1 argument 1 = dft_siosi3.nw 2 3 4 5============================== echo of input deck ============================== 6title siosi3 7 8start siosi3_64 9memory 140 mb 10echo 11 12geometry units au 13O 0.000000 0.000000 0.000000 14Si 3.014576 0.000000 0.000000 15Si -2.508676 -1.669137 0.090355 16O 3.981166 -1.323122 -2.508935 17O 3.870273 2.910825 0.000000 18O 4.041116 -1.465033 2.376888 19O -2.655663 -3.328781 -2.400368 20O -2.480544 -3.435889 2.483573 21O -4.832471 0.280842 0.142363 22Si 5.637169 -3.319181 -4.029830 23Si 5.930953 4.953101 0.791790 24Si 5.468246 -2.250324 4.885188 25Si -7.654391 0.847590 1.014023 26Si -3.158194 -4.857247 5.026302 27Si -2.974151 -5.921535 -3.888964 28H 5.270061 -6.079998 -2.949279 29H 8.494671 -2.562004 -3.822741 30H 4.688562 -3.250915 -6.887353 31H 4.114112 -1.013523 7.254688 32H 5.390639 -5.229699 5.239395 33H 8.311107 -1.375146 4.719652 34H 5.236878 7.507709 -0.616368 35H 5.938739 5.355645 3.732678 36H 8.621652 4.058320 -0.087848 37H -1.107625 -8.007345 -2.844945 38H -5.765149 -6.871347 -3.589463 39H -2.308182 -5.365343 -6.772894 40H -2.645080 -3.056162 7.365261 41H -1.433339 -7.291917 5.351028 42H -6.013502 -5.704069 4.953988 43H -8.533456 3.346292 -0.391100 44H -7.795607 1.205101 3.957357 45H -9.424475 -1.395251 0.207369 46end 47 48dft 49 noio 50 convergence nolevelshifting nodamping 51 print "dft timings" 52 tolerances acccoul 10 53end 54 55basis "ao basis" cartesian print segment 56H library "DZVP2 (DFT Orbital)" 57O library "DZVP (DFT Orbital)" 58Si library "DZVP (DFT Orbital)" 59end 60 61basis "cd basis" cartesian print segment 62H library "DGauss A2 DFT Coulomb Fitting" 63O library "DGauss A1 DFT Coulomb Fitting" 64Si library "DGauss A1 DFT Coulomb Fitting" 65end 66 67task dft 68 69================================================================================ 70 71 72 73 74 75 76 Northwest Computational Chemistry Package (NWChem) 6.0 77 ------------------------------------------------------ 78 79 80 Environmental Molecular Sciences Laboratory 81 Pacific Northwest National Laboratory 82 Richland, WA 99352 83 84 Copyright (c) 1994-2010 85 Pacific Northwest National Laboratory 86 Battelle Memorial Institute 87 88 NWChem is an open-source computational chemistry package 89 distributed under the terms of the 90 Educational Community License (ECL) 2.0 91 A copy of the license is included with this distribution 92 in the LICENSE.TXT file 93 94 ACKNOWLEDGMENT 95 -------------- 96 97 This software and its documentation were developed at the 98 EMSL at Pacific Northwest National Laboratory, a multiprogram 99 national laboratory, operated for the U.S. Department of Energy 100 by Battelle under Contract Number DE-AC05-76RL01830. Support 101 for this work was provided by the Department of Energy Office 102 of Biological and Environmental Research, Office of Basic 103 Energy Sciences, and the Office of Advanced Scientific Computing. 104 105 106 Job information 107 --------------- 108 109 hostname = arcen 110 program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem 111 date = Mon Oct 25 15:29:40 2010 112 113 compiled = Mon_Oct_25_14:31:37_2010 114 source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev 115 nwchem branch = Development 116 input = dft_siosi3.nw 117 prefix = siosi3_64. 118 data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/siosi3_64.db 119 status = startup 120 nproc = 4 121 time left = -1s 122 123 124 125 Memory information 126 ------------------ 127 128 heap = 4587521 doubles = 35.0 Mbytes 129 stack = 4587521 doubles = 35.0 Mbytes 130 global = 9175040 doubles = 70.0 Mbytes (distinct from heap & stack) 131 total = 18350082 doubles = 140.0 Mbytes 132 verify = yes 133 hardfail = no 134 135 136 Directory information 137 --------------------- 138 139 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 140 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 141 142 143 144 145 NWChem Input Module 146 ------------------- 147 148 149 siosi3 150 ------ 151 CS symmetry detected 152 153 ------ 154 auto-z 155 ------ 156 157 158 Geometry "geometry" -> "" 159 ------------------------- 160 161 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 162 163 No. Tag Charge X Y Z 164 ---- ---------------- ---------- -------------- -------------- -------------- 165 1 O 8.0000 -0.58768366 -1.37681278 0.00000000 166 2 Si 14.0000 -0.09040124 -0.65901094 2.88532905 167 3 Si 14.0000 -0.09040124 -0.65901094 -2.88532905 168 4 O 8.0000 2.83339551 -0.96350747 3.46705761 169 5 O 8.0000 -1.66283486 -2.65245282 4.54628505 170 6 O 8.0000 -0.93954127 2.14395728 3.40689390 171 7 O 8.0000 2.83339551 -0.96350747 -3.46705761 172 8 O 8.0000 -0.93954127 2.14395728 -3.40689390 173 9 O 8.0000 -1.66283486 -2.65245282 -4.54628505 174 10 Si 14.0000 5.48519233 0.00797098 4.49852536 175 11 Si 14.0000 -3.15176314 -3.21944682 7.09693912 176 12 Si 14.0000 -2.22675343 4.60953295 4.50642396 177 13 Si 14.0000 -3.15176314 -3.21944682 -7.09693912 178 14 Si 14.0000 -2.22675343 4.60953295 -4.50642396 179 15 Si 14.0000 5.48519233 0.00797098 -4.49852536 180 16 H 1.0000 6.19482498 2.66492089 3.33168241 181 17 H 1.0000 5.34693571 0.24339872 7.44928389 182 18 H 1.0000 7.54980555 -2.01586225 3.65507638 183 19 H 1.0000 -5.05332177 4.80169037 3.53097993 184 20 H 1.0000 -0.76591126 7.05647082 3.56482401 185 21 H 1.0000 -2.14201596 4.52466561 7.48312954 186 22 H 1.0000 -3.65580930 -6.17363924 7.19357761 187 23 H 1.0000 -5.71471166 -1.72405931 7.17477798 188 24 H 1.0000 -1.48506003 -2.44095670 9.42723832 189 25 H 1.0000 6.19482498 2.66492089 -3.33168241 190 26 H 1.0000 5.34693571 0.24339872 -7.44928389 191 27 H 1.0000 7.54980555 -2.01586225 -3.65507638 192 28 H 1.0000 -5.05332177 4.80169037 -3.53097993 193 29 H 1.0000 -0.76591126 7.05647082 -3.56482401 194 30 H 1.0000 -2.14201596 4.52466561 -7.48312954 195 31 H 1.0000 -3.65580930 -6.17363924 -7.19357761 196 32 H 1.0000 -5.71471166 -1.72405931 -7.17477798 197 33 H 1.0000 -1.48506003 -2.44095670 -9.42723832 198 199 Atomic Mass 200 ----------- 201 202 O 15.994910 203 Si 27.976930 204 H 1.007825 205 206 207 Effective nuclear repulsion energy (a.u.) 2313.2423767735 208 209 Nuclear Dipole moment (a.u.) 210 ---------------------------- 211 X Y Z 212 ---------------- ---------------- ---------------- 213 0.0000000000 0.0000000000 0.0000000000 214 215 Symmetry information 216 -------------------- 217 218 Group name Cs 219 Group number 2 220 Group order 2 221 No. of unique centers 17 222 223 Symmetry unique atoms 224 225 1 2 4 5 6 10 11 12 16 17 18 19 20 21 22 226 23 24 227 228 229 230 Z-matrix (autoz) 231 -------- 232 233 Units are Angstrom for bonds and degrees for angles 234 235 Type Name I J K L M Value 236 ----------- -------- ----- ----- ----- ----- ----- ---------- 237 1 Stretch 1 2 1.59524 238 2 Stretch 1 3 1.59524 239 3 Stretch 2 4 1.58574 240 4 Stretch 2 5 1.60552 241 5 Stretch 2 6 1.57422 242 6 Stretch 3 7 1.58574 243 7 Stretch 3 8 1.57422 244 8 Stretch 3 9 1.60552 245 9 Stretch 4 10 1.59103 246 10 Stretch 5 11 1.59143 247 11 Stretch 6 12 1.58267 248 12 Stretch 7 15 1.59103 249 13 Stretch 8 14 1.58267 250 14 Stretch 9 13 1.59143 251 15 Stretch 10 16 1.58086 252 16 Stretch 10 17 1.56814 253 17 Stretch 10 18 1.59369 254 18 Stretch 11 22 1.58671 255 19 Stretch 11 23 1.57077 256 20 Stretch 11 24 1.57106 257 21 Stretch 12 19 1.58558 258 22 Stretch 12 20 1.58825 259 23 Stretch 12 21 1.57648 260 24 Stretch 13 31 1.58671 261 25 Stretch 13 32 1.57077 262 26 Stretch 13 33 1.57106 263 27 Stretch 14 28 1.58558 264 28 Stretch 14 29 1.58825 265 29 Stretch 14 30 1.57648 266 30 Stretch 15 25 1.58086 267 31 Stretch 15 26 1.56814 268 32 Stretch 15 27 1.59369 269 33 Bend 1 2 4 108.81788 270 34 Bend 1 2 5 106.38180 271 35 Bend 1 2 6 110.18641 272 36 Bend 1 3 7 108.81788 273 37 Bend 1 3 8 110.18641 274 38 Bend 1 3 9 106.38180 275 39 Bend 2 1 3 146.32369 276 40 Bend 2 4 10 153.42137 277 41 Bend 2 5 11 147.64823 278 42 Bend 2 6 12 164.59237 279 43 Bend 3 7 15 153.42137 280 44 Bend 3 8 14 164.59237 281 45 Bend 3 9 13 147.64823 282 46 Bend 4 2 5 109.42898 283 47 Bend 4 2 6 109.88971 284 48 Bend 4 10 16 111.27753 285 49 Bend 4 10 17 109.03392 286 50 Bend 4 10 18 106.94351 287 51 Bend 5 2 6 112.03401 288 52 Bend 5 11 22 107.23640 289 53 Bend 5 11 23 110.77757 290 54 Bend 5 11 24 109.77523 291 55 Bend 6 12 19 109.82768 292 56 Bend 6 12 20 110.32117 293 57 Bend 6 12 21 109.36663 294 58 Bend 7 3 8 109.88971 295 59 Bend 7 3 9 109.42898 296 60 Bend 7 15 25 111.27753 297 61 Bend 7 15 26 109.03392 298 62 Bend 7 15 27 106.94351 299 63 Bend 8 3 9 112.03401 300 64 Bend 8 14 28 109.82768 301 65 Bend 8 14 29 110.32117 302 66 Bend 8 14 30 109.36663 303 67 Bend 9 13 31 107.23640 304 68 Bend 9 13 32 110.77757 305 69 Bend 9 13 33 109.77523 306 70 Bend 16 10 17 109.22948 307 71 Bend 16 10 18 108.99209 308 72 Bend 17 10 18 111.36113 309 73 Bend 19 12 20 107.74225 310 74 Bend 19 12 21 110.72870 311 75 Bend 20 12 21 108.83541 312 76 Bend 22 11 23 110.50913 313 77 Bend 22 11 24 109.11234 314 78 Bend 23 11 24 109.39270 315 79 Bend 25 15 26 109.22948 316 80 Bend 25 15 27 108.99209 317 81 Bend 26 15 27 111.36113 318 82 Bend 28 14 29 107.74225 319 83 Bend 28 14 30 110.72870 320 84 Bend 29 14 30 108.83541 321 85 Bend 31 13 32 110.50913 322 86 Bend 31 13 33 109.11234 323 87 Bend 32 13 33 109.39270 324 88 Torsion 1 2 4 10 128.27092 325 89 Torsion 1 2 5 11 -150.52705 326 90 Torsion 1 2 6 12 125.41304 327 91 Torsion 1 3 7 15 -128.27092 328 92 Torsion 1 3 8 14 -125.41304 329 93 Torsion 1 3 9 13 150.52705 330 94 Torsion 2 1 3 7 65.29307 331 95 Torsion 2 1 3 8 -55.25321 332 96 Torsion 2 1 3 9 -176.90150 333 97 Torsion 2 4 10 16 -51.60144 334 98 Torsion 2 4 10 17 68.94508 335 99 Torsion 2 4 10 18 -170.53098 336 100 Torsion 2 5 11 22 -169.05377 337 101 Torsion 2 5 11 23 70.27837 338 102 Torsion 2 5 11 24 -50.63935 339 103 Torsion 2 6 12 19 -77.43248 340 104 Torsion 2 6 12 20 163.94943 341 105 Torsion 2 6 12 21 44.27314 342 106 Torsion 3 1 2 4 -65.29307 343 107 Torsion 3 1 2 5 176.90150 344 108 Torsion 3 1 2 6 55.25321 345 109 Torsion 3 7 15 25 51.60144 346 110 Torsion 3 7 15 26 -68.94508 347 111 Torsion 3 7 15 27 170.53098 348 112 Torsion 3 8 14 28 77.43248 349 113 Torsion 3 8 14 29 -163.94943 350 114 Torsion 3 8 14 30 -44.27314 351 115 Torsion 3 9 13 31 169.05377 352 116 Torsion 3 9 13 32 -70.27837 353 117 Torsion 3 9 13 33 50.63935 354 118 Torsion 4 2 5 11 92.07279 355 119 Torsion 4 2 6 12 -114.68695 356 120 Torsion 5 2 4 10 -115.87025 357 121 Torsion 5 2 6 12 7.18581 358 122 Torsion 6 2 4 10 7.54193 359 123 Torsion 6 2 5 11 -30.06334 360 124 Torsion 7 3 8 14 114.68695 361 125 Torsion 7 3 9 13 -92.07279 362 126 Torsion 8 3 7 15 -7.54193 363 127 Torsion 8 3 9 13 30.06334 364 128 Torsion 9 3 7 15 115.87025 365 129 Torsion 9 3 8 14 -7.18581 366 367 368 XYZ format geometry 369 ------------------- 370 33 371 geometry 372 O -0.31098882 -0.72857800 0.00000000 373 Si -0.04783828 -0.34873360 1.52685049 374 Si -0.04783828 -0.34873360 -1.52685049 375 O 1.49936844 -0.50986623 1.83468801 376 O -0.87993438 -1.40361769 2.40579061 377 O -0.49718386 1.13453342 1.80285074 378 O 1.49936844 -0.50986623 -1.83468801 379 O -0.49718386 1.13453342 -1.80285074 380 O -0.87993438 -1.40361769 -2.40579061 381 Si 2.90263899 0.00421806 2.38051728 382 Si -1.66784135 -1.70365801 3.75553872 383 Si -1.17834725 2.43925997 2.38469704 384 Si -1.66784135 -1.70365801 -3.75553872 385 Si -1.17834725 2.43925997 -2.38469704 386 Si 2.90263899 0.00421806 -2.38051728 387 H 3.27816044 1.41021551 1.76305053 388 H 2.82947673 0.12880106 3.94199156 389 H 3.99518533 -1.06674844 1.93418326 390 H -2.67410291 2.54094530 1.86851424 391 H -0.40530281 3.73412382 1.88642376 392 H -1.13350611 2.39435010 3.95990190 393 H -1.93457111 -3.26694943 3.80667761 394 H -3.02409539 -0.91233296 3.79672927 395 H -0.78585998 -1.29169875 4.98868004 396 H 3.27816044 1.41021551 -1.76305053 397 H 2.82947673 0.12880106 -3.94199156 398 H 3.99518533 -1.06674844 -1.93418326 399 H -2.67410291 2.54094530 -1.86851424 400 H -0.40530281 3.73412382 -1.88642376 401 H -1.13350611 2.39435010 -3.95990190 402 H -1.93457111 -3.26694943 -3.80667761 403 H -3.02409539 -0.91233296 -3.79672927 404 H -0.78585998 -1.29169875 -4.98868004 405 406 ============================================================================== 407 internuclear distances 408 ------------------------------------------------------------------------------ 409 center one | center two | atomic units | a.u. 410 ------------------------------------------------------------------------------ 411 2 Si | 1 O | 3.01457 | 3.01457 412 3 Si | 1 O | 3.01457 | 3.01457 413 4 O | 2 Si | 2.99662 | 2.99662 414 5 O | 2 Si | 3.03400 | 3.03400 415 6 O | 2 Si | 2.97484 | 2.97484 416 7 O | 3 Si | 2.99662 | 2.99662 417 8 O | 3 Si | 2.97484 | 2.97484 418 9 O | 3 Si | 3.03400 | 3.03400 419 10 Si | 4 O | 3.00661 | 3.00661 420 11 Si | 5 O | 3.00736 | 3.00736 421 12 Si | 6 O | 2.99081 | 2.99081 422 13 Si | 9 O | 3.00736 | 3.00736 423 14 Si | 8 O | 2.99081 | 2.99081 424 15 Si | 7 O | 3.00661 | 3.00661 425 ------------------------------------------------------------------------------ 426 number of included internuclear distances: 14 427 ============================================================================== 428 429 430 431 ============================================================================== 432 internuclear angles 433 ------------------------------------------------------------------------------ 434 center 1 | center 2 | center 3 | degrees 435 ------------------------------------------------------------------------------ 436 2 Si | 1 O | 3 Si | 146.32 437 1 O | 2 Si | 4 O | 108.82 438 1 O | 2 Si | 5 O | 106.38 439 1 O | 2 Si | 6 O | 110.19 440 4 O | 2 Si | 5 O | 109.43 441 4 O | 2 Si | 6 O | 109.89 442 5 O | 2 Si | 6 O | 112.03 443 1 O | 3 Si | 7 O | 108.82 444 1 O | 3 Si | 8 O | 110.19 445 1 O | 3 Si | 9 O | 106.38 446 7 O | 3 Si | 8 O | 109.89 447 7 O | 3 Si | 9 O | 109.43 448 8 O | 3 Si | 9 O | 112.03 449 2 Si | 4 O | 10 Si | 153.42 450 2 Si | 5 O | 11 Si | 147.65 451 2 Si | 6 O | 12 Si | 164.59 452 3 Si | 7 O | 15 Si | 153.42 453 3 Si | 8 O | 14 Si | 164.59 454 3 Si | 9 O | 13 Si | 147.65 455 ------------------------------------------------------------------------------ 456 number of included internuclear angles: 19 457 ============================================================================== 458 459 460 461 library name resolved from: .nwchemrc 462 library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/> 463 464 Basis "ao basis" -> "" (cartesian) 465 ----- 466 H (Hydrogen) 467 ------------ 468 Exponent Coefficients 469 -------------- --------------------------------------------------------- 470 1 S 5.09991780E+01 0.009661 471 1 S 7.48321810E+00 0.073729 472 1 S 1.77746760E+00 0.295858 473 1 S 5.19329500E-01 0.715905 474 475 2 S 1.54110000E-01 1.000000 476 477 3 P 7.50000000E-01 1.000000 478 479 O (Oxygen) 480 ---------- 481 Exponent Coefficients 482 -------------- --------------------------------------------------------- 483 1 S 5.22290220E+03 -0.001936 484 1 S 7.82539940E+02 -0.014851 485 1 S 1.77267430E+02 -0.073319 486 1 S 4.95166880E+01 -0.245116 487 1 S 1.56664400E+01 -0.480285 488 1 S 5.17935990E+00 -0.335943 489 490 2 S 1.06014410E+01 0.078806 491 2 S 9.42317000E-01 -0.567695 492 493 3 S 2.77474600E-01 1.000000 494 495 4 P 3.34241260E+01 0.017560 496 4 P 7.62217140E+00 0.107630 497 4 P 2.23820930E+00 0.323526 498 4 P 6.86730000E-01 0.483223 499 500 5 P 1.93813500E-01 1.000000 501 502 6 D 8.00000000E-01 1.000000 503 504 Si (Silicon) 505 ------------ 506 Exponent Coefficients 507 -------------- --------------------------------------------------------- 508 1 S 1.72685770E+04 -0.001797 509 1 S 2.58665090E+03 -0.013797 510 1 S 5.85636410E+02 -0.068781 511 1 S 1.63773640E+02 -0.235251 512 1 S 5.22670280E+01 -0.476619 513 1 S 1.75416810E+01 -0.350773 514 515 2 S 3.51241390E+01 0.090214 516 2 S 3.56542270E+00 -0.572255 517 2 S 1.25914740E+00 -0.504554 518 519 3 S 1.94701440E+00 -0.150835 520 3 S 2.36757300E-01 0.674559 521 522 4 S 8.58966000E-02 1.000000 523 524 5 P 1.59681740E+02 -0.012393 525 5 P 3.72581720E+01 -0.085080 526 5 P 1.14382530E+01 -0.290551 527 5 P 3.82783360E+00 -0.498559 528 5 P 1.26790030E+00 -0.332562 529 530 6 P 5.34409500E-01 -0.226437 531 6 P 1.82903100E-01 -0.555304 532 533 7 P 6.17873000E-02 1.000000 534 535 8 D 4.50000000E-01 1.000000 536 537 538 539 Summary of "ao basis" -> "" (cartesian) 540 ------------------------------------------------------------------------------ 541 Tag Description Shells Functions and Types 542 ---------------- ------------------------------ ------ --------------------- 543 H DZVP2 (DFT Orbital) 3 5 2s1p 544 O DZVP (DFT Orbital) 6 15 3s2p1d 545 Si DZVP (DFT Orbital) 8 19 4s3p1d 546 547 548 library name resolved from: .nwchemrc 549 library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/> 550 551 Basis "cd basis" -> "" (cartesian) 552 ----- 553 H (Hydrogen) 554 ------------ 555 Exponent Coefficients 556 -------------- --------------------------------------------------------- 557 1 S 4.50000000E+01 1.000000 558 559 2 S 7.50000000E+00 1.000000 560 561 3 S 3.00000000E-01 1.000000 562 563 4 S 1.50000000E+00 1.000000 564 565 5 P 1.50000000E+00 1.000000 566 567 6 D 1.50000000E+00 1.000000 568 569 O (Oxygen) 570 ---------- 571 Exponent Coefficients 572 -------------- --------------------------------------------------------- 573 1 S 2.00000000E+03 1.000000 574 575 2 S 4.00000000E+02 1.000000 576 577 3 S 1.00000000E+02 1.000000 578 579 4 S 2.50000000E+01 1.000000 580 581 5 S 7.80000000E+00 1.000000 582 583 6 P 7.80000000E+00 1.000000 584 585 7 S 1.56000000E+00 1.000000 586 587 8 P 1.56000000E+00 1.000000 588 589 9 S 3.90000000E-01 1.000000 590 591 10 P 3.90000000E-01 1.000000 592 593 11 D 7.80000000E+00 1.000000 594 595 12 D 1.56000000E+00 1.000000 596 597 13 D 3.90000000E-01 1.000000 598 599 Si (Silicon) 600 ------------ 601 Exponent Coefficients 602 -------------- --------------------------------------------------------- 603 1 S 9.83000000E+03 1.000000 604 605 2 S 1.96600000E+03 1.000000 606 607 3 S 4.92000000E+02 1.000000 608 609 4 S 1.23000000E+02 1.000000 610 611 5 S 3.07200000E+01 1.000000 612 613 6 S 9.60000000E+00 1.000000 614 615 7 P 9.60000000E+00 1.000000 616 617 8 S 1.92000000E+00 1.000000 618 619 9 P 1.92000000E+00 1.000000 620 621 10 S 4.80000000E-01 1.000000 622 623 11 P 4.80000000E-01 1.000000 624 625 12 S 1.20000000E-01 1.000000 626 627 13 P 1.20000000E-01 1.000000 628 629 14 D 9.60000000E+00 1.000000 630 631 15 D 1.92000000E+00 1.000000 632 633 16 D 4.80000000E-01 1.000000 634 635 17 D 1.20000000E-01 1.000000 636 637 638 639 Summary of "cd basis" -> "" (cartesian) 640 ------------------------------------------------------------------------------ 641 Tag Description Shells Functions and Types 642 ---------------- ------------------------------ ------ --------------------- 643 H DGauss A2 DFT Coulomb Fitting 6 13 4s1p1d 644 O DGauss A1 DFT Coulomb Fitting 13 34 7s3p3d 645 Si DGauss A1 DFT Coulomb Fitting 17 45 9s4p4d 646 647 648 649 NWChem DFT Module 650 ----------------- 651 652 653 siosi3 654 655 656 Caching 1-el integrals 657 658 General Information 659 ------------------- 660 SCF calculation type: DFT 661 Wavefunction type: closed shell. 662 No. of atoms : 33 663 No. of electrons : 186 664 Alpha electrons : 93 665 Beta electrons : 93 666 Charge : 0 667 Spin multiplicity: 1 668 Use of symmetry is: on ; symmetry adaption is: on 669 Maximum number of iterations: 30 670 AO basis - number of functions: 347 671 number of shells: 160 672 A Charge density fitting basis will be used. 673 CD basis - number of functions: 832 674 number of shells: 335 675 Convergence on energy requested: 1.00D-06 676 Convergence on density requested: 1.00D-05 677 Convergence on gradient requested: 5.00D-04 678 679 XC Information 680 -------------- 681 Slater Exchange Functional 1.000 local 682 VWN V Correlation Functional 1.000 local 683 684 Grid Information 685 ---------------- 686 Grid used for XC integration: medium 687 Radial quadrature: Mura-Knowles 688 Angular quadrature: Lebedev. 689 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 690 --- ---------- --------- --------- --------- 691 O 0.60 49 16.0 434 692 Si 1.10 88 19.0 590 693 H 0.35 45 20.0 434 694 Grid pruning is: on 695 Number of quadrature shells: 953 696 Spatial weights used: Erf1 697 698 Convergence Information 699 ----------------------- 700 Convergence aids based upon iterative change in 701 total energy or number of iterations. 702 Levelshifting, if invoked, occurs when the 703 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 704 DIIS, if invoked, will attempt to extrapolate 705 using up to (NFOCK): 10 stored Fock matrices. 706 707 Damping( 0%) Levelshifting(0.0) DIIS 708 --------------- ------------------- --------------- 709 dE on: N/A N/A start 710 dE off: N/A N/A 30 iters 711 712 713 Screening Tolerance Information 714 ------------------------------- 715 Density screening/tol_rho: 1.00D-10 716 AO Gaussian exp screening on grid/accAOfunc: 14 717 CD Gaussian exp screening on grid/accCDfunc: 20 718 XC Gaussian exp screening on grid/accXCfunc: 20 719 Schwarz screening/accCoul: 1.00D-10 720 721 722 723 <<<<<< Before call to DFT_SCF. >>>>>> 724 <<<<<< date: Oct 25 time: 15:29:41 >>>>>> 725 726 727 728 <<<<<< Before 3c-2e initialize. >>>>>> 729 <<<<<< date: Oct 25 time: 15:29:41 >>>>>> 730 731 732 Superposition of Atomic Density Guess 733 ------------------------------------- 734 735 Sum of atomic energies: -2842.55896089 736 737 Non-variational initial energy 738 ------------------------------ 739 740 Total energy = -2848.609786 741 1-e energy = -8548.884472 742 2-e energy = 3387.032309 743 HOMO = -0.373293 744 LUMO = -0.026963 745 746 747 Symmetry analysis of molecular orbitals - initial 748 ------------------------------------------------- 749 750 Numbering of irreducible representations: 751 752 1 a' 2 a" 753 754 Orbital symmetries: 755 756 1 a" 2 a' 3 a" 4 a' 5 a" 757 6 a' 7 a" 8 a' 9 a' 10 a" 758 11 a' 12 a" 13 a' 14 a" 15 a' 759 16 a" 17 a' 18 a" 19 a' 20 a' 760 21 a" 22 a' 23 a" 24 a' 25 a" 761 26 a" 27 a' 28 a' 29 a" 30 a" 762 31 a' 32 a" 33 a' 34 a' 35 a" 763 36 a" 37 a' 38 a" 39 a' 40 a' 764 41 a" 42 a' 43 a" 44 a' 45 a" 765 46 a' 47 a" 48 a' 49 a" 50 a' 766 51 a' 52 a" 53 a" 54 a' 55 a" 767 56 a' 57 a' 58 a" 59 a' 60 a" 768 61 a" 62 a' 63 a" 64 a' 65 a' 769 66 a" 67 a" 68 a' 69 a' 70 a' 770 71 a" 72 a" 73 a' 74 a' 75 a" 771 76 a" 77 a" 78 a' 79 a" 80 a' 772 81 a' 82 a' 83 a' 84 a" 85 a' 773 86 a" 87 a' 88 a" 89 a' 90 a" 774 91 a" 92 a' 93 a" 94 a' 95 a" 775 96 a' 97 a' 98 a" 99 a" 100 a' 776 101 a' 102 a" 103 a' 777 778 Time after variat. SCF: 5.4 779 780 3 Center 2 Electron Integral Information 781 ---------------------------------------- 782 Maximum number of 3-center 2e- integrals is: 100180288. 783 This is reduced with Schwarz screening to: 34775936. 784 Incore requires a per proc buffer size of: 11094240. 785 The minimum integral buffer size is: 599040 786 Minimum dble words available (all nodes) is: 9146860 787 This is reduced (for later use) to: 8422762 788 Suggested buffer size is: 5000000 789 790 Extra Local Memory (stack+heap) needed for incore: 21 Mbytes 791 792 5.000 MW buffer allocated for incore 3-center 793 2e- integral storage on stack. 