0.794),
- 258 2.0691 0.0000 106 C11 2s (-0.842), 237 C22 2s (-1.045), 299 C29 2s (-0.984), 303 C29 2py (-1.001),
- 304 C29 3py (-0.755), 313 N30 2s ( 1.486), 314 N30 3s ( 0.888),
- 259 2.0937 0.0000 303 C29 2py (-2.240), 304 C29 3py (-1.673), 313 N30 2s ( 2.807), 314 N30 3s ( 1.544),
- 260 2.1030 0.0000 299 C29 2s (-2.510), 313 N30 2s ( 2.248), 314 N30 3s ( 1.458),
- 261 2.1099 0.0000 16 C2 2s (-1.023), 106 C11 2s ( 1.400), 107 C11 3s ( 1.054), 130 N14 2s (-1.685),
- 131 N14 3s (-0.900), 313 N30 2s ( 0.862),
- 262 2.1293 0.0000 44 C4 2s (-1.038), 195 C19 2s ( 1.002), 196 C19 3s ( 0.896), 260 C24 2py ( 1.266),
- 261 C24 3py ( 0.860), 281 C26 2pz (-0.728), 293 H28 1s (-1.129), 327 C31 2s ( 1.449),
- 263 2.1230 0.0000 2 C1 2s (-0.966), 44 C4 2s (-1.193), 299 C29 2s (-1.751), 313 N30 2s ( 1.171),
- 264 2.1343 0.0000 6 C1 2py ( 3.213), 7 C1 3py ( 2.380), 299 C29 2s (-2.001), 303 C29 2py ( 3.677),
- 304 C29 3py ( 2.663), 313 N30 2s (-3.135),
- 265 2.1448 0.0000 2 C1 2s (-1.536), 22 C2 2pz (-0.934), 23 C2 3pz (-0.822), 44 C4 2s (-1.123),
- 50 C4 2pz ( 1.049), 51 C4 3pz ( 0.924), 58 C5 2s ( 1.089), 64 C5 2pz ( 0.891),
- 72 C6 2s ( 1.425), 85 H7 1s ( 0.777), 198 C19 3px (-0.776), 277 C26 2px ( 0.774),
- 299 C29 2s (-1.235), 303 C29 2py (-0.831), 313 N30 2s ( 1.428), 314 N30 3s ( 0.882),
- 327 C31 2s (-1.384),
- 266 2.1480 0.0000 6 C1 2py (-2.204), 7 C1 3py (-1.839), 30 C3 2s ( 1.461), 78 C6 2pz (-1.215),
- 303 C29 2py (-2.227), 304 C29 3py (-1.695), 313 N30 2s ( 2.243), 314 N30 3s ( 1.319),
- 267 2.1552 0.0000 6 C1 2py (-0.627), 7 C1 3py (-0.507), 16 C2 2s ( 0.720), 34 C3 2py (-0.759),
- 35 C3 3py (-0.754), 44 C4 2s (-0.586), 49 C4 3py ( 0.634), 50 C4 2pz (-0.785),
- 51 C4 3pz (-0.770), 78 C6 2pz (-0.595), 100 H10 1s (-0.491), 106 C11 2s ( 0.580),
- 124 H13 1s ( 0.496), 150 S16 3s ( 0.549), 195 C19 2s (-0.937), 196 C19 3s (-0.516),
- 202 C19 3pz ( 0.599), 227 C21 2py (-0.567), 261 C24 3py ( 0.566), 269 H25 1s ( 0.584),
- 288 H27 1s ( 0.545), 293 H28 1s (-0.493), 299 C29 2s ( 0.978), 300 C29 3s ( 0.500),
- 331 C31 2py (-0.698), 333 C31 2pz ( 0.630), 345 H33 1s (-0.676), 350 H34 1s ( 0.793),
- 268 2.1736 0.0000 237 C22 2s ( 2.395), 275 C26 2s (-1.362),
- 269 2.1830 0.0000 2 C1 2s (-1.755), 16 C2 2s ( 1.871),
- 270 2.2055 0.0000 16 C2 2s (-0.738), 51 C4 3pz ( 0.707), 106 C11 2s ( 0.961), 150 S16 3s (-0.734),
- 237 C22 2s (-0.801), 256 C24 2s ( 1.317),
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- 153 S16 3px (-0.742), 209 C20 2s (-1.130), 223 C21 2s (-1.231), 237 C22 2s ( 0.941),
- 269 H25 1s ( 0.715), 275 C26 2s ( 1.056), 278 C26 3px ( 0.643), 279 C26 2py ( 0.882),
- 280 C26 3py ( 0.917), 329 C31 2px ( 0.673),
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- 256 C24 2s ( 0.983), 282 C26 3pz ( 0.650), 331 C31 2py ( 1.269), 332 C31 3py ( 0.779),
- 340 H32 1s (-1.081),
- 273 2.2383 0.0000 8 C1 2pz ( 1.021), 9 C1 3pz ( 1.099), 16 C2 2s (-1.140), 62 C5 2py (-0.583),
- 63 C5 3py (-0.701), 72 C6 2s ( 1.134), 209 C20 2s ( 1.023), 223 C21 2s ( 0.867),
- 237 C22 2s (-0.910), 238 C22 3s (-0.699), 243 C22 2pz ( 1.162), 244 C22 3pz ( 0.845),
- 256 C24 2s (-0.598), 275 C26 2s ( 0.651), 277 C26 2px (-0.613), 278 C26 3px (-0.632),
- 279 C26 2py (-0.722), 280 C26 3py (-0.762), 281 C26 2pz (-0.634), 282 C26 3pz (-0.667),
- 288 H27 1s (-0.881), 299 C29 2s ( 1.085),
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- 50 C4 2pz (-0.541), 51 C4 3pz (-0.601), 58 C5 2s ( 0.894), 62 C5 2py ( 0.581),
- 72 C6 2s (-0.934), 76 C6 2py ( 0.627), 78 C6 2pz (-0.584), 100 H10 1s (-0.525),
- 159 S16 3pz (-0.582), 195 C19 2s ( 0.802), 227 C21 2py ( 0.589), 228 C21 3py ( 0.576),
