1 argument 1 = testcase.nw 2 3 4 5 6 Northwest Computational Chemistry Package (NWChem) 6.3 7 ------------------------------------------------------ 8 9 10 Environmental Molecular Sciences Laboratory 11 Pacific Northwest National Laboratory 12 Richland, WA 99352 13 14 Copyright (c) 1994-2013 15 Pacific Northwest National Laboratory 16 Battelle Memorial Institute 17 18 NWChem is an open-source computational chemistry package 19 distributed under the terms of the 20 Educational Community License (ECL) 2.0 21 A copy of the license is included with this distribution 22 in the LICENSE.TXT file 23 24 ACKNOWLEDGMENT 25 -------------- 26 27 This software and its documentation were developed at the 28 EMSL at Pacific Northwest National Laboratory, a multiprogram 29 national laboratory, operated for the U.S. Department of Energy 30 by Battelle under Contract Number DE-AC05-76RL01830. Support 31 for this work was provided by the Department of Energy Office 32 of Biological and Environmental Research, Office of Basic 33 Energy Sciences, and the Office of Advanced Scientific Computing. 34 35 36 Job information 37 --------------- 38 39 hostname = fryslan 40 program = ../../bin/LINUX64/nwchem 41 date = Wed Dec 10 10:44:46 2014 42 43 compiled = Wed_Dec_10_10:43:37_2014 44 source = /home/users/wadejong/nwchem 45 nwchem branch = Development 46 nwchem revision = 25154 47 ga revision = 10481 48 input = testcase.nw 49 prefix = c2h4. 50 data base = ./c2h4.db 51 status = startup 52 nproc = 1 53 time left = -1s 54 55 56 57 Memory information 58 ------------------ 59 60 heap = 13107201 doubles = 100.0 Mbytes 61 stack = 13107201 doubles = 100.0 Mbytes 62 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 63 total = 52428802 doubles = 400.0 Mbytes 64 verify = yes 65 hardfail = no 66 67 68 Directory information 69 --------------------- 70 71 0 permanent = . 72 0 scratch = . 73 74 75 76 77 NWChem Input Module 78 ------------------- 79 80 81 Water geometry optimization in cc-pvdz basis set 82 ------------------------------------------------ 83 Turning off AUTOSYM since 84 SYMMETRY directive was detected! 85 86 87 ------ 88 auto-z 89 ------ 90 91 92 Geometry "geometry" -> "" 93 ------------------------- 94 95 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 96 97 No. Tag Charge X Y Z 98 ---- ---------------- ---------- -------------- -------------- -------------- 99 1 C 6.0000 0.00000000 0.00000000 1.00000000 100 2 C 6.0000 0.00000000 0.00000000 -1.00000000 101 3 H 1.0000 1.00000000 0.00000000 1.80000000 102 4 H 1.0000 -1.00000000 0.00000000 1.80000000 103 5 H 1.0000 -1.00000000 0.00000000 -1.80000000 104 6 H 1.0000 1.00000000 0.00000000 -1.80000000 105 106 Atomic Mass 107 ----------- 108 109 C 12.000000 110 H 1.007825 111 112 113 Effective nuclear repulsion energy (a.u.) 46.8541234413 114 115 Nuclear Dipole moment (a.u.) 116 ---------------------------- 117 X Y Z 118 ---------------- ---------------- ---------------- 119 0.0000000000 0.0000000000 0.0000000000 120 121 Symmetry information 122 -------------------- 123 124 Group name D2h 125 Group number 26 126 Group order 8 127 No. of unique centers 2 128 129 Symmetry unique atoms 130 131 1 3 132 133 134 135 Z-matrix (autoz) 136 -------- 137 138 Units are Angstrom for bonds and degrees for angles 139 140 Type Name I J K L M Value 141 ----------- -------- ----- ----- ----- ----- ----- ---------- 142 1 Stretch 1 2 1.05835 143 2 Stretch 1 3 0.67768 144 3 Stretch 1 4 0.67768 145 4 Stretch 2 5 0.67768 146 5 Stretch 2 6 0.67768 