794 The percent of 3c 2e- integrals held in-core is: 35.97 795 796 Time prior to 1st pass: 6.4 797 798 799 <<<<<< Before SCF iter loop. >>>>>> 800 <<<<<< date: Oct 25 time: 15:29:47 >>>>>> 801 802 803 804 <<<<<< calling 1-e int >>>>>> 805 <<<<<< date: Oct 25 time: 15:29:47 >>>>>> 806 807 Kinetic Matrix Time: 0.0s 808 Potential Matrix Time: 0.0s 809 810 811 <<<<<< Before call to FITCD. >>>>>> 812 <<<<<< date: Oct 25 time: 15:29:47 >>>>>> 813 814 815 816 <<<<<< Before call to GETVCOUL. >>>>>> 817 <<<<<< date: Oct 25 time: 15:29:47 >>>>>> 818 819 820 821 <<<<<< Before call to GETVXC. >>>>>> 822 <<<<<< date: Oct 25 time: 15:29:48 >>>>>> 823 824 Fock_2e Build Time: 0.0s 825 826 Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/siosi3_64.gridpts.0 827 Record size in doubles = 12289 No. of grid_pts per rec = 3070 828 Max. records in memory = 52 Max. recs in file = 111204 829 830 Fock_xc Build Time: 3.7s 831 832 833 <<<<<< End of parallel region. >>>>>> 834 <<<<<< date: Oct 25 time: 15:29:52 >>>>>> 835 836 Total Fock Matrix Build Time: 5.6s 837 838 839 <<<<<< calling diis driver >>>>>> 840 <<<<<< date: Oct 25 time: 15:29:52 >>>>>> 841 842 843 844 <<<<<< called diis driver >>>>>> 845 <<<<<< date: Oct 25 time: 15:29:52 >>>>>> 846 847 848 849 <<<<<< calling diag >>>>>> 850 <<<<<< date: Oct 25 time: 15:29:52 >>>>>> 851 852 853 854 <<<<<< called diag >>>>>> 855 <<<<<< date: Oct 25 time: 15:29:52 >>>>>> 856 857 Diagonalization Time: 0.2s 858 859 860 <<<<<< calling densm >>>>>> 861 <<<<<< date: Oct 25 time: 15:29:53 >>>>>> 862 863 864 865 <<<<<< called densm >>>>>> 866 <<<<<< date: Oct 25 time: 15:29:53 >>>>>> 867 868 869 Memory utilization after 1st SCF pass: 870 Heap Space remaining (MW): 3.92 3922254 871 Stack Space remaining (MW): 0.00 0 872 873 convergence iter energy DeltaE RMS-Dens Diis-err time 874 ---------------- ----- ----------------- --------- --------- --------- ------ 875 d= 0,ls=0.0,diis 1 -2840.3307697689 -5.15D+03 9.83D-03 6.29D+00 12.4 876 877 878 <<<<<< calling scfcvg >>>>>> 879 <<<<<< date: Oct 25 time: 15:29:53 >>>>>> 880 881 882 883 <<<<<< called scfcvg >>>>>> 884 <<<<<< date: Oct 25 time: 15:29:53 >>>>>> 885 886 887 888 <<<<<< calling 1-e int >>>>>> 889 <<<<<< date: Oct 25 time: 15:29:53 >>>>>> 890 891 Kinetic Matrix Time: 0.0s 892 Potential Matrix Time: 0.0s 893 894 895 <<<<<< Before call to FITCD. >>>>>> 896 <<<<<< date: Oct 25 time: 15:29:53 >>>>>> 897 898 899 900 <<<<<< Before call to GETVCOUL. >>>>>> 901 <<<<<< date: Oct 25 time: 15:29:53 >>>>>> 902 903 904 905 <<<<<< Before call to GETVXC. >>>>>> 906 <<<<<< date: Oct 25 time: 15:29:56 >>>>>> 907 908 Fock_2e Build Time: 0.0s 909 Fock_xc Build Time: 2.9s 910 911 912 <<<<<< End of parallel region. >>>>>> 913 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 914 915 Total Fock Matrix Build Time: 5.9s 916 917 918 <<<<<< calling diis driver >>>>>> 919 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 920 921 922 923 <<<<<< called diis driver >>>>>> 924 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 925 926 927 928 <<<<<< calling diag >>>>>> 929 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 930 931 932 933 <<<<<< called diag >>>>>> 934 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 935 936 Diagonalization Time: 0.2s 937 938 939 <<<<<< calling densm >>>>>> 940 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 941 942 943 944 <<<<<< called densm >>>>>> 945 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 946 947 d= 0,ls=0.0,diis 2 -2839.6817955115 6.49D-01 6.68D-03 1.08D+01 18.7 948 949 950 <<<<<< calling scfcvg >>>>>> 951 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 952 953 954 955 <<<<<< called scfcvg >>>>>> 956 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 957 958 959 960 <<<<<< calling 1-e int >>>>>> 961 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 962 963 Kinetic Matrix Time: 0.0s 964 Potential Matrix Time: 0.0s 965 966 967 <<<<<< Before call to FITCD. >>>>>> 968 <<<<<< date: Oct 25 time: 15:29:59 >>>>>> 969 970 971 972 <<<<<< Before call to GETVCOUL. >>>>>> 973 <<<<<< date: Oct 25 time: 15:30:00 >>>>>> 974 975 976 977 <<<<<< Before call to GETVXC. >>>>>> 978 <<<<<< date: Oct 25 time: 15:30:02 >>>>>> 979 980 Fock_2e Build Time: 0.0s 981 Fock_xc Build Time: 2.9s 982 983 984 <<<<<< End of parallel region. >>>>>> 985 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 986 987 Total Fock Matrix Build Time: 5.8s 988 989 990 <<<<<< calling diis driver >>>>>> 991 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 992 993 994 995 <<<<<< called diis driver >>>>>> 996 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 997 998 999 1000 <<<<<< calling diag >>>>>> 1001 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 1002 1003 1004 1005 <<<<<< called diag >>>>>> 1006 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 1007 1008 Diagonalization Time: 0.2s 1009 1010 1011 <<<<<< calling densm >>>>>> 1012 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 1013 1014 1015 1016 <<<<<< called densm >>>>>> 1017 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 1018 1019 d= 0,ls=0.0,diis 3 -2840.6217101245 -9.40D-01 2.05D-03 9.96D-01 24.9 1020 1021 1022 <<<<<< calling scfcvg >>>>>> 1023 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 1024 1025 1026 1027 <<<<<< called scfcvg >>>>>> 1028 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 1029 1030 1031 1032 <<<<<< calling 1-e int >>>>>> 1033 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 1034 1035 Kinetic Matrix Time: 0.0s 1036 Potential Matrix Time: 0.0s 1037 1038 1039 <<<<<< Before call to FITCD. >>>>>> 1040 <<<<<< date: Oct 25 time: 15:30:05 >>>>>> 1041 1042 1043 1044 <<<<<< Before call to GETVCOUL. >>>>>> 1045 <<<<<< date: Oct 25 time: 15:30:06 >>>>>> 1046 1047 1048 1049 <<<<<< Before call to GETVXC. >>>>>> 1050 <<<<<< date: Oct 25 time: 15:30:08 >>>>>> 1051 1052 Fock_2e Build Time: 0.0s 1053 Fock_xc Build Time: 3.0s 1054 1055 1056 <<<<<< End of parallel region. >>>>>> 1057 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1058 1059 Total Fock Matrix Build Time: 5.9s 1060 1061 1062 <<<<<< calling diis driver >>>>>> 1063 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1064 1065 1066 1067 <<<<<< called diis driver >>>>>> 1068 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1069 1070 1071 1072 <<<<<< calling diag >>>>>> 1073 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1074 1075 1076 1077 <<<<<< called diag >>>>>> 1078 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1079 1080 Diagonalization Time: 0.2s 1081 1082 1083 <<<<<< calling densm >>>>>> 1084 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1085 1086 1087 1088 <<<<<< called densm >>>>>> 1089 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1090 1091 d= 0,ls=0.0,diis 4 -2840.7153466613 -9.36D-02 6.66D-04 6.30D-02 31.2 1092 1093 1094 <<<<<< calling scfcvg >>>>>> 1095 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1096 1097 1098 1099 <<<<<< called scfcvg >>>>>> 1100 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1101 1102 1103 1104 <<<<<< calling 1-e int >>>>>> 1105 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1106 1107 Kinetic Matrix Time: 0.0s 1108 Potential Matrix Time: 0.0s 1109 1110 1111 <<<<<< Before call to FITCD. >>>>>> 1112 <<<<<< date: Oct 25 time: 15:30:11 >>>>>> 1113 1114 1115 1116 <<<<<< Before call to GETVCOUL. >>>>>> 1117 <<<<<< date: Oct 25 time: 15:30:12 >>>>>> 1118 1119 1120 1121 <<<<<< Before call to GETVXC. >>>>>> 1122 <<<<<< date: Oct 25 time: 15:30:14 >>>>>> 1123 1124 Fock_2e Build Time: 0.0s 1125 Fock_xc Build Time: 3.0s 1126 1127 1128 <<<<<< End of parallel region. >>>>>> 1129 <<<<<< date: Oct 25 time: 15:30:17 >>>>>> 1130 1131 Total Fock Matrix Build Time: 5.9s 1132 1133 1134 <<<<<< calling diis driver >>>>>> 1135 <<<<<< date: Oct 25 time: 15:30:17 >>>>>> 1136 1137 1138 1139 <<<<<< called diis driver >>>>>> 1140 <<<<<< date: Oct 25 time: 15:30:18 >>>>>> 1141 1142 1143 1144 <<<<<< calling diag >>>>>> 1145 <<<<<< date: Oct 25 time: 15:30:18 >>>>>> 1146 1147 1148 1149 <<<<<< called diag >>>>>> 1150 <<<<<< date: Oct 25 time: 15:30:18 >>>>>> 1151 1152 Diagonalization Time: 0.2s 1153 1154 1155 <<<<<< calling densm >>>>>> 1156 <<<<<< date: Oct 25 time: 15:30:18 >>>>>> 1157 1158 1159 1160 <<<<<< called densm >>>>>> 1161 <<<<<< date: Oct 25 time: 15:30:18 >>>>>> 1162 1163 d= 0,ls=0.0,diis 5 -2840.7228051396 -7.46D-03 2.05D-04 9.83D-03 37.5 1164 1165 1166 <<<<<< calling scfcvg >>>>>> 1167 <<<<<< date: Oct 25 time: 15:30:18 >>>>>> 1168 1169 1170 1171 <<<<<< called scfcvg >>>>>> 1172 <<<<<< date: Oct 25 time: 15:30:18 >>>>>> 1173 1174 1175 1176 <<<<<< calling 1-e int >>>>>> 1177 <<<<<< date: Oct 25 time: 15:30:18 >>>>>> 1178 1179 Kinetic Matrix Time: 0.0s 1180 Potential Matrix Time: 0.0s 1181 1182 1183 <<<<<< Before call to FITCD. >>>>>> 1184 <<<<<< date: Oct 25 time: 15:30:18 >>>>>> 1185 1186 1187 1188 <<<<<< Before call to GETVCOUL. >>>>>> 1189 <<<<<< date: Oct 25 time: 15:30:19 >>>>>> 1190 1191 1192 1193 <<<<<< Before call to GETVXC. >>>>>> 1194 <<<<<< date: Oct 25 time: 15:30:21 >>>>>> 1195 1196 Fock_2e Build Time: 0.0s 1197 Fock_xc Build Time: 3.0s 1198 1199 1200 <<<<<< End of parallel region. >>>>>> 1201 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1202 1203 Total Fock Matrix Build Time: 6.0s 1204 1205 1206 <<<<<< calling diis driver >>>>>> 1207 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1208 1209 1210 1211 <<<<<< called diis driver >>>>>> 1212 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1213 1214 1215 1216 <<<<<< calling diag >>>>>> 1217 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1218 1219 1220 1221 <<<<<< called diag >>>>>> 1222 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1223 1224 Diagonalization Time: 0.2s 1225 1226 1227 <<<<<< calling densm >>>>>> 1228 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1229 1230 1231 1232 <<<<<< called densm >>>>>> 1233 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1234 1235 d= 0,ls=0.0,diis 6 -2840.7236417565 -8.37D-04 7.43D-05 7.84D-04 43.9 1236 1237 1238 <<<<<< calling scfcvg >>>>>> 1239 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1240 1241 1242 1243 <<<<<< called scfcvg >>>>>> 1244 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1245 1246 1247 1248 <<<<<< calling 1-e int >>>>>> 1249 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1250 1251 Kinetic Matrix Time: 0.0s 1252 Potential Matrix Time: 0.0s 1253 1254 1255 <<<<<< Before call to FITCD. >>>>>> 1256 <<<<<< date: Oct 25 time: 15:30:24 >>>>>> 1257 1258 1259 1260 <<<<<< Before call to GETVCOUL. >>>>>> 1261 <<<<<< date: Oct 25 time: 15:30:25 >>>>>> 1262 1263 1264 1265 <<<<<< Before call to GETVXC. >>>>>> 1266 <<<<<< date: Oct 25 time: 15:30:27 >>>>>> 1267 1268 Fock_2e Build Time: 0.0s 1269 Fock_xc Build Time: 3.0s 1270 1271 1272 <<<<<< End of parallel region. >>>>>> 1273 <<<<<< date: Oct 25 time: 15:30:30 >>>>>> 1274 1275 Total Fock Matrix Build Time: 5.8s 1276 1277 1278 <<<<<< calling diis driver >>>>>> 1279 <<<<<< date: Oct 25 time: 15:30:30 >>>>>> 1280 1281 1282 1283 <<<<<< called diis driver >>>>>> 1284 <<<<<< date: Oct 25 time: 15:30:30 >>>>>> 1285 1286 1287 1288 <<<<<< calling diag >>>>>> 1289 <<<<<< date: Oct 25 time: 15:30:30 >>>>>> 1290 1291 1292 1293 <<<<<< called diag >>>>>> 1294 <<<<<< date: Oct 25 time: 15:30:31 >>>>>> 1295 1296 Diagonalization Time: 0.2s 1297 1298 1299 <<<<<< calling densm >>>>>> 1300 <<<<<< date: Oct 25 time: 15:30:31 >>>>>> 1301 1302 1303 1304 <<<<<< called densm >>>>>> 1305 <<<<<< date: Oct 25 time: 15:30:31 >>>>>> 1306 1307 d= 0,ls=0.0,diis 7 -2840.7237417715 -1.00D-04 1.03D-05 1.24D-05 50.1 1308 1309 1310 <<<<<< calling scfcvg >>>>>> 1311 <<<<<< date: Oct 25 time: 15:30:31 >>>>>> 1312 1313 1314 1315 <<<<<< called scfcvg >>>>>> 1316 <<<<<< date: Oct 25 time: 15:30:31 >>>>>> 1317 1318 1319 1320 <<<<<< calling 1-e int >>>>>> 1321 <<<<<< date: Oct 25 time: 15:30:31 >>>>>> 1322 1323 Kinetic Matrix Time: 0.0s 1324 Potential Matrix Time: 0.0s 1325 1326 1327 <<<<<< Before call to FITCD. >>>>>> 1328 <<<<<< date: Oct 25 time: 15:30:31 >>>>>> 1329 1330 1331 1332 <<<<<< Before call to GETVCOUL. >>>>>> 1333 <<<<<< date: Oct 25 time: 15:30:32 >>>>>> 1334 1335 1336 1337 <<<<<< Before call to GETVXC. >>>>>> 1338 <<<<<< date: Oct 25 time: 15:30:34 >>>>>> 1339 1340 Fock_2e Build Time: 0.0s 1341 Fock_xc Build Time: 3.0s 1342 1343 1344 <<<<<< End of parallel region. >>>>>> 1345 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1346 1347 Total Fock Matrix Build Time: 5.9s 1348 1349 1350 <<<<<< calling diis driver >>>>>> 1351 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1352 1353 1354 1355 <<<<<< called diis driver >>>>>> 1356 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1357 1358 1359 1360 <<<<<< calling diag >>>>>> 1361 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1362 1363 1364 1365 <<<<<< called diag >>>>>> 1366 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1367 1368 Diagonalization Time: 0.2s 1369 1370 1371 <<<<<< calling densm >>>>>> 1372 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1373 1374 1375 1376 <<<<<< called densm >>>>>> 1377 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1378 1379 d= 0,ls=0.0,diis 8 -2840.7237428184 -1.05D-06 3.98D-06 5.63D-06 56.4 1380 1381 1382 <<<<<< calling scfcvg >>>>>> 1383 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1384 1385 1386 1387 <<<<<< called scfcvg >>>>>> 1388 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1389 1390 1391 1392 <<<<<< calling 1-e int >>>>>> 1393 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1394 1395 Kinetic Matrix Time: 0.0s 1396 Potential Matrix Time: 0.0s 1397 1398 1399 <<<<<< Before call to FITCD. >>>>>> 1400 <<<<<< date: Oct 25 time: 15:30:37 >>>>>> 1401 1402 1403 1404 <<<<<< Before call to GETVCOUL. >>>>>> 1405 <<<<<< date: Oct 25 time: 15:30:38 >>>>>> 1406 1407 1408 1409 <<<<<< Before call to GETVXC. >>>>>> 1410 <<<<<< date: Oct 25 time: 15:30:40 >>>>>> 1411 1412 Fock_2e Build Time: 0.0s 1413 Fock_xc Build Time: 3.0s 1414 1415 1416 <<<<<< End of parallel region. >>>>>> 1417 <<<<<< date: Oct 25 time: 15:30:43 >>>>>> 1418 1419 Total Fock Matrix Build Time: 5.9s 1420 1421 1422 <<<<<< calling diis driver >>>>>> 1423 <<<<<< date: Oct 25 time: 15:30:43 >>>>>> 1424 1425 1426 1427 <<<<<< called diis driver >>>>>> 1428 <<<<<< date: Oct 25 time: 15:30:43 >>>>>> 1429 1430 1431 1432 <<<<<< calling diag >>>>>> 1433 <<<<<< date: Oct 25 time: 15:30:43 >>>>>> 1434 1435 1436 1437 <<<<<< called diag >>>>>> 1438 <<<<<< date: Oct 25 time: 15:30:43 >>>>>> 1439 1440 Diagonalization Time: 0.2s 1441 1442 1443 <<<<<< calling densm >>>>>> 1444 <<<<<< date: Oct 25 time: 15:30:43 >>>>>> 1445 1446 1447 1448 <<<<<< called densm >>>>>> 1449 <<<<<< date: Oct 25 time: 15:30:43 >>>>>> 1450 1451 d= 0,ls=0.0,diis 9 -2840.7237433456 -5.27D-07 1.26D-06 2.17D-07 62.7 1452 1453 1454 <<<<<< calling scfcvg >>>>>> 1455 <<<<<< date: Oct 25 time: 15:30:43 >>>>>> 1456 1457 1458 1459 <<<<<< called scfcvg >>>>>> 1460 <<<<<< date: Oct 25 time: 15:30:43 >>>>>> 1461 1462 1463 1464 Total DFT energy = -2840.723743345628 1465 One electron energy = -8561.195102534455 1466 Coulomb energy = 3628.155319471504 1467 Exchange-Corr. energy = -220.926337056181 1468 Nuclear repulsion energy = 2313.242376773504 1469 1470 Numeric. integr. density = 186.000130495949 1471 1472 Total iterative time = 56.3s 1473 1474 1475 1476 DFT Final Molecular Orbital Analysis 1477 ------------------------------------ 1478 1479 Vector 47 Occ=2.000000D+00 E=-3.498702D+00 Symmetry=a' 1480 MO Center= -1.7D+00, -1.7D+00, 6.9D-09, r^2= 1.4D+01 1481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1482 ----- ------------ --------------- ----- ------------ --------------- 1483 168 0.652404 11 Si py 206 0.652404 13 Si py 1484 167 -0.263309 11 Si px 205 -0.263309 13 Si px 1485 1486 Vector 48 Occ=2.000000D+00 E=-9.739505D-01 Symmetry=a' 1487 MO Center= -6.9D-02, -1.3D-01, 1.4D-14, r^2= 4.8D+00 1488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1489 ----- ------------ --------------- ----- ------------ --------------- 1490 2 0.234918 1 O s 85 0.192934 6 O s 1491 115 0.192934 8 O s 3 -0.183571 1 O s 1492 37 -0.182487 3 Si s 18 -0.182487 2 Si s 1493 116 -0.157399 8 O s 86 -0.157399 6 O s 1494 100 0.152308 7 O s 55 0.152308 4 O s 1495 1496 Vector 49 Occ=2.000000D+00 E=-9.598120D-01 Symmetry=a" 1497 MO Center= -5.1D-02, 1.4D-01, -1.8D-14, r^2= 6.2D+00 1498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1499 ----- ------------ --------------- ----- ------------ --------------- 1500 115 -0.239791 8 O s 85 0.239791 6 O s 1501 116 0.197938 8 O s 86 -0.197938 6 O s 1502 100 -0.172614 7 O s 55 0.172614 4 O s 1503 130 -0.153207 9 O s 70 0.153207 5 O s 1504 37 0.151881 3 Si s 18 -0.151881 2 Si s 1505 1506 Vector 50 Occ=2.000000D+00 E=-9.282904D-01 Symmetry=a' 1507 MO Center= -5.6D-02, 4.7D-01, 2.6D-13, r^2= 5.7D+00 1508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1509 ----- ------------ --------------- ----- ------------ --------------- 1510 85 -0.287054 6 O s 115 -0.287054 8 O s 1511 86 0.199689 6 O s 116 0.199689 8 O s 1512 55 0.174699 4 O s 100 0.174699 7 O s 1513 1514 Vector 51 Occ=2.000000D+00 E=-9.264356D-01 Symmetry=a" 1515 MO Center= 1.9D-01, 2.1D-01, -2.5D-13, r^2= 6.4D+00 1516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1517 ----- ------------ --------------- ----- ------------ --------------- 1518 115 -0.252548 8 O s 85 0.252548 6 O s 1519 100 0.217759 7 O s 55 -0.217759 4 O s 1520 116 0.180707 8 O s 86 -0.180707 6 O s 1521 101 -0.164220 7 O s 56 0.164220 4 O s 1522 1523 Vector 52 Occ=2.000000D+00 E=-9.205023D-01 Symmetry=a' 1524 MO Center= 1.6D-01, -9.1D-01, 2.7D-12, r^2= 7.1D+00 1525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1526 ----- ------------ --------------- ----- ------------ --------------- 1527 70 -0.262279 5 O s 130 -0.262279 9 O s 1528 55 0.237153 4 O s 100 0.237153 7 O s 1529 71 0.185028 5 O s 131 0.185028 9 O s 1530 56 -0.161654 4 O s 101 -0.161654 7 O s 1531 1532 Vector 53 Occ=2.000000D+00 E=-9.199149D-01 Symmetry=a" 1533 MO Center= -5.2D-02, -1.0D+00, -2.7D-12, r^2= 7.3D+00 1534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1535 ----- ------------ --------------- ----- ------------ --------------- 1536 130 -0.286694 9 O s 70 0.286694 5 O s 1537 100 0.211799 7 O s 55 -0.211799 4 O s 1538 131 0.203142 9 O s 71 -0.203142 5 O s 1539 101 -0.152312 7 O s 56 0.152312 4 O s 1540 1541 Vector 54 Occ=2.000000D+00 E=-9.117166D-01 Symmetry=a' 1542 MO Center= -2.1D-01, -7.4D-01, -4.1D-15, r^2= 3.0D+00 1543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1544 ----- ------------ --------------- ----- ------------ --------------- 1545 2 0.420854 1 O s 3 -0.278604 1 O s 1546 1 -0.191941 1 O s 130 -0.165113 9 O s 1547 70 -0.165113 5 O s 1548 1549 Vector 55 Occ=2.000000D+00 E=-6.103177D-01 Symmetry=a" 1550 MO Center= -6.3D-02, -1.8D-01, 7.2D-16, r^2= 6.6D+00 1551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1552 ----- ------------ --------------- ----- ------------ --------------- 1553 37 -0.328809 3 Si s 18 0.328809 2 Si s 1554 6 0.249223 1 O pz 118 0.183323 8 O py 1555 88 -0.183323 6 O py 102 0.169660 7 O px 1556 57 -0.169660 4 O px 36 -0.153923 3 Si s 1557 17 0.153923 2 Si s 1558 1559 Vector 56 Occ=2.000000D+00 E=-5.832331D-01 Symmetry=a' 1560 MO Center= 1.5D-02, 2.7D-01, 3.7D-15, r^2= 7.9D+00 1561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1562 ----- ------------ --------------- ----- ------------ --------------- 1563 18 -0.258557 2 Si s 37 -0.258557 3 Si s 1564 118 0.239251 8 O py 88 0.239251 6 O py 1565 57 0.196904 4 O px 102 0.196904 7 O px 1566 222 0.190018 14 Si s 184 0.190018 12 Si s 1567 1568 Vector 57 Occ=2.000000D+00 E=-5.434831D-01 Symmetry=a' 1569 MO Center= 6.9D-02, 2.7D-01, 1.1D-16, r^2= 8.9D+00 1570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1571 ----- ------------ --------------- ----- ------------ --------------- 1572 24 0.237503 2 Si py 43 0.237503 3 Si py 1573 118 0.226883 8 O py 88 0.226883 6 O py 1574 222 0.213252 14 Si s 184 0.213252 12 Si s 1575 57 -0.196140 4 O px 102 -0.196140 7 O px 1576 241 -0.171689 15 Si s 146 -0.171689 10 Si s 1577 1578 Vector 58 Occ=2.000000D+00 E=-5.416090D-01 Symmetry=a" 1579 MO Center= -3.9D-01, 6.3D-01, -1.7D-15, r^2= 8.2D+00 1580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1581 ----- ------------ --------------- ----- ------------ --------------- 1582 88 -0.272667 6 O py 118 0.272667 8 O py 1583 24 -0.264360 2 Si py 43 0.264360 3 Si py 1584 222 0.256403 14 Si s 184 -0.256403 12 Si s 1585 1586 Vector 59 Occ=2.000000D+00 E=-5.284201D-01 Symmetry=a' 1587 MO Center= 7.1D-03, -1.0D+00, 4.7D-15, r^2= 1.0D+01 1588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1589 ----- ------------ --------------- ----- ------------ --------------- 1590 165 0.240070 11 Si s 203 0.240070 13 Si s 1591 74 0.218314 5 O pz 134 -0.218314 9 O pz 1592 42 -0.209464 3 Si px 23 -0.209464 2 Si px 1593 102 -0.203201 7 O px 57 -0.203201 4 O px 1594 241 -0.186655 15 Si s 146 -0.186655 10 Si s 1595 1596 Vector 60 Occ=2.000000D+00 E=-5.266269D-01 Symmetry=a" 1597 MO Center= 7.1D-01, -7.5D-01, -4.5D-15, r^2= 9.6D+00 1598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1599 ----- ------------ --------------- ----- ------------ --------------- 1600 102 -0.269511 7 O px 57 0.269511 4 O px 1601 241 -0.242827 15 Si s 146 0.242827 10 Si s 1602 42 -0.230388 3 Si px 23 0.230388 2 Si px 1603 165 -0.188462 11 Si s 203 0.188462 13 Si s 1604 74 -0.178523 5 O pz 134 -0.178523 9 O pz 1605 1606 Vector 61 Occ=2.000000D+00 E=-4.883136D-01 Symmetry=a" 1607 MO Center= -4.5D-01, -7.6D-01, -4.3D-15, r^2= 5.7D+00 1608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1609 ----- ------------ --------------- ----- ------------ --------------- 1610 6 0.497356 1 O pz 44 0.322437 3 Si pz 1611 25 0.322437 2 Si pz 165 0.175809 11 Si s 1612 203 -0.175809 13 Si s 1613 1614 Vector 62 Occ=2.000000D+00 E=-4.286552D-01 Symmetry=a' 1615 MO Center= -6.2D-01, 8.2D-01, 7.6D-14, r^2= 1.6D+01 1616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1617 ----- ------------ --------------- ----- ------------ --------------- 1618 184 0.170992 12 Si s 222 0.170992 14 Si s 1619 1620 Vector 63 Occ=2.000000D+00 E=-4.267919D-01 Symmetry=a" 1621 MO Center= -4.5D-01, 7.2D-01, -8.1D-14, r^2= 1.5D+01 1622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1623 ----- ------------ --------------- ----- ------------ --------------- 1624 222 -0.157396 14 Si s 184 0.157396 12 Si s 1625 1626 Vector 64 Occ=2.000000D+00 E=-4.203815D-01 Symmetry=a' 1627 MO Center= 8.0D-01, -9.0D-02, -5.4D-15, r^2= 1.3D+01 1628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1629 ----- ------------ --------------- ----- ------------ --------------- 1630 23 0.160578 2 Si px 42 0.160578 3 Si px 1631 4 -0.154130 1 O px 1632 1633 Vector 65 Occ=2.000000D+00 E=-4.166935D-01 Symmetry=a' 1634 MO Center= -2.1D-01, 7.2D-01, 8.7D-15, r^2= 1.5D+01 1635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1636 ----- ------------ --------------- ----- ------------ --------------- 1637 5 0.160168 1 O py 1638 1639 Vector 66 Occ=2.000000D+00 E=-4.135914D-01 Symmetry=a" 1640 MO Center= 1.1D+00, 1.2D-03, -7.4D-15, r^2= 1.3D+01 1641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1642 ----- ------------ --------------- ----- ------------ --------------- 1643 57 0.177054 4 O px 102 -0.177054 7 O px 1644 23 0.173599 2 Si px 42 -0.173599 3 Si px 1645 241 0.150370 15 Si s 146 -0.150370 10 Si s 1646 1647 Vector 67 Occ=2.000000D+00 E=-4.105324D-01 Symmetry=a" 1648 MO Center= -7.4D-01, 5.7D-01, 3.7D-15, r^2= 1.7D+01 1649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1650 ----- ------------ --------------- ----- ------------ --------------- 1651 43 -0.164991 3 Si py 24 0.164991 2 Si py 1652 190 0.152807 12 Si py 228 -0.152807 14 Si py 1653 1654 Vector 68 Occ=2.000000D+00 E=-3.952067D-01 Symmetry=a' 1655 MO Center= -1.2D-01, 2.3D-01, -4.3D-15, r^2= 9.9D+00 1656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1657 ----- ------------ --------------- ----- ------------ --------------- 1658 89 0.264972 6 O pz 119 -0.264972 8 O pz 1659 3 0.154548 1 O s 59 0.153240 4 O pz 1660 104 -0.153240 7 O pz 1661 1662 Vector 69 Occ=2.000000D+00 E=-3.842067D-01 Symmetry=a' 1663 MO Center= -1.4D-02, 9.6D-02, 2.0D-14, r^2= 9.8D+00 1664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1665 ----- ------------ --------------- ----- ------------ --------------- 1666 117 -0.202416 8 O px 87 -0.202416 6 O px 1667 59 -0.187053 4 O pz 104 0.187053 7 O pz 1668 89 0.157656 6 O pz 119 -0.157656 8 O pz 1669 1670 Vector 70 Occ=2.000000D+00 E=-3.808872D-01 Symmetry=a" 1671 MO Center= 2.0D-01, 2.4D-01, -1.2D-14, r^2= 1.1D+01 1672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1673 ----- ------------ --------------- ----- ------------ --------------- 1674 117 -0.279260 8 O px 87 0.279260 6 O px 1675 103 -0.169594 7 O py 58 0.169594 4 O py 1676 1677 Vector 71 Occ=2.000000D+00 E=-3.803857D-01 Symmetry=a' 1678 MO Center= 4.0D-01, -3.9D-01, 2.1D-15, r^2= 9.9D+00 1679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1680 ----- ------------ --------------- ----- ------------ --------------- 1681 104 -0.215911 7 O pz 59 0.215911 4 O pz 1682 74 0.189427 5 O pz 134 -0.189427 9 O pz 1683 117 -0.152345 8 O px 87 -0.152345 6 O px 1684 103 -0.151521 7 O py 58 -0.151521 4 O py 1685 1686 