- 256 C24 2s (-0.540), 275 C26 2s ( 0.573), 299 C29 2s ( 0.626), 331 C31 2py ( 0.639),
- 275 2.2517 0.0000 256 C24 2s (-1.513), 281 C26 2pz (-1.185), 282 C26 3pz (-1.195), 331 C31 2py (-1.008),
- 332 C31 3py (-0.800),
- 276 2.2647 0.0000 256 C24 2s ( 1.578), 275 C26 2s (-1.734),
- 277 2.2825 0.0000 16 C2 2s (-0.482), 58 C5 2s ( 0.565), 76 C6 2py ( 0.577), 77 C6 3py ( 0.492),
- 150 S16 3s ( 0.584), 189 O18 3d2-( 0.450), 201 C19 2pz ( 0.701), 202 C19 3pz ( 0.593),
- 213 C20 2py ( 0.745), 214 C20 3py ( 0.529), 215 C20 2pz ( 0.699), 216 C20 3pz ( 0.594),
- 229 C21 2pz (-0.487), 237 C22 2s (-0.723), 250 H23 1s ( 0.656), 256 C24 2s ( 0.897),
- 278 2.2919 0.0000 46 C4 2px (-0.738), 48 C4 2py (-0.936), 106 C11 2s (-1.161), 110 C11 2py (-0.959),
- 111 C11 3py (-0.788), 159 S16 3pz (-0.984), 160 S16 4pz (-0.804), 167 O17 2s ( 0.721),
- 213 C20 2py ( 0.729), 223 C21 2s ( 0.736), 250 H23 1s ( 0.791), 275 C26 2s ( 1.429),
- 279 2.2959 0.0000 2 C1 2s (-1.028), 44 C4 2s ( 0.589), 106 C11 2s (-0.727), 110 C11 2py (-0.572),
- 159 S16 3pz (-0.628), 181 O18 2s (-0.530), 213 C20 2py (-0.770), 223 C21 2s ( 0.945),
- 229 C21 2pz ( 0.588), 237 C22 2s ( 0.520), 238 C22 3s ( 0.546), 243 C22 2pz (-0.795),
- 250 H23 1s (-0.680), 256 C24 2s (-0.570), 258 C24 2px ( 0.676), 259 C24 3px ( 0.540),
- 260 C24 2py ( 0.817), 261 C24 3py ( 0.547), 288 H27 1s ( 0.765), 293 H28 1s (-0.625),
- 327 C31 2s (-0.812), 329 C31 2px ( 0.534), 330 C31 3px ( 0.523), 331 C31 2py ( 0.573),
- 332 C31 3py ( 0.592),
- 280 2.3093 0.0000 44 C4 2s ( 0.908), 106 C11 2s (-1.035), 241 C22 2py (-0.808), 279 C26 2py (-0.875),
- 327 C31 2s ( 1.459), 328 C31 3s ( 0.826), 329 C31 2px (-0.971), 330 C31 3px (-0.820),
- 333 C31 2pz (-0.846),
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- 328 C31 3s (-0.660), 329 C31 2px ( 0.887), 330 C31 3px ( 0.697), 331 C31 2py ( 0.504),
- 333 C31 2pz ( 0.679), 334 C31 3pz ( 0.517),
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- 275 C26 2s (-0.927), 277 C26 2px (-0.807), 279 C26 2py (-1.030), 327 C31 2s ( 1.366),
- 328 C31 3s ( 0.895), 331 C31 2py (-0.759), 333 C31 2pz (-1.477), 334 C31 3pz (-1.167),
- 283 2.3302 0.0000 229 C21 2pz (-0.557), 237 C22 2s (-0.659), 269 H25 1s (-0.525), 329 C31 2px (-1.046),
- 330 C31 3px (-0.713), 340 H32 1s (-0.926), 350 H34 1s ( 0.737),
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- 21 C2 3py (-0.686), 32 C3 2px ( 0.514), 44 C4 2s (-0.979), 58 C5 2s ( 0.612),
- 85 H7 1s ( 0.528), 108 C11 2px (-0.698), 109 C11 3px (-0.566), 111 C11 3py ( 0.571),
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- 240 C22 3px (-0.505), 241 C22 2py (-0.634), 242 C22 3py (-0.536), 258 C24 2px ( 0.667),
- 260 C24 2py ( 0.650), 263 C24 3pz ( 0.505), 279 C26 2py (-0.691), 280 C26 3py (-0.545),
- 293 H28 1s (-0.573), 299 C29 2s (-1.010), 333 C31 2pz (-0.524),
- 285 2.3519 0.0000 150 S16 3s ( 0.751), 195 C19 2s (-1.208), 211 C20 2px (-0.614), 215 C20 2pz (-0.901),
- 216 C20 3pz (-0.669), 237 C22 2s ( 0.722), 239 C22 2px (-0.726), 241 C22 2py (-0.699),
- 242 C22 3py (-0.793), 243 C22 2pz (-0.723), 281 C26 2pz ( 0.798), 282 C26 3pz ( 0.644),
- 327 C31 2s (-1.077), 331 C31 2py ( 0.620),
- 286 2.3712 0.0000 30 C3 2s ( 1.035), 44 C4 2s (-1.900), 58 C5 2s ( 1.405),
- 287 2.3828 0.0000 106 C11 2s ( 1.379), 150 S16 3s (-1.001), 181 O18 2s ( 0.704), 195 C19 2s ( 0.746),
- 209 C20 2s (-0.865), 237 C22 2s ( 0.814), 256 C24 2s (-0.696), 275 C26 2s ( 0.707),
- 299 C29 2s ( 0.907),
- 288 2.3990 0.0000 2 C1 2s (-0.893), 16 C2 2s ( 0.864), 30 C3 2s (-0.932), 36 C3 2pz ( 0.853),
- 44 C4 2s ( 0.764), 58 C5 2s (-1.506), 72 C6 2s ( 0.976), 106 C11 2s ( 1.104),
