1 argument 1 = dvb_sp_ks_overlaps.nw 2 3 4 5 6 Northwest Computational Chemistry Package (NWChem) 6.5 7 ------------------------------------------------------ 8 9 10 Environmental Molecular Sciences Laboratory 11 Pacific Northwest National Laboratory 12 Richland, WA 99352 13 14 Copyright (c) 1994-2014 15 Pacific Northwest National Laboratory 16 Battelle Memorial Institute 17 18 NWChem is an open-source computational chemistry package 19 distributed under the terms of the 20 Educational Community License (ECL) 2.0 21 A copy of the license is included with this distribution 22 in the LICENSE.TXT file 23 24 ACKNOWLEDGMENT 25 -------------- 26 27 This software and its documentation were developed at the 28 EMSL at Pacific Northwest National Laboratory, a multiprogram 29 national laboratory, operated for the U.S. Department of Energy 30 by Battelle under Contract Number DE-AC05-76RL01830. Support 31 for this work was provided by the Department of Energy Office 32 of Biological and Environmental Research, Office of Basic 33 Energy Sciences, and the Office of Advanced Scientific Computing. 34 35 36 Job information 37 --------------- 38 39 hostname = boman 40 program = /usr/lib64/mpich/bin/nwchem_mpich 41 date = Thu Jan 22 19:57:31 2015 42 43 compiled = Sat_Dec_06_13:02:58_2014 44 source = /builddir/build/BUILD/Nwchem-6.5.revision26243-src.2014-09-10 45 nwchem branch = 6.5 46 nwchem revision = 26243 47 ga revision = 10506 48 input = dvb_sp_ks_overlaps.nw 49 prefix = dvb. 50 data base = ./dvb.db 51 status = startup 52 nproc = 1 53 time left = -1s 54 55 56 57 Memory information 58 ------------------ 59 60 heap = 13107194 doubles = 100.0 Mbytes 61 stack = 13107199 doubles = 100.0 Mbytes 62 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 63 total = 52428793 doubles = 400.0 Mbytes 64 verify = yes 65 hardfail = no 66 67 68 Directory information 69 --------------------- 70 71 0 permanent = . 72 0 scratch = . 73 74 75 76 77 NWChem Input Module 78 ------------------- 79 80 81 Divinylbenzene in STO-3G basis set 82 ---------------------------------- 83 84 Scaling coordinates for geometry "geometry" by 1.889725989 85 (inverse scale = 0.529177249) 86 87 C2H symmetry detected 88 89 ------ 90 auto-z 91 ------ 92 93 94 Geometry "geometry" -> "" 95 ------------------------- 96 97 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 98 99 No. Tag Charge X Y Z 100 ---- ---------------- ---------- -------------- -------------- -------------- 101 1 C 6.0000 0.23680554 1.41416660 0.00000000 102 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 103 3 C 6.0000 1.31675086 0.48901061 0.00000000 104 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 105 5 C 6.0000 1.08679847 -0.89447642 0.00000000 106 6 C 6.0000 -1.08679847 0.89447642 0.00000000 107 7 H 1.0000 2.34780221 0.86863451 0.00000000 108 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 109 9 H 1.0000 1.93764188 -1.58693865 0.00000000 110 10 H 1.0000 -1.93764188 1.58693865 0.00000000 111 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 112 12 C 6.0000 0.53450789 2.88212824 0.00000000 113 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 114 14 H 1.0000 1.60655769 3.13289308 0.00000000 115 15 C 6.0000 0.36419263 -3.88177971 0.00000000 116 16 C 6.0000 -0.36419263 3.88177971 0.00000000 117 17 H 1.0000 1.44522900 -3.70144241 0.00000000 118 18 H 1.0000 -1.44522900 3.70144241 0.00000000 119 19 H 1.0000 0.04815351 -4.93192286 0.00000000 120 20 H 1.0000 -0.04815351 4.93192286 0.00000000 121 122 Atomic Mass 123 ----------- 124 125 C 12.000000 126 H 1.007825 127 128 129 Effective nuclear repulsion energy (a.u.) 445.9370121674 130 131 Nuclear Dipole moment (a.u.) 132 ---------------------------- 133 X Y Z 134 ---------------- ---------------- ---------------- 135 0.0000000000 0.0000000000 0.0000000000 136 137 Symmetry information 138 -------------------- 139 140 Group name C2h 141 Group number 21 142 Group order 4 143 No. of unique centers 10 144 145 Symmetry unique atoms 146 147 1 3 5 7 9 11 13 15 17 19 148 149 150 151 Z-matrix (autoz) 152 -------- 153 154 Units are Angstrom for bonds and degrees for angles 155 156 Type Name I J K L M Value 157 ----------- -------- ----- ----- ----- ----- ----- ---------- 158 1 Stretch 1 3 1.42204 159 2 Stretch 1 6 1.42197 160 3 Stretch 1 12 1.49784 161 4 Stretch 2 4 1.42204 162 5 Stretch 2 5 1.42197 163 6 Stretch 2 11 1.49784 164 7 Stretch 3 5 1.40247 165 8 Stretch 3 7 1.09872 166 9 Stretch 4 6 1.40247 167 10 Stretch 4 8 1.09872 168 11 Stretch 5 9 1.09701 169 12 Stretch 6 10 1.09701 170 13 Stretch 11 13 1.10099 171 14 Stretch 11 15 1.34423 172 15 Stretch 12 14 1.10099 173 16 Stretch 12 16 1.34423 174 17 Stretch 15 17 1.09597 175 18 Stretch 15 19 1.09667 176 19 Stretch 16 18 1.09597 177 20 Stretch 16 20 1.09667 178 21 Bend 1 3 5 121.14867 179 22 Bend 1 3 7 119.20109 180 23 Bend 1 6 4 120.87358 181 24 Bend 1 6 10 119.42285 182 25 Bend 1 12 14 114.62953 183 26 Bend 1 12 16 126.57992 184 27 Bend 2 4 6 121.14867 185 28 Bend 2 4 8 119.20109 186 29 Bend 2 5 3 120.87358 187 30 Bend 2 5 9 119.42285 188 31 Bend 2 11 13 114.62953 189 32 Bend 2 11 15 126.57992 190 33 Bend 3 1 6 117.97776 191 34 Bend 3 1 12 119.12155 192 35 Bend 3 5 9 119.70357 193 36 Bend 4 2 5 117.97776 194 37 Bend 4 2 11 119.12155 195 38 Bend 4 6 10 119.70357 196 39 Bend 5 2 11 122.90069 197 40 Bend 5 3 7 119.65024 198 41 Bend 6 1 12 122.90069 199 42 Bend 6 4 8 119.65024 200 43 Bend 11 15 17 122.48517 201 44 Bend 11 15 19 121.29492 202 45 Bend 12 16 18 122.48517 203 46 Bend 12 16 20 121.29492 204 47 Bend 13 11 15 118.79054 205 48 Bend 14 12 16 118.79054 206 49 Bend 17 15 19 116.21990 207 50 Bend 18 16 20 116.21990 208 51 Torsion 1 3 5 2 0.00000 209 52 Torsion 1 3 5 9 180.00000 210 53 Torsion 1 6 4 2 0.00000 211 54 Torsion 1 6 4 8 180.00000 212 55 Torsion 1 12 16 18 0.00000 213 56 Torsion 1 12 16 20 180.00000 214 57 Torsion 2 4 6 10 180.00000 215 58 Torsion 2 5 3 7 180.00000 216 59 Torsion 2 11 15 17 0.00000 217 60 Torsion 2 11 15 19 180.00000 218 61 Torsion 3 1 6 4 0.00000 219 62 Torsion 3 1 6 10 180.00000 220 63 Torsion 3 1 12 14 0.00000 221 64 Torsion 3 1 12 16 180.00000 222 65 Torsion 3 5 2 4 0.00000 223 66 Torsion 3 5 2 11 180.00000 224 67 Torsion 4 2 5 9 180.00000 225 68 Torsion 4 2 11 13 0.00000 226 69 Torsion 4 2 11 15 180.00000 227 70 Torsion 4 6 1 12 180.00000 228 71 Torsion 5 2 4 6 -0.00000 229 72 Torsion 5 2 4 8 180.00000 230 73 Torsion 5 2 11 13 180.00000 231 74 Torsion 5 2 11 15 0.00000 232 75 Torsion 5 3 1 6 0.00000 233 76 Torsion 5 3 1 12 180.00000 234 77 Torsion 6 1 3 7 180.00000 235 78 Torsion 6 1 12 14 180.00000 236 79 Torsion 6 1 12 16 0.00000 237 80 Torsion 6 4 2 11 180.00000 238 81 Torsion 7 3 1 12 -0.00000 239 82 Torsion 7 3 5 9 0.00000 240 83 Torsion 8 4 2 11 -0.00000 241 84 Torsion 8 4 6 10 0.00000 242 85 Torsion 9 5 2 11 0.00000 243 86 Torsion 10 6 1 12 0.00000 244 87 Torsion 13 11 15 17 180.00000 245 88 Torsion 13 11 15 19 -0.00000 246 89 Torsion 14 12 16 18 180.00000 247 90 Torsion 14 12 16 20 -0.00000 248 249 250 XYZ format geometry 251 ------------------- 252 20 253 geometry 254 C 0.23680554 1.41416660 0.00000000 255 C -0.23680554 -1.41416660 0.00000000 256 C 1.31675086 0.48901061 0.00000000 257 C -1.31675086 -0.48901061 0.00000000 258 C 1.08679847 -0.89447642 0.00000000 259 C -1.08679847 0.89447642 0.00000000 260 H 2.34780221 0.86863451 0.00000000 261 H -2.34780221 -0.86863451 0.00000000 262 H 1.93764188 -1.58693865 0.00000000 263 H -1.93764188 1.58693865 0.00000000 264 C -0.53450789 -2.88212824 0.00000000 265 C 0.53450789 2.88212824 0.00000000 266 H -1.60655769 -3.13289308 0.00000000 267 H 1.60655769 3.13289308 0.00000000 268 C 0.36419263 -3.88177971 0.00000000 269 C -0.36419263 3.88177971 0.00000000 270 H 1.44522900 -3.70144241 0.00000000 271 H -1.44522900 3.70144241 0.00000000 272 H 0.04815351 -4.93192286 0.00000000 273 H -0.04815351 4.93192286 0.00000000 274 275 ============================================================================== 276 internuclear distances 277 ------------------------------------------------------------------------------ 278 center one | center two | atomic units | angstroms 279 ------------------------------------------------------------------------------ 280 3 C | 1 C | 2.68726 | 1.42204 281 4 C | 2 C | 2.68726 | 1.42204 282 5 C | 2 C | 2.68714 | 1.42197 283 5 C | 3 C | 2.65028 | 1.40247 284 6 C | 1 C | 2.68714 | 1.42197 285 6 C | 4 C | 2.65028 | 1.40247 286 7 H | 3 C | 2.07628 | 1.09872 287 8 H | 4 C | 2.07628 | 1.09872 288 9 H | 5 C | 2.07305 | 1.09701 289 10 H | 6 C | 2.07305 | 1.09701 290 11 C | 2 C | 2.83052 | 1.49784 291 12 C | 1 C | 2.83052 | 1.49784 292 13 H | 11 C | 2.08056 | 1.10099 293 14 H | 12 C | 2.08056 | 1.10099 294 15 C | 11 C | 2.54023 | 1.34423 295 16 C | 12 C | 2.54023 | 1.34423 296 17 H | 15 C | 2.07109 | 1.09597 297 18 H | 16 C | 2.07109 | 1.09597 298 19 H | 15 C | 2.07240 | 1.09667 299 20 H | 16 C | 2.07240 | 1.09667 300 ------------------------------------------------------------------------------ 301 number of included internuclear distances: 20 302 ============================================================================== 303 304 305 306 ============================================================================== 307 internuclear angles 308 ------------------------------------------------------------------------------ 309 center 1 | center 2 | center 3 | degrees 310 ------------------------------------------------------------------------------ 311 3 C | 1 C | 6 C | 117.98 312 3 C | 1 C | 12 C | 119.12 313 6 C | 1 C | 12 C | 122.90 314 4 C | 2 C | 5 C | 117.98 315 4 C | 2 C | 11 C | 119.12 316 5 C | 2 C | 11 C | 122.90 317 1 C | 3 C | 5 C | 121.15 318 1 C | 3 C | 7 H | 119.20 319 5 C | 3 C | 7 H | 119.65 320 2 C | 4 C | 6 C | 121.15 321 2 C | 4 C | 8 H | 119.20 322 6 C | 4 C | 8 H | 119.65 323 2 C | 5 C | 3 C | 120.87 324 2 C | 5 C | 9 H | 119.42 325 3 C | 5 C | 9 H | 119.70 326 1 C | 6 C | 4 C | 120.87 327 1 C | 6 C | 10 H | 119.42 328 4 C | 6 C | 10 H | 119.70 329 2 C | 11 C | 13 H | 114.63 330 2 C | 11 C | 15 C | 126.58 331 13 H | 11 C | 15 C | 118.79 332 1 C | 12 C | 14 H | 114.63 333 1 C | 12 C | 16 C | 126.58 334 14 H | 12 C | 16 C | 118.79 335 11 C | 15 C | 17 H | 122.49 336 11 C | 15 C | 19 H | 121.29 337 17 H | 15 C | 19 H | 116.22 338 12 C | 16 C | 18 H | 122.49 339 12 C | 16 C | 20 H | 121.29 340 18 H | 16 C | 20 H | 116.22 341 ------------------------------------------------------------------------------ 342 number of included internuclear angles: 30 343 ============================================================================== 344 345 346 347 library name resolved from: environment 348 library file name is: </usr/share/nwchem/libraries/> 349 350 351 352 Summary of "ao basis" -> "" (cartesian) 353 ------------------------------------------------------------------------------ 354 Tag Description Shells Functions and Types 355 ---------------- ------------------------------ ------ --------------------- 356 * sto-3g on all atoms 357 358 359 NWChem Property Module 360 ---------------------- 361 362 363 Divinylbenzene in STO-3G basis set 364 365 itol2e modified to match energy 366 convergence criterion. 