1 argument 1 = grad_nh3_trimer.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7start nh3 trimer 8 9title "Gradient calculation for (NH3)3 MP2/aug-cc-pVTZ" 10 11# This gradient is very sensitive to everything being right 12# and it must match to 6dp 13 14geometry 15 symmetry C3 16 n -1.005522 1.528451 0.000000 17 h 0.000000 1.357900 0.000000 18 h -1.213343 2.098625 0.810621 19 h -1.213343 2.098625 -0.810621 20end 21 22basis spherical 23 n library aug-cc-pvtz 24 h library aug-cc-pvtz 25end 26 27mp2 28 freeze atomic 29 tight 30end 31 32task mp2 gradient 33================================================================================ 34 35 36 37 38 39 40 Northwest Computational Chemistry Package (NWChem) 6.5 41 ------------------------------------------------------ 42 43 44 Environmental Molecular Sciences Laboratory 45 Pacific Northwest National Laboratory 46 Richland, WA 99352 47 48 Copyright (c) 1994-2014 49 Pacific Northwest National Laboratory 50 Battelle Memorial Institute 51 52 NWChem is an open-source computational chemistry package 53 distributed under the terms of the 54 Educational Community License (ECL) 2.0 55 A copy of the license is included with this distribution 56 in the LICENSE.TXT file 57 58 ACKNOWLEDGMENT 59 -------------- 60 61 This software and its documentation were developed at the 62 EMSL at Pacific Northwest National Laboratory, a multiprogram 63 national laboratory, operated for the U.S. Department of Energy 64 by Battelle under Contract Number DE-AC05-76RL01830. Support 65 for this work was provided by the Department of Energy Office 66 of Biological and Environmental Research, Office of Basic 67 Energy Sciences, and the Office of Advanced Scientific Computing. 68 69 70 Job information 71 --------------- 72 73 hostname = g138 74 program = /dtemp/scicons/bin/nwchem6.5 75 date = Thu Sep 4 11:59:50 2014 76 77 compiled = Wed_Aug_27_16:45:00_2014 78 source = /home/scicons/cascade/apps/nwchem-6.5 79 nwchem branch = 6.5 80 nwchem revision = 26025 81 ga revision = 10502 82 input = grad_nh3_trimer.nw 83 prefix = trimer. 84 data base = /scratch/trimer.db 85 status = startup 86 nproc = 80 87 time left = -1s 88 89 90 91 Memory information 92 ------------------ 93 94 heap = 13107196 doubles = 100.0 Mbytes 95 stack = 13107201 doubles = 100.0 Mbytes 96 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 97 total = 52428797 doubles = 400.0 Mbytes 98 verify = yes 99 hardfail = no 100 101 102 Directory information 103 --------------------- 104 105 0 permanent = /scratch 106 0 scratch = /scratch 107 108 109 0 ppn 8 110 0 offload_master 111 4 offload_master 112 2 offload_master 113 6 offload_master 11412: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 11532: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 11620: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 11744: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 11876: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 11950: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 12004: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 12164: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 12228: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 12362: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 12408: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 12518: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 12638: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 12748: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 12874: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 12968: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 13002: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 13146: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 13224: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 13360: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 13414: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 13522: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 13634: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 13752: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 13878: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 13942: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 14006: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 14166: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 14226: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 14358: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 14410: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 14536: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 14616: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 14754: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 14872: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 14940: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 15070: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 15100: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 152 153 154 NWChem Input Module 155 ------------------- 156 157 15830: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 15956: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 160 Gradient calculation for (NH3)3 MP2/aug-cc-pVTZ 161 ----------------------------------------------- 162 163 Scaling coordinates for geometry "geometry" by 1.889725989 164 (inverse scale = 0.529177249) 165 166 Turning off AUTOSYM since 167 SYMMETRY directive was detected! 168 169 170 ------ 171 auto-z 172 ------ 173 autoz: The atoms group into disjoint clusters 174 cluster 1: 1 4 7 10 175 cluster 2: 2 5 8 11 176 cluster 3: 3 6 9 12 177 Connecting clusters 1 2 via atoms 1 5 r = 2.21 178 Connecting clusters 1 3 via atoms 4 3 r = 2.21 179 Connecting clusters 2 3 via atoms 2 6 r = 2.21 180 autoz: regenerating connections with new bonds 181 182 183 Geometry "geometry" -> "" 184 ------------------------- 185 186 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 187 188 No. Tag Charge X Y Z 189 ---- ---------------- ---------- -------------- -------------- -------------- 190 1 n 7.0000 -1.00552200 1.52845100 0.00000000 191 2 n 7.0000 -0.82091639 -1.63503310 0.00000000 192 3 n 7.0000 1.82643839 0.10658210 0.00000000 193 4 h 1.0000 -0.00000000 1.35790000 0.00000000 194 5 h 1.0000 -1.17597590 -0.67895000 0.00000000 195 6 h 1.0000 1.17597590 -0.67895000 0.00000000 196 7 h 1.0000 -1.21334300 2.09862500 0.81062100 197 8 h 1.0000 -1.21079106 -2.10009836 0.81062100 198 9 h 1.0000 2.42413406 0.00147336 0.81062100 199 10 h 1.0000 -1.21334300 2.09862500 -0.81062100 200 11 h 1.0000 -1.21079106 -2.10009836 -0.81062100 201 12 h 1.0000 2.42413406 0.00147336 -0.81062100 202 203 Atomic Mass 204 ----------- 205 206 n 14.003070 207 h 1.007825 208 209 210 Effective nuclear repulsion energy (a.u.) 84.7474663441 211 212 Nuclear Dipole moment (a.u.) 213 ---------------------------- 214 X Y Z 215 ---------------- ---------------- ---------------- 216 -0.0000000000 0.0000000000 0.0000000000 217 218 Symmetry information 219 -------------------- 220 221 Group name C3 222 Group number 5 223 Group order 3 224 No. of unique centers 4 225 226 Symmetry unique atoms 227 228 1 4 7 10 229 230 231 232 Z-matrix (autoz) 233 -------- 234 235 Units are Angstrom for bonds and degrees for angles 236 237 Type Name I J K L M Value 238 ----------- -------- ----- ----- ----- ----- ----- ---------- 239 1 Stretch 1 5 2.21397 240 2 Stretch 1 4 1.01988 241 3 Stretch 1 7 1.01262 242 4 Stretch 1 10 1.01262 243 5 Stretch 2 6 2.21397 244 6 Stretch 2 5 1.01988 245 7 Stretch 2 8 1.01262 246 8 Stretch 2 11 1.01262 247 9 Stretch 3 4 2.21397 248 10 Stretch 3 6 1.01988 249 11 Stretch 3 9 1.01262 250 12 Stretch 3 12 1.01262 251 13 Bend 1 5 2 155.21099 252 14 Bend 1 4 3 155.21099 253 15 Bend 2 6 3 155.21099 254 16 Bend 4 3 6 84.78901 255 17 Bend 4 3 9 123.06550 256 18 Bend 4 3 12 