- 124 H13 1s (-0.895), 159 S16 3pz ( 1.046), 160 S16 4pz ( 0.805), 181 O18 2s ( 0.803),
- 195 C19 2s (-1.073),
- 289 2.4019 0.0000 6 C1 2py ( 1.453), 7 C1 3py ( 1.188), 58 C5 2s (-1.401), 72 C6 2s ( 1.600),
- 76 C6 2py (-0.970), 78 C6 2pz ( 1.143), 106 C11 2s ( 1.072), 299 C29 2s (-1.887),
- 290 2.4199 0.0000 16 C2 2s ( 0.643), 44 C4 2s ( 0.803), 50 C4 2pz (-0.632), 64 C5 2pz (-0.724),
- 65 C5 3pz (-0.619), 108 C11 2px ( 1.034), 109 C11 3px ( 0.779), 124 H13 1s ( 1.091),
- 159 S16 3pz (-0.625), 195 C19 2s ( 0.666), 199 C19 2py ( 0.622), 215 C20 2pz (-0.683),
- 216 C20 3pz (-0.733), 225 C21 2px ( 0.573), 227 C21 2py ( 0.959), 228 C21 3py ( 0.820),
- 241 C22 2py (-0.734), 242 C22 3py (-0.548), 256 C24 2s (-0.950), 275 C26 2s ( 0.728),
- 291 2.4375 0.0000 44 C4 2s ( 0.735), 50 C4 2pz (-0.748), 51 C4 3pz (-0.616), 62 C5 2py ( 0.634),
- 76 C6 2py ( 0.766), 100 H10 1s (-0.668), 106 C11 2s (-0.685), 112 C11 2pz ( 0.660),
- 113 C11 3pz ( 0.656), 150 S16 3s ( 1.201), 151 S16 4s ( 0.684), 153 S16 3px ( 0.609),
- 159 S16 3pz ( 0.636), 199 C19 2py ( 0.721), 200 C19 3py ( 0.680), 299 C29 2s ( 0.931),
- 292 2.4504 0.0000 16 C2 2s (-1.060), 20 C2 2py ( 1.035), 21 C2 3py ( 0.681), 30 C3 2s ( 1.230),
- 34 C3 2py ( 1.052), 35 C3 3py ( 0.743), 36 C3 2pz (-0.769), 44 C4 2s (-1.329),
- 64 C5 2pz ( 0.910), 65 C5 3pz ( 0.862), 76 C6 2py (-0.670), 90 H8 1s ( 0.718),
- 106 C11 2s (-1.084), 112 C11 2pz (-0.877), 119 H12 1s ( 1.188), 195 C19 2s (-0.868),
- 209 C20 2s ( 0.678), 223 C21 2s ( 0.789), 229 C21 2pz ( 0.711), 256 C24 2s (-1.006),
- 260 C24 2py ( 0.802), 327 C31 2s ( 0.898),
- 293 2.4634 0.0000 2 C1 2s (-1.310), 260 C24 2py (-1.433), 275 C26 2s (-2.354), 293 H28 1s ( 1.252),
- 327 C31 2s (-1.373),
- 294 2.4771 0.0000 2 C1 2s (-2.086), 6 C1 2py ( 1.652), 7 C1 3py ( 1.279), 16 C2 2s ( 1.917),
- 44 C4 2s ( 1.678), 45 C4 3s ( 1.481), 58 C5 2s (-1.269), 78 C6 2pz ( 1.415),
- 299 C29 2s (-2.315), 313 N30 2s ( 1.215),
- 295 2.4929 0.0000 50 C4 2pz ( 0.739), 62 C5 2py (-1.383), 63 C5 3py (-1.010), 72 C6 2s ( 0.908),
- 76 C6 2py (-0.906), 110 C11 2py (-1.338), 111 C11 3py (-1.219), 201 C19 2pz (-0.852),
- 227 C21 2py ( 0.749), 237 C22 2s ( 0.891), 299 C29 2s ( 0.746), 327 C31 2s (-0.813),
- 296 2.5242 0.0000 275 C26 2s (-1.904), 327 C31 2s ( 2.804),
- 297 2.5185 0.0000 6 C1 2py ( 1.573), 7 C1 3py ( 1.265), 72 C6 2s ( 1.582), 150 S16 3s ( 1.419),
- 275 C26 2s ( 1.468), 299 C29 2s (-1.986),
- 298 2.5503 0.0000 2 C1 2s (-1.916), 299 C29 2s ( 1.879), 327 C31 2s ( 3.290),
- 299 2.5636 0.0000 195 C19 2s (-1.995), 237 C22 2s (-2.145), 327 C31 2s ( 3.912),
- 300 2.5615 0.0000 2 C1 2s ( 2.221), 3 C1 3s ( 1.304), 36 C3 2pz (-1.270), 48 C4 2py (-1.536),
- 49 C4 3py (-1.139), 58 C5 2s ( 1.303), 90 H8 1s ( 1.124), 106 C11 2s (-1.527),
- 299 C29 2s (-1.498), 303 C29 2py ( 1.620),
- 301 2.5606 0.0000 2 C1 2s (-1.999), 6 C1 2py (-2.016), 7 C1 3py (-1.888), 16 C2 2s (-1.425),
- 44 C4 2s (-2.231), 90 H8 1s ( 1.393), 299 C29 2s ( 2.777), 303 C29 2py (-1.684),
- 327 C31 2s (-1.589),
- 302 2.5917 0.0000 16 C2 2s (-1.467), 30 C3 2s ( 1.326), 36 C3 2pz (-1.718), 48 C4 2py (-2.640),
- 49 C4 3py (-1.877), 58 C5 2s ( 1.983), 64 C5 2pz ( 1.594), 90 H8 1s ( 1.579),
- 95 H9 1s ( 1.595), 106 C11 2s (-2.096), 110 C11 2py (-1.908), 111 C11 3py (-1.419),
- 303 2.6187 0.0000 195 C19 2s (-3.666), 196 C19 3s (-1.881), 209 C20 2s ( 1.891), 213 C20 2py ( 2.324),
- 229 C21 2pz ( 2.521), 243 C22 2pz ( 2.035), 250 H23 1s ( 2.276), 256 C24 2s (-2.029),
- 260 C24 2py ( 2.267), 269 H25 1s ( 2.279), 275 C26 2s ( 2.337), 293 H28 1s (-2.098),
- 304 2.6491 0.0000 30 C3 2s (-1.766), 48 C4 2py ( 1.369), 72 C6 2s ( 1.415), 150 S16 3s (-2.513),