147 6 Bend 1 2 5 128.65981 148 7 Bend 1 2 6 128.65981 149 8 Bend 2 1 3 128.65981 150 9 Bend 2 1 4 128.65981 151 10 Bend 3 1 4 102.68038 152 11 Bend 5 2 6 102.68038 153 12 Torsion 3 1 2 5 180.00000 154 13 Torsion 3 1 2 6 -0.00000 155 14 Torsion 4 1 2 5 0.00000 156 15 Torsion 4 1 2 6 180.00000 157 158 159 XYZ format geometry 160 ------------------- 161 6 162 geometry 163 C 0.00000000 0.00000000 0.52917725 164 C 0.00000000 0.00000000 -0.52917725 165 H 0.52917725 0.00000000 0.95251905 166 H -0.52917725 0.00000000 0.95251905 167 H -0.52917725 0.00000000 -0.95251905 168 H 0.52917725 0.00000000 -0.95251905 169 170 ============================================================================== 171 internuclear distances 172 ------------------------------------------------------------------------------ 173 center one | center two | atomic units | a.u. 174 ------------------------------------------------------------------------------ 175 2 C | 1 C | 2.00000 | 2.00000 176 3 H | 1 C | 1.28062 | 1.28062 177 4 H | 1 C | 1.28062 | 1.28062 178 5 H | 2 C | 1.28062 | 1.28062 179 6 H | 2 C | 1.28062 | 1.28062 180 ------------------------------------------------------------------------------ 181 number of included internuclear distances: 5 182 ============================================================================== 183 184 185 186 ============================================================================== 187 internuclear angles 188 ------------------------------------------------------------------------------ 189 center 1 | center 2 | center 3 | degrees 190 ------------------------------------------------------------------------------ 191 2 C | 1 C | 3 H | 128.66 192 2 C | 1 C | 4 H | 128.66 193 3 H | 1 C | 4 H | 102.68 194 1 C | 2 C | 5 H | 128.66 195 1 C | 2 C | 6 H | 128.66 196 5 H | 2 C | 6 H | 102.68 197 ------------------------------------------------------------------------------ 198 number of included internuclear angles: 6 199 ============================================================================== 200 201 202 203 Basis "ao basis" -> "" (spherical) 204 ----- 205 C (Carbon) 206 ---------- 207 Exponent Coefficients 208 -------------- --------------------------------------------------------- 209 1 S 6.66500000E+03 0.000692 210 1 S 1.00000000E+03 0.005329 211 1 S 2.28000000E+02 0.027077 212 1 S 6.47100000E+01 0.101718 213 1 S 2.10600000E+01 0.274740 214 1 S 7.49500000E+00 0.448564 215 1 S 2.79700000E+00 0.285074 216 1 S 5.21500000E-01 0.015204 217 1 S 1.59600000E-01 -0.003191 218 219 2 S 6.66500000E+03 -0.000146 220 2 S 1.00000000E+03 -0.001154 221 2 S 2.28000000E+02 -0.005725 222 2 S 6.47100000E+01 -0.023312 223 2 S 2.10600000E+01 -0.063955 224 2 S 7.49500000E+00 -0.149981 225 2 S 2.79700000E+00 -0.127262 226 2 S 5.21500000E-01 0.544529 227 2 S 1.59600000E-01 0.580496 228 229 3 S 1.59600000E-01 1.000000 230 231 4 P 9.43900000E+00 0.038109 232 4 P 2.00200000E+00 0.209480 233 4 P 5.45600000E-01 0.508557 234 4 P 1.51700000E-01 0.468842 235 236 5 P 1.51700000E-01 1.000000 237 238 6 D 5.50000000E-01 1.000000 239 240 H (Hydrogen) 241 ------------ 242 Exponent Coefficients 243 -------------- --------------------------------------------------------- 244 1 S 1.30100000E+01 0.019685 245 1 S 1.96200000E+00 0.137977 246 1 S 4.44600000E-01 0.478148 247 1 S 1.22000000E-01 0.501240 248 249 2 S 1.22000000E-01 1.000000 250 251 3 P 7.27000000E-01 1.000000 252 253 254 255 Summary of "ao basis" -> "" (spherical) 256 ------------------------------------------------------------------------------ 