123.06550 257 19 Bend 4 1 5 84.78901 258 20 Bend 4 1 7 107.24759 259 21 Bend 4 1 10 107.24759 260 22 Bend 5 1 7 123.06550 261 23 Bend 5 1 10 123.06550 262 24 Bend 5 2 6 84.78901 263 25 Bend 5 2 8 107.24759 264 26 Bend 5 2 11 107.24759 265 27 Bend 6 2 8 123.06550 266 28 Bend 6 2 11 123.06550 267 29 Bend 6 3 9 107.24759 268 30 Bend 6 3 12 107.24759 269 31 Bend 7 1 10 106.35965 270 32 Bend 8 2 11 106.35965 271 33 Bend 9 3 12 106.35965 272 34 Torsion 1 5 2 6 0.00000 273 35 Torsion 1 5 2 8 123.04813 274 36 Torsion 1 5 2 11 -123.04813 275 37 Torsion 1 4 3 6 0.00000 276 38 Torsion 1 4 3 9 -107.21114 277 39 Torsion 1 4 3 12 107.21114 278 40 Torsion 2 6 3 4 0.00000 279 41 Torsion 2 6 3 9 123.04813 280 42 Torsion 2 6 3 12 -123.04813 281 43 Torsion 2 5 1 4 0.00000 282 44 Torsion 2 5 1 7 -107.21114 283 45 Torsion 2 5 1 10 107.21114 284 46 Torsion 3 4 1 5 0.00000 285 47 Torsion 3 4 1 7 123.04813 286 48 Torsion 3 4 1 10 -123.04813 287 49 Torsion 3 6 2 5 0.00000 288 50 Torsion 3 6 2 8 -107.21114 289 51 Torsion 3 6 2 11 107.21114 290 291 292 XYZ format geometry 293 ------------------- 294 12 295 geometry 296 n -1.00552200 1.52845100 0.00000000 297 n -0.82091639 -1.63503310 0.00000000 298 n 1.82643839 0.10658210 0.00000000 299 h -0.00000000 1.35790000 0.00000000 300 h -1.17597590 -0.67895000 0.00000000 301 h 1.17597590 -0.67895000 0.00000000 302 h -1.21334300 2.09862500 0.81062100 303 h -1.21079106 -2.10009836 0.81062100 304 h 2.42413406 0.00147336 0.81062100 305 h -1.21334300 2.09862500 -0.81062100 306 h -1.21079106 -2.10009836 -0.81062100 307 h 2.42413406 0.00147336 -0.81062100 308 309 ============================================================================== 310 internuclear distances 311 ------------------------------------------------------------------------------ 312 center one | center two | atomic units | angstroms 313 ------------------------------------------------------------------------------ 314 4 h | 1 n | 1.92730 | 1.01988 315 5 h | 2 n | 1.92730 | 1.01988 316 6 h | 3 n | 1.92730 | 1.01988 317 7 h | 1 n | 1.91357 | 1.01262 318 8 h | 2 n | 1.91357 | 1.01262 319 9 h | 3 n | 1.91357 | 1.01262 320 10 h | 1 n | 1.91357 | 1.01262 321 11 h | 2 n | 1.91357 | 1.01262 322 12 h | 3 n | 1.91357 | 1.01262 323 ------------------------------------------------------------------------------ 324 number of included internuclear distances: 9 325 ============================================================================== 326 327 328 329 ============================================================================== 330 internuclear angles 331 ------------------------------------------------------------------------------ 332 center 1 | center 2 | center 3 | degrees 333 ------------------------------------------------------------------------------ 334 4 h | 1 n | 7 h | 107.25 335 4 h | 1 n | 10 h | 107.25 336 7 h | 1 n | 10 h | 106.36 337 5 h | 2 n | 8 h | 107.25 338 5 h | 2 n | 11 h | 107.25 339 8 h | 2 n | 11 h | 106.36 340 6 h | 3 n | 9 h | 107.25 341 6 h | 3 n | 12 h | 107.25 342 9 h | 3 n | 12 h | 106.36 343 ------------------------------------------------------------------------------ 344 number of included internuclear angles: 9 345 ============================================================================== 346 347 348 349 Basis "ao basis" -> "" (spherical) 350 ----- 351 n (Nitrogen) 352 ------------ 353 Exponent Coefficients 354 -------------- --------------------------------------------------------- 355 1 S 1.14200000E+04 0.000523 356 1 S 1.71200000E+03 0.004045 357 1 S 3.89300000E+02 0.020775 358 1 S 1.10000000E+02 0.080727 359 1 S 3.55700000E+01 0.233074 360 1 S 1.25400000E+01 0.433501 361 1 S 4.64400000E+00 0.347472 362 1 S 5.11800000E-01 -0.008508 363 364 2 S 1.14200000E+04 -0.000115 365 2 S 1.71200000E+03 -0.000895 366 2 S 3.89300000E+02 -0.004624 367 2 S 1.10000000E+02 -0.018528 368 2 S 3.55700000E+01 -0.057339 369 2 S 1.25400000E+01 -0.132076 370 2 S 4.64400000E+00 -0.172510 371 2 S 5.11800000E-01 0.599944 372 373 3 S 1.29300000E+00 1.000000 374 375 4 S 1.78700000E-01 1.000000 376 377 5 S 5.76000000E-02 1.000000 378 379 6 P 2.66300000E+01 0.014670 380 6 P 5.94800000E+00 0.091764 381 6 P 1.74200000E+00 0.298683 382 383 7 P 5.55000000E-01 1.000000 384 385 8 P 1.72500000E-01 1.000000 386 387 9 P 4.91000000E-02 1.000000 388 389 10 D 1.65400000E+00 1.000000 390 391 11 D 4.69000000E-01 1.000000 392 393 12 D 1.51000000E-01 1.000000 394 395 13 F 1.09300000E+00 1.000000 396 397 14 F 3.64000000E-01 1.000000 398 399 h (Hydrogen) 400 ------------ 401 Exponent Coefficients 402 -------------- --------------------------------------------------------- 403 1 S 3.38700000E+01 0.006068 404 1 S 5.09500000E+00 0.045308 405 1 S 1.15900000E+00 0.202822 406 407 2 S 3.25800000E-01 1.000000 408 409 3 S 1.02700000E-01 1.000000 410 411 4 S 2.52600000E-02 1.000000 412 413 5 P 1.40700000E+00 1.000000 414 415 6 P 3.88000000E-01 1.000000 416 417 7 P 1.02000000E-01 1.000000 418 419 8 D 1.05700000E+00 1.000000 420 421 9 D 2.47000000E-01 1.000000 422 423 424 425 Summary of "ao basis" -> "" (spherical) 426 ------------------------------------------------------------------------------ 427 Tag Description Shells Functions and Types 428 ---------------- ------------------------------ ------ --------------------- 429 n aug-cc-pvtz 14 46 5s4p3d2f 430 h aug-cc-pvtz 9 23 4s3p2d 431 432 433 NWChem SCF Module 434 ----------------- 435 436 437 Gradient calculation for (NH3)3 MP2/aug-cc-pVTZ 438 439 440 441 ao basis = "ao basis" 442 functions = 345 443 atoms = 12 444 closed shells = 15 445 open shells = 0 446 charge = 0.00 447 wavefunction = RHF 448 input vectors = atomic 449 output vectors = /scratch/trimer.movecs 450 use symmetry = T 451 symmetry adapt = T 452 453 454 Summary of "ao basis" -> "ao basis" (spherical) 455 ------------------------------------------------------------------------------ 456 Tag Description Shells Functions and Types 457 ---------------- ------------------------------ ------ --------------------- 458 n aug-cc-pvtz 14 46 5s4p3d2f 459 h aug-cc-pvtz 9 23 4s3p2d 460 461 462 Symmetry analysis of basis 463 -------------------------- 464 465 a 115 466 e+ 115 467 e- 115 468 469 470 Forming initial guess at 14.9s 471 472 473 Superposition of Atomic Density Guess 474 ------------------------------------- 475 476 Sum of atomic energies: -167.42891141 477 478 Non-variational initial energy 479 ------------------------------ 480 481 Total energy = -168.736518 482 1-e energy = -392.350856 483 2-e energy = 138.866871 484 HOMO = -0.368312 485 LUMO = 0.001027 486 487 488 Symmetry analysis of molecular orbitals - initial 489 ------------------------------------------------- 490 491 Numbering of irreducible representations: 492 493 1 a 2 e+ 3 e- 494 495 Orbital symmetries: 496 497 1 a 2 e+ 3 e+ 4 a 5 e+ 498 6 e+ 7 a 8 a 9 e+ 10 e+ 499 11 e+ 12 e+ 13 e+ 14 e+ 15 a 500 16 a 17 e+ 18 e+ 19 a 20 e+ 501 21 e+ 22 e+ 23 e+ 24 a 25 a 502 503 504 Starting SCF solution at 16.5s 505 506 507 508 ---------------------------------------------- 509 Quadratically convergent ROHF 510 511 Convergence threshold : 1.000E-08 512 Maximum no. of iterations : 30 513 Final Fock-matrix accuracy: 1.000E-10 514 ---------------------------------------------- 515 516 517 iter energy gnorm gmax time 518 ----- ------------------- --------- --------- -------- 519 1 -168.5988807809 1.10D+00 1.54D-01 4.8 520 2 -168.6617739905 2.87D-01 3.65D-02 5.8 521 3 -168.6686386191 1.85D-02 2.13D-03 7.0 522 4 -168.6686826077 1.30D-04 1.94D-05 8.6 523 5 -168.6686826106 5.82D-09 1.19D-09 11.6 524 525 526 Final RHF results 527 ------------------ 528 529 Total SCF energy = -168.668682610619 530 One-electron energy = -397.020618020316 531 Two-electron energy = 143.604469065549 532 Nuclear repulsion energy = 84.747466344148 533 534 Time