Vector 72 Occ=2.000000D+00 E=-3.764979D-01 Symmetry=a" 1687 MO Center= -3.4D-01, 1.4D-01, -9.1D-15, r^2= 1.0D+01 1688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1689 ----- ------------ --------------- ----- ------------ --------------- 1690 89 -0.280123 6 O pz 119 -0.280123 8 O pz 1691 58 -0.181673 4 O py 103 0.181673 7 O py 1692 132 -0.180698 9 O px 72 0.180698 5 O px 1693 1694 Vector 73 Occ=2.000000D+00 E=-3.709185D-01 Symmetry=a' 1695 MO Center= 2.8D-01, -3.5D-01, 2.0D-14, r^2= 9.2D+00 1696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1697 ----- ------------ --------------- ----- ------------ --------------- 1698 58 -0.230460 4 O py 103 -0.230460 7 O py 1699 4 0.174014 1 O px 72 0.162506 5 O px 1700 132 0.162506 9 O px 73 -0.150012 5 O py 1701 133 -0.150012 9 O py 1702 1703 Vector 74 Occ=2.000000D+00 E=-3.692353D-01 Symmetry=a" 1704 MO Center= 8.7D-02, -3.9D-01, -2.6D-14, r^2= 1.0D+01 1705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1706 ----- ------------ --------------- ----- ------------ --------------- 1707 104 0.236804 7 O pz 59 0.236804 4 O pz 1708 6 0.211292 1 O pz 74 0.204055 5 O pz 1709 134 0.204055 9 O pz 119 0.165700 8 O pz 1710 89 0.165700 6 O pz 1711 1712 Vector 75 Occ=2.000000D+00 E=-3.680296D-01 Symmetry=a' 1713 MO Center= -5.5D-01, -1.0D+00, -4.4D-15, r^2= 8.7D+00 1714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1715 ----- ------------ --------------- ----- ------------ --------------- 1716 5 -0.230097 1 O py 133 -0.222248 9 O py 1717 73 -0.222248 5 O py 4 -0.198200 1 O px 1718 72 -0.183160 5 O px 132 -0.183160 9 O px 1719 74 -0.162744 5 O pz 134 0.162744 9 O pz 1720 1721 Vector 76 Occ=2.000000D+00 E=-3.559614D-01 Symmetry=a" 1722 MO Center= 5.8D-01, 8.6D-02, 2.1D-14, r^2= 1.0D+01 1723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1724 ----- ------------ --------------- ----- ------------ --------------- 1725 59 -0.213999 4 O pz 104 -0.213999 7 O pz 1726 119 0.202537 8 O pz 89 0.202537 6 O pz 1727 103 0.178681 7 O py 58 -0.178681 4 O py 1728 1729 Vector 77 Occ=2.000000D+00 E=-3.524741D-01 Symmetry=a" 1730 MO Center= -2.5D-01, -9.9D-01, -4.6D-15, r^2= 1.2D+01 1731 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1732 ----- ------------ --------------- ----- ------------ --------------- 1733 134 -0.219944 9 O pz 74 -0.219944 5 O pz 1734 73 -0.191177 5 O py 133 0.191177 9 O py 1735 104 0.189023 7 O pz 59 0.189023 4 O pz 1736 1737 Vector 78 Occ=2.000000D+00 E=-3.448026D-01 Symmetry=a' 1738 MO Center= -2.8D-02, -2.5D-01, -2.8D-16, r^2= 1.2D+01 1739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1740 ----- ------------ --------------- ----- ------------ --------------- 1741 58 0.218069 4 O py 103 0.218069 7 O py 1742 72 0.187378 5 O px 132 0.187378 9 O px 1743 117 -0.180386 8 O px 87 -0.180386 6 O px 1744 133 -0.165270 9 O py 73 -0.165270 5 O py 1745 1746 Vector 79 Occ=2.000000D+00 E=-3.434309D-01 Symmetry=a" 1747 MO Center= 1.6D-02, -2.4D-01, -2.2D-15, r^2= 1.2D+01 1748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1749 ----- ------------ --------------- ----- ------------ --------------- 1750 58 0.218877 4 O py 103 -0.218877 7 O py 1751 132 -0.190928 9 O px 72 0.190928 5 O px 1752 87 -0.176818 6 O px 117 0.176818 8 O px 1753 133 0.152712 9 O py 73 -0.152712 5 O py 1754 1755 Vector 80 Occ=2.000000D+00 E=-3.267487D-01 Symmetry=a' 1756 MO Center= -4.4D-01, -2.2D-01, 3.8D-15, r^2= 8.3D+00 1757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1758 ----- ------------ --------------- ----- ------------ --------------- 1759 5 0.486360 1 O py 8 0.251506 1 O py 1760 4 0.172676 1 O px 1761 1762 Vector 81 Occ=2.000000D+00 E=-3.235781D-01 Symmetry=a' 1763 MO Center= 2.7D-01, -2.3D-01, 9.4D-16, r^2= 8.0D+00 1764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1765 ----- ------------ --------------- ----- ------------ --------------- 1766 4 0.496413 1 O px 7 0.265745 1 O px 1767 5 -0.198576 1 O py 1768 1769 Vector 82 Occ=2.000000D+00 E=-2.903017D-01 Symmetry=a' 1770 MO Center= -5.6D-01, 4.4D-01, 3.3D-16, r^2= 1.9D+01 1771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1772 ----- ------------ --------------- ----- ------------ --------------- 1773 191 -0.176020 12 Si pz 229 0.176020 14 Si pz 1774 89 -0.169284 6 O pz 119 0.169284 8 O pz 1775 284 0.150325 21 H s 329 0.150325 30 H s 1776 1777 Vector 83 Occ=2.000000D+00 E=-2.882352D-01 Symmetry=a' 1778 MO Center= -2.2D-01, 1.2D+00, 2.9D-13, r^2= 1.6D+01 1779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1780 ----- ------------ --------------- ----- ------------ --------------- 1781 189 -0.176221 12 Si px 227 -0.176221 14 Si px 1782 1783 Vector 84 Occ=2.000000D+00 E=-2.881683D-01 Symmetry=a" 1784 MO Center= -9.2D-01, 7.5D-01, -3.0D-13, r^2= 1.8D+01 1785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1786 ----- ------------ --------------- ----- ------------ --------------- 1787 191 0.174843 12 Si pz 229 0.174843 14 Si pz 1788 119 0.159071 8 O pz 89 0.159071 6 O pz 1789 209 -0.154673 13 Si py 171 0.154673 11 Si py 1790 284 -0.151907 21 H s 329 0.151907 30 H s 1791 1792 Vector 85 Occ=2.000000D+00 E=-2.856848D-01 Symmetry=a" 1793 MO Center= -4.1D-01, 1.2D+00, 2.4D-14, r^2= 1.6D+01 1794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1795 ----- ------------ --------------- ----- ------------ --------------- 1796 227 -0.185166 14 Si px 189 0.185166 12 Si px 1797 319 -0.162184 28 H s 274 0.162184 19 H s 1798 1799 Vector 86 Occ=2.000000D+00 E=-2.847635D-01 Symmetry=a' 1800 MO Center= 1.0D+00, -1.6D-01, 1.7D-14, r^2= 1.7D+01 1801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1802 ----- ------------ --------------- ----- ------------ --------------- 1803 259 -0.168078 16 H s 304 -0.168078 25 H s 1804 152 0.155535 10 Si py 247 0.155535 15 Si py 1805 1806 Vector 87 Occ=2.000000D+00 E=-2.819400D-01 Symmetry=a" 1807 MO Center= 9.2D-01, -1.8D-01, -2.9D-14, r^2= 1.8D+01 1808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1809 ----- ------------ --------------- ----- ------------ --------------- 1810 304 -0.156699 25 H s 259 0.156699 16 H s 1811 247 0.152288 15 Si py 152 -0.152288 10 Si py 1812 1813 Vector 88 Occ=2.000000D+00 E=-2.760388D-01 Symmetry=a" 1814 MO Center= 5.3D-01, 2.8D-01, 5.5D-14, r^2= 1.7D+01 1815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1816 ----- ------------ --------------- ----- ------------ --------------- 1817 89 -0.169158 6 O pz 119 -0.169158 8 O pz 1818 1819 Vector 89 Occ=2.000000D+00 E=-2.725421D-01 Symmetry=a" 1820 MO Center= 1.4D-01, -9.5D-01, 3.3D-14, r^2= 1.9D+01 1821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1822 ----- ------------ --------------- ----- ------------ --------------- 1823 104 -0.167892 7 O pz 59 -0.167892 4 O pz 1824 299 -0.153492 24 H s 344 0.153492 33 H s 1825 1826 Vector 90 Occ=2.000000D+00 E=-2.720805D-01 Symmetry=a' 1827 MO Center= 2.4D-01, 3.9D-01, -7.1D-14, r^2= 1.4D+01 1828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1829 ----- ------------ --------------- ----- ------------ --------------- 1830 5 -0.207741 1 O py 119 0.193359 8 O pz 1831 89 -0.193359 6 O pz 103 0.168166 7 O py 1832 58 0.168166 4 O py 1833 1834 Vector 91 Occ=2.000000D+00 E=-2.705994D-01 Symmetry=a' 1835 MO Center= -7.2D-01, -3.0D-01, -5.3D-14, r^2= 1.7D+01 1836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1837 ----- ------------ --------------- ----- ------------ --------------- 1838 133 0.217047 9 O py 73 0.217047 5 O py 1839 1840 Vector 92 Occ=2.000000D+00 E=-2.684070D-01 Symmetry=a" 1841 MO Center= -1.0D-01, 2.3D-01, 6.0D-14, r^2= 1.6D+01 1842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1843 ----- ------------ --------------- ----- ------------ --------------- 1844 58 -0.184173 4 O py 103 0.184173 7 O py 1845 87 0.161715 6 O px 117 -0.161715 8 O px 1846 72 -0.155471 5 O px 132 0.155471 9 O px 1847 1848 Vector 93 Occ=2.000000D+00 E=-2.674623D-01 Symmetry=a' 1849 MO Center= 2.2D-01, -7.1D-01, -2.5D-14, r^2= 1.6D+01 1850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1851 ----- ------------ --------------- ----- ------------ --------------- 1852 104 0.213545 7 O pz 59 -0.213545 4 O pz 1853 132 0.213317 9 O px 72 0.213317 5 O px 1854 4 -0.209200 1 O px 1855 1856 Vector 94 Occ=0.000000D+00 E=-5.203981D-02 Symmetry=a' 1857 MO Center= 3.4D-03, 6.5D-01, -4.4D-16, r^2= 1.7D+01 1858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1859 ----- ------------ --------------- ----- ------------ --------------- 1860 86 0.322511 6 O s 116 0.322511 8 O s 1861 193 0.311646 12 Si py 231 0.311646 14 Si py 1862 154 0.300823 10 Si px 249 0.300823 15 Si px 1863 101 0.253947 7 O s 56 0.253947 4 O s 1864 131 0.225347 9 O s 71 0.225347 5 O s 1865 1866 Vector 95 Occ=0.000000D+00 E=-3.553315D-02 Symmetry=a" 1867 MO Center= -3.8D-01, 3.5D-01, -1.8D-14, r^2= 2.0D+01 1868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1869 ----- ------------ --------------- ----- ------------ --------------- 1870 19 0.430876 2 Si s 38 -0.430876 3 Si s 1871 231 -0.386435 14 Si py 193 0.386435 12 Si py 1872 249 -0.318305 15 Si px 154 0.318305 10 Si px 1873 175 0.299332 11 Si pz 213 0.299332 13 Si pz 1874 86 0.257150 6 O s 116 -0.257150 8 O s 1875 1876 Vector 96 Occ=0.000000D+00 E=-1.833511D-02 Symmetry=a' 1877 MO Center= 1.3D+00, 1.1D+00, -2.1D-15, r^2= 1.7D+01 1878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1879 ----- ------------ --------------- ----- ------------ --------------- 1880 154 0.441441 10 Si px 249 0.441441 15 Si px 1881 231 -0.365339 14 Si py 193 -0.365339 12 Si py 1882 56 0.338376 4 O s 101 0.338376 7 O s 1883 156 0.301229 10 Si pz 251 -0.301229 15 Si pz 1884 232 0.282388 14 Si pz 194 -0.282388 12 Si pz 1885 1886 Vector 97 Occ=0.000000D+00 E=-1.213617D-02 Symmetry=a' 1887 MO Center= -1.2D+00, -7.5D-01, -2.2D-16, r^2= 2.3D+01 1888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1889 ----- ------------ --------------- ----- ------------ --------------- 1890 175 0.560390 11 Si pz 213 -0.560390 13 Si pz 1891 71 0.364239 5 O s 131 0.364239 9 O s 1892 173 -0.313007 11 Si px 211 -0.313007 13 Si px 1893 194 -0.243135 12 Si pz 232 0.243135 14 Si pz 1894 230 0.228522 14 Si px 192 0.228522 12 Si px 1895 1896 Vector 98 Occ=0.000000D+00 E=-8.120727D-03 Symmetry=a" 1897 MO Center= 2.1D-01, -5.5D-01, -7.5D-15, r^2= 2.5D+01 1898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1899 ----- ------------ --------------- ----- ------------ --------------- 1900 249 0.535947 15 Si px 154 -0.535947 10 Si px 1901 213 0.501012 13 Si pz 175 0.501012 11 Si pz 1902 71 0.308117 5 O s 131 -0.308117 9 O s 1903 173 -0.302594 11 Si px 211 0.302594 13 Si px 1904 230 -0.292246 14 Si px 192 0.292246 12 Si px 1905 1906 Vector 99 Occ=0.000000D+00 E=-6.342470D-03 Symmetry=a" 1907 MO Center= 2.4D-01, 1.3D+00, -1.1D-15, r^2= 2.1D+01 1908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1909 ----- ------------ --------------- ----- ------------ --------------- 1910 231 -0.554937 14 Si py 193 0.554937 12 Si py 1911 249 0.428461 15 Si px 154 -0.428461 10 Si px 1912 116 -0.330750 8 O s 86 0.330750 6 O s 1913 101 0.306848 7 O s 56 -0.306848 4 O s 1914 230 0.252098 14 Si px 192 -0.252098 12 Si px 1915 1916 Vector 100 Occ=0.000000D+00 E= 1.595705D-02 Symmetry=a' 1917 MO Center= -6.8D-01, 2.1D+00, 8.0D-14, r^2= 1.4D+01 1918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1919 ----- ------------ --------------- ----- ------------ --------------- 1920 284 0.684244 21 H s 329 0.684244 30 H s 1921 232 0.489617 14 Si pz 194 -0.489617 12 Si pz 1922 185 -0.429931 12 Si s 223 -0.429931 14 Si s 1923 193 0.403855 12 Si py 231 0.403855 14 Si py 1924 174 0.308128 11 Si py 212 0.308128 13 Si py 1925 1926 Vector 101 Occ=0.000000D+00 E= 1.906058D-02 Symmetry=a' 1927 MO Center= 6.4D-01, 3.3D-01, -1.3D-13, r^2= 1.9D+01 1928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1929 ----- ------------ --------------- ----- ------------ --------------- 1930 309 0.555637 26 H s 264 0.555637 17 H s 1931 156 -0.405143 10 Si pz 251 0.405143 15 Si pz 1932 242 -0.362616 15 Si s 147 -0.362616 10 Si s 1933 154 0.338727 10 Si px 249 0.338727 15 Si px 1934 193 -0.337868 12 Si py 231 -0.337868 14 Si py 1935 1936 Vector 102 Occ=0.000000D+00 