257 Tag Description Shells Functions and Types 258 ---------------- ------------------------------ ------ --------------------- 259 C user specified 6 14 3s2p1d 260 H user specified 3 5 2s1p 261 262 263 NWChem SCF Module 264 ----------------- 265 266 267 Water geometry optimization in cc-pvdz basis set 268 269 270 271 ao basis = "ao basis" 272 functions = 48 273 atoms = 6 274 closed shells = 8 275 open shells = 0 276 charge = 0.00 277 wavefunction = RHF 278 input vectors = atomic 279 output vectors = ./c2h4.movecs 280 use symmetry = T 281 symmetry adapt = T 282 283 284 Summary of "ao basis" -> "ao basis" (spherical) 285 ------------------------------------------------------------------------------ 286 Tag Description Shells Functions and Types 287 ---------------- ------------------------------ ------ --------------------- 288 C user specified 6 14 3s2p1d 289 H user specified 3 5 2s1p 290 291 292 Symmetry analysis of basis 293 -------------------------- 294 295 ag 11 296 au 2 297 b1g 2 298 b1u 11 299 b2g 7 300 b2u 4 301 b3g 4 302 b3u 7 303 304 305 Forming initial guess at 0.0s 306 307 308 Superposition of Atomic Density Guess 309 ------------------------------------- 310 311 Sum of atomic energies: -77.32940665 312 313 Non-variational initial energy 314 ------------------------------ 315 316 Total energy = -79.925113 317 1-e energy = -188.962854 318 2-e energy = 62.183618 319 HOMO = -0.558156 320 LUMO = -0.070513 321 322 323 Symmetry analysis of molecular orbitals - initial 324 ------------------------------------------------- 325 326 Numbering of irreducible representations: 327 328 1 ag 2 au 3 b1g 4 b1u 5 b2g 329 6 b2u 7 b3g 8 b3u 330 331 Orbital symmetries: 332 333 1 ag 2 b1u 3 ag 4 b1u 5 b3u 334 6 ag 7 b2u 8 b2g 9 b3g 10 ag 335 11 b1u 12 b3u 13 b2g 14 ag 15 b2u 336 16 b1u 17 b3u 18 b3g 337 338 339 Starting SCF solution at 0.1s 340 341 342 343 ---------------------------------------------- 344 Quadratically convergent ROHF 345 346 Convergence threshold : 1.000E-10 347 Maximum no. of iterations : 30 348 Final Fock-matrix accuracy: 1.000E-12 349 ---------------------------------------------- 350 351 352 Integral file = ./c2h4.aoints.0 353 Record size in doubles = 65536 No. of integs per rec = 43688 354 Max. records in memory = 5 Max. records in file = 1655763 355 No. of bits per label = 8 No. of bits per value = 64 356 357 358 #quartets = 1.456D+04 #integrals = 1.145D+05 #direct = 0.0% #cached =100.0% 359 360 361 iter energy gnorm gmax time 362 ----- ------------------- --------- --------- -------- 363 1 -76.7085050001 9.28D-01 3.73D-01 0.3 364 2 -76.7580178785 2.72D-01 9.92D-02 0.3 365 3 -76.7622239631 4.75D-03 2.78D-03 0.3 366 4 -76.7622266010 4.40D-06 2.06D-06 0.3 367 5 -76.7622266010 4.79D-12 1.96D-12 0.3 368 369 370 Final RHF results 371 ------------------ 372 373 Total SCF energy = -76.762226601001 374 One-electron energy = -193.360500674699 375 Two-electron energy = 69.744150632375 376 Nuclear repulsion energy = 46.854123441323 377 378 Time for solution = 0.2s 379 380 381 382 Symmetry analysis of molecular orbitals - final 383 ----------------------------------------------- 384 385 Numbering of irreducible representations: 386 387 1 ag 2 au 3 b1g 4 b1u 5 b2g 388 6 b2u 7 b3g 8 b3u 389 390 Orbital symmetries: 391 392 1 ag 2 b1u 3 ag 4 b1u 5 b3u 393 6 ag 7 b2g 8 b2u 9 ag 10 b3g 394 11 b1u 12 b3u 13 b2g 14 ag 15 b1u 395 16 b2u 17 b3u 18 b3g 396 397 Final eigenvalues 398 ----------------- 399 400 1 401 1 -11.1375 402 