- 151 S16 4s (-1.365), 275 C26 2s ( 1.387),
- 305 2.6529 0.0000 2 C1 2s (-1.560), 16 C2 2s ( 1.489), 36 C3 2pz ( 1.380), 44 C4 2s ( 1.985),
- 58 C5 2s (-1.296), 90 H8 1s (-1.593), 100 H10 1s ( 1.261), 195 C19 2s (-1.082),
- 201 C19 2pz ( 1.021), 227 C21 2py (-1.217), 237 C22 2s (-1.070),
- 306 2.6781 0.0000 2 C1 2s (-1.577), 36 C3 2pz ( 1.405), 44 C4 2s ( 2.498), 90 H8 1s (-1.285),
- 106 C11 2s (-1.967), 195 C19 2s ( 1.391), 275 C26 2s (-1.507),
- 307 2.7032 0.0000 2 C1 2s ( 1.123), 30 C3 2s ( 1.089), 50 C4 2pz (-1.474), 51 C4 3pz (-1.148),
- 58 C5 2s (-1.143), 62 C5 2py ( 1.108), 72 C6 2s (-1.508), 209 C20 2s ( 1.433),
- 223 C21 2s (-2.146), 256 C24 2s (-2.012), 257 C24 3s (-1.081), 275 C26 2s ( 1.120),
- 281 C26 2pz (-1.248), 288 H27 1s (-1.102), 327 C31 2s ( 1.076),
- 308 2.7175 0.0000 44 C4 2s (-1.261), 50 C4 2pz ( 2.081), 51 C4 3pz ( 1.583), 64 C5 2pz ( 1.652),
- 106 C11 2s ( 2.349),
- 309 2.7308 0.0000 16 C2 2s (-1.631), 30 C3 2s (-1.110), 50 C4 2pz ( 2.041), 51 C4 3pz ( 1.567),
- 58 C5 2s ( 1.854), 72 C6 2s ( 1.472), 106 C11 2s (-1.175), 150 S16 3s ( 1.784),
- 209 C20 2s ( 1.617), 250 H23 1s (-1.388), 256 C24 2s (-1.879), 269 H25 1s ( 1.476),
- 310 2.7534 0.0000 44 C4 2s ( 1.118), 95 H9 1s (-1.025), 106 C11 2s (-1.099), 110 C11 2py (-0.970),
- 130 N14 2s (-1.374), 131 N14 3s (-0.910), 150 S16 3s ( 0.846), 209 C20 2s (-0.874),
- 223 C21 2s ( 0.868), 237 C22 2s (-1.155), 279 C26 2py (-0.816), 340 H32 1s ( 0.749),
- 350 H34 1s (-0.755),
- 311 2.7715 0.0000 199 C19 2py ( 2.650), 200 C19 3py ( 2.074), 201 C19 2pz (-1.438), 215 C20 2pz (-1.686),
- 227 C21 2py ( 2.066), 269 H25 1s (-1.454),
- 312 2.7834 0.0000 8 C1 2pz (-0.887), 22 C2 2pz (-0.835), 30 C3 2s (-1.245), 44 C4 2s (-0.786),
- 48 C4 2py ( 1.068), 49 C4 3py ( 0.854), 62 C5 2py (-1.467), 63 C5 3py (-1.053),
- 72 C6 2s ( 1.020), 76 C6 2py (-1.041), 77 C6 3py (-0.775), 85 H7 1s ( 0.860),
- 95 H9 1s (-0.836), 106 C11 2s ( 0.790), 110 C11 2py ( 1.041), 199 C19 2py ( 0.834),
- 215 C20 2pz (-0.887), 223 C21 2s (-0.984), 262 C24 2pz (-0.783), 281 C26 2pz (-0.817),
- 313 2.8027 0.0000 8 C1 2pz (-3.347), 9 C1 3pz (-2.516), 22 C2 2pz (-2.471), 106 C11 2s ( 1.906),
- 314 2.8150 0.0000 8 C1 2pz (-1.413), 76 C6 2py (-1.102), 130 N14 2s (-1.127), 150 S16 3s ( 2.123),
- 151 S16 4s ( 1.094), 199 C19 2py ( 1.345), 200 C19 3py ( 1.103), 227 C21 2py ( 1.175),
- 315 2.8206 0.0000 8 C1 2pz (-0.713), 30 C3 2s (-0.852), 34 C3 2py ( 0.804), 36 C3 2pz ( 1.072),
- 37 C3 3pz ( 0.704), 48 C4 2py ( 1.033), 50 C4 2pz ( 1.041), 51 C4 3pz ( 0.706),
- 62 C5 2py (-0.893), 63 C5 3py (-0.697), 64 C5 2pz ( 0.909), 76 C6 2py (-1.047),
- 77 C6 3py (-0.771), 110 C11 2py ( 1.045), 111 C11 3py ( 0.733), 130 N14 2s ( 1.374),
- 131 N14 3s ( 0.937), 156 S16 3py ( 1.170), 157 S16 4py ( 0.721),
- 316 2.8509 0.0000 130 N14 2s (-1.700), 150 S16 3s ( 2.640), 151 S16 4s ( 1.355), 209 C20 2s ( 1.499),
- 241 C22 2py ( 1.620), 279 C26 2py ( 1.814),
- 317 2.8715 0.0000 8 C1 2pz ( 2.845), 9 C1 3pz ( 2.208), 34 C3 2py (-2.270), 50 C4 2pz (-3.182),
- 51 C4 3pz (-2.477), 64 C5 2pz (-2.684), 76 C6 2py ( 2.531), 106 C11 2s ( 4.192),
- 318 2.8986 0.0000 227 C21 2py (-3.614), 228 C21 3py (-2.604), 262 C24 2pz (-5.083), 263 C24 3pz (-3.615),
- 281 C26 2pz (-4.570), 282 C26 3pz (-3.383),
- 319 2.9127 0.0000 2 C1 2s ( 1.924), 20 C2 2py (-1.813), 22 C2 2pz ( 2.011), 34 C3 2py (-2.875),
- 35 C3 3py (-2.025), 50 C4 2pz (-3.024), 51 C4 3pz (-2.269), 106 C11 2s (-1.927),
- 112 C11 2pz ( 1.785), 130 N14 2s ( 1.561), 150 S16 3s (-2.499), 195 C19 2s ( 2.011),
- 275 C26 2s (-1.580),
- 320 2.9219 0.0000 2 C1 2s (-4.744), 3 C1 3s (-2.611), 44 C4 2s ( 3.367), 76 C6 2py ( 2.773),