for solution = 7.3s 535 536 537 538 Symmetry analysis of molecular orbitals - final 539 ----------------------------------------------- 540 541 Numbering of irreducible representations: 542 543 1 a 2 e+ 3 e- 544 545 Orbital symmetries: 546 547 1 e+ 2 e+ 3 a 4 a 5 e+ 548 6 e+ 7 a 8 a 9 e+ 10 e+ 549 11 e+ 12 e+ 13 e+ 14 e+ 15 a 550 16 a 17 a 18 e+ 19 e+ 20 e+ 551 21 e+ 22 e+ 23 e+ 24 a 25 a 552 553 Final eigenvalues 554 ----------------- 555 556 1 557 1 -15.5249 558 2 -15.5249 559 3 -15.5249 560 4 -1.1353 561 5 -1.1238 562 6 -1.1238 563 7 -0.6369 564 8 -0.6179 565 9 -0.6140 566 10 -0.6140 567 11 -0.6053 568 12 -0.6053 569 13 -0.4238 570 14 -0.4238 571 15 -0.4073 572 16 0.0281 573 17 0.0437 574 18 0.0440 575 19 0.0440 576 20 0.0622 577 21 0.0622 578 22 0.0689 579 23 0.0689 580 24 0.0845 581 25 0.1405 582 583 ROHF Final Molecular Orbital Analysis 584 ------------------------------------- 585 586 Vector 4 Occ=2.000000D+00 E=-1.135268D+00 Symmetry=a 587 MO Center= 8.3D-17, 1.1D-16, 9.2D-14, r^2= 4.3D+00 588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 589 ----- ------------ --------------- ----- ------------ --------------- 590 2 0.271121 1 N s 48 0.271121 2 N s 591 94 0.271121 3 N s 4 0.166937 1 N s 592 50 0.166937 2 N s 96 0.166937 3 N s 593 594 Vector 5 Occ=2.000000D+00 E=-1.123843D+00 Symmetry=e+ 595 MO Center= -6.6D-01, -7.0D-01, -5.6D-14, r^2= 3.5D+00 596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 597 ----- ------------ --------------- ----- ------------ --------------- 598 48 0.386575 2 N s 2 -0.228730 1 N s 599 50 0.212515 2 N s 94 -0.157845 3 N s 600 601 Vector 6 Occ=2.000000D+00 E=-1.123843D+00 Symmetry=e+ 602 MO Center= 6.6D-01, 7.0D-01, -5.7D-14, r^2= 3.5D+00 603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 604 ----- ------------ --------------- ----- ------------ --------------- 605 94 0.355246 3 N s 2 -0.314321 1 N s 606 96 0.193805 3 N s 4 -0.174281 1 N s 607 608 Vector 7 Occ=2.000000D+00 E=-6.369198D-01 Symmetry=a 609 MO Center= -1.4D-16, -1.1D-16, 7.1D-12, r^2= 4.0D+00 610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 611 ----- ------------ --------------- ----- ------------ --------------- 612 56 0.172779 2 N py 101 -0.164703 3 N px 613 614 Vector 8 Occ=2.000000D+00 E=-6.179133D-01 Symmetry=a 615 MO Center= -2.2D-16, 1.9D-16, -7.1D-12, r^2= 5.2D+00 616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 617 ----- ------------ --------------- ----- ------------ --------------- 618 11 0.174978 1 N pz 57 0.174978 2 N pz 619 103 0.174978 3 N pz 620 621 Vector 9 Occ=2.000000D+00 E=-6.139777D-01 Symmetry=e+ 622 MO Center= 6.6D-01, -8.0D-01, -6.9D-12, r^2= 4.2D+00 623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 624 ----- ------------ --------------- ----- ------------ --------------- 625 103 -0.224871 3 N pz 57 0.206255 2 N pz 626 100 -0.186265 3 N pz 54 0.171038 2 N pz 627 255 -0.163842 9 H s 324 0.163842 12 H s 628 232 0.150905 8 H s 301 -0.150905 11 H s 629 630 Vector 10 Occ=2.000000D+00 E=-6.139777D-01 Symmetry=e+ 631 MO Center= -6.6D-01, 8.0D-01, -7.0D-12, r^2= 4.2D+00 632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 633 ----- ------------ --------------- ----- ------------ --------------- 634 11 0.248911 1 N pz 8 0.206289 1 N pz 635 209 0.181719 7 H s 278 -0.181719 10 H s 636 637 Vector 11 Occ=2.000000D+00 E=-6.052502D-01 Symmetry=e+ 638 MO Center= 3.0D-01, -7.9D-01, 7.0D-12, r^2= 3.3D+00 639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 640 ----- ------------ --------------- ----- ------------ --------------- 641 56 0.226750 2 N py 101 0.190466 3 N px 642 53 0.185276 2 N py 163 0.183322 5 H s 643 186 -0.171234 6 H s 98 0.156647 3 N px 644 645 Vector 12 Occ=2.000000D+00 E=-6.052502D-01 Symmetry=e+ 646 MO Center= -3.0D-01, 7.9D-01, 7.1D-12, r^2= 3.3D+00 647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 648 ----- ------------ --------------- ----- ------------ --------------- 649 9 0.227398 1 N px 140 0.204703 4 H s 650 6 0.186202 1 N px 651 652 Vector 13 Occ=2.000000D+00 E=-4.237814D-01 Symmetry=e+ 653 MO Center= 4.9D-01, -7.2D-01, 4.5D-13, r^2= 3.4D+00 654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 655 ----- ------------ --------------- ----- ------------ --------------- 656 55 0.269706 2 N px 50 0.228620 2 N s 657 52 0.211084 2 N px 96 -0.206202 3 N s 658 102 -0.203877 3 N py 58 0.192362 2 N px 659 101 0.162461 3 N px 99 -0.158303 3 N py 660 105 -0.150660 3 N py 661 662 Vector 14 Occ=2.000000D+00 E=-4.237814D-01 Symmetry=e+ 663 MO Center= -4.9D-01, 7.2D-01, 4.5D-13, r^2= 3.4D+00 664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 665 ----- ------------ --------------- ----- ------------ --------------- 666 10 -0.272801 1 N py 4 0.251044 1 N s 667 7 -0.213746 1 N py 13 -0.196057 1 N py 668 102 -0.156271 3 N py 669 670 Vector 15 Occ=2.000000D+00 E=-4.072531D-01 Symmetry=a 671 MO Center= 9.2D-15, -8.4D-15, -6.6D-13, r^2= 4.2D+00 672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 673 ----- ------------ --------------- ----- ------------ --------------- 674 55 0.223392 2 N px 102 0.215397 3 N py 675 4 0.182495 1 N s 50 0.182495 2 N s 676 96 0.182495 3 N s 52 0.174719 2 N px 677 10 -0.171530 1 N py 99 0.169186 3 N py 678 58 0.157805 2 N px 679 680 Vector 16 Occ=0.000000D+00 E= 2.810149D-02 Symmetry=a 681 MO Center= 2.9D-15, -1.5D-15, 8.9D-12, r^2= 2.8D+01 682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 683 ----- ------------ --------------- ----- ------------ --------------- 684 142 1.385747 4 H s 165 1.385747 5 H s 685 188 1.385747 6 H s 211 -1.167526 7 H s 686 234 -1.167526 8 H s 257 -1.167526 9 H s 687 280 -1.167526 10 H s 303 -1.167526 11 H s 688 326 -1.167526 12 H s 5 1.106442 1 N s 689 690 Vector 17 Occ=0.000000D+00 E= 4.369511D-02 Symmetry=a 691 MO Center= 2.2D-16, -3.4D-15, 2.6D-11, r^2= 2.8D+01 692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 693 ----- ------------ --------------- ----- ------------ --------------- 694 211 1.788937 7 H s 234 1.788937 8 H s 695 257 1.788937 9 H s 280 -1.788937 10 H s 696 303 -1.788937 11 H s 326 -1.788937 12 H s 697 17 -0.821688 1 N pz 63 -0.821688 2 N pz 698 109 -0.821688 3 N pz 210 0.486970 7 H s 699 700 Vector 18 Occ=0.000000D+00 E= 4.401091D-02 Symmetry=e+ 701 MO Center= -1.8D-01, -1.7D+00, -5.7D-11, r^2= 2.8D+01 702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 703 ----- ------------ --------------- ----- ------------ --------------- 704 51 2.380512 2 N s 234 -1.560489 8 H s 705 303 -1.560489 11 H s 97 -1.281073 3 N s 706 5 -1.099439 1 N s 257 1.086372 9 H s 707 326 1.086372 12 H s 165 1.069446 5 H s 708 233 -1.032489 8 H s 302 -1.032489 11 H s 709 710 Vector 19 Occ=0.000000D+00 E= 4.401091D-02 Symmetry=e+ 711 MO Center= 1.8D-01, 1.7D+00, -5.7D-11, r^2= 2.8D+01 712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 713 ----- ------------ --------------- ----- ------------ --------------- 714 5 2.114017 1 N s 97 -2.009151 3 N s 715 211 -1.528166 7 H s 280 -1.528166 10 H s 716 257 1.174680 9 H s 326 1.174680 12 H s 717 142 1.107474 4 H s 210 -0.920414 7 H s 718 279 -0.920414 10 H s 4 0.907265 1 N s 719 720 Vector 20 Occ=0.000000D+00 E= 6.221617D-02 Symmetry=e+ 721 MO Center= 1.1D+00, -9.6D-01, -9.1D-11, r^2= 3.1D+01 722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 723 ----- ------------ --------------- ----- ------------ --------------- 724 257 3.984850 9 H s 326 -3.984850 12 H s 725 234 -3.156640 8 H s 303 3.156640 11 H s 726 109 -1.703694 3 N pz 63 1.294623 2 N pz 727 256 1.163043 9 H s 325 -1.163043 12 H s 728 211 -0.828211 7 H s 280 0.828211 10 H s 729 730 Vector 21 Occ=0.000000D+00 E= 6.221617D-02 Symmetry=e+ 731 MO Center= -1.1D+00, 9.6D-01, -9.2D-11, r^2= 3.1D+01 732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 733 ----- ------------ --------------- ----- ------------ --------------- 734 211 4.123141 7 H s 280 -4.123141 10 H s 735 234 -2.778822 8 H s 303 2.778822 11 H s 736 17 -1.731079 1 N pz 257 -1.344319 9 H s 737 326 1.344319 12 H s 63 1.219805 2 N pz 738 210 1.080203 7 H s 279 -1.080203 10 H s 739 740 Vector 22 Occ=0.000000D+00 E= 6.888638D-02 Symmetry=e+ 741 MO Center= 1.1D+00, 6.8D-01, 5.3D-11, r^2= 2.8D+01 742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 743 ----- ------------ --------------- ----- ------------ --------------- 744 142 10.034045 4 H s 188 -7.024288 6 H s 745 165 -3.009757 5 H s 5 -2.828885 1 N s 746 211 -2.265280 7 H s 280 -2.265280 10 H s 747 141 1.692612 4 H s 234 1.688748 8 H s 748 303 1.688748 11 H s 108 -1.662449 3 N py 749 750 Vector 23 Occ=0.000000D+00 E= 6.888638D-02 Symmetry=e+ 751 MO Center= -1.1D+00, -6.8D-01, 5.3D-11, r^2= 2.8D+01 752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 753 ----- ------------ --------------- ----- ------------ --------------- 754 165 9.848633 5 H s 188 -7.530842 6 H s 755 97 2.565440 3 N s 51 -2.334332 2 N s 756 142 -2.317791 4 H s 257 2.282859 9 H s 757 326 2.282859 12 H s 164 1.817929 5 H s 758 234 -1.640722 8 H s 303 -1.640722 11 H s 759 760 Vector 24 Occ=0.000000D+00 E= 8.451259D-02 Symmetry=a 761 MO Center= -8.3D-14, 1.3D-13, 4.2D-11, r^2= 2.8D+01 762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 763 ----- ------------ --------------- ----- ------------ --------------- 764 142 5.317610 4 H s 165 5.317610 5 H s 765 188 5.317610 6 H s 5 -2.596325 1 N s 766 51 -2.596325 2 N s 97 -2.596325 3 N s 767 211 -2.295050 7 H s 234 -2.295050 8 H s 768 257 -2.295050 9 H s 280 -2.295050 10 H s 769 770 Vector 25 Occ=0.000000D+00 E= 1.404818D-01 Symmetry=a 771 MO Center= -1.1D-15, 1.3D-14, 2.5D-10, r^2= 2.2D+01 772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 773 ----- ------------ --------------- ----- ------------ --------------- 774 5 4.190442 1 N s 51 4.190442 2 N s 775 97 4.190442 3 N s 16 1.862118 1 N py 776 107 1.812888 3 N px 210 -1.642847 7 H s 777 233 -1.642847 8 H s 256 -1.642847 9 H s 778 279 -1.642847 10 H s 302 -1.642847 11 H s 779 780 Vector 26 Occ=0.000000D+00 E= 1.546237D-01 Symmetry=a 781 MO Center= 1.2D-14, 5.2D-15, -3.9D-10, r^2= 1.7D+01 782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 783 ----- ------------ --------------- ----- ------------ --------------- 784 17 2.097888 1 N pz 63 2.097888 2 N pz 785 109 2.097888 3 N pz 211 -1.809830 7 H s 786 234 -1.809830 8 H s 257 -1.809830 9 H s 787 280 1.809830 10 H s 303 1.809830 11 H s 788 326 1.809830 12 H s 210 -0.964054 7 H s 789 790 Vector 27 Occ=0.000000D+00 E= 1.552780D-01 Symmetry=e+ 791 MO Center= 3.7D-01, 1.2D+00, -3.3D-10, r^2= 2.4D+01 792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 793 ----- ------------ --------------- ----- ------------ --------------- 794 107 4.496140 3 N px 16 -3.847926 1 N py 795 15 3.093551 1 N px 211 1.721153 7 H s 796 280 1.721153 10 H s 257 -1.454885 9 H s 797 326 -1.454885 12 H s 61 1.209921 2 N px 798 195 -1.208255 6 H px 62 -1.140842 2 N py 799 800 Vector 28 Occ=0.000000D+00 E= 1.552780D-01 Symmetry=e+ 801 MO Center= -3.7D-01, -1.2D+00, -3.3D-10, r^2= 2.4D+01 802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 803 ----- ------------ --------------- ----- ------------ --------------- 804 62 4.656487 2 N py 107 3.038141 3 N px 805 16 2.772857 1 N py 61 2.760412 2 N px 806 234 1.833687 8 H s 303 1.833687 11 H s 807 108 1.370268 3 N py 59 1.158416 2 N py 808 257 -1.147438 9 H s 326 -1.147438 12 H s 809 810 Vector 29 Occ=0.000000D+00 E= 1.588110D-01 Symmetry=a 811 MO Center= 2.7D-14, 3.5D-14, 5.9D-11, r^2= 2.1D+01 812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 813 ----- ------------ --------------- ----- ------------ --------------- 814 108 2.731706 3 N py 141 2.646093 4 H s 815 164 2.646093 5 H s 187 2.646093 6 H s 816 15 -2.427302 1 N px 61 2.304152 2 N px 817 173 -1.633098 5 H py 62 -1.472504 2 N py 818 149 -1.462461 4 H px 195 1.366148 6 H px 819 820 Vector 30 Occ=0.000000D+00 E= 1.828267D-01 Symmetry=e+ 821 MO Center= -6.7D-01, -2.6D-02, 2.3D-09, r^2= 1.8D+01 822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 823 ----- ------------ --------------- ----- ------------ --------------- 824 51 9.211576 2 N s 5 -6.645586 1 N s 825 142 -4.351466 4 H s 188 3.615962 6 H s 826 16 3.450250 1 N py 62 3.352533 2 N py 827 210 3.068460 7 H s 279 3.068460 10 H s 828 108 2.981276 3 N py 233 -2.965073 8 H s 829 830 Vector 31 Occ=0.000000D+00 E= 1.828267D-01 Symmetry=e+ 831 MO Center= 6.7D-01, 2.6D-02, 2.3D-09, r^2= 1.8D+01 832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 833 ----- ------------ --------------- ----- ------------ --------------- 834 97 9.155137 3 N s 5 -6.799780 1 N s 835 165 -4.599997 5 H s 107 -3.541430 3 N px 836 256 -3.483462 9 H s 325 -3.483462 12 H s 837 61 -3.170173 2 N px 15 -3.072456 1 N px 838 188 2.936964 6 H s 96 2.698428 3 N s 839 840 Vector 32 Occ=0.000000D+00 E= 1.851499D-01 Symmetry=e+ 841 MO Center= -1.0D-01, 7.4D-01, -1.7D-09, r^2= 2.1D+01 842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 843 ----- ------------ --------------- ----- ------------ --------------- 844 17 4.513710 1 N pz 211 -3.833010 7 H s 845 280 3.833010 10 H s 109 -3.436605 3 N pz 846 257 3.132450 9 H s 326 -3.132450 12 H s 847 210 -3.016901 7 H s 279 3.016901 10 H s 848 256 1.917937 9 H s 325 -1.917937 12 H s 849 850 Vector 33 Occ=0.000000D+00 E= 1.851499D-01 Symmetry=e+ 851 MO Center= 1.0D-01, -7.4D-01, -1.6D-09, r^2= 2.1D+01 852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 853 ----- ------------ --------------- ----- ------------ --------------- 854 63 4.590117 2 N pz 234 -4.021510 8 H s 855 303 4.021510 11 H s 109 -3.227859 3 N pz 856 233 -2.849130 8 H s 302 2.849130 11 H s 857 257 2.617458 9 H s 326 -2.617458 12 H s 858 256 2.376296 9 H s 325 -2.376296 12 H s 859 860 Vector 34 Occ=0.000000D+00 E= 1.894435D-01 Symmetry=a 861 MO Center= -6.1D-14, -4.7D-14, 1.5D-10, r^2= 1.6D+01 862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 863 ----- ------------ --------------- ----- ------------ --------------- 864 142 4.319520 4 H s 165 4.319520 5 H s 865 188 4.319520 6 H s 5 -3.788322 1 N s 866 51 -3.788322 2 N s 97 -3.788322 3 N s 867 107 2.339322 3 N px 16 2.070751 1 N py 868 62 -1.981073 2 N py 141 1.655163 4 H s 869 870 Vector 35 Occ=0.000000D+00 E= 1.999824D-01 Symmetry=e+ 871 MO Center= -5.1D-01, 6.5D-01, 1.0D-10, r^2= 2.0D+01 872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 873 ----- ------------ --------------- ----- ------------ --------------- 874 142 9.442283 4 H s 165 -8.912438 5 H s 875 51 6.022132 2 N s 141 3.987706 4 H s 876 5 -3.566591 1 N s 15 -3.430892 1 N px 877 62 3.447682 2 N py 97 -2.455541 3 N s 878 107 2.363484 3 N px 234 2.293171 8 H s 879 880 Vector 36 Occ=0.000000D+00 E= 1.999824D-01 Symmetry=e+ 881 MO Center= 5.1D-01, -6.5D-01, 1.0D-10, r^2= 2.0D+01 882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 883 ----- ------------ --------------- ----- ------------ --------------- 884 188 10.597103 6 H s 165 -5.757411 5 H s 885 97 -5.536052 3 N s 5 4.894586 1 N s 886 142 -4.839692 4 H s 164 -3.553370 5 H s 887 187 3.353539 6 H s 61 -3.243087 2 N px 888 108 2.938899 3 N py 16 -2.855477 1 N py 889 890 Vector 37 Occ=0.000000D+00 E= 2.218678D-01 Symmetry=a 891 MO Center= 4.4D-14, 3.3D-15, 2.1D-10, r^2= 1.6D+01 892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 893 ----- ------------ --------------- ----- ------------ --------------- 894 210 2.277593 7 H s 233 2.277593 8 H s 895 256 2.277593 9 H s 279 -2.277593 10 H s 896 302 -2.277593 11 H s 325 -2.277593 12 H s 897 264 -1.165985 9 H px 333 1.165985 12 H px 898 219 -1.045871 7 H py 288 1.045871 10 H py 899 900 Vector 38 Occ=0.000000D+00 E= 2.289987D-01 Symmetry=e+ 901 MO Center= -1.2D-01, 