2 -11.1275 403 3 -1.1758 404 4 -0.9808 405 5 -0.7901 406 6 -0.7399 407 7 -0.5375 408 8 -0.4470 409 9 0.2129 410 10 0.2395 411 11 0.2506 412 12 0.2638 413 13 0.3192 414 14 0.5395 415 15 0.5743 416 16 0.6175 417 17 0.7211 418 18 0.8294 419 420 ROHF Final Molecular Orbital Analysis 421 ------------------------------------- 422 423 Vector 1 Occ=2.000000D+00 E=-1.113747D+01 Symmetry=ag 424 MO Center= 1.0D-19, 1.5D-20, 1.2D-16, r^2= 3.1D-01 425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 426 ----- ------------ --------------- ----- ------------ --------------- 427 1 0.702789 1 C s 15 0.702789 2 C s 428 429 Vector 2 Occ=2.000000D+00 E=-1.112751D+01 Symmetry=b1u 430 MO Center= 3.4D-21, 6.6D-36, -1.7D-16, r^2= 3.1D-01 431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 432 ----- ------------ --------------- ----- ------------ --------------- 433 1 0.705563 1 C s 15 -0.705563 2 C s 434 435 Vector 3 Occ=2.000000D+00 E=-1.175823D+00 Symmetry=ag 436 MO Center= -3.5D-18, -7.7D-34, 6.2D-17, r^2= 9.4D-01 437 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 438 ----- ------------ --------------- ----- ------------ --------------- 439 2 0.544262 1 C s 16 0.544262 2 C s 440 29 0.325539 3 H s 34 0.325539 4 H s 441 39 0.325539 5 H s 44 0.325539 6 H s 442 3 -0.312223 1 C s 17 -0.312223 2 C s 443 444 Vector 4 Occ=2.000000D+00 E=-9.808453D-01 Symmetry=b1u 445 MO Center= 3.5D-17, 2.5D-33, 1.3D-16, r^2= 1.4D+00 446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 447 ----- ------------ --------------- ----- ------------ --------------- 448 29 -0.482560 3 H s 34 -0.482560 4 H s 449 39 0.482560 5 H s 44 0.482560 6 H s 450 3 0.451162 1 C s 17 -0.451162 2 C s 451 6 -0.340159 1 C pz 20 -0.340159 2 C pz 452 2 -0.315526 1 C s 16 0.315526 2 C s 453 454 Vector 5 Occ=2.000000D+00 E=-7.900821D-01 Symmetry=b3u 455 MO Center= -3.0D-17, -5.0D-17, -9.4D-17, r^2= 1.1D+00 456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 457 ----- ------------ --------------- ----- ------------ --------------- 458 4 0.561982 1 C px 18 0.561982 2 C px 459 29 0.395461 3 H s 34 -0.395461 4 H s 460 39 -0.395461 5 H s 44 0.395461 6 H s 461 7 -0.239783 1 C px 21 -0.239783 2 C px 462 463 Vector 6 Occ=2.000000D+00 E=-7.399097D-01 Symmetry=ag 464 MO Center= -1.3D-17, -3.8D-33, -4.9D-16, r^2= 9.4D-01 465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 466 ----- ------------ --------------- ----- ------------ --------------- 467 6 0.716431 1 C pz 20 -0.716431 2 C pz 468 29 0.284813 3 H s 34 0.284813 4 H s 469 39 0.284813 5 H s 44 0.284813 6 H s 470 9 -0.280202 1 C pz 23 0.280202 2 C pz 471 472 Vector 7 Occ=2.000000D+00 E=-5.374922D-01 Symmetry=b2g 473 MO Center= -1.3D-16, -2.2D-17, 3.7D-16, r^2= 1.4D+00 474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 475 ----- ------------ --------------- ----- ------------ --------------- 476 29 0.606038 3 H s 34 -0.606038 4 H s 477 39 0.606038 5 H s 44 -0.606038 6 H s 478 4 0.551798 1 C px 18 -0.551798 2 C px 479 7 -0.349759 1 C px 21 0.349759 2 C px 480 481 Vector 8 Occ=2.000000D+00 E=-4.469646D-01 Symmetry=b2u 482 MO Center= 1.7D-16, -3.9D-16, 3.6D-16, r^2= 1.2D+00 483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 484 ----- ------------ --------------- ----- ------------ --------------- 485 5 0.613069 1 C py 19 0.613069 2 C py 486 487 Vector 9 Occ=0.000000D+00 E= 2.128522D-01 Symmetry=ag 488 MO Center= 2.6D-16, 4.5D-16, 4.1D-15, r^2= 5.3D+00 489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 490 ----- ------------ --------------- ----- ------------ --------------- 491 3 2.219285 1 C s 17 2.219285 2 C s 492 30 -1.328603 3 H s 35 -1.328603 4 H s 493 40 -1.328603 5 H s 45 -1.328603 6 H s 494 9 0.553754 1 C pz 23 -0.553754 2 C pz 495 496 Vector 10 Occ=0.000000D+00 E= 2.394681D-01 Symmetry=b3g 497 MO Center= 1.3D-42, 2.2D-31, -6.2D-16, r^2= 2.4D+00 498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 499 ----- ------------ --------------- ----- ------------ --------------- 500 8 0.760355 1 C py 22 -0.760355 2 C py 501 5 0.468017 1 C py 19 -0.468017 2 C py 502 503 Vector 11 Occ=0.000000D+00 E= 2.505574D-01 Symmetry=b1u 504 MO Center= 5.0D-16, -7.9D-31, -5.6D-15, r^2= 6.3D+00 505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 506 ----- ------------ --------------- ----- ------------ --------------- 507 30 -1.834547 3 H s 35 -1.834547 4 H s 508 40 1.834547 5 H s 45 1.834547 6 H s 509 3 1.724200 1 C s 17 -1.724200 2 C s 510 9 1.026358 1 C pz 23 1.026358 2 C pz 511 512 Vector 12 Occ=0.000000D+00 E= 2.638021D-01 Symmetry=b3u 513 MO Center= 2.2D-15, -6.8D-16, -1.8D-15, r^2= 5.8D+00 514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 515 ----- ------------ --------------- ----- ------------ --------------- 516 30 2.286159 3 H s 35 -2.286159 4 H s 517 40 -2.286159 5 H s 45 2.286159 6 H s 518 7 -0.847904 1 C px 21 -0.847904 2 C px 519 4 -0.249135 1 C px 18 -0.249135 2 C px 520 521 Vector 13 Occ=0.000000D+00 E= 3.192497D-01 Symmetry=b2g 522 MO Center= -4.1D-15, 1.2D-19, -1.4D-15, r^2= 7.0D+00 523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 524 ----- ------------ --------------- ----- ------------ --------------- 525 30 3.920616 3 H s 35 -3.920616 4 H s 526 40 3.920616 5 H s 45 -3.920616 6 H s 527 7 -2.586899 1 C px 21 2.586899 2 C px 528 4 -0.191237 1 C px 18 0.191237 2 C px 529 530 Vector 14 Occ=0.000000D+00 E= 5.394588D-01 Symmetry=ag 531 MO Center= 5.4D-17, -4.5D-17, 1.5D-15, r^2= 3.4D+00 532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 533 ----- ------------ --------------- ----- ------------ --------------- 534 9 1.772217 1 C pz 23 -1.772217 2 C pz 535 3 0.918639 1 C s 17 0.918639 2 C s 536 6 -0.544523 1 C pz 20 0.544523 2 C pz 537 2 0.356552 1 C s 16 0.356552 2 C s 538 30 -0.328466 3 H s 35 -0.328466 4 H s 539 540 Vector 15 Occ=0.000000D+00 E= 5.742623D-01 Symmetry=b1u 541 MO Center= -3.0D-16, 4.3D-30, -1.2D-14, r^2= 4.3D+00 542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 543 ----- ------------ --------------- ----- ------------ --------------- 544 3 8.804670 1 C s 17 -8.804670 2 C s 545 9 -6.694679 1 C pz 23 -6.694679 2 C pz 546 30 2.157169 3 H s 35 2.157169 4 H s 547 40 -2.157169 5 H s 45 -2.157169 6 H s 548 549 Vector 16 Occ=0.000000D+00 E= 6.174917D-01 Symmetry=b2u 550 MO Center= -7.7D-17, 2.3D-16, -1.9D-15, r^2= 2.5D+00 551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 552 ----- ------------ --------------- ----- ------------ --------------- 553 8 0.989871 1 C py 22 0.989871 2 C py 554 5 -0.766415 1 C py 19 -0.766415 2 C py 555 556 Vector 17 Occ=0.000000D+00 E= 7.210797D-01 Symmetry=b3u 557 MO Center= -5.2D-16, -5.7D-30, -3.3D-15, r^2= 2.5D+00 558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 559 ----- ------------ --------------- ----- ------------ --------------- 560 7 1.874560 1 C px 21 1.874560 2 C px 561 30 -1.376586 3 H s 35 1.376586 4 H s 562 40 1.376586 5 H s 45 -1.376586 6 H s 563 29 -0.775786 3 H s 34 0.775786 4 H s 564 39 0.775786 5 H s 44 -0.775786 6 H s 565 566 Vector 18 Occ=0.000000D+00 E= 8.293715D-01 