367 368 NWChem DFT Module 369 ----------------- 370 371 372 Divinylbenzene in STO-3G basis set 373 374 375 Basis "ao basis" -> "ao basis" (cartesian) 376 ----- 377 C (Carbon) 378 ---------- 379 Exponent Coefficients 380 -------------- --------------------------------------------------------- 381 1 S 7.16168370E+01 0.154329 382 1 S 1.30450960E+01 0.535328 383 1 S 3.53051220E+00 0.444635 384 385 2 S 2.94124940E+00 -0.099967 386 2 S 6.83483100E-01 0.399513 387 2 S 2.22289900E-01 0.700115 388 389 3 P 2.94124940E+00 0.155916 390 3 P 6.83483100E-01 0.607684 391 3 P 2.22289900E-01 0.391957 392 393 H (Hydrogen) 394 ------------ 395 Exponent Coefficients 396 -------------- --------------------------------------------------------- 397 1 S 3.42525091E+00 0.154329 398 1 S 6.23913730E-01 0.535328 399 1 S 1.68855400E-01 0.444635 400 401 402 403 Summary of "ao basis" -> "ao basis" (cartesian) 404 ------------------------------------------------------------------------------ 405 Tag Description Shells Functions and Types 406 ---------------- ------------------------------ ------ --------------------- 407 C sto-3g 3 5 2s1p 408 H sto-3g 1 1 1s 409 410 411 412 413 Summary of "ao basis" -> "ao basis" (cartesian) 414 ------------------------------------------------------------------------------ 415 Tag Description Shells Functions and Types 416 ---------------- ------------------------------ ------ --------------------- 417 C sto-3g 3 5 2s1p 418 H sto-3g 1 1 1s 419 420 421 Symmetry analysis of basis 422 -------------------------- 423 424 ag 25 425 au 5 426 bg 5 427 bu 25 428 429 ==================================== 430 Begin overlap 1-e integrals 431 ==================================== 4321eov 7 C s 1 C s 0.00030276 4331eov 8 C p 1 C s 0.00013634 4341eov 9 C p 1 C s 0.00081417 4351eov 17 C s 1 C s 0.00158642 4361eov 18 C p 1 C s 0.00234748 4371eov 19 C p 1 C s 0.00287577 4381eov 26 C s 1 C s 0.00000058 4391eov 27 C s 1 C s 0.03557692 4401eov 28 C p 1 C s 0.05494002 4411eov 29 C p 1 C s 0.02157125 4421eov 32 H s 1 C s 0.00007985 4431eov 34 H s 1 C s 0.00508021 4441eov 40 C s 1 C s 0.00000014 4451eov 41 C s 1 C s 0.02955008 4461eov 42 C p 1 C s -0.00979645 4471eov 43 C p 1 C s -0.04830601 4481eov 46 H s 1 C s 0.00486942 4491eov 53 C s 1 C s 0.00115883 4501eov 54 C p 1 C s 0.00066296 4511eov 55 C p 1 C s -0.00272201 4521eov 58 H s 1 C s 0.00074066 4531eov 60 H s 1 C s 0.00005752 4541eov 6 C s 2 C s 0.00030276 4551eov 7 C s 2 C s 0.02186954 4561eov 8 C p 2 C s 0.00590170 4571eov 9 C p 2 C s 0.03524407 4581eov 16 C s 2 C s 0.00158642 4591eov 17 C s 2 C s 0.05618847 4601eov 18 C p 2 C s 0.05279983 4611eov 19 C p 2 C s 0.06468219 4621eov 26 C s 2 C s 0.03557692 4631eov 27 C s 2 C s 0.35374328 4641eov 28 C p 2 C s 0.35361990 4651eov 29 C p 2 C s 0.13884273 4661eov 32 H s 2 C s 0.00590154 4671eov 34 H s 2 C s 0.09284483 4681eov 40 C s 2 C s 0.02955008 4691eov 41 C s 2 C s 0.31760627 4701eov 42 C p 2 C s -0.06995906 4711eov 43 C p 2 C s -0.34496609 4721eov 46 H s 2 C s 0.09006704 4731eov 52 C s 2 C s 0.00115883 4741eov 53 C s 2 C s 0.04688356 4751eov 54 C p 2 C s 0.01682232 4761eov 55 C p 2 C s -0.06907006 4771eov 58 H s 2 C s 0.02467969 4781eov 60 H s 2 C s 0.00480795 4791eov 6 C s 3 C p -0.00013634 4801eov 6 C s 4 C p -0.00081417 4811eov 7 C s 3 C p -0.00590170 4821eov 7 C s 4 C p -0.03524407 4831eov 8 C p 3 C p 0.00660737 4841eov 9 C p 3 C p -0.01021452 4851eov 8 C p 4 C p -0.01021452 4861eov 9 C p 4 C p -0.05268175 4871eov 10 C p 5 C p 0.00831781 4881eov 16 C s 3 C p -0.00234748 4891eov 16 C s 4 C p -0.00287577 4901eov 17 C s 3 C p -0.05279983 4911eov 17 C s 4 C p -0.06468219 4921eov 18 C p 3 C p -0.03131094 4931eov 19 C p 3 C p -0.06690995 4941eov 18 C p 4 C p -0.06690995 4951eov 19 C p 4 C p -0.05866033 4961eov 20 C p 5 C p 0.02330740 4971eov 26 C s 3 C p -0.05494002 4981eov 26 C s 4 C p -0.02157125 4991eov 27 C s 3 C p -0.35361990 5001eov 27 C s 4 C p -0.13884273 5011eov 28 C p 3 C p -0.25587393 5021eov 29 C p 3 C p -0.18082655 5031eov 28 C p 4 C p -0.18082655 5041eov 29 C p 4 C p 0.13367656 5051eov 30 C p 5 C p 0.20467497 5061eov 32 H s 3 C p -0.00737838 5071eov 32 H s 4 C p -0.00651680 5081eov 34 H s 3 C p -0.12012197 5091eov 34 H s 4 C p 0.00954436 5101eov 40 C s 3 C p 0.00979645 5111eov 40 C s 4 C p 0.04830601 5121eov 41 C s 3 C p 0.06995906 5131eov 41 C s 4 C p 0.34496609 5141eov 42 C p 3 C p 0.15824148 5151eov 43 C p 3 C p -0.09696631 5161eov 42 C p 4 C p -0.09696631 5171eov 43 C p 4 C p -0.30023182 5181eov 44 C p 5 C p 0.17790623 5191eov 46 H s 3 C p 0.07313632 5201eov 46 H s 4 C p 0.09176940 5211eov 52 C s 3 C p -0.00066296 5221eov 52 C s 4 C p 0.00272201 5231eov 53 C s 3 C p -0.01682232 5241eov 53 C s 4 C p 0.06907006 5251eov 54 C p 3 C p 0.01247550 5261eov 55 C p 3 C p 0.02712642 5271eov 54 C p 4 C p 0.02712642 5281eov 55 C p 4 C p -0.09229496 5291eov 56 C p 5 C p 0.01908226 5301eov 58 H s 3 C p -0.02185510 5311eov 58 H s 4 C p 0.02971915 5321eov 60 H s 3 C p -0.00065662 5331eov 60 H s 4 C p 0.00810581 5341eov 6 C s 6 C s 1.00000000 5351eov 7 C s 6 C s 0.24836239 5361eov 16 C s 6 C s 0.00000058 5371eov 17 C s 6 C s 0.03557117 5381eov 18 C p 6 C s 0.04481702 5391eov 19 C p 6 C s -0.03839337 5401eov 27 C s 6 C s 0.00156648 5411eov 28 C p 6 C s 0.00126819 5421eov 29 C p 6 C s -0.00344449 5431eov 32 H s 6 C s 0.00509264 5441eov 34 H s 6 C s 0.00007948 5451eov 41 C s 6 C s 0.00000008 5461eov 42 C p 6 C s -0.00000006 5471eov 43 C p 6 C s -0.00000035 5481eov 46 H s 6 C s 0.00000007 5491eov 7 C s 7 C s 1.00000000 5501eov 16 C s 7 C s 0.03557117 5511eov 17 C s 7 C s 0.35371041 5521eov 18 C p 7 C s 0.28849089 5531eov 19 C p 7 C s -0.24714128 5541eov 26 C s 7 C s 0.00156648 5551eov 27 C s 7 C s 0.05577904 5561eov 28 C p 7 C s 0.02866212 5571eov 29 C p 7 C s -0.07784841 5581eov 32 H s 7 C s 0.09300775 5591eov 34 H s 7 C s 0.00588416 5601eov 40 C s 7 C s 0.00000008 5611eov 41 C s 7 C s 0.00025963 5621eov 42 C p 7 C s -0.00010165 5631eov 43 C p 7 C s -0.00056623 5641eov 46 H s 7 C s 0.00008155 5651eov 53 C s 7 C s 0.00000715 5661eov 54 C p 7 C s 0.00000046 5671eov 55 C p 7 C s -0.00001894 5681eov 58 H s 7 C s 0.00002394 5691eov 60 H s 7 C s 0.00000031 5701eov 8 C p 8 C p 1.00000000 5711eov 9 C p 9 C p 1.00000000 5721eov 10 C p 10 C p 1.00000000 5731eov 16 C s 8 C p -0.04481702 5741eov 16 C s 9 C p 0.03839337 5751eov 17 C s 8 C p -0.28849089 5761eov 17 C s 9 C p 0.24714128 5771eov 18 C p 8 C p -0.10189816 5781eov 19 C p 8 C p 0.26261039 5791eov 18 C p 9 C p 0.26261039 5801eov 19 C p 9 C p -0.02032026 5811eov 20 C p 10 C p 0.20464999 5821eov 26 C s 8 C p -0.00126819 5831eov 26 C s 9 C p 0.00344449 5841eov 27 C s 8 C p -0.02866212 5851eov 27 C s 9 C p 0.07784841 5861eov 28 C p 8 C p 0.00691013 5871eov 29 C p 8 C p 0.04402519 5881eov 28 C p 9 C p 0.04402519 5891eov 29 C p 9 C p -0.09645639 5901eov 30 C p 10 C p 0.02311926 5911eov 32 H s 8 C p -0.11684634 5921eov 32 H s 9 C p 0.03019589 5931eov 34 H s 8 C p -0.00484048 5941eov 34 H s 9 C p 0.00854096 5951eov 40 C s 8 C p 0.00000006 5961eov 40 C s 9 C p 0.00000035 5971eov 41 C s 8 C p 0.00010165 5981eov 41 C s 9 C p 0.00056623 5991eov 42 C p 8 C p 0.00004318 6001eov 43 C p 8 C p -0.00022448 6011eov 42 C p 9 C p -0.00022448 6021eov 43 C p 9 C p -0.00116687 6031eov 44 C p 10 C p 0.00008348 6041eov 46 H s 8 C p 0.00006594 6051eov 46 H s 9 C p 0.00016267 6061eov 53 C s 8 C p -0.00000046 6071eov 53 C s 9 C p 0.00001894 6081eov 54 C p 8 C p 0.00000222 6091eov 55 C p 8 C p 0.00000121 6101eov 54 C p 9 C p 0.00000121 6111eov 55 C p 9 C p -0.00004804 6121eov 56 C p 10 C p 0.00000225 6131eov 58 H s 8 C p -0.00001260 6141eov 58 H s 9 C p 0.00005332 6151eov 60 H s 8 C p 0.00000003 6161eov 60 H s 9 C p 0.00000084 6171eov 17 C s 11 C s 0.00038919 6181eov 18 C p 11 C s 0.00097464 6191eov 19 C p 11 C s 0.00036196 6201eov 27 C s 11 C s 0.00170373 6211eov 28 C p 11 C s 0.00390110 6221eov 29 C p 11 C s -0.00065809 6231eov 32 H s 11 C s 0.00001119 6241eov 34 H s 11 C s 0.00008438 6251eov 41 C s 11 C s 0.00126083 6261eov 42 C p 11 C s 0.00093897 6271eov 43 C p 11 C s -0.00287258 6281eov 46 H s 11 C s 0.00131509 6291eov 53 C s 11 C s 0.00000298 6301eov 54 C p 11 C s 0.00000476 6311eov 55 C p 11 C s -0.00000960 6321eov 58 H s 11 C s 0.00000237 6331eov 60 H s 11 C s 0.00000028 6341eov 16 C s 12 C s 0.00038919 6351eov 17 C s 12 C s 0.02519187 6361eov 18 C p 12 C s 0.03809642 6371eov 19 C p 12 C s 0.01414813 6381eov 26 C s 12 C s 0.00170373 6391eov 27 C s 12 C s 0.05855627 6401eov 28 C p 12 C s 0.08539477 6411eov 29 C p 12 C s -0.01440564 6421eov 32 H s 12 C s 0.00175463 6431eov 34 H s 12 C s 0.00610906 6441eov 40 C s 12 C s 0.00126083 6451eov 41 C s 12 C s 0.04921444 6461eov 42 C p 12 C s 0.02306259 6471eov 43 C p 12 C s -0.07055543 6481eov 46 H s 12 C s 0.03623781 6491eov 52 C s 12 C s 0.00000298 6501eov 53 C s 12 C s 0.00173815 6511eov 54 C p 12 C s 0.00152273 6521eov 55 C p 12 C s -0.00307343 6531eov 58 H s 12 C s 0.00068401 6541eov 60 H s 12 C s 0.00019170 6551eov 16 C s 13 C p -0.00097464 6561eov 16 C s 14 C p -0.00036196 6571eov 17 C s 13 C p -0.03809642 6581eov 17 C s 14 C p -0.01414813 6591eov 18 C p 13 C p -0.05237600 6601eov 19 C p 13 C p -0.02304990 6611eov 18 C p 14 C p -0.02304990 6621eov 19 C p 14 C p 0.00112989 6631eov 20 C p 15 C p 0.00969008 6641eov 26 C s 13 C p -0.00390110 6651eov 26 C s 14 C p 0.00065809 6661eov 27 C s 13 C p -0.08539477 6671eov 27 C s 14 C p 0.01440564 6681eov 28 C p 13 C p -0.11288491 6691eov 29 C p 13 C p 0.02315912 6701eov 28 C p 14 C p 0.02315912 6711eov 29 C p 14 C p 0.02049256 6721eov 30 C p 15 C p 0.02439938 6731eov 32 H s 13 C p -0.00297023 6741eov 32 H s 14 C p -0.00110041 6751eov 34 H s 13 C p -0.00963282 6761eov 34 H s 14 C p 0.00324981 6771eov 40 C s 13 C p -0.00093897 6781eov 40 C s 14 C p 0.00287258 6791eov 41 C s 13 C p -0.02306259 6801eov 41 C s 14 C p 0.07055543 6811eov 42 C p 13 C p 0.00828382 6821eov 43 C p 13 C p 0.03624265 6831eov 42 C p 14 C p 0.03624265 6841eov 43 C p 14 C p -0.09074670 6851eov 44 C p 15 C p 0.02013053 6861eov 46 H s 13 C p 0.00569515 6871eov 46 H s 14 C p 0.05195639 6881eov 52 C s 13 C p -0.00000476 6891eov 52 C s 14 C p 0.00000960 6901eov 53 C s 13 C p -0.00152273 6911eov 53 C s 14 C p 0.00307343 6921eov 54 C p 13 C p -0.00079266 6931eov 55 C p 13 C p 0.00277198 6941eov 54 C p 14 C p 0.00277198 6951eov 55 C p 14 C p -0.00501418 6961eov 56 C p 15 C p 0.00058071 6971eov 58 H s 13 C p -0.00085251 6981eov 58 H s 14 C p 0.00099155 6991eov 60 H s 13 C p -0.00011575 7001eov 60 H s 14 C p 0.00037677 7011eov 16 C s 16 C s 1.00000000 7021eov 17 C s 16 C s 0.24836239 7031eov 26 C s 16 C s 0.00000082 7041eov 27 C s 16 C s 0.03728874 7051eov 28 C p 16 C s -0.01013759 7061eov 29 C p 16 C s -0.06099186 7071eov 32 H s 16 C s 0.06102076 7081eov 