E= 2.063656D-02 Symmetry=a" 1937 MO Center= 2.3D-02, 1.0D+00, -6.1D-14, r^2= 2.0D+01 1938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1939 ----- ------------ --------------- ----- ------------ --------------- 1940 319 0.511532 28 H s 274 -0.511532 19 H s 1941 192 -0.508000 12 Si px 230 0.508000 14 Si px 1942 269 -0.372695 18 H s 314 0.372695 27 H s 1943 231 0.359560 14 Si py 193 -0.359560 12 Si py 1944 324 -0.331826 29 H s 279 0.331826 20 H s 1945 1946 Vector 103 Occ=0.000000D+00 E= 2.144220D-02 Symmetry=a" 1947 MO Center= -7.3D-01, 7.8D-01, 6.8D-13, r^2= 2.1D+01 1948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1949 ----- ------------ --------------- ----- ------------ --------------- 1950 223 0.464171 14 Si s 185 -0.464171 12 Si s 1951 279 0.458939 20 H s 324 -0.458939 29 H s 1952 28 0.454315 2 Si pz 47 0.454315 3 Si pz 1953 194 0.436026 12 Si pz 232 0.436026 14 Si pz 1954 289 0.415395 22 H s 334 -0.415395 31 H s 1955 1956 Vector 104 Occ=0.000000D+00 E= 2.526532D-02 Symmetry=a' 1957 MO Center= -2.3D-02, 8.7D-01, -5.2D-13, r^2= 1.9D+01 1958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1959 ----- ------------ --------------- ----- ------------ --------------- 1960 334 0.393039 31 H s 289 0.393039 22 H s 1961 249 -0.376468 15 Si px 154 -0.376468 10 Si px 1962 223 -0.358201 14 Si s 185 -0.358201 12 Si s 1963 222 -0.352629 14 Si s 184 -0.352629 12 Si s 1964 324 0.341028 29 H s 279 0.341028 20 H s 1965 1966 Vector 105 Occ=0.000000D+00 E= 2.916876D-02 Symmetry=a' 1967 MO Center= 8.6D-01, 4.8D-01, -1.0D-15, r^2= 2.0D+01 1968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1969 ----- ------------ --------------- ----- ------------ --------------- 1970 192 -0.448466 12 Si px 230 -0.448466 14 Si px 1971 242 0.426267 15 Si s 147 0.426267 10 Si s 1972 319 -0.412597 28 H s 274 -0.412597 19 H s 1973 314 -0.389813 27 H s 269 -0.389813 18 H s 1974 309 -0.325925 26 H s 264 -0.325925 17 H s 1975 1976 Vector 106 Occ=0.000000D+00 E= 3.437584D-02 Symmetry=a" 1977 MO Center= 7.0D-01, -7.6D-01, 2.6D-13, r^2= 2.3D+01 1978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1979 ----- ------------ --------------- ----- ------------ --------------- 1980 166 -0.587515 11 Si s 204 0.587515 13 Si s 1981 259 0.574553 16 H s 304 -0.574553 25 H s 1982 294 0.539018 23 H s 339 -0.539018 32 H s 1983 28 0.478304 2 Si pz 47 0.478304 3 Si pz 1984 147 -0.430935 10 Si s 242 0.430935 15 Si s 1985 1986 Vector 107 Occ=0.000000D+00 E= 3.760928D-02 Symmetry=a' 1987 MO Center= 1.1D+00, -6.4D-01, -1.4D-13, r^2= 1.9D+01 1988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1989 ----- ------------ --------------- ----- ------------ --------------- 1990 304 -0.656983 25 H s 259 -0.656983 16 H s 1991 339 -0.478801 32 H s 294 -0.478801 23 H s 1992 211 -0.410194 13 Si px 173 -0.410194 11 Si px 1993 251 0.356798 15 Si pz 156 -0.356798 10 Si pz 1994 242 0.340416 15 Si s 147 0.340416 10 Si s 1995 1996 Vector 108 Occ=0.000000D+00 E= 4.057338D-02 Symmetry=a" 1997 MO Center= -2.7D-01, -8.6D-01, 1.1D-12, r^2= 2.4D+01 1998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1999 ----- ------------ --------------- ----- ------------ --------------- 2000 28 0.943368 2 Si pz 47 0.943368 3 Si pz 2001 166 -0.853201 11 Si s 204 0.853201 13 Si s 2002 299 0.675640 24 H s 344 -0.675640 33 H s 2003 259 -0.505386 16 H s 304 0.505386 25 H s 2004 174 -0.505183 11 Si py 212 0.505183 13 Si py 2005 2006 Vector 109 Occ=0.000000D+00 E= 4.289502D-02 Symmetry=a' 2007 MO Center= -7.7D-01, -8.4D-01, -1.2D-12, r^2= 2.1D+01 2008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2009 ----- ------------ --------------- ----- ------------ --------------- 2010 204 -0.774480 13 Si s 166 -0.774480 11 Si s 2011 344 0.652387 33 H s 299 0.652387 24 H s 2012 212 -0.437875 13 Si py 174 -0.437875 11 Si py 2013 47 -0.436602 3 Si pz 28 0.436602 2 Si pz 2014 339 0.429541 32 H s 294 0.429541 23 H s 2015 2016 Vector 110 Occ=0.000000D+00 E= 4.605347D-02 Symmetry=a" 2017 MO Center= -8.2D-01, -1.1D+00, -2.4D-13, r^2= 2.1D+01 2018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2019 ----- ------------ --------------- ----- ------------ --------------- 2020 211 -0.705854 13 Si px 173 0.705854 11 Si px 2021 47 -0.662516 3 Si pz 28 -0.662516 2 Si pz 2022 294 0.627163 23 H s 339 -0.627163 32 H s 2023 242 -0.536840 15 Si s 147 0.536840 10 Si s 2024 45 0.489966 3 Si px 26 -0.489966 2 Si px 2025 2026 Vector 111 Occ=0.000000D+00 E= 4.952840D-02 Symmetry=a" 2027 MO Center= 4.7D-01, 1.1D+00, 4.1D-13, r^2= 1.9D+01 2028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2029 ----- ------------ --------------- ----- ------------ --------------- 2030 185 0.669003 12 Si s 223 -0.669003 14 Si s 2031 274 -0.591345 19 H s 319 0.591345 28 H s 2032 269 0.568720 18 H s 314 -0.568720 27 H s 2033 147 -0.453385 10 Si s 242 0.453385 15 Si s 2034 250 -0.449372 15 Si py 155 0.449372 10 Si py 2035 2036 Vector 112 Occ=0.000000D+00 E= 4.986708D-02 Symmetry=a' 2037 MO Center= -8.3D-01, -1.1D+00, -1.7D-13, r^2= 2.0D+01 2038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2039 ----- ------------ --------------- ----- ------------ --------------- 2040 173 -0.630758 11 Si px 211 -0.630758 13 Si px 2041 299 0.556473 24 H s 344 0.556473 33 H s 2042 339 -0.513412 32 H s 294 -0.513412 23 H s 2043 259 0.403760 16 H s 304 0.403760 25 H s 2044 175 -0.378649 11 Si pz 213 0.378649 13 Si pz 2045 2046 Vector 113 Occ=0.000000D+00 E= 5.553877D-02 Symmetry=a' 2047 MO Center= -5.0D-01, 1.1D+00, -4.8D-15, r^2= 1.5D+01 2048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2049 ----- ------------ --------------- ----- ------------ --------------- 2050 319 0.498504 28 H s 274 0.498504 19 H s 2051 185 -0.469064 12 Si s 223 -0.469064 14 Si s 2052 279 0.425225 20 H s 324 0.425225 29 H s 2053 259 0.319074 16 H s 304 0.319074 25 H s 2054 212 -0.317413 13 Si py 174 -0.317413 11 Si py 2055 2056 Vector 114 Occ=0.000000D+00 E= 6.147972D-02 Symmetry=a" 2057 MO Center= -1.7D-01, 9.1D-01, 5.3D-14, r^2= 1.6D+01 2058 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2059 ----- ------------ --------------- ----- ------------ --------------- 2060 28 -0.895679 2 Si pz 47 -0.895679 3 Si pz 2061 284 -0.553195 21 H s 329 0.553195 30 H s 2062 232 0.451250 14 Si pz 194 0.451250 12 Si pz 2063 229 -0.444616 14 Si pz 191 -0.444616 12 Si pz 2064 175 -0.380601 11 Si pz 213 -0.380601 13 Si pz 2065 2066 Vector 115 Occ=0.000000D+00 E= 6.601534D-02 Symmetry=a' 2067 MO Center= 3.8D-01, 4.3D-01, -6.8D-15, r^2= 1.7D+01 2068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2069 ----- ------------ --------------- ----- ------------ --------------- 2070 269 -0.545647 18 H s 314 -0.545647 27 H s 2071 274 0.461052 19 H s 319 0.461052 28 H s 2072 192 0.429407 12 Si px 230 0.429407 14 Si px 2073 155 -0.420811 10 Si py 250 -0.420811 15 Si py 2074 3 0.412540 1 O s 38 -0.388747 3 Si s 2075 2076 Vector 116 Occ=0.000000D+00 E= 6.930743D-02 Symmetry=a" 2077 MO Center= -4.1D-01, -1.8D-02, -5.6D-14, r^2= 2.2D+01 2078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2079 ----- ------------ --------------- ----- ------------ --------------- 2080 334 -0.586824 31 H s 289 0.586824 22 H s 2081 324 0.523777 29 H s 279 -0.523777 20 H s 2082 212 -0.421502 13 Si py 174 0.421502 11 Si py 2083 209 0.402839 13 Si py 171 -0.402839 11 Si py 2084 223 -0.388222 14 Si s 185 0.388222 12 Si s 2085 2086 Vector 117 Occ=0.000000D+00 E= 7.636522D-02 Symmetry=a' 2087 MO Center= 3.0D-01, 3.2D-01, -2.0D-14, r^2= 1.8D+01 2088 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2089 ----- ------------ --------------- ----- ------------ --------------- 2090 19 0.699493 2 Si s 38 0.699493 3 Si s 2091 193 0.506229 12 Si py 231 0.506229 14 Si py 2092 334 0.433597 31 H s 289 0.433597 22 H s 2093 279 -0.417137 20 H s 324 -0.417137 29 H s 2094 27 0.400764 2 Si py 46 0.400764 3 Si py 2095 2096 Vector 118 Occ=0.000000D+00 E= 7.786008D-02 Symmetry=a' 2097 MO Center= -5.0D-01, 6.1D-02, -1.1D-14, r^2= 1.6D+01 2098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2099 ----- ------------ --------------- ----- ------------ --------------- 2100 26 0.427487 2 Si px 45 0.427487 3 Si px 2101 38 -0.370783 3 Si s 19 -0.370783 2 Si s 2102 27 0.370313 2 Si py 46 0.370313 3 Si py 2103 3 0.350425 1 O s 279 0.346003 20 H s 2104 324 0.346003 29 H s 334 -0.331144 31 H s 2105 2106 Vector 119 Occ=0.000000D+00 E= 7.931827D-02 Symmetry=a" 2107 MO Center= 1.5D+00, 6.4D-01, 8.0D-15, r^2= 1.5D+01 2108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2109 ----- ------------ --------------- ----- ------------ --------------- 2110 264 0.739051 17 H s 309 -0.739051 26 H s 2111 251 -0.562926 15 Si pz 156 -0.562926 10 Si pz 2112 45 0.433117 3 Si px 26 -0.433117 2 Si px 2113 153 0.428938 10 Si pz 248 0.428938 15 Si pz 2114 284 -0.373870 21 H s 329 0.373870 30 H s 2115 2116 Vector 120 Occ=0.000000D+00 E= 8.996471D-02 Symmetry=a' 2117 MO Center= 7.4D-01, -7.9D-01, 2.9D-13, r^2= 1.4D+01 2118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2119 ----- ------------ --------------- ----- ------------ --------------- 2120 38 -0.639386 3 Si s 19 -0.639386 2 Si s 2121 26 -0.581052 2 Si px 45 -0.581052 3 Si px 2122 27 0.514505 2 Si py 46 0.514505 3 Si py 2123 249 -0.424415 15 Si px 154 -0.424415 10 Si px 2124 3 0.408504 1 O s 101 0.274653 7 O s 2125 2126 Vector 121 Occ=0.000000D+00 E= 9.205665D-02 Symmetry=a" 2127 MO Center= -2.6D-01, 6.4D-02, -1.1D-12, r^2= 2.1D+01 2128 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2129 ----- ------------ --------------- ----- ------------ --------------- 2130 38 0.831423 3 Si s 19 -0.831423 2 Si s 2131 47 -0.656955 3 Si pz 28 -0.656955 2 Si pz 2132 232 -0.468929 14 Si pz 194 -0.468929 12 Si pz 2133 334 -0.464899 31 H s 289 0.464899 22 H s 2134 329 -0.421572 30 H s 284 0.421572 21 H s 2135 2136 Vector 122 Occ=0.000000D+00 E= 9.832824D-02 Symmetry=a" 2137 MO Center= -3.0D-01, -2.4D-02, 1.6D-13, r^2= 1.5D+01 2138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2139 ----- ------------ --------------- ----- ------------ --------------- 2140 26 -0.556470 2 Si px 45 0.556470 3 Si px 2141 46 -0.526692 3 Si py 27 0.526692 2 Si py 2142 193 0.380144 12 Si py 231 -0.380144 14 Si py 2143 249 0.343330 15 Si px 154 -0.343330 10 Si px 2144 212 -0.305753 13 Si py 174 0.305753 11 Si py 2145 2146 Vector 123 Occ=0.000000D+00 E= 9.851131D-02 Symmetry=a' 2147 MO Center= -3.1D-01, -2.5D-01, 6.0D-13, r^2= 1.9D+01 2148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2149 ----- ------------ --------------- ----- ------------ --------------- 2150 38 -1.596345 3 Si s 19 -1.596345 2 Si s 2151 3 0.430126 1 O s 175 -0.423807 11 Si pz 2152 213 0.423807 13 Si pz 71 0.373082 5 O s 2153 131 0.373082 9 O s 28 -0.372832 2 Si pz 2154 47 0.372832 3 Si pz 289 0.320068 22 H s 2155 2156 Vector 124 Occ=0.000000D+00 E= 1.124289D-01 Symmetry=a" 2157 MO Center= -5.3D-01, -8.2D-01, 8.2D-15, r^2= 1.9D+01 2158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2159 ----- ------------ --------------- ----- ------------ --------------- 2160 47 0.672753 3 Si pz 28 0.672753 2 Si pz 2161 46 0.568201 3 Si py 27 -0.568201 2 Si py 2162 211 0.483823 13 Si px 173 -0.483823 11 Si px 2163 212 0.439509 13 Si py 174 -0.439509 11 Si py 2164 45 0.427693 3 Si px 26 -0.427693 2 Si px 2165 2166 Vector 125 Occ=0.000000D+00 E= 1.231282D-01 Symmetry=a' 2167 MO Center= 6.6D-02, -1.4D-01, 3.6D-15, r^2= 2.0D+01 2168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2169 ----- ------------ --------------- ----- ------------ --------------- 2170 45 0.467095 3 Si px 26 0.467095 2 Si px 2171 27 0.429188 2 Si py 46 0.429188 3 Si py 2172 174 0.408488 11 Si py 212 0.408488 13 Si py 2173 189 -0.406519 12 Si px 227 -0.406519 14 Si px 2174 152 -0.362625 10 Si py 247 -0.362625 15 Si py 2175 2176 Vector 126 Occ=0.000000D+00 E= 1.303233D-01 Symmetry=a' 2177 MO Center= -2.7D-01, 7.0D-01, 2.8D-14, r^2= 1.9D+01 2178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2179 ----- ------------ --------------- ----- ------------ --------------- 2180 191 0.532219 12 Si pz 229 -0.532219 14 Si pz 2181 38 -0.387912 3 Si s 19 -0.387912 2 Si s 2182 170 -0.306943 11 Si px 208 -0.306943 13 Si px 2183 250 