Symmetry=b3g 567 MO Center= -2.3D-17, -4.9D-17, 2.7D-15, r^2= 2.5D+00 568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 569 ----- ------------ --------------- ----- ------------ --------------- 570 8 1.813876 1 C py 22 -1.813876 2 C py 571 5 -0.988428 1 C py 19 0.988428 2 C py 572 11 -0.179811 1 C d -1 25 -0.179811 2 C d -1 573 574 Vector 19 Occ=0.000000D+00 E= 9.062411D-01 Symmetry=ag 575 MO Center= -1.8D-15, -3.2D-16, -9.0D-16, r^2= 2.3D+00 576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 577 ----- ------------ --------------- ----- ------------ --------------- 578 3 3.995356 1 C s 17 3.995356 2 C s 579 2 -1.455558 1 C s 16 -1.455558 2 C s 580 9 0.735600 1 C pz 23 -0.735600 2 C pz 581 29 -0.705973 3 H s 30 -0.709273 3 H s 582 34 -0.705973 4 H s 35 -0.709273 4 H s 583 584 Vector 20 Occ=0.000000D+00 E= 9.883383D-01 Symmetry=b2g 585 MO Center= -6.3D-15, -2.1D-31, 1.4D-14, r^2= 4.1D+00 586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 587 ----- ------------ --------------- ----- ------------ --------------- 588 7 6.152702 1 C px 21 -6.152702 2 C px 589 30 -4.301122 3 H s 35 4.301122 4 H s 590 40 -4.301122 5 H s 45 4.301122 6 H s 591 4 -0.745850 1 C px 18 0.745850 2 C px 592 29 -0.383001 3 H s 34 0.383001 4 H s 593 594 Vector 21 Occ=0.000000D+00 E= 1.016007D+00 Symmetry=b1u 595 MO Center= 6.4D-15, 6.1D-17, 1.6D-15, r^2= 3.2D+00 596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 597 ----- ------------ --------------- ----- ------------ --------------- 598 3 6.270993 1 C s 17 -6.270993 2 C s 599 30 -1.239793 3 H s 35 -1.239793 4 H s 600 40 1.239793 5 H s 45 1.239793 6 H s 601 9 0.913251 1 C pz 23 0.913251 2 C pz 602 2 -0.907189 1 C s 16 0.907189 2 C s 603 604 Vector 22 Occ=0.000000D+00 E= 1.032701D+00 Symmetry=b3u 605 MO Center= -5.6D-16, 3.3D-16, 5.8D-16, r^2= 2.4D+00 606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 607 ----- ------------ --------------- ----- ------------ --------------- 608 30 1.872316 3 H s 35 -1.872316 4 H s 609 40 -1.872316 5 H s 45 1.872316 6 H s 610 7 -1.459218 1 C px 21 -1.459218 2 C px 611 4 0.550494 1 C px 18 0.550494 2 C px 612 13 0.326794 1 C d 1 27 -0.326794 2 C d 1 613 614 Vector 23 Occ=0.000000D+00 E= 1.184490D+00 Symmetry=b1g 615 MO Center= 2.0D-15, 6.4D-16, -1.2D-14, r^2= 1.2D+00 616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 617 ----- ------------ --------------- ----- ------------ --------------- 618 10 0.557180 1 C d -2 24 0.557180 2 C d -2 619 620 Vector 24 Occ=0.000000D+00 E= 1.217626D+00 Symmetry=ag 621 MO Center= 2.9D-15, 1.6D-17, -5.2D-15, r^2= 2.2D+00 622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 623 ----- ------------ --------------- ----- ------------ --------------- 624 3 3.424581 1 C s 17 3.424581 2 C s 625 2 -1.310555 1 C s 16 -1.310555 2 C s 626 30 -0.961344 3 H s 35 -0.961344 4 H s 627 40 -0.961344 5 H s 45 -0.961344 6 H s 628 9 0.908106 1 C pz 23 -0.908106 2 C pz 629 630 Vector 25 Occ=0.000000D+00 E= 1.363372D+00 Symmetry=b1u 631 MO Center= 3.0D-16, -8.8D-17, 4.9D-15, r^2= 2.0D+00 632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 633 ----- ------------ --------------- ----- ------------ --------------- 634 3 8.954652 1 C s 17 -8.954652 2 C s 635 9 -4.321969 1 C pz 23 -4.321969 2 C pz 636 2 -0.974009 1 C s 16 0.974009 2 C s 637 30 0.828599 3 H s 35 0.828599 4 H s 638 40 -0.828599 5 H s 45 -0.828599 6 H s 639 640 Vector 26 Occ=0.000000D+00 E= 1.390417D+00 Symmetry=b1u 641 MO Center= -1.7D-15, -3.2D-17, -4.5D-15, r^2= 1.8D+00 