34 H s 16 C s 0.00527184 7091eov 41 C s 16 C s 0.00000212 7101eov 42 C p 16 C s -0.00000372 7111eov 43 C p 16 C s -0.00000677 7121eov 46 H s 16 C s 0.00000027 7131eov 53 C s 16 C s 0.00000004 7141eov 54 C p 16 C s -0.00000004 7151eov 55 C p 16 C s -0.00000017 7161eov 58 H s 16 C s 0.00000294 7171eov 17 C s 17 C s 1.00000000 7181eov 26 C s 17 C s 0.03728874 7191eov 27 C s 17 C s 0.36341085 7201eov 28 C p 17 C s -0.06345323 7211eov 29 C p 17 C s -0.38176044 7221eov 32 H s 17 C s 0.48574945 7231eov 34 H s 17 C s 0.09534612 7241eov 40 C s 17 C s 0.00000212 7251eov 41 C s 17 C s 0.00144485 7261eov 42 C p 17 C s -0.00138894 7271eov 43 C p 17 C s -0.00252926 7281eov 46 H s 17 C s 0.00018766 7291eov 52 C s 17 C s 0.00000004 7301eov 53 C s 17 C s 0.00017692 7311eov 54 C p 17 C s -0.00008529 7321eov 55 C p 17 C s -0.00039134 7331eov 58 H s 17 C s 0.00077915 7341eov 60 H s 17 C s 0.00000753 7351eov 18 C p 18 C p 1.00000000 7361eov 19 C p 19 C p 1.00000000 7371eov 20 C p 20 C p 1.00000000 7381eov 26 C s 18 C p 0.01013759 7391eov 26 C s 19 C p 0.06099186 7401eov 27 C s 18 C p 0.06345323 7411eov 27 C s 19 C p 0.38176044 7421eov 28 C p 18 C p 0.19755997 7431eov 29 C p 18 C p -0.08732635 7441eov 28 C p 19 C p -0.08732635 7451eov 29 C p 19 C p -0.31331614 7461eov 30 C p 20 C p 0.21207467 7471eov 32 H s 18 C p -0.43567252 7481eov 32 H s 19 C p -0.16041073 7491eov 34 H s 18 C p -0.03533851 7501eov 34 H s 19 C p 0.11815431 7511eov 40 C s 18 C p 0.00000372 7521eov 40 C s 19 C p 0.00000677 7531eov 41 C s 18 C p 0.00138894 7541eov 41 C s 19 C p 0.00252926 7551eov 42 C p 18 C p -0.00089148 7561eov 43 C p 18 C p -0.00249775 7571eov 42 C p 19 C p -0.00249775 7581eov 43 C p 19 C p -0.00406824 7591eov 44 C p 20 C p 0.00048016 7601eov 46 H s 18 C p 0.00024262 7611eov 46 H s 19 C p 0.00030060 7621eov 52 C s 18 C p 0.00000004 7631eov 52 C s 19 C p 0.00000017 7641eov 53 C s 18 C p 0.00008529 7651eov 53 C s 19 C p 0.00039134 7661eov 54 C p 18 C p 0.00001509 7671eov 55 C p 18 C p -0.00019062 7681eov 54 C p 19 C p -0.00019062 7691eov 55 C p 19 C p -0.00081804 7701eov 56 C p 20 C p 0.00005663 7711eov 58 H s 18 C p -0.00004529 7721eov 58 H s 19 C p 0.00147734 7731eov 60 H s 18 C p 0.00000414 7741eov 60 H s 19 C p 0.00001769 7751eov 27 C s 21 C s 0.00037959 7761eov 28 C p 21 C s 0.00078457 7771eov 29 C p 21 C s -0.00064573 7781eov 32 H s 21 C s 0.00008435 7791eov 34 H s 21 C s 0.00001099 7801eov 41 C s 21 C s 0.00000250 7811eov 42 C p 21 C s 0.00000131 7821eov 43 C p 21 C s -0.00000898 7831eov 46 H s 21 C s 0.00000552 7841eov 26 C s 22 C s 0.00037959 7851eov 27 C s 22 C s 0.02483931 7861eov 28 C p 22 C s 0.03097885 7871eov 29 C p 22 C s -0.02549677 7881eov 32 H s 22 C s 0.00610765 7891eov 34 H s 22 C s 0.00173453 7901eov 40 C s 22 C s 0.00000250 7911eov 41 C s 22 C s 0.00158230 7921eov 42 C p 22 C s 0.00045458 7931eov 43 C p 22 C s -0.00310848 7941eov 46 H s 22 C s 0.00114126 7951eov 53 C s 22 C s 0.00002499 7961eov 54 C p 22 C s 0.00001818 7971eov 55 C p 22 C s -0.00005985 7981eov 58 H s 22 C s 0.00002475 7991eov 60 H s 22 C s 0.00000176 8001eov 26 C s 23 C p -0.00078457 8011eov 26 C s 24 C p 0.00064573 8021eov 27 C s 23 C p -0.03097885 8031eov 27 C s 24 C p 0.02549677 8041eov 28 C p 23 C p -0.03206671 8051eov 29 C p 23 C p 0.03424679 8061eov 28 C p 24 C p 0.03424679 8071eov 29 C p 24 C p -0.01864290 8081eov 30 C p 25 C p 0.00954351 8091eov 32 H s 23 C p -0.01016378 8101eov 32 H s 24 C p 0.00007647 8111eov 34 H s 23 C p -0.00242249 8121eov 34 H s 24 C p 0.00198754 8131eov 40 C s 23 C p -0.00000131 8141eov 40 C s 24 C p 0.00000898 8151eov 41 C s 23 C p -0.00045458 8161eov 41 C s 24 C p 0.00310848 8171eov 42 C p 23 C p 0.00039288 8181eov 43 C p 23 C p 0.00091838 8191eov 42 C p 24 C p 0.00091838 8201eov 43 C p 24 C p -0.00575278 8211eov 44 C p 25 C p 0.00052719 8221eov 46 H s 23 C p 0.00027079 8231eov 46 H s 24 C p 0.00209825 8241eov 53 C s 23 C p -0.00001818 8251eov 53 C s 24 C p 0.00005985 8261eov 54 C p 23 C p -0.00000539 8271eov 55 C p 23 C p 0.00004373 8281eov 54 C p 24 C p 0.00004373 8291eov 55 C p 24 C p -0.00013604 8301eov 56 C p 25 C p 0.00000789 8311eov 58 H s 23 C p -0.00002728 8321eov 58 H s 24 C p 0.00004952 8331eov 60 H s 23 C p -0.00000086 8341eov 60 H s 24 C p 0.00000442 8351eov 26 C s 26 C s 1.00000000 8361eov 27 C s 26 C s 0.24836239 8371eov 32 H s 26 C s 0.00526064 8381eov 34 H s 26 C s 0.06126406 8391eov 41 C s 26 C s 0.00105093 8401eov 42 C p 26 C s -0.00162169 8411eov 43 C p 26 C s -0.00198813 8421eov 46 H s 26 C s 0.00006428 8431eov 53 C s 26 C s 0.00012010 8441eov 54 C p 26 C s -0.00008248 8451eov 55 C p 26 C s -0.00034098 8461eov 58 H s 26 C s 0.00076401 8471eov 60 H s 26 C s 0.00000329 8481eov 27 C s 27 C s 1.00000000 8491eov 32 H s 27 C s 0.09520044 8501eov 34 H s 27 C s 0.48672623 8511eov 40 C s 27 C s 0.00105093 8521eov 41 C s 27 C s 0.04432484 8531eov 42 C p 27 C s -0.04273885 8541eov 43 C p 27 C s -0.05239599 8551eov 46 H s 27 C s 0.00515280 8561eov 52 C s 27 C s 0.00012010 8571eov 53 C s 27 C s 0.01304826 8581eov 54 C p 27 C s -0.00523759 8591eov 55 C p 27 C s -0.02165256 8601eov 58 H s 27 C s 0.02519238 8611eov 60 H s 27 C s 0.00083477 8621eov 28 C p 28 C p 1.00000000 8631eov 29 C p 29 C p 1.00000000 8641eov 30 C p 30 C p 1.00000000 8651eov 32 H s 28 C p -0.07164787 8661eov 32 H s 29 C p -0.10017665 8671eov 34 H s 28 C p -0.36054241 8681eov 34 H s 29 C p 0.29342885 8691eov 40 C s 28 C p 0.00162169 8701eov 40 C s 29 C p 0.00198813 8711eov 41 C s 28 C p 0.04273885 8721eov 41 C s 29 C p 0.05239599 8731eov 42 C p 28 C p -0.02709252 8741eov 43 C p 28 C p -0.05520745 8751eov 42 C p 29 C p -0.05520745 8761eov 43 C p 29 C p -0.04974235 8771eov 44 C p 30 C p 0.01793961 8781eov 46 H s 28 C p 0.00667173 8791eov 46 H s 29 C p 0.00554480 8801eov 52 C s 28 C p 0.00008248 8811eov 52 C s 29 C p 0.00034098 8821eov 53 C s 28 C p 0.00523759 8831eov 53 C s 29 C p 0.02165256 8841eov 54 C p 28 C p 0.00254866 8851eov 55 C p 28 C p -0.00923685 8861eov 54 C p 29 C p -0.00923685 8871eov 55 C p 29 C p -0.03340281 8881eov 56 C p 30 C p 0.00478298 8891eov 58 H s 28 C p -0.00476106 8901eov 58 H s 29 C p 0.03728513 8911eov 60 H s 28 C p 0.00039290 8921eov 60 H s 29 C p 0.00152729 8931eov 32 H s 31 H s 0.00010566 8941eov 34 H s 31 H s 0.00071247 8951eov 40 C s 31 H s 0.00112513 8961eov 41 C s 31 H s 0.03261996 8971eov 42 C p 31 H s 0.03180630 8981eov 43 C p 31 H s -0.03531792 8991eov 46 H s 31 H s 0.06152635 9001eov 52 C s 31 H s 0.00000570 9011eov 53 C s 31 H s 0.00116395 9021eov 54 C p 31 H s 0.00144175 9031eov 55 C p 31 H s -0.00160185 9041eov 58 H s 31 H s 0.00023842 9051eov 60 H s 31 H s 0.00025053 9061eov 32 H s 32 H s 1.00000000 9071eov 34 H s 32 H s 0.05049356 9081eov 40 C s 32 H s 0.00000018 9091eov 41 C s 32 H s 0.00014665 9101eov 42 C p 32 H s -0.00018643 9111eov 43 C p 32 H s -0.00024260 9121eov 46 H s 32 H s 0.00001429 9131eov 52 C s 32 H s 0.00000002 9141eov 53 C s 32 H s 0.00003531 9151eov 54 C p 32 H s -0.00003055 9161eov 55 C p 32 H s -0.00007317 9171eov 58 H s 32 H s 0.00029688 9181eov 60 H s 32 H s 0.00000158 9191eov 34 H s 33 H s 0.00010487 9201eov 40 C s 33 H s 0.00000023 9211eov 41 C s 33 H s 0.00017046 9221eov 42 C p 33 H s 0.00010566 9231eov 43 C p 33 H s -0.00033655 9241eov 46 H s 33 H s 0.00024029 9251eov 53 C s 33 H s 0.00000177 9261eov 54 C p 33 H s 0.00000176 9271eov 55 C p 33 H s -0.00000419 9281eov 58 H s 33 H s 0.00000137 9291eov 60 H s 33 H s 0.00000016 9301eov 34 H s 34 H s 1.00000000 9311eov 40 C s 34 H s 0.00086755 9321eov 41 C s 34 H s 0.02741238 9331eov 42 C p 34 H s -0.03595560 9341eov 43 C p 34 H s -0.01883758 9351eov 46 H s 34 H s 0.00247869 9361eov 52 C s 34 H s 0.00089160 9371eov 53 C s 34 H s 0.02791634 9381eov 54 C p 34 H s -0.02333733 9391eov 55 C p 34 H s -0.03403698 9401eov 58 H s 34 H s 0.08943587 9411eov 60 H s 34 H s 0.00263748 9421eov 41 C s 36 C s 0.00000058 9431eov 42 C p 36 C s -0.00000031 9441eov 43 C p 36 C s -0.00000168 9451eov 46 H s 36 C s 0.00000026 9461eov 55 C p 36 C s -0.00000002 9471eov 58 H s 36 C s 0.00000008 9481eov 41 C s 37 C p 0.00000031 9491eov 41 C s 38 C p 0.00000168 9501eov 42 C p 37 C p 0.00000002 9511eov 43 C p 37 C p -0.00000090 9521eov 42 C p 38 C p -0.00000090 9531eov 43 C p 38 C p -0.00000465 9541eov 44 C p 39 C p 0.00000018 9551eov 46 H s 37 C p 0.00000024 9561eov 46 H s 38 C p 0.00000068 9571eov 53 C s 38 C p 0.00000002 9581eov 55 C p 38 C p -0.00000007 9591eov 58 H s 37 C p -0.00000003 9601eov 58 H s 38 C p 0.00000023 9611eov 40 C s 40 C s 1.00000000 9621eov 41 C s 40 C s 0.24836239 9631eov 46 H s 40 C s 0.06069832 9641eov 52 C s 40 C s 0.00000224 9651eov 53 C s 40 C s 0.04283572 9661eov 54 C p 40 C s 0.04749158 9671eov 55 C p 40 C s -0.05282630 9681eov 58 H s 40 C s 0.00560597 9691eov 60 H s 40 C s 0.00577180 9701eov 41 C s 41 C s 1.00000000 9711eov 46 H s 41 C s 0.48445018 9721eov 52 C s 41 C s 0.04283572 9731eov 53 C s 41 C s 0.39315379 9741eov 54 C p 41 C s 0.27265559 9751eov 55 C p 41 C s -0.30328297 9761eov 58 H s 41 C s 0.09965606 9771eov 60 H s 41 C s 0.10177202 9781eov 42 C p 42 C p 1.00000000 9791eov 43 C p 43 C p 1.00000000 9801eov 44 C p 44 C p 1.00000000 9811eov 46 H s 42 C p 0.45129445 9821eov 46 H s 43 C p 0.10556299 9831eov 52 C s 42 C p -0.04749158 9841eov 52 C s 43 C p 0.05282630 9851eov 53 C s 42 C p -0.27265559 9861eov 53 C s 43 C p 0.30328297 9871eov 54 C p 42 C p -0.01649701 9881eov 55 C p 42 C p 0.28028940 9891eov 54 C p 43 C p 0.28028940 9901eov 55 C p 43 C p -0.07628724 9911eov 56 C p 44 C p 0.23548705 9921eov 58 H s 42 C p -0.11842404 9931eov 58 H s 43 C p 0.04900979 9941eov 60 H s 42 C p -0.03568903 9951eov 60 H s 43 C p 0.12555351 9961eov 46 H s 45 H s 0.00000006 9971eov 55 C p 45 H s -0.00000003 9981eov 58 H s 45 H s 0.00000015 9991eov 46 H s 46 H s 1.00000000 10001eov 52 C s 46 H s 0.00610975 10011eov 53 C s 46 H s 0.10603987 10021eov 54 C p 46 H s 0.12644547 10031eov 55 C p 46 H s -0.04804938 10041eov 58 H s 46 H s 0.01461637 10051eov 60 H s 46 H s 0.05493265 10061eov 52 C s 52 C s 1.00000000 10071eov 53 C s 52 C s 0.24836239 10081eov 58 H s 52 C s 0.06141276 10091eov 60 H s 52 C s 0.06131344 10101eov 53 C s 53 C s 1.00000000 10111eov 58 H s 53 C s 0.48732173 10121eov 60 H s 53 C s 0.48692411 10131eov 54 C p 54 C p 1.00000000 10141eov 55 C p 55 C p 1.00000000 10151eov 56 C p 56 C p 1.00000000 10161eov 58 H s 54 C p -0.45887461 10171eov 58 H s 55 C p -0.07654896 10181eov 60 H s 54 C p 0.13399724 10191eov 60 H s 55 C p 0.44524958 10201eov 58 H s 58 H s 1.00000000 10211eov 60 H s 58 H s 0.14896581 10221eov 60 H s 60 H s 1.00000000 1023 ==================================== 1024 End overlap 1-e integrals 1025 ==================================== 1026 Caching 1-el integrals 1027 itol2e modified to match energy 1028 convergence criterion. 1029 1030 General Information 1031 ------------------- 1032 SCF calculation type: DFT 1033 Wavefunction type: closed shell. 