- 241 C22 2py ( 2.714), 279 C26 2py ( 2.541),
- 321 2.9404 0.0000 237 C22 2s ( 3.546), 256 C24 2s ( 2.324), 275 C26 2s ( 4.476), 277 C26 2px ( 2.883),
- 279 C26 2py ( 3.871), 280 C26 3py ( 2.748), 327 C31 2s (-4.623), 328 C31 3s (-2.592),
- 333 C31 2pz ( 2.352),
- 322 2.9535 0.0000 2 C1 2s (-2.730), 44 C4 2s ( 3.083), 62 C5 2py ( 2.116), 64 C5 2pz (-2.206),
- 76 C6 2py ( 2.412), 77 C6 3py ( 1.736), 195 C19 2s (-3.069), 215 C20 2pz (-3.447),
- 216 C20 3pz (-2.555), 239 C22 2px (-2.052), 241 C22 2py (-3.322), 242 C22 3py (-2.321),
- 256 C24 2s ( 2.052), 275 C26 2s ( 2.731), 281 C26 2pz ( 2.358), 282 C26 3pz ( 1.736),
- 323 2.9917 0.0000 44 C4 2s (-1.773), 50 C4 2pz ( 2.115), 51 C4 3pz ( 1.549), 58 C5 2s ( 2.543),
- 64 C5 2pz ( 1.407), 72 C6 2s ( 1.985), 150 S16 3s (-1.567),
- 324 3.0421 0.0000 44 C4 2s ( 1.164), 72 C6 2s (-1.435), 130 N14 2s (-0.881), 150 S16 3s ( 1.086),
- 153 S16 3px (-1.550), 154 S16 4px (-0.822), 159 S16 3pz ( 1.335), 160 S16 4pz ( 0.775),
- 195 C19 2s (-0.945), 241 C22 2py (-1.231), 242 C22 3py (-0.848), 275 C26 2s ( 1.218),
- 279 C26 2py (-0.779), 340 H32 1s ( 1.254), 350 H34 1s (-1.138),
- 325 3.0626 0.0000 329 C31 2px (-1.738), 340 H32 1s (-2.669), 350 H34 1s ( 2.661),
- 326 3.1122 0.0000 6 C1 2py (-2.697), 7 C1 3py (-1.793), 16 C2 2s (-2.317), 48 C4 2py ( 1.637),
- 72 C6 2s (-1.610), 106 C11 2s ( 1.592), 303 C29 2py (-2.186), 304 C29 3py (-1.432),
- 313 N30 2s ( 1.650),
- 327 3.1439 0.0000 112 C11 2pz (-1.997), 119 H12 1s ( 3.116), 124 H13 1s (-2.681), 237 C22 2s ( 1.962),
- 328 3.1734 0.0000 209 C20 2s (-1.837), 223 C21 2s ( 1.911), 237 C22 2s (-3.174), 239 C22 2px (-1.613),
- 241 C22 2py (-2.305), 242 C22 3py (-1.694), 256 C24 2s ( 2.287), 262 C24 2pz ( 1.801),
- 279 C26 2py (-2.600), 280 C26 3py (-1.763), 281 C26 2pz ( 2.964), 282 C26 3pz ( 2.117),
- 345 H33 1s (-3.072), 350 H34 1s ( 1.873),
- 329 3.2186 0.0000 8 C1 2pz (-7.290), 9 C1 3pz (-4.997), 16 C2 2s ( 6.030), 30 C3 2s ( 4.085),
- 58 C5 2s (-4.114), 72 C6 2s (-4.785), 76 C6 2py (-3.806),
- 330 3.2353 0.0000 8 C1 2pz (-0.629), 14 C1 3d2+(-0.510), 16 C2 2s ( 0.768), 44 C4 2s (-0.575),
- 303 C29 2py ( 0.527), 307 C29 3d2-( 0.991), 311 C29 3d2+(-1.009), 315 N30 2px (-0.921),
- 316 N30 3px (-0.576), 321 N30 3d2-( 0.792), 325 N30 3d2+(-0.774),
- 331 3.2668 0.0000 275 C26 2s ( 7.158), 327 C31 2s (-3.712),
- 332 3.2918 0.0000 72 C6 2s ( 1.763), 150 S16 3s ( 3.419),
- 333 3.3095 0.0000 2 C1 2s (-8.582),
- 334 3.3231 0.0000 2 C1 2s ( 6.501), 44 C4 2s (-4.498),
- 335 3.3572 0.0000 209 C20 2s ( 4.159), 275 C26 2s (-7.294),
- 336 3.3740 0.0000 44 C4 2s (-6.298),
- 337 3.4083 0.0000 2 C1 2s (-1.632), 16 C2 2s (-1.994), 34 C3 2py ( 2.141), 44 C4 2s ( 2.140),
- 72 C6 2s ( 1.916), 199 C19 2py ( 1.788), 209 C20 2s ( 1.803), 223 C21 2s (-3.186),
- 256 C24 2s (-3.120), 262 C24 2pz (-1.730), 275 C26 2s ( 1.734), 281 C26 2pz (-2.049),
- 338 3.4467 0.0000 195 C19 2s ( 5.756), 223 C21 2s (-3.897), 227 C21 2py ( 3.037), 256 C24 2s (-5.012),
- 339 3.4647 0.0000 16 C2 2s ( 2.496), 48 C4 2py (-2.392), 106 C11 2s (-2.247), 199 C19 2py (-2.375),
- 201 C19 2pz ( 2.138), 209 C20 2s (-3.100), 227 C21 2py (-2.268), 237 C22 2s (-3.513),
- 256 C24 2s ( 4.262), 279 C26 2py (-2.317),
- 340 3.4923 0.0000 16 C2 2s ( 2.636), 44 C4 2s (-3.689), 48 C4 2py (-2.953), 195 C19 2s (-4.566),
- 209 C20 2s ( 2.700), 215 C20 2pz (-3.018), 237 C22 2s ( 4.953),
- 341 3.4988 0.0000 44 C4 2s (-6.941), 72 C6 2s ( 3.598),
- 342 3.5350 0.0000 195 C19 2s (-7.926),
- 343 3.5321 0.0000 44 C4 2s (-3.465), 72 C6 2s ( 3.972), 195 C19 2s ( 5.544), 256 C24 2s (-3.117),
- 344 3.6161 0.0000 16 C2 2s (-3.960), 30 C3 2s (-2.276), 44 C4 2s ( 3.459), 106 C11 2s (-1.984),