3.6D-01, -2.9D-10, r^2= 1.4D+01 902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 903 ----- ------------ --------------- ----- ------------ --------------- 904 210 1.621848 7 H s 279 -1.621848 10 H s 905 256 -1.373443 9 H s 325 1.373443 12 H s 906 219 -1.071186 7 H py 288 1.071186 10 H py 907 220 -1.003438 7 H pz 289 -1.003438 10 H pz 908 266 0.916088 9 H pz 335 0.916088 12 H pz 909 910 Vector 39 Occ=0.000000D+00 E= 2.289987D-01 Symmetry=e+ 911 MO Center= 1.2D-01, -3.6D-01, -2.9D-10, r^2= 1.4D+01 912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 913 ----- ------------ --------------- ----- ------------ --------------- 914 233 1.729332 8 H s 302 -1.729332 11 H s 915 243 -1.108239 8 H pz 312 -1.108239 11 H pz 916 256 -1.079791 9 H s 325 1.079791 12 H s 917 265 -1.045635 9 H py 334 1.045635 12 H py 918 241 0.977493 8 H px 310 -0.977493 11 H px 919 920 Vector 40 Occ=0.000000D+00 E= 2.546144D-01 Symmetry=a 921 MO Center= 5.0D-14, 3.5D-14, -3.2D-11, r^2= 1.6D+01 922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 923 ----- ------------ --------------- ----- ------------ --------------- 924 141 4.079054 4 H s 164 4.079054 5 H s 925 187 4.079054 6 H s 142 3.263010 4 H s 926 165 3.263010 5 H s 188 3.263010 6 H s 927 5 -2.790087 1 N s 51 -2.790087 2 N s 928 97 -2.790087 3 N s 149 -1.519263 4 H px 929 930 Vector 41 Occ=0.000000D+00 E= 2.869186D-01 Symmetry=e+ 931 MO Center= 7.0D-02, 3.1D-01, -1.3D-10, r^2= 1.4D+01 932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 933 ----- ------------ --------------- ----- ------------ --------------- 934 5 6.152175 1 N s 141 -5.852679 4 H s 935 187 4.938660 6 H s 97 -3.674335 3 N s 936 51 -2.477841 2 N s 149 2.179579 4 H px 937 196 2.027559 6 H py 4 1.408778 1 N s 938 16 -1.196964 1 N py 220 -1.142407 7 H pz 939 940 Vector 42 Occ=0.000000D+00 E= 2.869186D-01 Symmetry=e+ 941 MO Center= -7.0D-02, -3.1D-01, -1.3D-10, r^2= 1.4D+01 942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 943 ----- ------------ --------------- ----- ------------ --------------- 944 164 -6.230382 5 H s 51 5.673338 2 N s 945 97 -4.982542 3 N s 187 3.906755 6 H s 946 141 2.323627 4 H s 173 1.793118 5 H py 947 172 -1.537566 5 H px 195 1.271153 6 H px 948 50 1.259560 2 N s 107 1.248810 3 N px 949 950 Vector 43 Occ=0.000000D+00 E= 3.022491D-01 Symmetry=a 951 MO Center= 5.3D-15, -2.3D-15, 1.2D-10, r^2= 1.5D+01 952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 953 ----- ------------ --------------- ----- ------------ --------------- 954 265 -1.332220 9 H py 334 1.332220 12 H py 955 218 1.228461 7 H px 287 -1.228461 10 H px 956 241 -1.079012 8 H px 310 1.079012 11 H px 957 242 0.795536 8 H py 311 -0.795536 11 H py 958 121 0.747943 3 N d -1 77 -0.705445 2 N d 1 959 960 Vector 44 Occ=0.000000D+00 E= 3.212698D-01 Symmetry=e+ 961 MO Center= -6.2D-01, -2.1D-01, -6.6D-10, r^2= 1.5D+01 962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 963 ----- ------------ --------------- ----- ------------ --------------- 964 210 2.610979 7 H s 279 -2.610979 10 H s 965 233 -2.470137 8 H s 302 2.470137 11 H s 966 17 -1.486879 1 N pz 242 1.432700 8 H py 967 311 -1.432700 11 H py 63 1.318743 2 N pz 968 265 1.073676 9 H py 334 -1.073676 12 H py 969 970 Vector 45 Occ=0.000000D+00 E= 3.212698D-01 Symmetry=e+ 971 MO Center= 6.2D-01, 2.1D-01, -6.5D-10, r^2= 1.5D+01 972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 973 ----- ------------ --------------- ----- ------------ --------------- 974 256 2.933584 9 H s 325 -2.933583 12 H s 975 109 -1.619827 3 N pz 233 -1.588764 8 H s 976 302 1.588764 11 H s 210 -1.344819 7 H s 977 279 1.344819 10 H s 218 1.317123 7 H px 978 287 -1.317123 10 H px 264 1.304831 9 H px 979 980 Vector 46 Occ=0.000000D+00 E= 3.406927D-01 Symmetry=a 981 MO Center= -1.3D-14, 4.6D-16, 8.5D-11, r^2= 1.2D+01 982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 983 ----- ------------ --------------- ----- ------------ --------------- 984 4 1.790336 1 N s 50 1.790336 2 N s 985 96 1.790336 3 N s 107 1.555748 3 N px 986 16 1.345714 1 N py 62 -1.348920 2 N py 987 5 1.291178 1 N s 51 1.291178 2 N s 988 97 1.291178 3 N s 220 1.017200 7 H pz 989 990 Vector 47 Occ=0.000000D+00 E= 3.653289D-01 Symmetry=e+ 991 MO Center= -1.3D+00, -4.2D-01, 5.0D-10, r^2= 1.5D+01 992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 993 ----- ------------ --------------- ----- ------------ --------------- 994 62 6.420785 2 N py 51 5.340513 2 N s 995 5 -5.249279 1 N s 164 4.899787 5 H s 996 16 4.685437 1 N py 141 -3.903200 4 H s 997 15 -3.490125 1 N px 242 -3.152197 8 H py 998 311 -3.152197 11 H py 210 3.069803 7 H s 999 1000 Vector 48 Occ=0.000000D+00 E= 3.653289D-01 Symmetry=e+ 1001 MO Center= 1.3D+00, 4.2D-01, 5.0D-10, r^2= 1.5D+01 1002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1003 ----- ------------ --------------- ----- ------------ --------------- 1004 107 7.066002 3 N px 97 -6.114020 3 N s 1005 187 -5.082407 6 H s 264 -3.420948 9 H px 1006 333 -3.420948 12 H px 15 3.395002 1 N px 1007 141 3.404274 4 H s 5 3.136020 1 N s 1008 256 3.120932 9 H s 325 3.120932 12 H s 1009 1010 Vector 49 Occ=0.000000D+00 E= 3.700831D-01 Symmetry=a 1011 MO Center= 1.0D-14, -9.6D-15, 1.2D-10, r^2= 1.0D+01 1012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1013 ----- ------------ --------------- ----- ------------ --------------- 1014 210 3.562095 7 H s 233 3.562095 8 H s 1015 256 3.562095 9 H s 279 -3.562095 10 H s 1016 302 -3.562095 11 H s 325 -3.562095 12 H s 1017 151 -2.992761 4 H pz 174 -2.992761 5 H pz 1018 197 -2.992761 6 H pz 17 2.284055 1 N pz 1019 1020 Vector 50 Occ=0.000000D+00 E= 3.786725D-01 Symmetry=e+ 1021 MO Center= 1.3D-02, 5.0D-01, -2.9D-10, r^2= 1.4D+01 1022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1023 ----- ------------ --------------- ----- ------------ --------------- 1024 51 11.256530 2 N s 97 -8.210958 3 N s 1025 164 -4.756586 5 H s 16 3.941539 1 N py 1026 187 3.550901 6 H s 5 -3.045572 1 N s 1027 233 -2.902374 8 H s 302 -2.902374 11 H s 1028 62 2.615918 2 N py 50 2.520237 2 N s 1029 1030 Vector 51 Occ=0.000000D+00 E= 3.786725D-01 Symmetry=e+ 1031 MO Center= -1.3D-02, -5.0D-01, -2.9D-10, r^2= 1.4D+01 1032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1033 ----- ------------ --------------- ----- ------------ --------------- 1034 5 11.239560 1 N s 97 -8.257323 3 N s 1035 141 -4.796330 4 H s 107 3.715285 3 N px 1036 187 3.442318 6 H s 61 3.068426 2 N px 1037 51 -2.982237 2 N s 256 2.682487 9 H s 1038 325 2.682487 12 H s 173 -2.418657 5 H py 1039 1040 Vector 52 Occ=0.000000D+00 E= 3.845936D-01 Symmetry=a 1041 MO Center= -8.8D-13, -3.1D-13, 1.5D-10, r^2= 1.4D+01 1042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1043 ----- ------------ --------------- ----- ------------ --------------- 1044 5 5.772269 1 N s 51 5.772269 2 N s 1045 97 5.772269 3 N s 141 -2.500775 4 H s 1046 164 -2.500775 5 H s 187 -2.500775 6 H s 1047 210 -2.302038 7 H s 233 -2.302038 8 H s 1048 256 -2.302038 9 H s 279 -2.302038 10 H s 1049 1050 Vector 53 Occ=0.000000D+00 E= 3.960778D-01 Symmetry=a 1051 MO Center= 7.6D-14, -8.8D-15, 1.1D-10, r^2= 1.5D+01 1052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1053 ----- ------------ --------------- ----- ------------ --------------- 1054 108 -2.979782 3 N py 15 2.905732 1 N px 1055 61 -2.255402 2 N px 62 2.053093 2 N py 1056 12 1.887869 1 N px 265 1.737499 9 H py 1057 334 1.737499 12 H py 105 -1.655452 3 N py 1058 59 1.614433 2 N py 218 -1.617585 7 H px 1059 1060 Vector 54 Occ=0.000000D+00 E= 4.095587D-01 Symmetry=a 1061 MO Center= 7.3D-14, 5.8D-14, 1.9D-10, r^2= 1.6D+01 1062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1063 ----- ------------ --------------- ----- ------------ --------------- 1064 210 6.544594 7 H s 233 6.544594 8 H s 1065 256 6.544594 9 H s 279 -6.544594 10 H s 1066 