0.306572 15 Si py 155 0.306572 10 Si py 2184 153 -0.294165 10 Si pz 248 0.294165 15 Si pz 2185 2186 Vector 127 Occ=0.000000D+00 E= 1.340317D-01 Symmetry=a" 2187 MO Center= -5.0D-01, -3.1D-01, -5.7D-14, r^2= 2.3D+01 2188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2189 ----- ------------ --------------- ----- ------------ --------------- 2190 47 0.992872 3 Si pz 28 0.992872 2 Si pz 2191 212 0.633144 13 Si py 174 -0.633144 11 Si py 2192 209 0.424161 13 Si py 171 -0.424161 11 Si py 2193 26 -0.414368 2 Si px 45 0.414368 3 Si px 2194 156 -0.399524 10 Si pz 251 -0.399524 15 Si pz 2195 2196 Vector 128 Occ=0.000000D+00 E= 1.432771D-01 Symmetry=a' 2197 MO Center= 1.8D-01, -7.2D-01, 5.1D-14, r^2= 1.6D+01 2198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2199 ----- ------------ --------------- ----- ------------ --------------- 2200 147 -0.529527 10 Si s 242 -0.529527 15 Si s 2201 19 -0.519914 2 Si s 38 -0.519914 3 Si s 2202 18 0.436915 2 Si s 37 0.436915 3 Si s 2203 166 -0.399271 11 Si s 204 -0.399271 13 Si s 2204 174 0.371011 11 Si py 212 0.371011 13 Si py 2205 2206 Vector 129 Occ=0.000000D+00 E= 1.507959D-01 Symmetry=a" 2207 MO Center= 1.3D-02, -3.3D-01, -2.2D-15, r^2= 1.8D+01 2208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2209 ----- ------------ --------------- ----- ------------ --------------- 2210 28 -0.762037 2 Si pz 47 -0.762037 3 Si pz 2211 27 -0.743086 2 Si py 46 0.743086 3 Si py 2212 19 0.625327 2 Si s 38 -0.625327 3 Si s 2213 223 -0.528038 14 Si s 185 0.528038 12 Si s 2214 232 0.479481 14 Si pz 194 0.479481 12 Si pz 2215 2216 Vector 130 Occ=0.000000D+00 E= 1.519736D-01 Symmetry=a' 2217 MO Center= 6.0D-01, 1.6D-01, 5.1D-15, r^2= 1.6D+01 2218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2219 ----- ------------ --------------- ----- ------------ --------------- 2220 28 -0.952718 2 Si pz 47 0.952718 3 Si pz 2221 19 -0.695609 2 Si s 38 -0.695609 3 Si s 2222 248 -0.392875 15 Si pz 153 0.392875 10 Si pz 2223 251 -0.381677 15 Si pz 156 0.381677 10 Si pz 2224 166 0.347606 11 Si s 204 0.347606 13 Si s 2225 2226 Vector 131 Occ=0.000000D+00 E= 1.545410D-01 Symmetry=a" 2227 MO Center= 1.2D-01, -6.0D-02, -7.5D-14, r^2= 2.0D+01 2228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2229 ----- ------------ --------------- ----- ------------ --------------- 2230 45 1.033805 3 Si px 26 -1.033805 2 Si px 2231 47 -0.885946 3 Si pz 28 -0.885946 2 Si pz 2232 249 0.698400 15 Si px 154 -0.698400 10 Si px 2233 46 0.542181 3 Si py 27 -0.542181 2 Si py 2234 213 0.369460 13 Si pz 175 0.369460 11 Si pz 2235 2236 Vector 132 Occ=0.000000D+00 E= 1.589609D-01 Symmetry=a' 2237 MO Center= 1.0D-01, 7.8D-01, -7.3D-14, r^2= 2.1D+01 2238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2239 ----- ------------ --------------- ----- ------------ --------------- 2240 192 0.690162 12 Si px 230 0.690162 14 Si px 2241 250 -0.652772 15 Si py 155 -0.652772 10 Si py 2242 231 0.488483 14 Si py 193 0.488483 12 Si py 2243 174 0.378194 11 Si py 212 0.378194 13 Si py 2244 189 0.373538 12 Si px 227 0.373538 14 Si px 2245 2246 Vector 133 Occ=0.000000D+00 E= 1.628558D-01 Symmetry=a' 2247 MO Center= -5.2D-01, -4.8D-01, 8.5D-14, r^2= 2.2D+01 2248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2249 ----- ------------ --------------- ----- ------------ --------------- 2250 26 -0.749232 2 Si px 45 -0.749232 3 Si px 2251 173 0.579245 11 Si px 211 0.579245 13 Si px 2252 170 0.487348 11 Si px 208 0.487348 13 Si px 2253 251 0.399749 15 Si pz 156 -0.399749 10 Si pz 2254 248 0.336596 15 Si pz 153 -0.336596 10 Si pz 2255 2256 Vector 134 Occ=0.000000D+00 E= 1.684193D-01 Symmetry=a" 2257 MO Center= 5.4D-01, -4.4D-02, 6.9D-14, r^2= 2.1D+01 2258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2259 ----- ------------ --------------- ----- ------------ --------------- 2260 156 -0.542762 10 Si pz 251 -0.542762 15 Si pz 2261 19 0.526476 2 Si s 38 -0.526476 3 Si s 2262 155 0.518879 10 Si py 250 -0.518879 15 Si py 2263 192 -0.497788 12 Si px 230 0.497788 14 Si px 2264 147 -0.428175 10 Si s 242 0.428175 15 Si s 2265 2266 Vector 135 Occ=0.000000D+00 E= 1.705015D-01 Symmetry=a' 2267 MO Center= -3.9D-01, -5.3D-01, -1.5D-13, r^2= 1.8D+01 2268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2269 ----- ------------ --------------- ----- ------------ --------------- 2270 223 0.805172 14 Si s 185 0.805172 12 Si s 2271 46 -0.784376 3 Si py 27 -0.784376 2 Si py 2272 212 0.718023 13 Si py 174 0.718023 11 Si py 2273 209 0.440082 13 Si py 171 0.440082 11 Si py 2274 38 -0.376647 3 Si s 19 -0.376647 2 Si s 2275 2276 Vector 136 Occ=0.000000D+00 E= 1.753183D-01 Symmetry=a" 2277 MO Center= 1.3D-01, 2.5D-01, 1.1D-13, r^2= 1.8D+01 2278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2279 ----- ------------ --------------- ----- ------------ --------------- 2280 19 2.159988 2 Si s 38 -2.159988 3 Si s 2281 47 -1.925007 3 Si pz 28 -1.925007 2 Si pz 2282 194 0.675940 12 Si pz 232 0.675940 14 Si pz 2283 9 -0.647397 1 O pz 156 0.497598 10 Si pz 2284 251 0.497598 15 Si pz 86 -0.471407 6 O s 2285 2286 Vector 137 Occ=0.000000D+00 E= 1.843911D-01 Symmetry=a" 2287 MO Center= 7.8D-01, 7.6D-01, 6.4D-15, r^2= 2.2D+01 2288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2289 ----- ------------ --------------- ----- ------------ --------------- 2290 156 0.895304 10 Si pz 251 0.895304 15 Si pz 2291 192 -0.671208 12 Si px 230 0.671208 14 Si px 2292 38 0.604398 3 Si s 19 -0.604398 2 Si s 2293 231 0.469397 14 Si py 193 -0.469397 12 Si py 2294 249 0.455596 15 Si px 154 -0.455596 10 Si px 2295 2296 Vector 138 Occ=0.000000D+00 E= 1.907448D-01 Symmetry=a" 2297 MO Center= -4.0D-01, 1.0D+00, 4.1D-15, r^2= 2.0D+01 2298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2299 ----- ------------ --------------- ----- ------------ --------------- 2300 38 1.146207 3 Si s 19 -1.146207 2 Si s 2301 194 1.127839 12 Si pz 232 1.127839 14 Si pz 2302 251 -0.561182 15 Si pz 156 -0.561182 10 Si pz 2303 174 -0.473292 11 Si py 212 0.473292 13 Si py 2304 191 0.468269 12 Si pz 229 0.468269 14 Si pz 2305 2306 Vector 139 Occ=0.000000D+00 E= 2.139910D-01 Symmetry=a' 2307 MO Center= 1.1D+00, 8.1D-01, 2.9D-15, r^2= 1.6D+01 2308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2309 ----- ------------ --------------- ----- ------------ --------------- 2310 147 -1.311102 10 Si s 242 -1.311102 15 Si s 2311 190 0.467355 12 Si py 228 0.467355 14 Si py 2312 193 0.428209 12 Si py 231 0.428209 14 Si py 2313 43 -0.422805 3 Si py 24 -0.422805 2 Si py 2314 269 0.414786 18 H s 314 0.414786 27 H s 2315 2316 Vector 140 Occ=0.000000D+00 E= 2.236164D-01 Symmetry=a' 2317 MO Center= -4.7D-01, -9.0D-01, 7.4D-13, r^2= 2.2D+01 2318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2319 ----- ------------ --------------- ----- ------------ --------------- 2320 166 -1.341739 11 Si s 204 -1.341739 13 Si s 2321 147 0.637385 10 Si s 242 0.637385 15 Si s 2322 172 -0.512023 11 Si pz 210 0.512023 13 Si pz 2323 151 0.435896 10 Si px 246 0.435896 15 Si px 2324 289 0.408730 22 H s 334 0.408730 31 H s 2325 2326 Vector 141 Occ=0.000000D+00 E= 2.245885D-01 Symmetry=a" 2327 MO Center= -2.3D-01, -3.4D-01, -7.6D-13, r^2= 1.4D+01 2328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2329 ----- ------------ --------------- ----- ------------ --------------- 2330 27 -0.756006 2 Si py 46 0.756006 3 Si py 2331 44 0.712555 3 Si pz 25 0.712555 2 Si pz 2332 47 0.657227 3 Si pz 28 0.657227 2 Si pz 2333 204 -0.476673 13 Si s 166 0.476673 11 Si s 2334 38 0.466853 3 Si s 19 -0.466853 2 Si s 2335 2336 Vector 142 Occ=0.000000D+00 E= 2.281391D-01 Symmetry=a' 2337 MO Center= -7.5D-01, 1.9D+00, -8.4D-14, r^2= 1.5D+01 2338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2339 ----- ------------ --------------- ----- ------------ --------------- 2340 223 1.874842 14 Si s 185 1.874842 12 Si s 2341 147 0.776430 10 Si s 242 0.776430 15 Si s 2342 19 -0.710726 2 Si s 38 -0.710726 3 Si s 2343 222 -0.477363 14 Si s 184 -0.477363 12 Si s 2344 228 0.464714 14 Si py 190 0.464714 12 Si py 2345 2346 Vector 143 Occ=0.000000D+00 E= 2.352042D-01 Symmetry=a" 2347 MO Center= -2.9D-01, -1.7D+00, -4.3D-14, r^2= 1.7D+01 2348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2349 ----- ------------ --------------- ----- ------------ --------------- 2350 27 -1.173976 2 Si py 46 1.173976 3 Si py 2351 38 -0.737351 3 Si s 19 0.737351 2 Si s 2352 28 -0.709829 2 Si pz 47 -0.709829 3 Si pz 2353 210 -0.544639 13 Si pz 172 -0.544639 11 Si pz 2354 212 -0.488996 13 Si py 174 0.488996 11 Si py 2355 2356 Vector 144 Occ=0.000000D+00 E= 2.453852D-01 Symmetry=a" 2357 MO Center= -3.4D-01, 1.9D+00, 1.0D-13, r^2= 1.5D+01 2358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2359 ----- ------------ --------------- ----- ------------ --------------- 2360 185 0.929363 12 Si s 223 -0.929363 14 Si s 2361 193 0.699012 12 Si py 231 -0.699012 14 Si py 2362 190 0.569519 12 Si py 228 -0.569519 14 Si py 2363 242 0.504701 15 Si s 147 -0.504701 10 Si s 2364 249 0.437218 15 Si px 154 -0.437218 10 Si px 2365 2366 Vector 145 Occ=0.000000D+00 E= 2.543795D-01 Symmetry=a" 2367 MO Center= 9.9D-01, 3.7D-01, -7.1D-14, r^2= 1.6D+01 2368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2369 ----- ------------ --------------- ----- ------------ --------------- 2370 185 0.910038 12 Si s 223 -0.910038 14 Si s 2371 242 -0.874276 15 Si s 147 0.874276 10 Si s 2372 47 0.700862 3 Si pz 28 0.700862 2 Si pz 2373 154 0.577335 10 Si px 249 -0.577335 15 Si px 2374 18 -0.495606 2 Si s 37 0.495606 3 Si s 2375 2376 Vector 146 Occ=0.000000D+00 E= 2.564388D-01 Symmetry=a' 2377 MO Center= -1.3D-01, -3.1D-01, 2.3D-13, r^2= 1.1D+01 2378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2379 ----- ------------ --------------- ----- ------------ --------------- 2380 23 -0.735048 2 Si px 42 -0.735048 3 Si px 2381 147 -0.552221 10 Si s 242 -0.552221 15 Si s 2382 25 -0.441428 2 Si pz 44 0.441428 3 Si pz 2383 28 -0.430362 2 Si pz 47 0.430362 3 Si pz 2384 166 0.409716 11 Si s 204 0.409716 13 Si s 2385 2386 Vector 147 Occ=0.000000D+00 E= 2.625960D-01 Symmetry=a' 2387 MO Center= 4.9D-02, 1.2D-01, -7.9D-14, r^2= 1.3D+01 2388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2389 ----- ------------ --------------- ----- ------------ --------------- 2390 185 1.066407 12 Si s 223 1.066407 14 Si s 2391 242 -0.620412 15 Si s 147 -0.620412 10 Si s 2392 43 0.491094 3 Si py 24 0.491094 2 Si py 2393 222 -0.490648 14 Si s 184 -0.490648 12 Si s 2394 19 -0.485531 2 Si s 38 -0.485531 3 Si s 2395 2396 Vector 148 Occ=0.000000D+00 E= 2.726527D-01 Symmetry=a" 2397 MO Center= -9.8D-01, -3.6D-02, -6.3D-15, r^2= 1.1D+01 2398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2399 ----- ------------ --------------- ----- ------------ --------------- 2400 45 1.177411 3 Si px 26 -1.177411 2 Si px 2401 47 -0.685366 3 Si pz 28 -0.685366 2 Si pz 2402 19 0.676687 2 Si s 38 -0.676687 3 Si s 2403 23 -0.660136 2 Si px 42 0.660136 3 Si px 2404 166 0.525837 11 Si s 204 -0.525837 13 Si s 2405 2406 Vector 149 Occ=0.000000D+00 E= 2.925389D-01 Symmetry=a' 2407 MO Center= -2.3D-02, -5.2D-01, -2.0D-13, r^2= 1.5D+01 2408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2409 ----- ------------ --------------- ----- ------------ --------------- 2410 19 -1.040839 2 Si s 38 -1.040839 3 Si s 2411 242 0.927534 15 Si s 147 0.927534 10 Si s 2412 47 0.875900 3 Si pz 28 -0.875900 2 Si pz 2413 204 0.714129 13 Si s 166 0.714129 11 Si s 2414 44 0.579842 3 Si pz 25 -0.579842 2 Si pz 2415 2416 Vector 150 Occ=0.000000D+00 E= 2.962018D-01 Symmetry=a" 2417 MO Center= 1.0D+00, 4.0D-01, -9.2D-15, r^2= 1.2D+01 2418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2419 ----- ------------ --------------- ----- ------------ --------------- 2420 38 1.516771 3 Si s 19 -1.516771 2 Si s 2421 28 1.028280 2 Si pz 47 1.028280 3 Si pz 2422 26 -0.928064 2 Si px 45 0.928064 3 Si px 2423 46 0.721279 3 Si py 27 -0.721279 2 Si py 2424 246 -0.563802 15 Si px 151 0.563802 10 Si px 2425 2426 Vector 151 Occ=0.000000D+00 E= 3.093127D-01 Symmetry=a" 2427 MO Center= -9.9D-02, -4.1D-01, 1.9D-13, r^2= 1.5D+01 2428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2429 ----- ------------ --------------- ----- ------------ --------------- 