1034 No. of atoms : 20 1035 No. of electrons : 70 1036 Alpha electrons : 35 1037 Beta electrons : 35 1038 Charge : 0 1039 Spin multiplicity: 1 1040 Use of symmetry is: on ; symmetry adaption is: on 1041 Maximum number of iterations: 30 1042 AO basis - number of functions: 60 1043 number of shells: 40 1044 Convergence on energy requested: 1.00D-07 1045 Convergence on density requested: 1.00D-05 1046 Convergence on gradient requested: 5.00D-04 1047 1048 XC Information 1049 -------------- 1050 B3LYP Method XC Potential 1051 Hartree-Fock (Exact) Exchange 0.200 1052 Slater Exchange Functional 0.800 local 1053 Becke 1988 Exchange Functional 0.720 non-local 1054 Lee-Yang-Parr Correlation Functional 0.810 1055 VWN I RPA Correlation Functional 0.190 local 1056 1057 Grid Information 1058 ---------------- 1059 Grid used for XC integration: xfine 1060 Radial quadrature: Mura-Knowles 1061 Angular quadrature: Lebedev. 1062 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1063 --- ---------- --------- --------- --------- 1064 C 0.70 100 13.0 1454 1065 H 0.35 100 13.0 1202 1066 Grid pruning is: on 1067 Number of quadrature shells: 1000 1068 Spatial weights used: Erf1 1069 1070 Convergence Information 1071 ----------------------- 1072 Convergence aids based upon iterative change in 1073 total energy or number of iterations. 1074 Levelshifting, if invoked, occurs when the 1075 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1076 DIIS, if invoked, will attempt to extrapolate 1077 using up to (NFOCK): 10 stored Fock matrices. 1078 1079 Damping( 0%) Levelshifting(0.5) DIIS 1080 --------------- ------------------- --------------- 1081 dE on: start ASAP start 1082 dE off: 2 iters 30 iters 30 iters 1083 1084 1085 Screening Tolerance Information 1086 ------------------------------- 1087 Density screening/tol_rho: 1.00D-11 1088 AO Gaussian exp screening on grid/accAOfunc: 16 1089 CD Gaussian exp screening on grid/accCDfunc: 20 1090 XC Gaussian exp screening on grid/accXCfunc: 20 1091 Schwarz screening/accCoul: 1.00D-08 1092 1093 1094 Superposition of Atomic Density Guess 1095 ------------------------------------- 1096 1097 Sum of atomic energies: -376.44825176 1098 1099 Non-variational initial energy 1100 ------------------------------ 1101 1102 Total energy = -379.429467 1103 1-e energy = -1401.451096 1104 2-e energy = 576.084617 1105 HOMO = -0.037645 1106 LUMO = 0.163723 1107 1108 1109 Symmetry analysis of molecular orbitals - initial 1110 ------------------------------------------------- 1111 1112 Numbering of irreducible representations: 1113 1114 1 ag 2 au 3 bg 4 bu 1115 1116 Orbital symmetries: 1117 1118 1 ag 2 bu 3 ag 4 bu 5 bu 1119 6 ag 7 bu 8 ag 9 bu 10 ag 1120 11 ag 12 bu 13 ag 14 bu 15 bu 1121 16 ag 17 ag 18 bu 19 ag 20 ag 1122 21 bu 22 bu 23 ag 24 bu 25 bu 1123 26 ag 27 bu 28 au 29 bu 30 ag 1124 31 ag 32 bg 33 au 34 bg 35 bg 1125 36 au 37 au 38 bg 39 au 40 bg 1126 41 ag 42 bu 43 bu 44 ag 45 bu 1127 1128 Time after variat. SCF: 0.8 1129 Time prior to 1st pass: 0.8 1130 1131 Integral file = ./dvb.aoints.0 1132 Record size in doubles = 65536 No. of integs per rec = 43688 1133 Max. records in memory = 19 Max. records in file = ******** 1134 No. of bits per label = 8 No. of bits per value = 64 1135 1136 1137 #quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0% 1138 1139 1140 Grid_pts file = ./dvb.gridpts.0 1141 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1142 Max. records in memory = 522 Max. recs in file = ********* 1143 1144 1145 Memory utilization after 1st SCF pass: 1146 Heap Space remaining (MW): 5.44 5443610 1147 Stack Space remaining (MW): 13.11 13106284 1148 1149 convergence iter energy DeltaE RMS-Dens Diis-err time 1150 ---------------- ----- ----------------- --------- --------- --------- ------ 1151 d= 0,ls=0.0,diis 1 -382.2544334264 -8.28D+02 1.42D-02 3.78D-01 10.4 1152 d= 0,ls=0.0,diis 2 -382.3017299251 -4.73D-02 6.99D-03 3.82D-02 14.4 1153 d= 0,ls=0.0,diis 3 -382.2954336496 6.30D-03 4.21D-03 7.95D-02 20.0 1154 d= 0,ls=0.0,diis 4 -382.3080990402 -1.27D-02 5.17D-04 8.80D-04 25.6 1155 d= 0,ls=0.0,diis 5 -382.3082353907 -1.36D-04 1.18D-04 4.46D-05 31.2 1156 Resetting Diis 1157 d= 0,ls=0.0,diis 6 -382.3082415300 -6.14D-06 3.19D-05 3.09D-06 36.8 1158 d= 0,ls=0.0,diis 7 -382.3082420068 -4.77D-07 1.42D-05 1.61D-07 42.4 1159 d= 0,ls=0.0,diis 8 -382.3082420043 2.55D-09 7.54D-06 1.77D-07 47.9 1160 1161 1162 Total DFT energy = -382.308242004251 1163 One electron energy = -1400.645115169374 1164 Coulomb energy = 630.242754939282 1165 Exchange-Corr. energy = -57.842893941605 1166 Nuclear repulsion energy = 445.937012167446 1167 1168 Numeric. integr. density = 70.000000232072 1169 1170 Total iterative time = 47.2s 1171 1172 1173 1174 Occupations of the irreducible representations 1175 ---------------------------------------------- 1176 1177 irrep alpha beta 1178 -------- -------- -------- 1179 ag 15.0 15.0 1180 au 2.0 2.0 1181 bg 3.0 3.0 1182 bu 15.0 15.0 1183 1184 1185 DFT Final Molecular Orbital Analysis 1186 ------------------------------------ 1187 1188 Vector 1 Occ=2.000000D+00 E=-1.002024D+01 Symmetry=bu 1189 MO Center= 4.7D-11, 2.8D-10, 4.2D-27, r^2= 2.1D+00 1190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1191 ----- ------------ --------------- ----- ------------ --------------- 1192 1 0.699304 1 C s 6 -0.699304 2 C s 1193 1194 Vector 2 Occ=2.000000D+00 E=-1.002019D+01 Symmetry=ag 1195 MO Center= -4.7D-11, -2.8D-10, 1.1D-34, r^2= 2.1D+00 1196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1197 ----- ------------ --------------- ----- ------------ --------------- 1198 1 0.699301 1 C s 6 0.699301 2 C s 1199 1200 Vector 3 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=bu 1201 MO Center= -1.9D-09, -1.0D-08, 1.1D-24, r^2= 8.6D+00 1202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1203 ----- ------------ --------------- ----- ------------ --------------- 1204 35 0.699780 11 C s 40 -0.699780 12 C s 1205 1206 Vector 4 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=ag 1207 MO Center= 1.9D-09, 1.0D-08, -5.1D-34, r^2= 8.6D+00 1208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1209 ----- ------------ --------------- ----- ------------ --------------- 1210 35 0.699695 11 C s 40 0.699695 12 C s 1211 1212 Vector 5 Occ=2.000000D+00 E=-1.000689D+01 Symmetry=ag 1213 MO Center= 2.3D-15, -3.7D-16, 7.8D-35, r^2= 2.0D+00 1214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1215 ----- ------------ --------------- ----- ------------ --------------- 1216 21 0.546412 5 C s 26 0.546412 6 C s 1217 11 -0.437513 3 C s 16 -0.437513 4 C s 1218 1219 Vector 6 Occ=2.000000D+00 E=-1.000688D+01 Symmetry=bu 1220 MO Center= 4.7D-13, 3.8D-12, 9.8D-24, r^2= 2.0D+00 1221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1222 ----- ------------ --------------- ----- ------------ --------------- 1223 21 0.555878 5 C s 26 -0.555878 6 C s 1224 11 -0.424322 3 C s 16 0.424322 4 C s 1225 1226 Vector 7 Occ=2.000000D+00 E=-1.000624D+01 Symmetry=bu 1227 MO Center= -4.7D-11, 1.3D-12, 5.5D-26, r^2= 2.0D+00 1228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1229 ----- ------------ --------------- ----- ------------ --------------- 1230 11 0.556849 3 C s 16 -0.556849 4 C s 1231 21 0.425633 5 C s 26 -0.425633 6 C s 1232 1233 Vector 8 Occ=2.000000D+00 E=-1.000609D+01 Symmetry=ag 1234 MO Center= 4.6D-11, -5.1D-12, 8.5D-19, r^2= 2.0D+00 1235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1236 ----- ------------ --------------- ----- ------------ --------------- 1237 11 0.546521 3 C s 16 0.546521 4 C s 1238 21 0.437747 5 C s 26 0.437747 6 C s 1239 1240 Vector 9 Occ=2.000000D+00 E=-9.992163D+00 Symmetry=bu 1241 MO Center= -8.4D-17, 3.8D-16, 1.8D-34, r^2= 1.5D+01 1242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1243 ----- ------------ --------------- ----- ------------ --------------- 1244 47 0.700479 15 C s 52 -0.700479 16 C s 1245 1246 Vector 10 Occ=2.000000D+00 E=-9.992163D+00 Symmetry=ag 1247 MO Center= 7.8D-17, -7.8D-16, -8.6D-34, r^2= 1.5D+01 1248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1249 ----- ------------ --------------- ----- ------------ --------------- 1250 47 0.700478 15 C s 52 0.700478 16 C s 1251 1252 Vector 11 Occ=2.000000D+00 E=-8.094667D-01 Symmetry=ag 1253 MO Center= 1.8D-15, -6.7D-15, -5.8D-18, r^2= 3.0D+00 1254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1255 ----- ------------ --------------- ----- ------------ --------------- 1256 2 0.274702 1 C s 7 0.274702 2 C s 1257 12 0.247017 3 C s 17 0.247017 4 C s 1258 22 0.246689 5 C s 27 0.246689 6 C s 1259 1260 Vector 12 Occ=2.000000D+00 E=-7.539346D-01 Symmetry=bu 1261 MO Center= 1.1D-15, 1.5D-14, -1.4D-21, r^2= 7.8D+00 1262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1263 ----- ------------ --------------- ----- ------------ --------------- 1264 36 -0.297169 11 C s 41 0.297169 12 C s 1265 2 0.273786 1 C s 7 -0.273786 2 C s 1266 48 -0.209313 15 C s 53 0.209313 16 C s 1267 1268 Vector 13 Occ=2.000000D+00 E=-7.178616D-01 Symmetry=ag 1269 MO Center= -9.1D-16, -7.6D-15, 2.2D-16, r^2= 1.1D+01 1270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1271 ----- ------------ --------------- ----- ------------ --------------- 1272 36 0.314817 11 C s 41 0.314817 12 C s 1273 48 0.309767 15 C s 53 0.309767 16 C s 1274 1275 Vector 14 Occ=2.000000D+00 E=-6.999224D-01 Symmetry=bu 1276 MO Center= -3.7D-15, -1.6D-16, 1.4D-20, r^2= 3.2D+00 1277 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1278 ----- ------------ --------------- ----- ------------ --------------- 1279 12 0.357134 3 C s 17 -0.357134 4 C s 1280 22 0.323905 5 C s 27 -0.323905 6 C s 1281 1282 Vector 15 Occ=2.000000D+00 E=-6.673150D-01 Symmetry=bu 1283 MO Center= -1.7D-18, -2.1D-15, -1.2D-19, r^2= 9.1D+00 1284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1285 ----- ------------ --------------- ----- ------------ --------------- 1286 48 0.299508 15 C s 53 -0.299508 16 C s 1287 2 0.274066 1 C s 7 -0.274066 2 C s 1288 22 -0.202279 5 C s 27 0.202279 6 C s 1289 1290 Vector 16 Occ=2.000000D+00 E=-5.885094D-01 Symmetry=ag 1291 MO Center= -8.4D-16, -1.7D-15, -1.2D-16, r^2= 8.4D+00 1292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1293 ----- ------------ --------------- ----- ------------ --------------- 1294 48 0.241406 15 C s 53 0.241406 16 C s 1295 22 0.233815 5 C s 27 0.233815 6 C s 1296 2 -0.206378 1 C s 7 -0.206378 2 C s 1297 14 -0.160007 3 C py 19 0.160007 4 C py 1298 36 -0.159613 11 C s 41 -0.159613 12 C s 1299 1300 Vector 17 Occ=2.000000D+00 E=-5.591516D-01 Symmetry=ag 1301 MO Center= -5.4D-17, 4.5D-16, 2.2D-32, r^2= 5.1D+00 1302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1303 ----- ------------ --------------- ----- ------------ --------------- 1304 12 0.326033 3 C s 17 0.326033 4 C s 1305 3 0.184864 1 C px 8 -0.184864 2 C px 1306 22 -0.170744 5 C s 24 0.170444 5 C py 1307 27 -0.170744 6 C s 29 -0.170444 6 C py 1308 31 0.169234 7 H s 32 0.169234 8 H s 1309 1310 Vector 18 Occ=2.000000D+00 E=-5.314208D-01 Symmetry=bu 1311 MO