302 -6.544594 11 H s 325 -6.544594 12 H s 1067 220 -3.710076 7 H pz 243 -3.710076 8 H pz 1068 266 -3.710076 9 H pz 289 -3.710076 10 H pz 1069 1070 Vector 55 Occ=0.000000D+00 E= 4.117605D-01 Symmetry=e+ 1071 MO Center= -4.3D-01, 1.1D+00, 9.5D-10, r^2= 1.6D+01 1072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1073 ----- ------------ --------------- ----- ------------ --------------- 1074 17 6.084209 1 N pz 220 -4.320374 7 H pz 1075 289 -4.320374 10 H pz 109 -3.894253 3 N pz 1076 266 3.001838 9 H pz 335 3.001838 12 H pz 1077 256 -2.676605 9 H s 325 2.676605 12 H s 1078 211 -2.535381 7 H s 280 2.535381 10 H s 1079 1080 Vector 56 Occ=0.000000D+00 E= 4.117605D-01 Symmetry=e+ 1081 MO Center= 4.3D-01, -1.1D+00, 9.5D-10, r^2= 1.6D+01 1082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1083 ----- ------------ --------------- ----- ------------ --------------- 1084 63 5.761068 2 N pz 109 -4.777091 3 N pz 1085 243 -4.227481 8 H pz 312 -4.227481 11 H pz 1086 266 3.255627 9 H pz 335 3.255627 12 H pz 1087 233 2.851624 8 H s 302 -2.851624 11 H s 1088 234 -2.456186 8 H s 303 2.456186 11 H s 1089 1090 Vector 57 Occ=0.000000D+00 E= 4.323741D-01 Symmetry=e+ 1091 MO Center= -6.5D-01, -1.6D-01, -2.2D-09, r^2= 1.3D+01 1092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1093 ----- ------------ --------------- ----- ------------ --------------- 1094 51 8.902239 2 N s 233 -8.609424 8 H s 1095 302 -8.609424 11 H s 210 6.874384 7 H s 1096 279 6.874384 10 H s 164 6.403939 5 H s 1097 173 -6.222778 5 H py 150 -4.568927 4 H py 1098 97 -4.497484 3 N s 5 -4.404755 1 N s 1099 1100 Vector 58 Occ=0.000000D+00 E= 4.323741D-01 Symmetry=e+ 1101 MO Center= 6.5D-01, 1.6D-01, -2.2D-09, r^2= 1.3D+01 1102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1103 ----- ------------ --------------- ----- ------------ --------------- 1104 256 8.939581 9 H s 325 8.939581 12 H s 1105 5 7.736333 1 N s 97 -7.682796 3 N s 1106 195 -6.500658 6 H px 210 -5.972379 7 H s 1107 279 -5.972379 10 H s 187 -5.797446 6 H s 1108 141 5.294501 4 H s 96 -4.785095 3 N s 1109 1110 Vector 59 Occ=0.000000D+00 E= 4.375802D-01 Symmetry=e+ 1111 MO Center= -7.5D-01, -6.3D-02, 2.1D-10, r^2= 1.3D+01 1112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1113 ----- ------------ --------------- ----- ------------ --------------- 1114 51 9.840158 2 N s 97 -6.904215 3 N s 1115 165 -5.835580 5 H s 187 5.826873 6 H s 1116 188 5.148738 6 H s 164 -4.707892 5 H s 1117 58 -3.550367 2 N px 50 3.481467 2 N s 1118 61 -3.299601 2 N px 96 -3.226794 3 N s 1119 1120 Vector 60 Occ=0.000000D+00 E= 4.375802D-01 Symmetry=e+ 1121 MO Center= 7.5D-01, 6.3D-02, 2.1D-10, r^2= 1.3D+01 1122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1123 ----- ------------ --------------- ----- ------------ --------------- 1124 5 9.667369 1 N s 97 -7.376285 3 N s 1125 142 -6.341799 4 H s 141 -6.082249 4 H s 1126 164 4.010191 5 H s 4 3.873017 1 N s 1127 188 3.765722 6 H s 108 3.536548 3 N py 1128 195 3.095629 6 H px 15 2.836435 1 N px 1129 1130 Vector 61 Occ=0.000000D+00 E= 4.439899D-01 Symmetry=a 1131 MO Center= 4.5D-13, -3.1D-13, -2.0D-09, r^2= 1.1D+01 1132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1133 ----- ------------ --------------- ----- ------------ --------------- 1134 5 4.965939 1 N s 51 4.965939 2 N s 1135 97 4.965939 3 N s 141 -3.273649 4 H s 1136 164 -3.273649 5 H s 187 -3.273649 6 H s 1137 107 -3.079295 3 N px 142 -3.063376 4 H s 1138 165 -3.063376 5 H s 188 -3.063376 6 H s 1139 1140 Vector 62 Occ=0.000000D+00 E= 4.528015D-01 Symmetry=e+ 1141 MO Center= 1.8D-01, -3.3D-01, 9.5D-10, r^2= 1.1D+01 1142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1143 ----- ------------ --------------- ----- ------------ --------------- 1144 210 4.038399 7 H s 279 -4.038399 10 H s 1145 197 -3.345657 6 H pz 233 -3.055630 8 H s 1146 302 3.055630 11 H s 17 -2.523328 1 N pz 1147 14 -2.351074 1 N pz 106 2.033804 3 N pz 1148 174 1.962846 5 H pz 109 1.877125 3 N pz 1149 1150 Vector 63 Occ=0.000000D+00 E= 4.528015D-01 Symmetry=e+ 1151 MO Center= -1.8D-01, 3.3D-01, 9.5D-10, r^2= 1.1D+01 1152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1153 ----- ------------ --------------- ----- ------------ --------------- 1154 256 4.095739 9 H s 325 -4.095739 12 H s 1155 151 3.064866 4 H pz 233 -2.898972 8 H s 1156 302 2.898972 11 H s 174 -2.729982 5 H pz 1157 60 2.531610 2 N pz 63 2.540602 2 N pz 1158 109 -1.829929 3 N pz 106 -1.540569 3 N pz 1159 1160 Vector 64 Occ=0.000000D+00 E= 4.569828D-01 Symmetry=a 1161 MO Center= 2.2D-13, 2.8D-14, 1.9D-09, r^2= 1.5D+01 1162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1163 ----- ------------ --------------- ----- ------------ --------------- 1164 210 7.456217 7 H s 233 7.456217 8 H s 1165 256 7.456217 9 H s 279 -7.456217 10 H s 1166 302 -7.456217 11 H s 325 -7.456217 12 H s 1167 14 -3.025592 1 N pz 60 -3.025592 2 N pz 1168 106 -3.025592 3 N pz 220 -1.994959 7 H pz 1169 1170 Vector 65 Occ=0.000000D+00 E= 4.747461D-01 Symmetry=e+ 1171 MO Center= 5.4D-02, 3.0D-01, 2.7D-09, r^2= 1.2D+01 1172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1173 ----- ------------ --------------- ----- ------------ --------------- 1174 173 5.954358 5 H py 96 -5.588386 3 N s 1175 51 5.371931 2 N s 142 4.376490 4 H s 1176 141 4.227357 4 H s 195 4.031278 6 H px 1177 4 3.919258 1 N s 164 -3.451993 5 H s 1178 210 -3.271213 7 H s 279 -3.271213 10 H s 1179 1180 Vector 66 Occ=0.000000D+00 E= 4.747461D-01 Symmetry=e+ 1181 MO Center= -5.4D-02, -3.0D-01, 2.7D-09, r^2= 1.2D+01 1182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1183 ----- ------------ --------------- ----- ------------ --------------- 1184 50 5.489241 2 N s 195 -5.210976 6 H px 1185 97 4.838200 3 N s 150 4.628421 4 H py 1186 5 -4.466258 1 N s 187 -4.433675 6 H s 1187 4 -4.190128 1 N s 149 -4.176693 4 H px 1188 188 -3.883444 6 H s 165 3.696860 5 H s 1189 1190 Vector 67 Occ=0.000000D+00 E= 4.895026D-01 Symmetry=e+ 1191 MO Center= 7.7D-01, 9.9D-01, -2.2D-09, r^2= 1.2D+01 1192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1193 ----- ------------ --------------- ----- ------------ --------------- 1194 256 9.463291 9 H s 325 -9.463291 12 H s 1195 210 -7.736053 7 H s 279 7.736053 10 H s 1196 266 -4.067930 9 H pz 335 -4.067930 12 H pz 1197 220 3.408757 7 H pz 289 3.408757 10 H pz 1198 14 2.587401 1 N pz 106 -2.557732 3 N pz 1199 1200 Vector 68 Occ=0.000000D+00 E= 4.895026D-01 Symmetry=e+ 1201 MO Center= -7.7D-01, -9.9D-01, -2.2D-09, r^2= 1.2D+01 1202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1203 ----- ------------ --------------- ----- ------------ --------------- 1204 233 9.930046 8 H s 302 -9.930046 11 H s 1205 210 -6.460856 7 H s 279 6.460856 10 H s 1206 243 -4.316667 8 H pz 312 -4.316667 11 H pz 1207 256 -3.469190 9 H s 325 3.469190 12 H s 1208 60 -2.970544 2 N pz 220 2.729194 7 H pz 1209 1210 Vector 69 Occ=0.000000D+00 E= 4.947562D-01 Symmetry=a 1211 MO Center= -1.4D-13, 2.2D-13, -5.7D-10, r^2= 1.2D+01 1212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1213 ----- ------------ --------------- ----- ------------ --------------- 1214 141 5.734934 4 H s 164 5.734934 5 H s 1215 187 5.734934 6 H s 210 -4.288871 7 H s 1216 233 -4.288871 8 H s 256 -4.288871 9 H s 1217 279 -4.288871 10 H s 302 -4.288871 11 H s 1218 325 -4.288871 12 H s 4 2.946799 1 N s 1219 1220 Vector 70 Occ=0.000000D+00 E= 5.265414D-01 Symmetry=e+ 1221 MO Center= -6.8D-01, 6.3D-02, 8.4D-11, r^2= 1.1D+01 1222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1223 ----- ------------ --------------- ----- ------------ --------------- 1224 141 9.086010 4 H s 187 -7.431106 6 H s 1225 173 -6.953365 5 H py 5 5.388839 1 N s 1226 195 -4.582509 6 H px 96 4.363453 3 N s 1227 165 -3.739378 5 H s 256 3.566761 9 H s 1228 325 3.566761 12 H s 97 -3.361344 3 N s 1229 1230 1231 center of mass 