2430 204 -1.645316 13 Si s 166 1.645316 11 Si s 2431 28 -1.628899 2 Si pz 47 -1.628899 3 Si pz 2432 147 0.995351 10 Si s 242 -0.995351 15 Si s 2433 223 -0.992401 14 Si s 185 0.992401 12 Si s 2434 46 0.627347 3 Si py 27 -0.627347 2 Si py 2435 2436 Vector 152 Occ=0.000000D+00 E= 3.266833D-01 Symmetry=a' 2437 MO Center= 6.3D-01, -2.8D-01, 1.6D-14, r^2= 1.5D+01 2438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2439 ----- ------------ --------------- ----- ------------ --------------- 2440 242 1.858399 15 Si s 147 1.858399 10 Si s 2441 166 -1.386749 11 Si s 204 -1.386749 13 Si s 2442 26 -0.849325 2 Si px 45 -0.849325 3 Si px 2443 241 -0.847215 15 Si s 146 -0.847215 10 Si s 2444 185 -0.665642 12 Si s 223 -0.665642 14 Si s 2445 2446 Vector 153 Occ=0.000000D+00 E= 3.647169D-01 Symmetry=a' 2447 MO Center= 1.1D-01, 7.9D-01, 2.8D-14, r^2= 1.1D+01 2448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2449 ----- ------------ --------------- ----- ------------ --------------- 2450 38 1.818627 3 Si s 19 1.818627 2 Si s 2451 185 -1.776596 12 Si s 223 -1.776596 14 Si s 2452 37 -0.754624 3 Si s 18 -0.754624 2 Si s 2453 184 0.640546 12 Si s 222 0.640546 14 Si s 2454 147 -0.576265 10 Si s 242 -0.576265 15 Si s 2455 2456 Vector 154 Occ=0.000000D+00 E= 3.721560D-01 Symmetry=a' 2457 MO Center= -4.7D-01, -9.1D-01, 2.6D-14, r^2= 1.6D+01 2458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2459 ----- ------------ --------------- ----- ------------ --------------- 2460 166 -2.457747 11 Si s 204 -2.457747 13 Si s 2461 38 1.945338 3 Si s 19 1.945338 2 Si s 2462 147 -1.077768 10 Si s 242 -1.077768 15 Si s 2463 165 0.960710 11 Si s 203 0.960710 13 Si s 2464 223 0.781426 14 Si s 185 0.781426 12 Si s 2465 2466 Vector 155 Occ=0.000000D+00 E= 3.755624D-01 Symmetry=a" 2467 MO Center= -3.0D-01, -3.4D-01, 8.9D-16, r^2= 1.6D+01 2468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2469 ----- ------------ --------------- ----- ------------ --------------- 2470 204 -2.380584 13 Si s 166 2.380584 11 Si s 2471 242 1.472788 15 Si s 147 -1.472788 10 Si s 2472 26 1.358913 2 Si px 45 -1.358913 3 Si px 2473 203 0.922826 13 Si s 165 -0.922826 11 Si s 2474 47 -0.752372 3 Si pz 28 -0.752372 2 Si pz 2475 2476 Vector 156 Occ=0.000000D+00 E= 4.207125D-01 Symmetry=a" 2477 MO Center= 3.2D-01, 4.3D-01, 3.8D-14, r^2= 1.4D+01 2478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2479 ----- ------------ --------------- ----- ------------ --------------- 2480 38 -2.216797 3 Si s 19 2.216797 2 Si s 2481 223 2.201955 14 Si s 185 -2.201955 12 Si s 2482 166 1.073796 11 Si s 204 -1.073796 13 Si s 2483 242 0.964664 15 Si s 147 -0.964664 10 Si s 2484 46 -0.820947 3 Si py 27 0.820947 2 Si py 2485 2486 Vector 157 Occ=0.000000D+00 E= 4.390213D-01 Symmetry=a' 2487 MO Center= -1.3D-01, -4.3D-01, 8.2D-15, r^2= 1.1D+01 2488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2489 ----- ------------ --------------- ----- ------------ --------------- 2490 218 -0.361161 13 Si dyz 180 0.361161 11 Si dyz 2491 76 -0.351587 5 O py 136 -0.351587 9 O py 2492 62 0.285916 4 O pz 107 -0.285916 7 O pz 2493 73 0.277589 5 O py 133 0.277589 9 O py 2494 59 -0.276484 4 O pz 104 0.276484 7 O pz 2495 2496 Vector 158 Occ=0.000000D+00 E= 4.429849D-01 Symmetry=a" 2497 MO Center= 6.0D-01, -5.2D-01, 4.7D-15, r^2= 1.5D+01 2498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2499 ----- ------------ --------------- ----- ------------ --------------- 2500 242 1.711927 15 Si s 147 -1.711927 10 Si s 2501 38 -1.251951 3 Si s 19 1.251951 2 Si s 2502 185 0.901540 12 Si s 223 -0.901540 14 Si s 2503 45 -0.675385 3 Si px 26 0.675385 2 Si px 2504 241 -0.584404 15 Si s 146 0.584404 10 Si s 2505 2506 Vector 159 Occ=0.000000D+00 E= 4.460884D-01 Symmetry=a' 2507 MO Center= 9.1D-01, -1.7D-01, -6.5D-14, r^2= 8.9D+00 2508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2509 ----- ------------ --------------- ----- ------------ --------------- 2510 256 0.456009 15 Si dyz 161 -0.456009 10 Si dyz 2511 8 -0.328246 1 O py 106 0.321446 7 O py 2512 61 0.321446 4 O py 5 0.313750 1 O py 2513 103 -0.311939 7 O py 58 -0.311939 4 O py 2514 185 0.281219 12 Si s 223 0.281219 14 Si s 2515 2516 Vector 160 Occ=0.000000D+00 E= 4.482158D-01 Symmetry=a" 2517 MO Center= -1.5D-01, 5.7D-01, 3.0D-13, r^2= 1.3D+01 2518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2519 ----- ------------ --------------- ----- ------------ --------------- 2520 38 -1.413597 3 Si s 19 1.413597 2 Si s 2521 242 0.982758 15 Si s 147 -0.982758 10 Si s 2522 204 0.593095 13 Si s 166 -0.593095 11 Si s 2523 199 0.402875 12 Si dyz 237 0.402875 14 Si dyz 2524 146 0.397266 10 Si s 241 -0.397266 15 Si s 2525 2526 Vector 161 Occ=0.000000D+00 E= 4.532865D-01 Symmetry=a' 2527 MO Center= 3.3D-03, -5.9D-01, -1.0D-13, r^2= 1.3D+01 2528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2529 ----- ------------ --------------- ----- ------------ --------------- 2530 204 -0.572181 13 Si s 166 -0.572181 11 Si s 2531 242 0.479221 15 Si s 147 0.479221 10 Si s 2532 137 -0.386873 9 O pz 77 0.386873 5 O pz 2533 218 -0.340573 13 Si dyz 180 0.340573 11 Si dyz 2534 105 -0.322969 7 O px 60 -0.322969 4 O px 2535 2536 Vector 162 Occ=0.000000D+00 E= 4.535708D-01 Symmetry=a" 2537 MO Center= -1.6D-02, -6.5D-01, 2.1D-14, r^2= 1.2D+01 2538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2539 ----- ------------ --------------- ----- ------------ --------------- 2540 19 -0.823982 2 Si s 38 0.823982 3 Si s 2541 166 0.798327 11 Si s 204 -0.798327 13 Si s 2542 9 0.780520 1 O pz 242 0.589820 15 Si s 2543 147 -0.589820 10 Si s 223 -0.448044 14 Si s 2544 185 0.448044 12 Si s 216 -0.378705 13 Si dxz 2545 2546 Vector 163 Occ=0.000000D+00 E= 4.565867D-01 Symmetry=a' 2547 MO Center= -5.1D-01, 1.1D+00, -4.5D-13, r^2= 1.2D+01 2548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2549 ----- ------------ --------------- ----- ------------ --------------- 2550 237 0.490471 14 Si dyz 199 -0.490471 12 Si dyz 2551 204 -0.444725 13 Si s 166 -0.444725 11 Si s 2552 185 0.428583 12 Si s 223 0.428583 14 Si s 2553 121 -0.345154 8 O py 91 -0.345154 6 O py 2554 234 -0.325721 14 Si dxy 196 -0.325721 12 Si dxy 2555 2556 Vector 164 Occ=0.000000D+00 E= 4.615431D-01 Symmetry=a" 2557 MO Center= -5.7D-01, 2.0D-01, 4.8D-13, r^2= 1.5D+01 2558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2559 ----- ------------ --------------- ----- ------------ --------------- 2560 204 -1.148760 13 Si s 166 1.148760 11 Si s 2561 147 0.976752 10 Si s 242 -0.976752 15 Si s 2562 38 0.908651 3 Si s 19 -0.908651 2 Si s 2563 185 -0.875432 12 Si s 223 0.875432 14 Si s 2564 27 0.470624 2 Si py 46 -0.470624 3 Si py 2565 2566 Vector 165 Occ=0.000000D+00 E= 4.650273D-01 Symmetry=a' 2567 MO Center= -9.2D-01, 7.5D-01, -2.9D-13, r^2= 1.3D+01 2568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2569 ----- ------------ --------------- ----- ------------ --------------- 2570 235 -0.438284 14 Si dxz 197 0.438284 12 Si dxz 2571 218 -0.338894 13 Si dyz 180 0.338894 11 Si dyz 2572 234 0.330752 14 Si dxy 196 0.330752 12 Si dxy 2573 237 -0.320367 14 Si dyz 199 0.320367 12 Si dyz 2574 216 0.266892 13 Si dxz 178 -0.266892 11 Si dxz 2575 2576 Vector 166 Occ=0.000000D+00 E= 4.845394D-01 Symmetry=a" 2577 MO Center= 7.3D-03, 3.7D-01, 1.0D-14, r^2= 1.3D+01 2578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2579 ----- ------------ --------------- ----- ------------ --------------- 2580 242 -1.215144 15 Si s 147 1.215144 10 Si s 2581 38 1.155439 3 Si s 19 -1.155439 2 Si s 2582 204 -0.999032 13 Si s 166 0.999032 11 Si s 2583 27 0.609523 2 Si py 46 -0.609523 3 Si py 2584 185 -0.491242 12 Si s 223 0.491242 14 Si s 2585 2586 Vector 167 Occ=0.000000D+00 E= 4.894600D-01 Symmetry=a' 2587 MO Center= -5.6D-02, -2.1D-01, 4.4D-14, r^2= 1.4D+01 2588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2589 ----- ------------ --------------- ----- ------------ --------------- 2590 19 0.879401 2 Si s 38 0.879401 3 Si s 2591 223 -0.644862 14 Si s 185 -0.644862 12 Si s 2592 180 0.437165 11 Si dyz 218 -0.437165 13 Si dyz 2593 46 0.400643 3 Si py 27 0.400643 2 Si py 2594 91 0.373569 6 O py 121 0.373569 8 O py 2595 2596 Vector 168 Occ=0.000000D+00 E= 5.023037D-01 Symmetry=a" 2597 MO Center= -1.5D-01, 2.0D-01, -2.7D-14, r^2= 9.5D+00 2598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2599 ----- ------------ --------------- ----- ------------ --------------- 2600 19 1.873860 2 Si s 38 -1.873860 3 Si s 2601 185 -0.981583 12 Si s 223 0.981583 14 Si s 2602 47 -0.506701 3 Si pz 28 -0.506701 2 Si pz 2603 50 -0.438402 3 Si dxz 31 -0.438402 2 Si dxz 2604 9 -0.429915 1 O pz 122 0.355693 8 O pz 2605 2606 2607 center of mass 2608 -------------- 2609 x = -0.00154070 y = -0.03892626 z = 0.00000000 2610 2611 moments of inertia (a.u.) 2612 ------------------ 2613 10211.947106327363 -0.000000000220 0.000000000000 2614 -0.000000000220 10986.893236464955 0.000000000000 2615 0.000000000000 0.000000000000 5835.541935203861 2616 2617 Multipole analysis of the density 2618 --------------------------------- 2619 2620 L x y z total alpha beta nuclear 2621 - - - - ----- ----- ---- ------- 2622 0 0 0 0 0.000000 -93.000000 -93.000000 186.000000 2623 2624 1 1 0 0 -0.011220 -0.005610 -0.005610 0.000000 2625 1 0 1 0 0.629931 0.314965 0.314965 0.000000 2626 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2627 2628 2 2 0 0 -110.629612 -982.833412 -982.833412 1855.037211 2629 2 1 1 0 -0.099812 0.303499 0.303499 -0.706811 2630 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2631 2 0 2 0 -113.857058 -765.243926 -765.243926 1416.630794 2632 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2633 2 0 0 2 -108.422382 -2151.110113 -2151.110113 4193.797844 2634 2635 2636 Task times cpu: 62.9s wall: 63.5s 2637 Summary of allocated global arrays 2638----------------------------------- 2639 No active global arrays 2640 2641 2642 2643 GA Statistics for process 0 2644 ------------------------------ 2645 2646 create destroy get put acc scatter gather read&inc 2647calls: 253 253 1.75e+05 5.16e+04 9.97e+04 0 0 2.77e+04 2648number of processes/call 1.09e+00 1.04e+00 1.00e+00 0.00e+00 0.00e+00 2649bytes total: 3.84e+08 8.12e+07 1.28e+08 0.00e+00 0.00e+00 2.21e+05 2650bytes remote: 2.36e+08 3.11e+07 8.91e+07 0.00e+00 0.00e+00 0.00e+00 2651Max memory consumed for GA by this process: 12993592 bytes 2652MA_summarize_allocated_blocks: starting scan ... 2653MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 2654MA usage statistics: 2655 2656 allocation statistics: 2657 heap stack 2658 ---- ----- 2659 current number of blocks 0 0 2660 maximum number of blocks 29 52 2661 current total bytes 0 0 2662 maximum total bytes 5322136 60103312 2663 maximum total K-bytes 5323 60104 2664 maximum total M-bytes 6 61 2665 2666 2667 NWChem Input Module 2668 ------------------- 2669 2670 2671 2672 2673 2674 CITATION 2675 -------- 2676 Please cite the following reference when publishing 2677 results obtained with NWChem: 2678 2679 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 2680 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 2681 E. Apra, T.L. Windus, W.A. de Jong 2682 "NWChem: a comprehensive and scalable open-source 2683 solution for large scale molecular simulations" 2684 Comput. Phys. Commun. 181, 1477 (2010) 2685 doi:10.1016/j.cpc.2010.04.018 2686 2687 AUTHORS & CONTRIBUTORS 2688 ---------------------- 2689 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 2690 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 2691 J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, 2692 R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, 2693 V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 2694 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 2695 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 2696 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 2697 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 2698 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 2699 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 2700 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 2701 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 2702 2703 Total times cpu: 63.0s wall: 63.6s 2704