- 130 N14 2s ( 3.134), 256 C24 2s ( 2.643),
- 345 3.7543 0.0000 106 C11 2s ( 6.180),
- 346 3.8034 0.0000 209 C20 2s ( 8.543), 223 C21 2s (-8.946), 237 C22 2s (-8.662), 256 C24 2s ( 8.509),
- 347 3.8225 0.0000 16 C2 2s ( 8.886), 30 C3 2s (-9.304), 58 C5 2s ( 9.300), 72 C6 2s (-8.400),
- 348 3.9627 0.0000 2 C1 2s (-2.055), 6 C1 2py (-2.035), 8 C1 2pz ( 2.050), 16 C2 2s (-2.519),
- 30 C3 2s ( 2.179), 299 C29 2s ( 3.791),
- 349 3.9959 0.0000 195 C19 2s ( 1.071), 199 C19 2py ( 0.896), 201 C19 2pz (-1.462), 202 C19 3pz (-1.011),
- 209 C20 2s ( 1.105), 215 C20 2pz (-1.065), 227 C21 2py ( 1.573), 228 C21 3py ( 0.995),
- 233 C21 3d0 ( 0.814), 237 C22 2s (-1.353), 239 C22 2px (-0.869), 241 C22 2py (-1.074),
- 250 H23 1s (-1.588), 262 C24 2pz ( 1.587), 263 C24 3pz ( 0.989), 269 H25 1s (-1.261),
- 279 C26 2py (-0.997), 281 C26 2pz ( 1.504), 282 C26 3pz ( 0.937), 284 C26 3d1-( 0.878),
- 288 H27 1s ( 1.609), 293 H28 1s ( 1.280), 327 C31 2s (-0.867),
- 350 4.0239 0.0000 8 C1 2pz ( 4.697), 9 C1 3pz ( 3.059), 22 C2 2pz ( 3.082), 34 C3 2py (-3.602),
- 50 C4 2pz (-5.840), 51 C4 3pz (-3.838), 58 C5 2s (-3.813), 64 C5 2pz (-3.586),
- 72 C6 2s ( 2.972), 76 C6 2py ( 3.071), 199 C19 2py ( 2.986), 201 C19 2pz (-3.000),
- 215 C20 2pz (-3.653), 241 C22 2py (-3.376), 262 C24 2pz ( 3.044), 279 C26 2py (-3.192),
- 281 C26 2pz ( 3.198),
- 351 4.0816 0.0000 8 C1 2pz ( 3.946), 16 C2 2s (-3.670), 30 C3 2s ( 5.389), 50 C4 2pz (-5.582),
- 51 C4 3pz (-3.779), 58 C5 2s (-4.289), 199 C19 2py (-4.776), 200 C19 3py (-3.218),
- 201 C19 2pz ( 4.185), 209 C20 2s (-3.764), 215 C20 2pz ( 3.818), 223 C21 2s ( 5.608),
- 227 C21 2py (-3.941), 237 C22 2s ( 3.171), 241 C22 2py ( 3.272), 256 C24 2s (-4.630),
- 262 C24 2pz (-3.662), 279 C26 2py ( 3.671), 281 C26 2pz (-4.130),
- 352 4.5081 0.0000 299 C29 2s ( 12.85),
- 353 4.6183 0.0000 2 C1 2s (-6.283), 58 C5 2s (-7.038), 72 C6 2s ( 6.590), 195 C19 2s ( 9.781),
- 209 C20 2s (-12.16), 223 C21 2s (-9.887), 237 C22 2s ( 12.09), 256 C24 2s ( 10.76),
- 275 C26 2s (-10.11),
- 354 4.6555 0.0000 2 C1 2s ( 10.32), 16 C2 2s (-11.22), 30 C3 2s ( 12.22), 44 C4 2s (-9.930),
- 58 C5 2s ( 10.62), 72 C6 2s (-11.20), 223 C21 2s (-7.218), 237 C22 2s ( 6.280),
- 256 C24 2s ( 6.650),
- --
- forrtl: severe (174): SIGSEGV, segmentation fault occurred
- Image PC Routine Line Source
- caspt2.exe 00000000007E9B41 Unknown Unknown Unknown
- caspt2.exe 00000000007E7C7B Unknown Unknown Unknown
- caspt2.exe 0000000000793954 Unknown Unknown Unknown
- caspt2.exe 0000000000793766 Unknown Unknown Unknown
- caspt2.exe 0000000000732687 Unknown Unknown Unknown
- caspt2.exe 000000000073B9D0 Unknown Unknown Unknown
- libpthread-2.17.s 00002AAAAC19A100 Unknown Unknown Unknown
- libmpi.so.12 00002AAAAB36471C PMPI_Allgatherv Unknown Unknown
- libmpifort.so.12. 00002AAAAAF29BFD mpi_allgatherv_ Unknown Unknown
- caspt2.exe 000000000048E2BB Unknown Unknown Unknown
- caspt2.exe 00000000004757E5 Unknown Unknown Unknown
- caspt2.exe 000000000040CC40 Unknown Unknown Unknown
- caspt2.exe 0000000000404D76 Unknown Unknown Unknown
- caspt2.exe 00000000004049D0 Unknown Unknown Unknown
- caspt2.exe 000000000040496E Unknown Unknown Unknown
- libc-2.17.so 00002AAAAC6CAB15 __libc_start_main Unknown Unknown
- caspt2.exe 0000000000404869 Unknown Unknown Unknown
- forrtl: severe (174): SIGSEGV, segmentation fault occurred
- Image PC Routine Line Source
- caspt2.exe 00000000007E9B41 Unknown Unknown Unknown
- caspt2.exe 00000000007E7C7B Unknown Unknown Unknown
- caspt2.exe 0000000000793954 Unknown Unknown Unknown
- caspt2.exe 0000000000793766 Unknown Unknown Unknown