1232 -------------- 1233 x = 0.00000000 y = 0.00000000 z = 0.00000000 1234 1235 moments of inertia (a.u.) 1236 ------------------ 1237 338.664006756001 0.000000000000 0.000000000000 1238 0.000000000000 338.664006756001 0.000000000000 1239 0.000000000000 0.000000000000 648.948839849118 1240 1241 Mulliken analysis of the total density 1242 -------------------------------------- 1243 1244 Atom Charge Shell Charges 1245 ----------- ------ ------------------------------------------------------- 1246 1 N 7 7.60 1.95 0.92 0.20 0.59 0.06 0.99 1.82 0.97 0.05 0.01 0.02 0.01 0.00 0.00 1247 2 N 7 7.60 1.95 0.92 0.20 0.59 0.06 0.99 1.82 0.97 0.05 0.01 0.02 0.01 0.00 0.00 1248 3 N 7 7.60 1.95 0.92 0.20 0.59 0.06 0.99 1.82 0.97 0.05 0.01 0.02 0.01 0.00 0.00 1249 4 H 1 0.70 0.25 0.41 -0.03 -0.01 0.02 0.04 -0.01 0.00 0.02 1250 5 H 1 0.70 0.25 0.41 -0.03 -0.01 0.02 0.04 -0.01 0.00 0.02 1251 6 H 1 0.70 0.25 0.41 -0.03 -0.01 0.02 0.04 -0.01 0.00 0.02 1252 7 H 1 0.85 0.26 0.45 0.04 0.00 0.02 0.04 0.03 0.00 0.01 1253 8 H 1 0.85 0.26 0.45 0.04 0.00 0.02 0.04 0.03 0.00 0.01 1254 9 H 1 0.85 0.26 0.45 0.04 0.00 0.02 0.04 0.03 0.00 0.01 1255 10 H 1 0.85 0.26 0.45 0.04 0.00 0.02 0.04 0.03 0.00 0.01 1256 11 H 1 0.85 0.26 0.45 0.04 0.00 0.02 0.04 0.03 0.00 0.01 1257 12 H 1 0.85 0.26 0.45 0.04 0.00 0.02 0.04 0.03 0.00 0.01 1258 1259 Multipole analysis of the density wrt the origin 1260 ------------------------------------------------ 1261 1262 L x y z total open nuclear 1263 - - - - ----- ---- ------- 1264 0 0 0 0 -0.000000 0.000000 30.000000 1265 1266 1 1 0 0 -0.000000 0.000000 -0.000000 1267 1 0 1 0 -0.000000 0.000000 0.000000 1268 1 0 0 1 -0.000000 0.000000 0.000000 1269 1270 2 2 0 0 -14.592723 0.000000 198.340879 1271 2 1 1 0 0.000000 0.000000 -0.000000 1272 2 1 0 1 0.000000 0.000000 -0.000000 1273 2 0 2 0 -14.592723 0.000000 198.340879 1274 2 0 1 1 0.000000 0.000000 -0.000000 1275 2 0 0 2 -13.983089 0.000000 14.079415 1276 1277 NWChem MP2 Semi-direct Energy/Gradient Module 1278 --------------------------------------------- 1279 1280 1281 Gradient calculation for (NH3)3 MP2/aug-cc-pVTZ 1282 1283 1284 Basis functions = 345 1285 Molecular orbitals = 345 1286 Frozen core = 3 1287 Frozen virtuals = 0 1288 Active alpha occupied = 12 1289 Active beta occupied = 12 1290 Active alpha virtual = 330 1291 Active beta virtual = 330 1292 Use MO symmetry = F 1293 Use skeleton AO sym = T 1294 1295 AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 1296 1297 GA uses MA = F GA memory limited = T 1298 1299 Available: 1300 local mem= 1.31D+07 1301 global mem= 2.62D+07 1302 local disk= 0.00D+00 1303 1 passes of 12: 4594830 207025 4092002. 1304 1305 Semi-direct pass number 1 of 1 for RHF alpha+beta at 26.1s 1306 EAF : eaftypeinmb filesize 30 3. 1307Node 0 wrote 27.8 Mb in 0.0 s Agg I/O rate:592218.4 Mb/s 1308 Done moints_semi at 31.3s 1309 EAF : eaftypeinmb filesize 30 3. 1310 Done maket at 31.7s 1311 Done pijab at 31.7s 1312 Done wijab at 31.7s 1313 Done lai at 32.7s 1314 EAF : eaftypeinmb filesize 10 1. 1315 Done nonsep at 38.4s 1316 Done multipass loop at 38.4s 1317 1318 1319 ------------------------------------------- 1320 SCF energy -168.668682610619 1321 Correlation energy -0.730427848329 1322 Singlet pairs -0.484305989920 1323 Triplet pairs -0.246121858409 1324 Total MP2 energy -169.399110458948 1325 ------------------------------------------- 1326 1327 1328 1329 --------------------------------------------------- 1330 Spin Component Scaled (SCS) MP2 1331 Same spin pairs -0.164081238939 1332 Same spin scaling factor 0.333333333333 1333 Opposite spin pairs -0.566346609390 1334 Opposite spin scaling fact. 1.200000000000 1335 SCS-MP2 correlation energy -0.734309677581 1336 Total SCS-MP2 energy -169.402992288200 1337 --------------------------------------------------- 1338 1339 NWChem CPHF Module 1340 ------------------ 1341 1342 1343 scftype = RHF 1344 nclosed = 15 1345 nopen = 0 1346 variables = 4950 1347 tolerance = 1.0D-06 1348 max. iter = 100 1349 1350 SCF residual: 5.817009061209887E-009 1351 1352 ----- linear solve (tol: 1.0E-06 prod-acc: 2.3E-14) ----- 1353 1354 iter nbas rnorm rnorm-scal ratio time 1355 ---- ---- ----------- ----------- --------- ------- 1356 1 1 3.0390E-02 1.8975E-01 0.0000 28.1 1357 2 2 1.0515E-02 6.5652E-02 0.3460 28.5 1358 3 3 2.5040E-03 1.5634E-02 0.2381 28.9 1359 4 4 4.9992E-04 3.1214E-03 0.1997 29.3 1360 5 5 1.1753E-04 7.3386E-04 0.2351 29.7 1361 6 6 2.1795E-05 1.3608E-04 0.1854 30.1 1362 7 7 4.0302E-06 2.5164E-05 0.1849 30.4 1363 8 8 1.1126E-06 6.9471E-06 0.2761 30.8 1364 9 9 2.0519E-07 1.2812E-06 0.1844 31.1 1365 10 10 3.5178E-08 2.1965E-07 0.1714 31.4 1366 1367 CPHF converged to 2.2D-07 in 10 iters 1368 1369 Dipole Moments (a.u.) 1370 -------------- 1371 Nuclear SCF SCF+MP2 1372 ----------- ----------- ----------- 1373 X -0.000000 -0.000000 -0.000000 1374 Y 0.000000 -0.000000 0.000000 1375 Z 0.000000 -0.000000 0.000000 1376 1377 1378 MP2 RHF natural orbital occupation numbers 1379 1380 1381 1 1382 1 2.0000 1383 2 2.0000 1384 3 2.0000 1385 4 1.9815 1386 5 1.9804 1387 6 1.9804 1388 7 1.9647 1389 8 1.9639 1390 9 1.9639 1391 10 1.9631 1392 11 1.9628 1393 12 1.9628 1394 13 1.9589 1395 14 1.9589 1396 15 1.9577 1397 16 0.0240 1398 17 0.0240 1399 18 0.0239 1400 19 0.0217 1401 20 0.0217 1402 21 0.0216 1403 22 0.0196 1404 23 0.0196 1405 24 0.0165 1406 25 0.0154 1407 26 0.0127 1408 27 0.0127 1409 28 0.0088 1410 29 0.0087 1411 30 0.0083 1412 31 0.0083 1413 32 0.0079 1414 33 0.0079 1415 34 0.0078 1416 35 0.0074 1417 36 0.0074 1418 37 0.0073 1419 38 0.0073 1420 39 0.0072 1421 40 0.0072 1422 41 0.0065 1423 42 0.0065 1424 43 0.0016 1425 44 0.0016 1426 45 0.0016 1427 46 0.0013 1428 47 0.0012 1429 48 0.0012 1430 49 0.0012 1431 50 0.0012 1432 51 0.0012 1433 52 0.0012 1434 53 0.0012 1435 54 0.0012 1436 55 0.0011 1437 56 0.0011 1438 57 0.0011 1439 58 0.0011 1440 59 0.0011 1441 60 0.0011 1442 61 0.0009 1443 62 0.0009 1444 63 0.0009 1445 64 0.0009 1446 65 0.0009 1447 66 0.0009 1448 67 0.0009 1449 68 0.0009 1450 69 0.0008 1451 70 0.0007 1452 71 0.0007 1453 72 0.0007 1454 73 0.0007 1455 74 0.0007 1456 75 0.0007 1457 76 0.0007 1458 77 0.0006 1459 78 0.0006 1460 79 0.0006 1461 80 0.0006 1462 81 0.0006 1463 82 0.0006 1464 83 0.0005 1465 84 0.0005 1466 85 0.0005 1467 86 0.0005 1468 87 0.0005 1469 88 0.0005 1470 89 0.0004 1471 90 0.0004 1472 91 0.0003 1473 92 0.0003 1474 93 0.0003 1475 94 0.0003 1476 95 0.0003 1477 96 0.0003 1478 97 0.0003 1479 98 0.0003 1480 99 0.0003 1481 100 0.0002 1482 101 0.0002 1483 102 0.0002 1484 103 0.0002 1485 104 0.0002 1486 105 0.0002 1487 106 0.0002 1488 107 0.0002 1489 108 0.0002 1490 109 0.0002 1491 110 0.0002 1492 111 0.0002 1493 112 0.0001 1494 113 0.0001 1495 114 0.0001 1496 115 0.0001 1497 116 0.0001 1498 117 0.0001 1499 118 0.0001 1500 119 0.0001 1501 120 0.0001 1502 121 0.0001 1503 122 0.0001 1504 123 0.0001 1505 124 0.0001 1506 125 0.0001 1507 126 0.0001 1508 127 0.0001 1509 128 0.0001 1510 129 0.0001 1511 130 0.0001 1512 131 0.0001 1513 132 0.0001 1514 133 0.0001 1515 134 0.0001 1516 135 0.0001 1517 136 0.0001 1518 137 0.0001 1519 138 0.0001 1520 139 0.0001 1521 140 0.0001 1522 141 0.0001 1523 142 0.0001 1524 143 0.0001 1525 144 0.0001 1526 145 0.0001 1527 146 0.0001 1528 147 0.0001 1529 148 0.0001 1530 149 0.0001 1531 150 0.0001 1532 151 0.0001 1533 152 0.0001 1534 153 0.0001 1535 154 0.0001 1536 155 0.0001 1537 156 0.0001 1538 157 0.0001 1539 158 0.0001 1540 159 0.0001 1541 160 0.0001 1542 161 0.0001 1543 162 0.0001 1544 163 0.0001 1545 164 0.0001 1546 165 0.0001 1547 166 0.0001 1548 167 0.0000 1549 168 0.0000 1550 169 0.0000 1551 170 0.0000 1552 171 0.0000 1553 172 0.0000 1554 173 0.0000 1555 174 0.0000 1556 175 0.0000 1557 176 0.0000 1558 177 0.0000 1559 178 0.0000 1560 179 0.0000 1561 180 0.0000 1562 181 0.0000 1563 182 0.0000 1564 