Center= -7.0D-16, -4.3D-15, -1.3D-17, r^2= 1.2D+01 1312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1313 ----- ------------ --------------- ----- ------------ --------------- 1314 36 0.302767 11 C s 41 -0.302767 12 C s 1315 48 -0.249165 15 C s 53 0.249165 16 C s 1316 45 0.170519 13 H s 46 -0.170519 14 H s 1317 57 -0.160626 17 H s 58 0.160626 18 H s 1318 12 0.154466 3 C s 17 -0.154466 4 C s 1319 1320 Vector 19 Occ=2.000000D+00 E=-5.099375D-01 Symmetry=ag 1321 MO Center= 4.2D-16, 4.9D-15, 2.0D-32, r^2= 7.5D+00 1322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1323 ----- ------------ --------------- ----- ------------ --------------- 1324 23 0.201895 5 C px 28 -0.201895 6 C px 1325 13 0.184492 3 C px 18 -0.184492 4 C px 1326 36 0.180759 11 C s 41 0.180759 12 C s 1327 33 0.169279 9 H s 34 0.169279 10 H s 1328 22 0.166024 5 C s 27 0.166024 6 C s 1329 1330 Vector 20 Occ=2.000000D+00 E=-4.575996D-01 Symmetry=ag 1331 MO Center= -2.4D-16, 1.0D-15, 1.1D-32, r^2= 9.5D+00 1332 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1333 ----- ------------ --------------- ----- ------------ --------------- 1334 49 0.212730 15 C px 54 -0.212730 16 C px 1335 38 0.184649 11 C py 43 -0.184649 12 C py 1336 57 0.179111 17 H s 58 0.179111 18 H s 1337 45 -0.153094 13 H s 46 -0.153094 14 H s 1338 1339 Vector 21 Occ=2.000000D+00 E=-4.391971D-01 Symmetry=bu 1340 MO Center= 1.5D-15, 2.4D-15, -1.9D-17, r^2= 1.0D+01 1341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1342 ----- ------------ --------------- ----- ------------ --------------- 1343 37 0.219233 11 C px 42 0.219233 12 C px 1344 50 0.210291 15 C py 55 0.210291 16 C py 1345 14 0.184960 3 C py 19 0.184960 4 C py 1346 59 -0.178127 19 H s 60 0.178127 20 H s 1347 45 -0.155495 13 H s 46 0.155495 14 H s 1348 1349 Vector 22 Occ=2.000000D+00 E=-4.110182D-01 Symmetry=bu 1350 MO Center= 3.4D-16, 2.3D-15, -1.4D-17, r^2= 6.8D+00 1351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1352 ----- ------------ --------------- ----- ------------ --------------- 1353 2 0.235310 1 C s 7 -0.235310 2 C s 1354 33 0.230467 9 H s 34 -0.230467 10 H s 1355 31 -0.226658 7 H s 32 0.226658 8 H s 1356 13 -0.222261 3 C px 18 -0.222261 4 C px 1357 24 -0.177972 5 C py 29 -0.177972 6 C py 1358 1359 Vector 23 Occ=2.000000D+00 E=-3.976933D-01 Symmetry=bu 1360 MO Center= 1.2D-15, 3.2D-15, -2.2D-17, r^2= 8.7D+00 1361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1362 ----- ------------ --------------- ----- ------------ --------------- 1363 23 0.251236 5 C px 28 0.251236 6 C px 1364 49 0.250511 15 C px 54 0.250511 16 C px 1365 3 -0.220827 1 C px 8 -0.220827 2 C px 1366 57 0.215415 17 H s 58 -0.215415 18 H s 1367 38 0.181486 11 C py 43 0.181486 12 C py 1368 1369 Vector 24 Occ=2.000000D+00 E=-3.959385D-01 Symmetry=ag 1370 MO Center= 8.8D-17, -1.1D-15, 1.7D-17, r^2= 1.5D+01 1371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1372 ----- ------------ --------------- ----- ------------ --------------- 1373 50 0.338998 15 C py 55 -0.338998 16 C py 1374 59 -0.262596 19 H s 60 -0.262596 20 H s 1375 37 0.251492 11 C px 42 -0.251492 12 C px 1376 1377 Vector 25 Occ=2.000000D+00 E=-3.744297D-01 Symmetry=bu 1378 MO Center= -1.4D-15, 2.7D-16, 5.0D-18, r^2= 4.4D+00 1379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1380 ----- ------------ --------------- ----- ------------ --------------- 1381 13 0.307585 3 C px 18 0.307585 4 C px 1382 31 0.252268 7 H s 32 -0.252268 8 H s 1383 24 -0.226088 5 C py 29 -0.226088 6 C py 1384 33 0.218183 9 H s 34 -0.218183 10 H s 1385 23 0.188062 5 C px 28 0.188062 6 C px 1386 1387 Vector 26 Occ=2.000000D+00 E=-3.509367D-01 Symmetry=bu 1388 MO Center= -2.4D-15, -7.3D-15, -4.4D-17, r^2= 9.0D+00 1389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1390 ----- ------------ --------------- ----- ------------ --------------- 1391 50 -0.245677 15 C py 55 -0.245677 16 C py 1392 14 0.224344 3 C py 19 0.224344 4 C py 1393 37 -0.201678 11 C px 42 -0.201678 12 C px 1394 24 -0.193257 5 C py 29 -0.193257 6 C py 1395 38 0.187745 11 C py 43 0.187745 12 C py 1396 1397 Vector 27 Occ=2.000000D+00 E=-3.470152D-01 Symmetry=ag 1398 MO Center= 3.6D-15, 7.5D-16, -9.0D-17, r^2= 1.2D+01 1399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1400 ----- ------------ --------------- ----- ------------ --------------- 1401 49 0.295189 15 C px 54 -0.295189 16 C px 1402 57 0.268012 17 H s 58 0.268012 18 H s 1403 37 -0.208878 11 C px 42 0.208878 12 C px 1404 45 0.200233 13 H s 46 0.200233 14 H s 1405 31 -0.156471 7 H s 32 -0.156471 8 H s 1406 1407 Vector 28 Occ=2.000000D+00 E=-3.244706D-01 Symmetry=au 1408 MO Center= -5.1D-17, 6.9D-15, -5.8D-17, r^2= 3.6D+00 1409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1410 ----- ------------ --------------- ----- ------------ --------------- 1411 5 0.337608 1 C pz 10 0.337608 2 C pz 1412 15 0.297979 3 C pz 20 0.297979 4 C pz 1413 25 0.297170 5 C pz 30 0.297170 6 C pz 1414 39 0.173946 11 C pz 44 0.173946 12 C pz 1415 1416 Vector 29 Occ=2.000000D+00 E=-3.110645D-01 Symmetry=bu 1417 MO Center= -1.5D-15, -5.6D-16, 1.1D-17, r^2= 1.2D+01 1418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1419 ----- ------------ --------------- ----- ------------ --------------- 1420 45 0.259102 13 H s 46 -0.259102 14 H s 1421 4 0.241973 1 C py 9 0.241973 2 C py 1422 57 0.231029 17 H s 58 -0.231029 18 H s 1423 37 -0.217251 11 C px 42 -0.217251 12 C px 1424 59 -0.212334 19 H s 60 0.212334 20 H s 1425 1426 Vector 30 Occ=2.000000D+00 E=-2.929833D-01 Symmetry=ag 1427 MO Center= 1.2D-15, 2.7D-15, 2.0D-16, r^2= 6.1D+00 1428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1429 ----- ------------ --------------- ----- ------------ --------------- 1430 14 -0.278184 3 C py 19 0.278184 4 C py 1431 4 0.268398 1 C py 9 -0.268398 2 C py 1432 38 0.248142 11 C py 43 -0.248142 12 C py 1433 33 -0.240411 9 H s 34 -0.240411 10 H s 1434 24 0.234450 5 C py 29 -0.234450 6 C py 1435 1436 Vector 31 Occ=2.000000D+00 E=-2.874965D-01 Symmetry=ag 1437 MO Center= -5.9D-16, -2.1D-16, -1.3D-16, r^2= 6.2D+00 1438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1439 ----- ------------ --------------- ----- ------------ --------------- 1440 3 0.295855 1 C px 8 -0.295855 2 C px 1441 23 0.280599 5 C px 28 -0.280599 6 C px 1442 31 -0.258071 7 H s 32 -0.258071 8 H s 1443 13 -0.222116 3 C px 18 0.222116 4 C px 1444 45 -0.182739 13 H s 46 -0.182739 14 H s 1445 1446 Vector 32 Occ=2.000000D+00 E=-2.634557D-01 Symmetry=bg 1447 MO Center= 4.3D-15, 1.4D-13, -1.1D-21, r^2= 7.8D+00 1448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1449 ----- ------------ --------------- ----- ------------ --------------- 1450 39 -0.376480 11 C pz 44 0.376480 12 C pz 1451 5 0.348964 1 C pz 10 -0.348964 2 C pz 1452 51 -0.271399 15 C pz 56 0.271399 16 C pz 1453 1454 Vector 33 Occ=2.000000D+00 E=-2.123365D-01 Symmetry=au 1455 MO Center= -1.5D-14, -1.9D-13, -3.1D-16, r^2= 1.1D+01 1456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1457 ----- ------------ --------------- ----- ------------ --------------- 1458 51 0.417961 15 C pz 56 0.417961 16 C pz 1459 39 0.413781 11 C pz 44 0.413781 12 C pz 1460 15 -0.179204 3 C pz 20 -0.179204 4 C pz 1461 25 -0.176633 5 C pz 30 -0.176633 6 C pz 1462 1463 Vector 34 Occ=2.000000D+00 E=-1.951682D-01 Symmetry=bg 1464 MO Center= 9.4D-15, -1.2D-15, -3.0D-18, r^2= 2.7D+00 1465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1466 ----- ------------ --------------- ----- ------------ --------------- 1467 15 0.463626 3 C pz 20 -0.463626 4 C pz 1468 25 0.457537 5 C pz 30 -0.457537 6 C pz 1469 1470 Vector 35 Occ=2.000000D+00 E=-1.529965D-01 Symmetry=bg 1471 MO Center= 1.2D-15, 3.7D-14, 3.3D-17, r^2= 8.1D+00 1472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1473 ----- ------------ --------------- ----- ------------ --------------- 1474 51 0.397371 15 C pz 56 -0.397371 16 C pz 1475 5 0.387554 1 C pz 10 -0.387554 2 C pz 1476 25 -0.230743 5 C pz 30 0.230743 6 C pz 1477 39 0.223675 11 C pz 44 -0.223675 12 C pz 1478 15 0.215069 3 C pz 20 -0.215069 4 C pz 1479 1480 Vector 36 Occ=0.000000D+00 E= 3.750921D-02 Symmetry=au 1481 MO Center= 9.7D-17, 2.7D-14, 2.6D-16, r^2= 8.0D+00 1482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1483 ----- ------------ --------------- ----- ------------ --------------- 1484 51 -0.449614 15 C pz 56 -0.449614 16 C pz 1485 5 0.442670 1 C pz 10 0.442670 2 C pz 1486 25 -0.277553 5 C pz 30 -0.277553 6 C pz 1487 39 0.256133 11 C pz 44 0.256133 12 C pz 1488 15 -0.232265 3 C pz 20 -0.232265 4 C pz 1489 1490 Vector 37 Occ=0.000000D+00 E= 9.011734D-02 Symmetry=au 1491 MO Center= 1.2D-15, 2.6D-16, -7.4D-18, r^2= 2.7D+00 1492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1493 ----- ------------ --------------- ----- ------------ --------------- 1494 15 0.582692 3 C pz 20 0.582692 4 C pz 1495 25 -0.553237 5 C pz 30 -0.553237 6 C pz 1496 1497 Vector 38 Occ=0.000000D+00 E= 1.107280D-01 Symmetry=bg 1498 MO Center= 2.5D-15, -3.0D-14, 7.0D-17, r^2= 1.1D+01 1499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1500 ----- ------------ --------------- ----- ------------ --------------- 1501 39 0.522167 11 C pz 44 -0.522167 12 C pz 1502 51 -0.523103 15 C pz 56 0.523103 16 C pz 1503 15 0.240693 3 C pz 20 -0.240693 4 C pz 1504 25 -0.232246 5 C pz 30 0.232246 6 C pz 1505 1506 Vector 39 Occ=0.000000D+00 E= 1.822016D-01 Symmetry=au 1507 MO Center= 6.9D-18, 6.1D-15, 3.6D-16, r^2= 7.9D+00 1508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1509 ----- ------------ --------------- ----- ------------ --------------- 1510 39 -0.529134 11 C pz 44 -0.529134 12 C pz 1511 5 0.497218 1 C pz 10 0.497218 2 C pz 1512 51 0.379694 15 C pz 56 0.379694 16 C pz 1513 25 -0.199198 5 C pz 30 -0.199198 6 C pz 1514 15 -0.166739 3 C pz 20 -0.166739 4 C pz 1515 1516 Vector 40 Occ=0.000000D+00 E= 2.723015D-01 Symmetry=bg 1517 MO Center= -3.8D-15, -5.8D-15, 6.3D-17, r^2= 3.8D+00 1518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1519 ----- ------------ --------------- ----- ------------ --------------- 1520 5 0.543477 1 C pz 10 -0.543477 2 C pz 1521 25 0.466878 5 C pz 30 -0.466878 6 C pz 1522 15 -0.464184 3 C pz 20 0.464184 4 C pz 1523 39 0.287731 11 C pz 44 -0.287731 12 C pz 1524 51 -0.156154 15 C pz 56 0.156154 16 C pz 1525 1526 Vector 41 Occ=0.000000D+00 E= 3.324847D-01 Symmetry=ag 1527 MO Center= 1.2D-16, -2.2D-16, -8.7D-17, r^2= 8.8D+00 1528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1529 ----- ------------ --------------- ----- ------------ --------------- 1530 33 -0.423790 9 H s 34 -0.423790 10 H s 1531 31 -0.413781 7 H s 32 -0.413781 8 H s 1532 2 0.401569 1 C s 7 0.401569 2 C s 1533 59 -0.358542 19 H s 60 -0.358542 20 H s 1534 38 -0.338105 11 C py 43 0.338105 12 C py 1535 1536 Vector 42 Occ=0.000000D+00 E= 3.406450D-01 Symmetry=bu 1537 MO Center= 2.0D-15, 2.5D-15, -1.1D-17, r^2= 1.0D+01 1538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1539 ----- ------------ --------------- ----- ------------ --------------- 1540 45 0.433827 13 H s 46 -0.433827 14 H s 1541 13 0.355437 3 C px 18 0.355437 4 C px 1542 37 0.344559 11 C px 42 0.344559 12 C px 1543 31 -0.321888 7 H s 32 0.321888 8 H s 1544 57 -0.323133 17 H s 58 0.323133 18 H s 1545 1546 Vector 43 Occ=0.000000D+00 E= 3.795219D-01 Symmetry=bu 1547 MO Center= -2.0D-16, -3.9D-16, 1.0D-16, r^2= 7.8D+00 1548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1549 ----- ------------ --------------- ----- ------------ --------------- 1550 36 0.546115 11 C s 41 -0.546115 12 C s 1551 4 0.461528 1 C py 9 0.461528 2 C py 1552 33 0.405572 9 H s 34 -0.405572 10 H s 1553 59 0.351697 19 H s 60 -0.351697 20 H s 1554 2 0.338376 1 C s 7 -0.338376 2 C s 1555 1556 Vector 44 Occ=0.000000D+00 E= 3.812902D-01 Symmetry=ag 1557 MO Center= -3.5D-15, -1.4D-14, 7.3D-17, r^2= 1.2D+01 1558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1559 ----- ------------ --------------- ----- ------------ --------------- 1560 45 0.579606 13 H s 46 0.579606 14 H s 1561 12 0.393525 3 C s 17 0.393525 4 C s 1562 57 -0.391441 17 H s 58 -0.391441 18 H s 1563 36 -0.382166 11 C s 41 -0.382166 12 C s 1564 37 0.338369 11 C px 42 -0.338369 12 C px 1565 1566 Vector 45 Occ=0.000000D+00 E= 4.103420D-01 Symmetry=ag 1567 MO Center= -4.5D-13, 1.3D-12, 6.1D-17, r^2= 1.1D+01 1568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1569 ----- ------------ --------------- ----- ------------ --------------- 1570 48 0.647348 15 C s 53 0.647348 16 C s 1571 22 0.620079 5 C s 27 0.620079 6 C s 1572 57 -0.513314 17 H s 58 -0.513314 18 H s 1573 12 -0.443652 3 C s 17 -0.443652 4 C s 1574 59 -0.320794 19 H s 60 -0.320794 20 H s 1575 1576 Vector 46 Occ=0.000000D+00 E= 4.112339D-01 Symmetry=bu 1577 MO Center= 4.4D-13, -1.3D-12, -2.0D-16, r^2= 1.1D+01 1578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1579 ----- ------------ --------------- ----- ------------ --------------- 1580 22 0.613158 5 C s 27 -0.613158 6 C s 1581 48 0.539738 15 C s 53 -0.539738 16 C s 1582 2 0.476220 1 C s 7 -0.476220 2 C s 1583 57 -0.447816 17 H s 58 0.447816 18 H s 1584 12 -0.440665 3 C s 17 0.440665 4 C s 1585 1586 Vector 47 Occ=0.000000D+00 E= 4.258026D-01 Symmetry=bu 1587 MO Center= 2.0D-15, 1.5D-14, 4.5D-18, r^2= 9.2D+00 1588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1589 ----- ------------ --------------- ----- ------------ --------------- 1590 31 0.603108 7 H s 32 -0.603108 8 H s 1591 36 -0.446800 11 C s 41 0.446800 12 C s 1592 45 0.437140 13 H s 46 -0.437140 14 H s 1593 12 -0.368677 3 C s 17 0.368677 4 C s 1594 59 0.337702 19 H s 60 -0.337702 20 H s 1595 1596 Vector 48 Occ=0.000000D+00 E= 4.393595D-01 Symmetry=ag 1597 MO Center= 3.3D-15, 5.1D-14, -9.6D-17, r^2= 7.5D+00 1598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1599 ----- ------------ --------------- ----- ------------ --------------- 1600 2 0.782305 1 C s 7 0.782305 2 C s 1601 36 -0.556792 11 C s 41 -0.556792 12 C s 1602 12 -0.499660 3 C s 17 -0.499660 4 C s 1603 22 -0.411568 5 C s 27 -0.411568 6 C s 1604 48 0.409886 15 C s 53 0.409886 16 C s 1605 1606 Vector 49 Occ=0.000000D+00 E= 4.537212D-01 Symmetry=bu 1607 MO Center= 1.1D-14, -6.9D-14, 3.8D-17, r^2= 1.2D+01 1608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1609 ----- ------------ --------------- ----- ------------ --------------- 1610 48 0.706721 15 C s 53 -0.706721 16 C s 1611 57 -0.525555 17 H s 58 0.525555 18 H s 1612 33 0.477113 9 H s 34 -0.477113 10 H s 1613 36 -0.429001 11 C s 41 0.429001 12 C s 1614 22 -0.407169 5 C s 27 0.407169 6 C s 1615 1616 Vector 50 Occ=0.000000D+00 E= 4.783353D-01 Symmetry=ag 1617 MO Center= -8.0D-15, 1.4D-14, -9.9D-17, r^2= 1.1D+01 1618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1619 ----- ------------ --------------- ----- ------------ --------------- 1620 12 0.706217 3 C s 17 0.706217 4 C s 1621 22 -0.619402 5 C s 27 -0.619402 6 C s 1622 59 -0.475187 19 H s 60 -0.475187 20 H s 1623 48 0.415041 15 C s 53 0.415041 16 C s 1624 50 -0.382621 15 C py 55 0.382621 16 C py 1625 1626 Vector 51 Occ=0.000000D+00 E= 5.255619D-01 Symmetry=ag 1627 MO Center= 1.0D-15, -3.2D-15, -1.4D-17, r^2= 6.5D+00 1628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1629 ----- ------------ --------------- ----- ------------ --------------- 1630 4 0.601873 1 C py 9 -0.601873 2 C py 1631 36 -0.491669 11 C s 41 -0.491669 12 C s 1632 13 -0.452502 3 C px 18 0.452502 4 C px 1633 2 -0.448702 1 C s 7 -0.448702 2 C s 1634 49 -0.342028 15 C px 54 0.342028 16 C px 1635 1636 Vector 52 Occ=0.000000D+00 E= 5.463507D-01 Symmetry=bu 1637 MO Center= 5.7D-15, -1.3D-14, -5.2D-18, r^2= 7.7D+00 1638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1639 ----- ------------ --------------- ----- ------------ --------------- 1640 12 0.647801 3 C s 17 -0.647801 4 C s 1641 3 -0.560732 1 C px 8 -0.560732 2 C px 1642 50 0.483439 15 C py 55 0.483439 16 C py 1643 24 -0.478220 5 C py 29 -0.478220 6 C py 1644 59 0.356004 19 H s 60 -0.356004 20 H s 1645 1646 Vector 53 Occ=0.000000D+00 E= 5.764358D-01 Symmetry=ag 1647 MO Center= -2.1D-15, 9.2D-16, -2.0D-17, r^2= 5.4D+00 1648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1649 ----- ------------ --------------- ----- ------------ --------------- 1650 13 0.537125 3 C px 18 -0.537125 4 C px 1651 23 -0.522141 5 C px 28 0.522141 6 C px 1652 33 0.519104 9 H s 34 0.519104 10 H s 1653 31 -0.448313 7 H s 32 -0.448313 8 H s 1654 24 0.400194 5 C py 29 -0.400194 6 C py 1655 1656 Vector 54 Occ=0.000000D+00 E= 5.984381D-01 Symmetry=bu 1657 MO Center= -5.4D-15, 1.7D-15, 4.6D-18, r^2= 4.8D+00 1658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1659 ----- ------------ --------------- ----- ------------ --------------- 1660 14 0.723029 3 C py 19 0.723029 4 C py 1661 22 0.599919 5 C s 27 -0.599919 6 C s 1662 36 -0.415408 11 C s 41 0.415408 12 C s 1663 2 -0.405912 1 C s 7 0.405912 2 C s 1664 24 0.394227 5 C py 29 0.394227 6 C py 1665 1666 Vector 55 Occ=0.000000D+00 E= 6.248973D-01 Symmetry=bu 1667 MO Center= 1.9D-15, -3.1D-16, -1.2D-18, r^2= 1.1D+01 1668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1669 ----- ------------ --------------- ----- ------------ --------------- 1670 2 0.608534 1 C s 7 -0.608534 2 C s 1671 49 -0.528892 15 C px 54 -0.528892 16 C px 1672 38 0.480661 11 C py 43 0.480661 12 C py 1673 23 -0.365994 5 C px 28 -0.365994 6 C px 1674 57 0.363289 17 H s 58 -0.363289 18 H s 1675 1676 Vector 56 Occ=0.000000D+00 E= 6.398334D-01 Symmetry=ag 1677 MO Center= 4.8D-16, 6.7D-15, -9.9D-17, r^2= 9.4D+00 1678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1679 ----- ------------ --------------- ----- ------------ --------------- 1680 37 0.549269 11 C px 42 -0.549269 12 C px 1681 50 -0.534300 15 C py 55 0.534300 16 C py 1682 14 0.383477 3 C py 19 -0.383477 4 C py 1683 4 -0.364576 1 C py 9 0.364576 2 C py 1684 59 -0.330751 19 H s 60 -0.330751 20 H s 1685 1686 Vector 57 Occ=0.000000D+00 E= 6.828368D-01 Symmetry=ag 1687 MO Center= -5.8D-16, -1.3D-15, 1.7D-18, r^2= 9.3D+00 1688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1689 ----- ------------ --------------- ----- ------------ --------------- 1690 38 0.663093 11 C py 43 -0.663093 12 C py 1691 49 -0.580412 15 C px 54 0.580412 16 C px 1692 24 -0.449231 5 C py 29 0.449231 6 C py 1693 14 -0.392088 3 C py 19 0.392088 4 C py 1694 4 -0.381669 1 C py 9 0.381669 2 C py 1695 1696 Vector 58 Occ=0.000000D+00 E= 7.173570D-01 Symmetry=bu 1697 MO Center= 2.3D-15, 2.9D-14, -5.9D-20, r^2= 9.6D+00 1698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1699 ----- ------------ --------------- ----- ------------ --------------- 1700 37 0.608025 11 C px 42 0.608025 12 C px 1701 48 -0.538017 15 C s 50 -0.540484 15 C py 1702 53 0.538017 16 C s 55 -0.540484 16 C py 1703 36 0.466540 11 C s 38 -0.464867 11 C py 1704 41 -0.466540 12 C s 43 -0.464867 12 C py 1705 1706 Vector 59 Occ=0.000000D+00 E= 7.790413D-01 Symmetry=ag 1707 MO Center= -2.3D-15, -2.5D-14, -5.2D-17, r^2= 5.4D+00 1708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1709 ----- ------------ --------------- ----- ------------ --------------- 1710 3 0.702431 1 C px 8 -0.702431 2 C px 1711 14 -0.534059 3 C py 19 0.534059 4 C py 1712 23 -0.435986 5 C px 28 0.435986 6 C px 1713 37 0.429836 11 C px 42 -0.429836 12 C px 1714 24 -0.411037 5 C py 29 0.411037 6 C py 1715 1716 Vector 60 Occ=0.000000D+00 E= 7.942624D-01 Symmetry=bu 1717 MO Center= -2.7D-16, -4.1D-15, 3.1D-23, r^2= 3.4D+00 1718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1719 ----- ------------ --------------- ----- ------------ --------------- 1720 4 0.657693 1 C py 9 0.657693 2 C py 1721 13 -0.568325 3 C px 18 -0.568325 4 C px 1722 23 0.496519 5 C px 28 0.496519 6 C px 1723 22 -0.413797 5 C s 27 0.413797 6 C s 1724 24 -0.395895 5 C py 29 -0.395895 6 C py 1725 1726 Final MO vectors 1727 ---------------- 1728 1729 1730 global array: alpha evecs[1:60,1:60], handle: -995 1731 1732 1 2 3 4 5 6 1733 ----------- ----------- ----------- ----------- ----------- ----------- 1734 1 0.69930 0.69930 -0.02742 0.02765 0.00327 -0.02868 1735 2 0.03156 0.03135 0.00410 -0.00406 -0.00081 0.00816 1736 3 -0.00002 0.00003 0.00067 -0.00065 0.00525 -0.00123 1737 4 -0.00091 -0.00063 0.00416 -0.00413 -0.00054 -0.00308 1738 5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 1739 6 -0.69930 0.69930 0.02742 0.02765 0.00327 0.02868 1740 7 -0.03156 0.03135 -0.00410 -0.00406 -0.00081 -0.00816 1741 8 -0.00002 -0.00003 0.00067 0.00065 -0.00525 -0.00123 1742 9 -0.00091 0.00063 0.00416 0.00413 0.00054 -0.00308 1743 10 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 1744 11 -0.01887 -0.01934 0.01179 -0.01473 -0.43751 -0.42432 1745 12 -0.00774 -0.00693 0.00068 -0.00068 -0.02438 -0.02407 1746 13 0.00353 0.00332 -0.00013 0.00019 0.00102 0.00115 1747 14 -0.00263 -0.00300 -0.00002 -0.00006 0.00367 0.00385 1748 15 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 1749 16 0.01887 -0.01934 -0.01179 -0.01473 -0.43751 0.42432 1750 17 0.00774 -0.00693 -0.00068 -0.00068 -0.02438 0.02407 1751 18 0.00353 -0.00332 -0.00013 -0.00019 -0.00102 0.00115 1752 19 -0.00263 0.00300 -0.00002 0.00006 -0.00367 0.00385 1753 20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1754 21 0.01918 -0.01952 -0.00968 -0.01107 0.54641 0.55588 1755 22 0.00771 -0.00687 -0.00055 -0.00042 0.02815 0.02865 1756 23 -0.00417 0.00407 0.00013 0.00021 0.00007 -0.00009 1757 24 -0.00132 0.00175 -0.00010 0.00001 0.00323 0.00334 1758 25 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1759 26 -0.01918 -0.01952 0.00968 -0.01107 0.54641 -0.55588 1760 27 -0.00771 -0.00687 0.00055 -0.00042 0.02815 -0.02865 1761 28 -0.00417 -0.00407 0.00013 -0.00021 -0.00007 -0.00009 1762 29 -0.00132 -0.00175 -0.00010 -0.00001 -0.00323 0.00334 1763 30 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 1764 31 0.00034 0.00022 -0.00010 0.00011 0.00405 0.00398 1765 32 -0.00034 0.00022 0.00010 0.00011 0.00405 -0.00398 1766 33 -0.00033 0.00022 -0.00004 -0.00006 -0.00506 -0.00515 1767 34 0.00033 0.00022 0.00004 -0.00006 -0.00506 0.00515 1768 35 0.02696 -0.02733 0.69978 0.69970 -0.00070 0.01381 1769 36 0.00670 -0.00677 0.03078 0.03076 -0.00004 0.00073 1770 37 0.00090 -0.00091 0.00075 0.00075 0.00011 0.00006 1771 38 0.00397 -0.00401 -0.00108 -0.00109 -0.00003 -0.00005 1772 39 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 1773 40 -0.02696 -0.02733 -0.69978 0.69970 -0.00070 -0.01381 1774 41 -0.00670 -0.00677 -0.03078 0.03076 -0.00004 -0.00073 1775 42 0.00090 0.00091 0.00075 -0.00075 -0.00011 0.00006 1776 43 0.00397 0.00401 -0.00108 0.00109 0.00003 -0.00005 1777 44 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 1778 45 -0.00032 0.00033 -0.00642 -0.00642 -0.00001 -0.00018 1779 46 0.00032 0.00033 0.00642 -0.00642 -0.00001 0.00018 1780 47 -0.00018 0.00019 -0.00811 -0.00810 -0.00029 -0.00093 1781 48 -0.00047 0.00047 -0.00762 -0.00762 -0.00005 -0.00028 1782 49 -0.00001 0.00001 0.00305 0.00305 -0.00003 0.00003 1783 50 -0.00028 0.00029 -0.00344 -0.00344 -0.00001 -0.00014 1784 51 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 1785 52 0.00018 0.00019 0.00811 -0.00810 -0.00029 0.00093 1786 53 0.00047 0.00047 0.00762 -0.00762 -0.00005 0.00028 1787 54 -0.00001 -0.00001 0.00305 -0.00305 0.00003 0.00003 1788 55 -0.00028 -0.00029 -0.00344 0.00344 0.00001 -0.00014 1789 56 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1790 57 0.00015 -0.00014 0.00019 0.00019 0.00016 0.00015 1791 58 -0.00015 -0.00014 -0.00019 0.00019 0.00016 -0.00015 1792 59 0.00003 -0.00003 0.00022 0.00022 -0.00000 -0.00001 1793 60 -0.00003 -0.00003 -0.00022 0.00022 -0.00000 0.00001 1794 1795 7 8 9 10 11 12 1796 ----------- ----------- ----------- ----------- ----------- ----------- 1797 1 0.00367 0.02944 -0.00018 0.00018 -0.10786 -0.10355 1798 2 -0.00110 -0.00749 -0.00016 0.00016 0.27470 0.27379 1799 3 -0.00500 -0.00006 0.00002 -0.00002 -0.00550 0.00446 1800 4 0.00128 0.00308 -0.00005 0.00005 -0.04073 0.03298 1801 5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 1802 6 -0.00367 0.02944 0.00018 0.00018 -0.10786 0.10355 1803 7 0.00110 -0.00749 0.00016 0.00016 0.27470 -0.27379 1804 8 -0.00500 0.00006 0.00002 0.00002 0.00550 0.00446 1805 9 0.00128 -0.00308 -0.00005 -0.00005 0.04073 0.03298 1806 10 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 1807 11 0.55685 0.54652 -0.00028 0.00057 -0.09784 -0.03906 1808 12 0.02059 0.01990 0.00000 -0.00006 0.24702 0.10222 1809 13 -0.00024 0.00013 -0.00001 0.00002 -0.05337 -0.02738 1810 14 0.00222 0.00233 0.00008 -0.00003 -0.01450 0.05896 1811 15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1812 16 -0.55685 0.54652 0.00028 0.00057 -0.09784 0.03906 1813 17 -0.02059 0.01990 -0.00000 -0.00006 0.24702 -0.10222 1814 18 -0.00024 -0.00013 -0.00001 -0.00002 0.05337 -0.02738 1815 19 0.00222 -0.00233 0.00008 0.00003 0.01450 0.05896 1816 20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 1817 21 0.42563 0.43775 0.00079 0.00085 -0.09757 0.04279 1818 22 0.01354 0.01412 -0.00002 -0.00004 0.24669 -0.11256 1819 23 -0.00095 -0.00067 0.00001 0.00000 -0.04576 0.04462 1820 24 -0.00301 -0.00302 0.00011 0.00009 0.03144 0.04668 1821 25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1822 26 -0.42563 0.43775 -0.00079 0.00085 -0.09757 -0.04279 1823 27 -0.01354 0.01412 0.00002 -0.00004 0.24669 0.11256 1824 28 -0.00095 0.00067 0.00001 -0.00000 0.04576 0.04462 1825 29 -0.00301 0.00302 0.00011 -0.00009 -0.03144 0.04668 1826 30 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 1827 31 -0.00491 -0.00498 0.00001 -0.00002 0.04495 0.02686 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2631.731379210404 0.000000000000 0.000000000000 2369 0.000000000000 390.819001468288 0.000000000000 2370 0.000000000000 0.000000000000 3022.550380678692 2371 2372 Multipole analysis of the density 2373 --------------------------------- 2374 2375 L x y z total alpha beta nuclear 2376 - - - - ----- ----- ---- ------- 2377 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 2378 2379 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 2380 1 0 1 0 0.000000 0.000000 0.000000 0.000000 2381 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2382 2383 2 2 0 0 -37.347169 -141.071520 -141.071520 244.795872 2384 2 1 1 0 0.066522 2.848775 2.848775 -5.631027 2385 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2386 2 0 2 0 -37.714763 -767.339031 -767.339031 1496.963300 2387 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2388 2 0 0 2 -43.587345 -21.793672 -21.793672 0.000000 2389 2390 2391 Parallel integral file used 8 records with 0 large values 2392 2393 2394 ------------- 2395 Dipole Moment 2396 ------------- 2397 2398 Center of charge (in au) is the expansion point 2399 X = 0.0000000 Y = 0.0000000 Z = 0.0000000 2400 2401 Dipole moment 0.0000000000 A.U. 2402 DMX -0.0000000000 DMXEFC 0.0000000000 2403 DMY 0.0000000000 DMYEFC 0.0000000000 2404 DMZ 0.0000000000 DMZEFC 0.0000000000 2405 -EFC- dipole 0.0000000000 A.U. 2406 Total dipole 0.0000000000 A.U. 2407 2408 Dipole moment 0.0000000000 Debye(s) 2409 DMX -0.0000000000 DMXEFC 0.0000000000 2410 DMY 0.0000000000 DMYEFC 0.0000000000 2411 DMZ 0.0000000000 DMZEFC 0.0000000000 2412 -EFC- dipole 0.0000000000 DEBYE(S) 2413 Total dipole 0.0000000000 DEBYE(S) 2414 2415 1 a.u. = 2.541766 Debyes 2416 2417 ----------------- 2418 Quadrupole Moment 2419 ----------------- 2420 2421 Center of charge (in au) is the expansion point 2422 X = 0.0000000 Y = 0.0000000 Z = 0.0000000 2423 2424 < R**2 > = ********** a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) 2425 ( also called diamagnetic susceptibility ) 2426 2427 Second moments in atomic units 2428 2429 Component Electronic+nuclear Point charges Total 2430 -------------------------------------------------------------------------- 2431 XX -37.3471685133 0.0000000000 -37.3471685133 2432 YY -37.7147628233 0.0000000000 -37.7147628233 2433 ZZ -43.5873445806 0.0000000000 -43.5873445806 2434 XY 0.0665220953 0.0000000000 0.0665220953 2435 XZ -0.0000000000 0.0000000000 -0.0000000000 2436 YZ 0.0000000000 0.0000000000 0.0000000000 2437 2438 Second moments in buckingham(s) 2439 2440 Component Electronic+nuclear Point charges Total 2441 -------------------------------------------------------------------------- 2442 XX -50.2286177524 0.0000000000 -50.2286177524 2443 YY -50.7229993834 0.0000000000 -50.7229993834 2444 ZZ -58.6210991872 0.0000000000 -58.6210991872 2445 XY 0.0894662977 0.0000000000 0.0894662977 2446 XZ -0.0000000000 0.0000000000 -0.0000000000 2447 YZ 0.0000000000 0.0000000000 0.0000000000 2448 2449 Quadrupole moments in atomic units 2450 2451 Component Electronic+nuclear Point charges Total 2452 -------------------------------------------------------------------------- 2453 XX 3.3038851887 0.0000000000 3.3038851887 2454 YY 2.7524937236 0.0000000000 2.7524937236 2455 ZZ -6.0563789123 0.0000000000 -6.0563789123 2456 XY 0.0997831429 0.0000000000 0.0997831429 2457 XZ -0.0000000000 0.0000000000 -0.0000000000 2458 YZ 0.0000000000 0.0000000000 0.0000000000 2459 2460 Quadrupole moments in buckingham(s) 2461 2462 Component Electronic+nuclear Point charges Total 2463 -------------------------------------------------------------------------- 2464 XX 4.4434315330 0.0000000000 4.4434315330 2465 YY 3.7018590864 0.0000000000 3.7018590864 2466 ZZ -8.1452906193 0.0000000000 -8.1452906193 2467 XY 0.1341994465 0.0000000000 0.1341994465 2468 XZ -0.0000000000 0.0000000000 -0.0000000000 2469 YZ 0.0000000000 0.0000000000 0.0000000000 2470 2471 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 2472 2473 --------------- 2474 Octupole Moment 2475 --------------- 2476 2477 Center of charge (in au) is the expansion point 2478 X = 0.0000000 Y = 0.0000000 Z = 0.0000000 2479 2480 Third moments in atomic units 2481 2482 Component Electronic+nuclear Point charges Total 2483 -------------------------------------------------------------------------- 2484 XXX -0.0000000000 0.0000000000 -0.0000000000 2485 YYY -0.0000000000 0.0000000000 -0.0000000000 2486 ZZZ 0.0000000000 0.0000000000 0.0000000000 2487 XXY 0.0000000000 0.0000000000 0.0000000000 2488 XXZ 0.0000000000 0.0000000000 0.0000000000 2489 YYX 0.0000000000 0.0000000000 0.0000000000 2490 YYZ -0.0000000000 0.0000000000 -0.0000000000 2491 ZZX 0.0000000000 0.0000000000 0.0000000000 2492 ZZY 0.0000000000 0.0000000000 0.0000000000 2493 XYZ 0.0000000000 0.0000000000 0.0000000000 2494 2495 Third moments in 10**(-34) esu*cm**3 2496 2497 Component Electronic+nuclear Point charges Total 2498 -------------------------------------------------------------------------- 2499 XXX -0.0000000000 0.0000000000 -0.0000000000 2500 YYY -0.0000000000 0.0000000000 -0.0000000000 2501 ZZZ 0.0000000000 0.0000000000 0.0000000000 2502 XXY 0.0000000000 0.0000000000 0.0000000000 2503 XXZ 0.0000000000 0.0000000000 0.0000000000 2504 YYX 0.0000000000 0.0000000000 0.0000000000 2505 YYZ -0.0000000000 0.0000000000 -0.0000000000 2506 ZZX 0.0000000000 0.0000000000 0.0000000000 2507 ZZY 0.0000000000 0.0000000000 0.0000000000 2508 XYZ 0.0000000000 0.0000000000 0.0000000000 2509 2510 Octupole moments in atomic units 2511 2512 Component Electronic+nuclear Point charges Total 2513 -------------------------------------------------------------------------- 2514 XXX -0.0000000000 0.0000000000 -0.0000000000 2515 YYY -0.0000000000 0.0000000000 -0.0000000000 2516 ZZZ 0.0000000000 0.0000000000 0.0000000000 2517 XXY 0.0000000000 0.0000000000 0.0000000000 2518 XXZ 0.0000000000 0.0000000000 0.0000000000 2519 YYX 0.0000000000 0.0000000000 0.0000000000 2520 YYZ -0.0000000000 0.0000000000 -0.0000000000 2521 ZZX 0.0000000000 0.0000000000 0.0000000000 2522 ZZY 0.0000000000 0.0000000000 0.0000000000 2523 XYZ 0.0000000000 0.0000000000 0.0000000000 2524 2525 Octupole moments in 10**(-34) esu*cm**3 2526 2527 Component Electronic+nuclear Point charges Total 2528 -------------------------------------------------------------------------- 2529 XXX -0.0000000000 0.0000000000 -0.0000000000 2530 YYY -0.0000000000 0.0000000000 -0.0000000000 2531 ZZZ 0.0000000000 0.0000000000 0.0000000000 2532 XXY 0.0000000000 0.0000000000 0.0000000000 2533 XXZ 0.0000000000 0.0000000000 0.0000000000 2534 YYX 0.0000000000 0.0000000000 0.0000000000 2535 YYZ -0.0000000000 0.0000000000 -0.0000000000 2536 ZZX 0.0000000000 0.0000000000 0.0000000000 2537 ZZY 0.0000000000 0.0000000000 0.0000000000 2538 XYZ 0.0000000000 0.0000000000 0.0000000000 2539 2540 1 a.u. = 0.711688 10**(-34) esu*cm**3 2541 2542 2543 ---------------------------- 2544 Mulliken population analysis 2545 ---------------------------- 2546 2547 Total S,P,D,... shell population 2548 -------------------------------- 2549 Atom S P 2550 -------------------------------------------------------------------------------------- 2551 1 C 3.13683 2.86758 2552 2 C 3.13683 2.86758 2553 3 C 3.15099 2.92571 2554 4 C 3.15099 2.92571 2555 5 C 3.14877 2.92836 2556 6 C 3.14877 2.92836 2557 7 H 0.92201 0.00000 2558 8 H 0.92201 