- caspt2.exe 0000000000732687 Unknown Unknown Unknown
- caspt2.exe 000000000073B9D0 Unknown Unknown Unknown
- libpthread-2.17.s 00002AAAAC19A100 Unknown Unknown Unknown
- libmpi.so.12 00002AAAAB36471C PMPI_Allgatherv Unknown Unknown
- libmpifort.so.12. 00002AAAAAF29BFD mpi_allgatherv_ Unknown Unknown
- caspt2.exe 000000000048E2BB Unknown Unknown Unknown
- caspt2.exe 00000000004757E5 Unknown Unknown Unknown
- caspt2.exe 000000000040CC40 Unknown Unknown Unknown
- caspt2.exe 0000000000404D76 Unknown Unknown Unknown
- caspt2.exe 00000000004049D0 Unknown Unknown Unknown
- caspt2.exe 000000000040496E Unknown Unknown Unknown
- libc-2.17.so 00002AAAAC6CAB15 __libc_start_main Unknown Unknown
- caspt2.exe 0000000000404869 Unknown Unknown Unknown
- forrtl: severe (174): SIGSEGV, segmentation fault occurred
- Image PC Routine Line Source
- caspt2.exe 00000000007E9B41 Unknown Unknown Unknown
- caspt2.exe 00000000007E7C7B Unknown Unknown Unknown
- caspt2.exe 0000000000793954 Unknown Unknown Unknown
- caspt2.exe 0000000000793766 Unknown Unknown Unknown
- caspt2.exe 0000000000732687 Unknown Unknown Unknown
- caspt2.exe 000000000073B9D0 Unknown Unknown Unknown
- libpthread-2.17.s 00002AAAAC19A100 Unknown Unknown Unknown
- libmpi.so.12 00002AAAAB36471C PMPI_Allgatherv Unknown Unknown
- libmpifort.so.12. 00002AAAAAF29BFD mpi_allgatherv_ Unknown Unknown
- caspt2.exe 000000000048E2BB Unknown Unknown Unknown
- caspt2.exe 00000000004757E5 Unknown Unknown Unknown
- caspt2.exe 000000000040CC40 Unknown Unknown Unknown
- caspt2.exe 0000000000404D76 Unknown Unknown Unknown
- caspt2.exe 00000000004049D0 Unknown Unknown Unknown
- caspt2.exe 000000000040496E Unknown Unknown Unknown
- libc-2.17.so 00002AAAAC6CAB15 __libc_start_main Unknown Unknown
- caspt2.exe 0000000000404869 Unknown Unknown Unknown
- forrtl: severe (174): SIGSEGV, segmentation fault occurred
- Image PC Routine Line Source
- caspt2.exe 00000000007E9B41 Unknown Unknown Unknown
- caspt2.exe 00000000007E7C7B Unknown Unknown Unknown
- caspt2.exe 0000000000793954 Unknown Unknown Unknown
- caspt2.exe 0000000000793766 Unknown Unknown Unknown
- caspt2.exe 0000000000732687 Unknown Unknown Unknown
- caspt2.exe 000000000073B9D0 Unknown Unknown Unknown
- libpthread-2.17.s 00002AAAAC19A100 Unknown Unknown Unknown
- libmpi.so.12 00002AAAAB36471C PMPI_Allgatherv Unknown Unknown
- libmpifort.so.12. 00002AAAAAF29BFD mpi_allgatherv_ Unknown Unknown
- caspt2.exe 000000000048E2BB Unknown Unknown Unknown
- caspt2.exe 00000000004757E5 Unknown Unknown Unknown
- caspt2.exe 000000000040CC40 Unknown Unknown Unknown
- caspt2.exe 0000000000404D76 Unknown Unknown Unknown
- caspt2.exe 00000000004049D0 Unknown Unknown Unknown
- caspt2.exe 000000000040496E Unknown Unknown Unknown
- libc-2.17.so 00002AAAAC6CAB15 __libc_start_main Unknown Unknown
- caspt2.exe 0000000000404869 Unknown Unknown Unknown
- forrtl: severe (174): SIGSEGV, segmentation fault occurred
- Image PC Routine Line Source
- caspt2.exe 00000000007E9B41 Unknown Unknown Unknown
- caspt2.exe 00000000007E7C7B Unknown Unknown Unknown
- caspt2.exe 0000000000793954 Unknown Unknown Unknown
- caspt2.exe 0000000000793766 Unknown Unknown Unknown
- caspt2.exe 0000000000732687 Unknown Unknown Unknown
- caspt2.exe 000000000073B9D0 Unknown Unknown Unknown
- libpthread-2.17.s 00002AAAAC19A100 Unknown Unknown Unknown
- libmpi.so.12 00002AAAAB36471C PMPI_Allgatherv Unknown Unknown
- libmpifort.so.12. 00002AAAAAF29BFD mpi_allgatherv_ Unknown Unknown
- caspt2.exe 000000000048E2BB Unknown Unknown Unknown
- caspt2.exe 00000000004757E5 Unknown Unknown Unknown
- caspt2.exe 000000000040CC40 Unknown Unknown Unknown