183 0.0000 1565 184 0.0000 1566 185 0.0000 1567 186 0.0000 1568 187 0.0000 1569 188 0.0000 1570 189 0.0000 1571 190 0.0000 1572 191 0.0000 1573 192 0.0000 1574 193 0.0000 1575 194 0.0000 1576 195 0.0000 1577 196 0.0000 1578 197 0.0000 1579 198 0.0000 1580 199 0.0000 1581 200 0.0000 1582 201 0.0000 1583 202 0.0000 1584 203 0.0000 1585 204 0.0000 1586 205 0.0000 1587 206 0.0000 1588 207 0.0000 1589 208 0.0000 1590 209 0.0000 1591 210 0.0000 1592 211 0.0000 1593 212 0.0000 1594 213 0.0000 1595 214 0.0000 1596 215 0.0000 1597 216 0.0000 1598 217 0.0000 1599 218 0.0000 1600 219 0.0000 1601 220 0.0000 1602 221 0.0000 1603 222 0.0000 1604 223 0.0000 1605 224 0.0000 1606 225 0.0000 1607 226 0.0000 1608 227 0.0000 1609 228 0.0000 1610 229 0.0000 1611 230 0.0000 1612 231 0.0000 1613 232 0.0000 1614 233 0.0000 1615 234 0.0000 1616 235 0.0000 1617 236 0.0000 1618 237 0.0000 1619 238 0.0000 1620 239 0.0000 1621 240 0.0000 1622 241 0.0000 1623 242 0.0000 1624 243 0.0000 1625 244 0.0000 1626 245 0.0000 1627 246 0.0000 1628 247 0.0000 1629 248 0.0000 1630 249 0.0000 1631 250 0.0000 1632 251 0.0000 1633 252 0.0000 1634 253 0.0000 1635 254 0.0000 1636 255 0.0000 1637 256 0.0000 1638 257 0.0000 1639 258 0.0000 1640 259 0.0000 1641 260 0.0000 1642 261 0.0000 1643 262 0.0000 1644 263 0.0000 1645 264 0.0000 1646 265 0.0000 1647 266 0.0000 1648 267 0.0000 1649 268 0.0000 1650 269 0.0000 1651 270 0.0000 1652 271 0.0000 1653 272 0.0000 1654 273 0.0000 1655 274 0.0000 1656 275 0.0000 1657 276 0.0000 1658 277 0.0000 1659 278 0.0000 1660 279 0.0000 1661 280 0.0000 1662 281 0.0000 1663 282 0.0000 1664 283 0.0000 1665 284 0.0000 1666 285 0.0000 1667 286 0.0000 1668 287 0.0000 1669 288 0.0000 1670 289 0.0000 1671 290 0.0000 1672 291 0.0000 1673 292 0.0000 1674 293 0.0000 1675 294 0.0000 1676 295 0.0000 1677 296 0.0000 1678 297 0.0000 1679 298 0.0000 1680 299 0.0000 1681 300 0.0000 1682 301 0.0000 1683 302 0.0000 1684 303 0.0000 1685 304 0.0000 1686 305 0.0000 1687 306 0.0000 1688 307 0.0000 1689 308 0.0000 1690 309 0.0000 1691 310 0.0000 1692 311 0.0000 1693 312 0.0000 1694 313 0.0000 1695 314 0.0000 1696 315 0.0000 1697 316 0.0000 1698 317 0.0000 1699 318 0.0000 1700 319 0.0000 1701 320 0.0000 1702 321 0.0000 1703 322 0.0000 1704 323 0.0000 1705 324 0.0000 1706 325 0.0000 1707 326 0.0000 1708 327 0.0000 1709 328 0.0000 1710 329 0.0000 1711 330 0.0000 1712 331 0.0000 1713 332 0.0000 1714 333 0.0000 1715 334 0.0000 1716 335 0.0000 1717 336 0.0000 1718 337 -0.0000 1719 338 -0.0000 1720 339 -0.0000 1721 340 -0.0000 1722 341 -0.0000 1723 342 -0.0000 1724 343 -0.0002 1725 344 -0.0002 1726 345 -0.0002 1727 1728 MP2 natural orbitals output to /scratch/trimer.mp2nos 1729 1730 Using symmetry 1731 1732 1733 mp2 ENERGY GRADIENTS 1734 1735 atom coordinates gradient 1736 x y z x y z 1737 1 n -1.900161 2.888354 0.000000 -0.000000 0.000001 -0.000000 1738 2 n -1.551307 -3.089765 0.000000 -0.000001 -0.000001 -0.000000 1739 3 n 3.451468 0.201411 0.000000 0.000001 -0.000001 -0.000000 1740 4 h -0.000000 2.566059 0.000000 -0.000001 0.000001 -0.000000 1741 5 h -2.222272 -1.283029 0.000000 -0.000000 -0.000001 -0.000000 1742 6 h 2.222272 -1.283029 0.000000 0.000001 0.000000 -0.000000 1743 7 h -2.292886 3.965826 1.531852 0.000000 -0.000000 0.000000 1744 8 h -2.288063 -3.968610 1.531852 0.000000 0.000000 0.000000 1745 9 h 4.580949 0.002784 1.531852 -0.000000 0.000000 0.000000 1746 10 h -2.292886 3.965826 -1.531852 0.000000 -0.000000 -0.000000 1747 11 h -2.288063 -3.968610 -1.531852 0.000000 0.000000 -0.000000 1748 12 h 4.580949 0.002784 -1.531852 -0.000000 0.000000 -0.000000 1749 1750 ---------------------------------------- 1751 | Time | 1-e(secs) | 2-e(secs) | 1752 ---------------------------------------- 1753 | CPU | 0.02 | 2.41 | 1754 ---------------------------------------- 1755 | WALL | 0.03 | 1.80 | 1756 ---------------------------------------- 1757 ----------------------- 1758 Performance information 1759 ----------------------- 1760 1761 Timer overhead = 2.00D-07 seconds/call 1762 1763 Nr. of calls CPU time (s) Wall time (s) GFlops 1764 --------------- ------------------- ------------------------------ ------------------- 1765Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1766mp2: moin 1 1 1 5.2 5.4 6.6 5.2 5.2 5.2 5.2 0.0 0.0 0.0 1767mp2: make 1 1 1 0.29 0.33 0.45 0.32 0.32 0.32 0.32 0.0 0.0 0.0 1768mp2: pija 1 1 1 2.40E-2 2.68E-2 2.80E-2 2.75E-2 2.75E-2 2.83E-2 2.83E-2 0.0 0.0 0.0 1769mp2: wija 1 1 1 2.40E-2 2.67E-2 2.80E-2 2.78E-2 2.78E-2 2.79E-2 2.79E-2 0.0 0.0 0.0 1770mp2: lai 1 1 1 0.99 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 1771mp2: back 1 1 1 0.39 0.41 0.62 0.39 0.39 0.39 0.39 0.0 0.0 0.0 1772mp2: nons 1 1 1 2.9 3.6 5.1 3.0 3.8 5.2 5.2 0.0 0.0 0.0 1773mp2: laif 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 1774mp2: cphf 1 1 1 4.1 4.1 4.2 4.3 4.3 4.3 4.3 0.0 0.0 0.0 1775mp2: wijf 1 1 1 1.3 1.3 1.3 1.3 1.3 1.3 1.3 0.0 0.0 0.0 1776mp2: sep 1 1 1 2.0 2.0 2.5 2.1 2.1 2.1 2.1 0.0 0.0 0.0 1777mp2: tota 1 1 1 22. 22. 24. 22. 22. 22. 22. 0.0 0.0 0.0 1778 1779 The average no. of pstat calls per process was 1.20D+01 1780 with a timing overhead of 2.40D-06s 1781 1782 1783 Task times cpu: 32.6s wall: 34.9s 1784 1785 1786 NWChem Input Module 1787 ------------------- 1788 1789 1790 Summary of allocated global arrays 1791----------------------------------- 1792 No active global arrays 1793 1794 1795 1796 GA Statistics for process 0 1797 ------------------------------ 1798 1799 create destroy get put acc scatter gather read&inc 1800calls: 848 848 5.89e+04 3.11e+04 4.76e+04 0 0 1263 1801number of processes/call 2.00e+00 4.47e+00 1.14e+00 0.00e+00 0.00e+00 1802bytes total: 2.25e+08 8.35e+07 8.47e+07 0.00e+00 0.00e+00 1.01e+04 1803bytes remote: 2.00e+08 7.42e+07 6.75e+07 0.00e+00 0.00e+00 0.00e+00 1804Max memory consumed for GA by this process: 1964904 bytes 1805 1806MA_summarize_allocated_blocks: starting scan ... 1807MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1808MA usage statistics: 1809 1810 allocation statistics: 1811 heap stack 1812 ---- ----- 1813 current number of blocks 0 0 1814 maximum number of blocks 24 36 1815 current total bytes 0 0 1816 maximum total bytes 93371672 43613736 1817 maximum total K-bytes 93372 43614 1818 maximum total M-bytes 94 44 1819 1820 1821 CITATION 1822 -------- 1823 Please cite the following reference when publishing 1824 results obtained with NWChem: 1825 1826 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1827 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1828 E. Apra, T.L. Windus, W.A. de Jong 1829 "NWChem: a comprehensive and scalable open-source 1830 solution for large scale molecular simulations" 1831 Comput. Phys. Commun. 181, 1477 (2010) 1832 doi:10.1016/j.cpc.2010.04.018 1833 1834 AUTHORS & CONTRIBUTORS 1835 ---------------------- 1836 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 1837 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 1838 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, 1839 M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, 1840 M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, 1841 R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, 1842 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 1843 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1844 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1845 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 1846 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 1847 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 1848 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 1849 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 1850 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 1851 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 1852 1853 Total times cpu: 34.8s wall: 48.2s 1854