0.00000 2559 9 H 0.92068 0.00000 2560 10 H 0.92068 0.00000 2561 11 C 3.15391 2.92242 2562 12 C 3.15391 2.92242 2563 13 H 0.92331 0.00000 2564 14 H 0.92331 0.00000 2565 15 C 3.16903 2.98580 2566 16 C 3.16903 2.98580 2567 17 H 0.92389 0.00000 2568 18 H 0.92389 0.00000 2569 19 H 0.92070 0.00000 2570 20 H 0.92070 0.00000 2571 2572 ----- Total gross population on atoms ---- 2573 2574 1 C 6.0 6.00441 2575 2 C 6.0 6.00441 2576 3 C 6.0 6.07670 2577 4 C 6.0 6.07670 2578 5 C 6.0 6.07713 2579 6 C 6.0 6.07713 2580 7 H 1.0 0.92201 2581 8 H 1.0 0.92201 2582 9 H 1.0 0.92068 2583 10 H 1.0 0.92068 2584 11 C 6.0 6.07633 2585 12 C 6.0 6.07633 2586 13 H 1.0 0.92331 2587 14 H 1.0 0.92331 2588 15 C 6.0 6.15483 2589 16 C 6.0 6.15483 2590 17 H 1.0 0.92389 2591 18 H 1.0 0.92389 2592 19 H 1.0 0.92070 2593 20 H 1.0 0.92070 2594 2595 ----- Bond indices ----- 2596 1- 1 0.00000 1- 2 0.09858 1- 3 1.36307 1- 4 0.00313 1- 5 0.00305 1- 6 1.36519 1- 7 0.00447 1- 8 0.00733 2597 2- 1 0.09858 2- 2 0.00000 2- 3 0.00313 2- 4 1.36307 2- 5 1.36519 2- 6 0.00305 2- 7 0.00733 2- 8 0.00447 2598 3- 1 1.36307 3- 2 0.00313 3- 3 0.00000 3- 4 0.09865 3- 5 1.46517 3- 6 0.00361 3- 7 0.96133 3- 8 0.00021 2599 4- 1 0.00313 4- 2 1.36307 4- 3 0.09865 4- 4 0.00000 4- 5 0.00361 4- 6 1.46517 4- 7 0.00021 4- 8 0.96133 2600 5- 1 0.00305 5- 2 1.36519 5- 3 1.46517 5- 4 0.00361 5- 5 0.00000 5- 6 0.10218 5- 7 0.00381 5- 8 0.00699 2601 6- 1 1.36519 6- 2 0.00305 6- 3 0.00361 6- 4 1.46517 6- 5 0.10218 6- 6 0.00000 6- 7 0.00699 6- 8 0.00381 2602 7- 1 0.00447 7- 2 0.00733 7- 3 0.96133 7- 4 0.00021 7- 5 0.00381 7- 6 0.00699 7- 7 0.00000 7- 8 0.00007 2603 8- 1 0.00733 8- 2 0.00447 8- 3 0.00021 8- 4 0.96133 8- 5 0.00699 8- 6 0.00381 8- 7 0.00007 8- 8 0.00000 2604 9- 1 0.00729 9- 2 0.00424 9- 3 0.00373 9- 4 0.00702 9- 5 0.95945 9- 6 0.00019 9- 7 0.00292 9- 8 0.00118 2605 10- 1 0.00424 10- 2 0.00729 10- 3 0.00702 10- 4 0.00373 10- 5 0.00019 10- 6 0.95945 10- 7 0.00118 10- 8 0.00292 2606 11- 1 0.00023 11- 2 1.06640 11- 3 0.00888 11- 4 0.00560 11- 5 0.00473 11- 6 0.00771 11- 7 0.00097 11- 8 0.00271 2607 12- 1 1.06640 12- 2 0.00023 12- 3 0.00560 12- 4 0.00888 12- 5 0.00771 12- 6 0.00473 12- 7 0.00271 12- 8 0.00097 2608 13- 1 0.00004 13- 2 0.00563 13- 3 0.00073 13- 4 0.00197 13- 5 0.00605 13- 6 0.00007 13- 7 0.00029 13- 8 0.00141 2609 14- 1 0.00563 14- 2 0.00004 14- 3 0.00197 14- 4 0.00073 14- 5 0.00007 14- 6 0.00605 14- 7 0.00141 14- 8 0.00029 2610 15- 1 0.02591 15- 2 0.00353 15- 3 0.00033 15- 4 0.04473 15- 5 0.04010 15- 6 0.00077 15- 7 0.00002 15- 8 0.00009 2611 16- 1 0.00353 16- 2 0.02591 16- 3 0.04473 16- 4 0.00033 16- 5 0.00077 16- 6 0.04010 16- 7 0.00009 16- 8 0.00002 2612 17- 1 0.00001 17- 2 0.00446 17- 3 0.00011 17- 4 0.00015 17- 5 0.00034 17- 6 0.00002 17- 7 0.00002 17- 8 0.00002 2613 18- 1 0.00446 18- 2 0.00001 18- 3 0.00015 18- 4 0.00011 18- 5 0.00002 18- 6 0.00034 18- 7 0.00002 18- 8 0.00002 2614 19- 1 0.00003 19- 2 0.01046 19- 3 0.00000 19- 4 0.00080 19- 5 0.00042 19- 6 0.00023 19- 7 0.00002 19- 8 0.00006 2615 20- 1 0.01046 20- 2 0.00003 20- 3 0.00080 20- 4 0.00000 20- 5 0.00023 20- 6 0.00042 20- 7 0.00006 20- 8 0.00002 2616 1- 9 0.00729 1-10 0.00424 1-11 0.00023 1-12 1.06640 1-13 0.00004 1-14 0.00563 1-15 0.02591 1-16 0.00353 2617 2- 9 0.00424 2-10 0.00729 2-11 1.06640 2-12 0.00023 2-13 0.00563 2-14 0.00004 2-15 0.00353 2-16 0.02591 2618 3- 9 0.00373 3-10 0.00702 3-11 0.00888 3-12 0.00560 3-13 0.00073 3-14 0.00197 3-15 0.00033 3-16 0.04473 2619 4- 9 0.00702 4-10 0.00373 4-11 0.00560 4-12 0.00888 4-13 0.00197 4-14 0.00073 4-15 0.04473 4-16 0.00033 2620 5- 9 0.95945 5-10 0.00019 5-11 0.00473 5-12 0.00771 5-13 0.00605 5-14 0.00007 5-15 0.04010 5-16 0.00077 2621 6- 9 0.00019 6-10 0.95945 6-11 0.00771 6-12 0.00473 6-13 0.00007 6-14 0.00605 6-15 0.00077 6-16 0.04010 2622 7- 9 0.00292 7-10 0.00118 7-11 0.00097 7-12 0.00271 7-13 0.00029 7-14 0.00141 7-15 0.00002 7-16 0.00009 2623 8- 9 0.00118 8-10 0.00292 8-11 0.00271 8-12 0.00097 8-13 0.00141 8-14 0.00029 8-15 0.00009 8-16 0.00002 2624 9- 9 0.00000 9-10 0.00008 9-11 0.00301 9-12 0.00095 9-13 0.00010 9-14 0.00004 9-15 0.00040 9-16 0.00016 2625 10- 9 0.00008 10-10 0.00000 10-11 0.00095 10-12 0.00301 10-13 0.00004 10-14 0.00010 10-15 0.00016 10-16 0.00040 2626 11- 9 0.00301 11-10 0.00095 11-11 0.00000 11-12 0.00044 11-13 0.95915 11-14 0.00000 11-15 1.90133 11-16 0.00003 2627 12- 9 0.00095 12-10 0.00301 12-11 0.00044 12-12 0.00000 12-13 0.00000 12-14 0.95915 12-15 0.00003 12-16 1.90133 2628 13- 9 0.00010 13-10 0.00004 13-11 0.95915 13-12 0.00000 13-13 0.00000 13-14 0.00000 13-15 0.00281 13-16 0.00000 2629 14- 9 0.00004 14-10 0.00010 14-11 0.00000 14-12 0.95915 14-13 0.00000 14-14 0.00000 14-15 0.00000 14-16 0.00281 2630 15- 9 0.00040 15-10 0.00016 15-11 1.90133 15-12 0.00003 15-13 0.00281 15-14 0.00000 15-15 0.00000 15-16 0.00895 2631 16- 9 0.00016 16-10 0.00040 16-11 0.00003 16-12 1.90133 16-13 0.00000 16-14 0.00281 16-15 0.00895 16-16 0.00000 2632 17- 9 0.00273 17-10 0.00002 17-11 0.00313 17-12 0.00000 17-13 0.01161 17-14 0.00000 17-15 0.96639 17-16 0.00000 2633 18- 9 0.00002 18-10 0.00273 18-11 0.00000 18-12 0.00313 18-13 0.00000 18-14 0.01161 18-15 0.00000 18-16 0.96639 2634 19- 9 0.00012 19-10 0.00007 19-11 0.00283 19-12 0.00000 19-13 0.00423 19-14 0.00000 19-15 0.96924 19-16 0.00000 2635 20- 9 0.00007 20-10 0.00012 20-11 0.00000 20-12 0.00283 20-13 0.00000 20-14 0.00423 20-15 0.00000 20-16 0.96924 2636 1-17 0.00001 1-18 0.00446 1-19 0.00003 1-20 0.01046 2637 2-17 0.00446 2-18 0.00001 2-19 0.01046 2-20 0.00003 2638 3-17 0.00011 3-18 0.00015 3-19 0.00000 3-20 0.00080 2639 4-17 0.00015 4-18 0.00011 4-19 0.00080 4-20 0.00000 2640 5-17 0.00034 5-18 0.00002 5-19 0.00042 5-20 0.00023 2641 6-17 0.00002 6-18 0.00034 6-19 0.00023 6-20 0.00042 2642 7-17 0.00002 7-18 0.00002 7-19 0.00002 7-20 0.00006 2643 8-17 0.00002 8-18 0.00002 8-19 0.00006 8-20 0.00002 2644 9-17 0.00273 9-18 0.00002 9-19 0.00012 9-20 0.00007 2645 10-17 0.00002 10-18 0.00273 10-19 0.00007 10-20 0.00012 2646 11-17 0.00313 11-18 0.00000 11-19 0.00283 11-20 0.00000 2647 12-17 0.00000 12-18 0.00313 12-19 0.00000 12-20 0.00283 2648 13-17 0.01161 13-18 0.00000 13-19 0.00423 13-20 0.00000 2649 14-17 0.00000 14-18 0.01161 14-19 0.00000 14-20 0.00423 2650 15-17 0.96639 15-18 0.00000 15-19 0.96924 15-20 0.00000 2651 16-17 0.00000 16-18 0.96639 16-19 0.00000 16-20 0.96924 2652 17-17 0.00000 17-18 0.00000 17-19 0.00520 17-20 0.00000 2653 18-17 0.00000 18-18 0.00000 18-19 0.00000 18-20 0.00520 2654 19-17 0.00520 19-18 0.00000 19-19 0.00000 19-20 0.00000 2655 20-17 0.00000 20-18 0.00520 20-19 0.00000 20-20 0.00000 2656 2657 Large bond indices 2658 ------------------ 2659 1 C - 3 C 1.36307 2660 1 C - 6 C 1.36519 2661 1 C - 12 C 1.06640 2662 2 C - 4 C 1.36307 2663 2 C - 5 C 1.36519 2664 2 C - 11 C 1.06640 2665 3 C - 5 C 1.46517 2666 3 C - 7 H 0.96133 2667 4 C - 6 C 1.46517 2668 4 C - 8 H 0.96133 2669 5 C - 6 C 0.10218 2670 5 C - 9 H 0.95945 2671 6 C - 10 H 0.95945 2672 11 C - 13 H 0.95915 2673 11 C - 15 C 1.90133 2674 12 C - 14 H 0.95915 2675 12 C - 16 C 1.90133 2676 15 C - 17 H 0.96639 2677 15 C - 19 H 0.96924 2678 16 C - 18 H 0.96639 2679 16 C - 20 H 0.96924 2680 2681 Free electrons Valency 2682 Number of Sum of + Bond indices - Bond indices 2683 Valency Free electrons Bond indices =Mulliken charge = Net spin population 2684 1 C 3.97306 2.03135 3.97306 6.00441 0.00000 2685 2 C 3.97306 2.03135 3.97306 6.00441 -0.00000 2686 3 C 3.96923 2.10747 3.96923 6.07670 -0.00000 2687 4 C 3.96923 2.10747 3.96923 6.07670 -0.00000 2688 5 C 3.97007 2.10706 3.97007 6.07713 -0.00000 2689 6 C 3.97007 2.10706 3.97007 6.07713 -0.00000 2690 7 H 0.99392 -0.07191 0.99392 0.92201 -0.00000 2691 8 H 0.99392 -0.07191 0.99392 0.92201 -0.00000 2692 9 H 0.99371 -0.07303 0.99371 0.92068 -0.00000 2693 10 H 0.99371 -0.07303 0.99371 0.92068 -0.00000 2694 11 C 3.96810 2.10823 3.96810 6.07633 0.00000 2695 12 C 3.96810 2.10823 3.96810 6.07633 0.00000 2696 13 H 0.99412 -0.07081 0.99412 0.92331 -0.00000 2697 14 H 0.99412 -0.07081 0.99412 0.92331 0.00000 2698 15 C 3.96478 2.19006 3.96478 6.15483 -0.00000 2699 16 C 3.96478 2.19006 3.96478 6.15483 -0.00000 2700 17 H 0.99421 -0.07032 0.99421 0.92389 -0.00000 2701 18 H 0.99421 -0.07032 0.99421 0.92389 -0.00000 2702 19 H 0.99371 -0.07301 0.99371 0.92070 0.00000 2703 20 H 0.99371 -0.07301 0.99371 0.92070 -0.00000 2704 2705 Task times cpu: 48.0s wall: 48.5s 2706 Summary of allocated global arrays 2707----------------------------------- 2708 No active global arrays 2709 2710 2711 2712 GA Statistics for process 0 2713 ------------------------------ 2714 2715 create destroy get put acc scatter gather read&inc 2716calls: 668 668 2.18e+05 4760 1.54e+05 420 0 8364 2717number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 2718bytes total: 3.08e+07 6.60e+06 1.62e+07 3.09e+04 0.00e+00 6.69e+04 2719bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2720Max memory consumed for GA by this process: 1123200 bytes 2721MA_summarize_allocated_blocks: starting scan ... 2722MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 2723MA usage statistics: 2724 2725 allocation statistics: 2726 heap stack 2727 ---- ----- 2728 current number of blocks 0 0 2729 maximum number of blocks 24 54 2730 current total bytes 0 0 2731 maximum total bytes 61308712 22516376 2732 maximum total K-bytes 61309 22517 2733 maximum total M-bytes 62 23 2734 2735 2736 NWChem Input Module 2737 ------------------- 2738 2739 2740 2741 2742 2743 CITATION 2744 -------- 2745 Please cite the following reference when publishing 2746 results obtained with NWChem: 2747 2748 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 2749 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 2750 E. Apra, T.L. Windus, W.A. de Jong 2751 "NWChem: a comprehensive and scalable open-source 2752 solution for large scale molecular simulations" 2753 Comput. Phys. Commun. 181, 1477 (2010) 2754 doi:10.1016/j.cpc.2010.04.018 2755 2756 AUTHORS 2757 ------- 2758 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 2759 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 2760 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 2761 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 2762 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 2763 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 2764 P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, 2765 D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 2766 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 2767 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 2768 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 2769 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 2770 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 2771 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 2772 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 2773 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 2774 A. T. Wong, Z. Zhang. 2775 2776 Total times cpu: 48.2s wall: 50.5s 2777