- caspt2.exe 0000000000404D76 Unknown Unknown Unknown
- caspt2.exe 00000000004049D0 Unknown Unknown Unknown
- caspt2.exe 000000000040496E Unknown Unknown Unknown
- libc-2.17.so 00002AAAAC6CAB15 __libc_start_main Unknown Unknown
- caspt2.exe 0000000000404869 Unknown Unknown Unknown
- forrtl: severe (174): SIGSEGV, segmentation fault occurred
- Image PC Routine Line Source
- caspt2.exe 00000000007E9B41 Unknown Unknown Unknown
- caspt2.exe 00000000007E7C7B Unknown Unknown Unknown
- caspt2.exe 0000000000793954 Unknown Unknown Unknown
- caspt2.exe 0000000000793766 Unknown Unknown Unknown
- caspt2.exe 0000000000732687 Unknown Unknown Unknown
- caspt2.exe 000000000073B9D0 Unknown Unknown Unknown
- libpthread-2.17.s 00002AAAAC19A100 Unknown Unknown Unknown
- libmpi.so.12 00002AAAAB36471C PMPI_Allgatherv Unknown Unknown
- libmpifort.so.12. 00002AAAAAF29BFD mpi_allgatherv_ Unknown Unknown
- caspt2.exe 000000000048E2BB Unknown Unknown Unknown
- caspt2.exe 00000000004757E5 Unknown Unknown Unknown
- caspt2.exe 000000000040CC40 Unknown Unknown Unknown
- caspt2.exe 0000000000404D76 Unknown Unknown Unknown
- caspt2.exe 00000000004049D0 Unknown Unknown Unknown
- caspt2.exe 000000000040496E Unknown Unknown Unknown
- libc-2.17.so 00002AAAAC6CAB15 __libc_start_main Unknown Unknown
- caspt2.exe 0000000000404869 Unknown Unknown Unknown
- forrtl: severe (174): SIGSEGV, segmentation fault occurred
- Image PC Routine Line Source
- caspt2.exe 00000000007E9B41 Unknown Unknown Unknown
- caspt2.exe 00000000007E7C7B Unknown Unknown Unknown
- caspt2.exe 0000000000793954 Unknown Unknown Unknown
- caspt2.exe 0000000000793766 Unknown Unknown Unknown
- caspt2.exe 0000000000732687 Unknown Unknown Unknown
- caspt2.exe 000000000073B9D0 Unknown Unknown Unknown
- libpthread-2.17.s 00002AAAAC19A100 Unknown Unknown Unknown
- libmpi.so.12 00002AAAAB36471C PMPI_Allgatherv Unknown Unknown
- libmpifort.so.12. 00002AAAAAF29BFD mpi_allgatherv_ Unknown Unknown
- caspt2.exe 000000000048E2BB Unknown Unknown Unknown
- caspt2.exe 00000000004757E5 Unknown Unknown Unknown
- caspt2.exe 000000000040CC40 Unknown Unknown Unknown
- caspt2.exe 0000000000404D76 Unknown Unknown Unknown
- caspt2.exe 00000000004049D0 Unknown Unknown Unknown
- caspt2.exe 000000000040496E Unknown Unknown Unknown
- libc-2.17.so 00002AAAAC6CAB15 __libc_start_main Unknown Unknown
- caspt2.exe 0000000000404869 Unknown Unknown Unknown
- forrtl: severe (174): SIGSEGV, segmentation fault occurred
- Image PC Routine Line Source
- caspt2.exe 00000000007E9B41 Unknown Unknown Unknown
- caspt2.exe 00000000007E7C7B Unknown Unknown Unknown
- caspt2.exe 0000000000793954 Unknown Unknown Unknown
- caspt2.exe 0000000000793766 Unknown Unknown Unknown
- caspt2.exe 0000000000732687 Unknown Unknown Unknown
- caspt2.exe 000000000073B9D0 Unknown Unknown Unknown
- libpthread-2.17.s 00002AAAAC19A100 Unknown Unknown Unknown
- libmpi.so.12 00002AAAAB36471C PMPI_Allgatherv Unknown Unknown
- libmpifort.so.12. 00002AAAAAF29BFD mpi_allgatherv_ Unknown Unknown
- caspt2.exe 000000000048E2BB Unknown Unknown Unknown
- caspt2.exe 00000000004757E5 Unknown Unknown Unknown
- caspt2.exe 000000000040CC40 Unknown Unknown Unknown
- caspt2.exe 0000000000404D76 Unknown Unknown Unknown
- caspt2.exe 00000000004049D0 Unknown Unknown Unknown
- caspt2.exe 000000000040496E Unknown Unknown Unknown
- libc-2.17.so 00002AAAAC6CAB15 __libc_start_main Unknown Unknown
- caspt2.exe 0000000000404869 Unknown Unknown Unknown
- --- Stop Module: caspt2 at Mon Jul 10 09:28:57 2017 /rc=-1 (Unknown) ---
- --- Module caspt2 spent 13 seconds
- Aborting..
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