642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 643 ----- ------------ --------------- ----- ------------ --------------- 644 9 0.870020 1 C pz 23 0.870020 2 C pz 645 30 -0.785979 3 H s 35 -0.785979 4 H s 646 40 0.785979 5 H s 45 0.785979 6 H s 647 14 0.428821 1 C d 2 28 -0.428821 2 C d 2 648 29 0.391631 3 H s 34 0.391631 4 H s 649 650 Vector 27 Occ=0.000000D+00 E= 1.429729D+00 Symmetry=b2u 651 MO Center= -5.2D-17, 2.2D-18, -1.0D-14, r^2= 1.4D+00 652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 653 ----- ------------ --------------- ----- ------------ --------------- 654 11 0.464818 1 C d -1 25 -0.464818 2 C d -1 655 32 0.207576 3 H py 37 0.207576 4 H py 656 42 0.207576 5 H py 47 0.207576 6 H py 657 8 -0.195025 1 C py 22 -0.195025 2 C py 658 659 Vector 28 Occ=0.000000D+00 E= 1.552191D+00 Symmetry=au 660 MO Center= 2.1D-15, -5.2D-16, 1.5D-14, r^2= 1.5D+00 661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 662 ----- ------------ --------------- ----- ------------ --------------- 663 10 0.442117 1 C d -2 24 -0.442117 2 C d -2 664 32 0.299229 3 H py 37 -0.299229 4 H py 665 42 0.299229 5 H py 47 -0.299229 6 H py 666 667 Vector 29 Occ=0.000000D+00 E= 1.654258D+00 Symmetry=b2g 668 MO Center= -2.8D-16, 4.1D-16, 5.7D-15, r^2= 2.0D+00 669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 670 ----- ------------ --------------- ----- ------------ --------------- 671 7 1.854264 1 C px 21 -1.854264 2 C px 672 29 -0.732725 3 H s 34 0.732725 4 H s 673 39 -0.732725 5 H s 44 0.732725 6 H s 674 30 -0.638937 3 H s 35 0.638937 4 H s 675 40 -0.638937 5 H s 45 0.638937 6 H s 676 677 Vector 30 Occ=0.000000D+00 E= 1.862442D+00 Symmetry=ag 678 MO Center= 4.2D-17, 7.7D-17, 1.1D-14, r^2= 2.1D+00 679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 680 ----- ------------ --------------- ----- ------------ --------------- 681 2 0.923150 1 C s 16 0.923150 2 C s 682 9 0.896413 1 C pz 23 -0.896413 2 C pz 683 12 -0.544410 1 C d 0 26 -0.544410 2 C d 0 684 33 -0.391619 3 H pz 38 -0.391619 4 H pz 685 43 0.391619 5 H pz 48 0.391619 6 H pz 686 687 Vector 31 Occ=0.000000D+00 E= 2.056753D+00 Symmetry=ag 688 MO Center= 1.6D-15, 4.3D-17, -9.4D-16, r^2= 1.7D+00 689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 690 ----- ------------ --------------- ----- ------------ --------------- 691 3 2.149650 1 C s 17 2.149650 2 C s 692 29 -1.190722 3 H s 34 -1.190722 4 H s 693 39 -1.190722 5 H s 44 -1.190722 6 H s 694 14 0.725883 1 C d 2 28 0.725883 2 C d 2 695 2 -0.691579 1 C s 16 -0.691579 2 C s 696 697 Vector 32 Occ=0.000000D+00 E= 2.232517D+00 Symmetry=b3g 698 MO Center= 1.9D-15, 2.8D-16, 1.2D-14, r^2= 1.6D+00 699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 700 ----- ------------ --------------- ----- ------------ --------------- 701 5 1.357373 1 C py 19 -1.357373 2 C py 702 11 -0.987825 1 C d -1 25 -0.987825 2 C d -1 703 32 -0.249631 3 H py 37 -0.249631 4 H py 704 42 0.249631 5 H py 47 0.249631 6 H py 705 706 Vector 33 Occ=0.000000D+00 E= 2.272826D+00 Symmetry=b1g 707 MO Center= -1.3D-14, 1.8D-14, 4.9D-15, r^2= 1.7D+00 708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 709 ----- ------------ --------------- ----- ------------ --------------- 710 32 0.871010 3 H py 37 -0.871010 4 H py 711 42 -0.871010 5 H py 47 0.871010 6 H py 712 10 -0.758154 1 C d -2 24 -0.758154 2 C d -2 713 714 Vector 34 Occ=0.000000D+00 E= 2.305778D+00 Symmetry=b3u 715 MO Center= -7.4D-16, -1.4D-14, -7.7D-16, r^2= 1.9D+00 716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 717 ----- ------------ --------------- ----- ------------ --------------- 718 31 0.760282 3 H px 36 0.760282 4 H px 719 41 0.760282 5 H px 46 0.760282 6 H px 720 13 0.603766 1 C d 1 27 -0.603766 2 C d 1 721 7 -0.542999 1 C px 21 -0.542999 2 C px 722 29 0.443513 3 H s 34 -0.443513 4 H s 723 724 Vector 35 Occ=0.000000D+00 E= 2.430945D+00 Symmetry=b2g 725 MO Center= -1.2D-15, 3.7D-17, 2.8D-16, r^2= 2.1D+00 726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 727 ----- ------------ --------------- ----- ------------ --------------- 728 7 2.617392 1 C px 21 -2.617392 2 C px 729 30 -1.645502 3 H s 35 1.645502 4 H s 730 40 -1.645502 5 H s 45 1.645502 6 H s 731 31 -0.866863 3 H px 36 -0.866863 4 H px 732 41 0.866863 5 H px 46 0.866863 6 H px 733 734 Vector 36 Occ=0.000000D+00 E= 2.552230D+00 Symmetry=b1u 735 MO Center= 2.0D-15, -1.5D-16, -1.5D-14, r^2= 2.0D+00 736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 737 ----- ------------ --------------- ----- ------------ --------------- 738 3 1.990604 1 C s 17 -1.990604 2 C s 739 12 1.110551 1 C d 0 26 -1.110551 2 C d 0 740 9 1.011240 1 C pz 23 1.011240 2 C pz 741 33 -1.003967 3 H pz 38 -1.003967 4 H pz 742 43 -1.003967 5 H pz 48 -1.003967 6 H pz 743 744 Vector 37 Occ=0.000000D+00 E= 2.553368D+00 Symmetry=b3u 745 MO Center= -6.1D-15, -3.7D-15, -1.3D-14, r^2= 1.8D+00 746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 747 ----- ------------ --------------- ----- ------------ --------------- 748 33 0.763018 3 H pz 38 -0.763018 4 H pz 749 43 0.763018 5 H pz 48 -0.763018 6 H pz 750 30 -0.592104 3 H s 35 0.592104 4 H s 751 40 0.592104 5 H s 45 -0.592104 6 H s 752 13 0.528862 1 C d 1 27 -0.528862 2 C d 1 753 754 Vector 38 Occ=0.000000D+00 E= 2.605454D+00 Symmetry=b3g 755 MO Center= -2.2D-14, -8.0D-17, -1.8D-13, r^2= 1.8D+00 756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 757 ----- ------------ --------------- ----- ------------ --------------- 758 11 1.807361 1 C d -1 25 1.807361 2 C d -1 759 32 -1.045406 3 H py 37 -1.045406 4 H py 760 42 1.045406 5 H py 47 1.045406 6 H py 761 5 0.439651 1 C py 19 -0.439651 2 C py 762 8 -0.210799 1 C py 22 0.210799 2 C py 763 764 Vector 39 Occ=0.000000D+00 E= 2.661709D+00 Symmetry=b2u 765 MO Center= 1.1D-14, -7.2D-17, 1.8D-13, r^2= 1.5D+00 766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 767 ----- ------------ --------------- ----- ------------ --------------- 768 5 1.628063 1 C py 19 1.628063 2 C py 769 32 -0.891406 3 H py 37 -0.891406 4 H py 770 42 -0.891406 5 H py 47 -0.891406 6 H py 771 11 0.801522 1 C d -1 25 -0.801522 2 C d -1 772 8 -0.629779 1 C py 22 -0.629779 2 C py 773 774 Vector 40 Occ=0.000000D+00 E= 2.861096D+00 Symmetry=b1u 775 MO Center= -2.8D-16, -1.2D-17, 8.2D-15, r^2= 1.4D+00 776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 777 ----- ------------ --------------- ----- ------------ --------------- 778 3 6.006193 1 C s 17 -6.006193 2 C s 779 6 -1.700602 1 C pz 20 -1.700602 2 C pz 780 9 -1.448799 1 C pz 23 -1.448799 2 C pz 781 14 1.140651 1 C d 2 28 -1.140651 2 C d 2 782 29 -0.999457 3 H s 34 -0.999457 4 H s 783 784 Vector 41 Occ=0.000000D+00 E= 2.996957D+00 Symmetry=au 785 MO Center= 1.8D-14, -5.1D-17, -8.7D-15, r^2= 1.7D+00 786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 787 ----- ------------ --------------- ----- ------------ --------------- 788 10 1.746945 1 C d -2 24 -1.746945 2 C d -2 789 32 -1.156152 3 H py 37 1.156152 4 H py 790 42 -1.156152 5 H py 47 1.156152 6 H py 791 792 Vector 42 Occ=0.000000D+00 E= 3.499598D+00 Symmetry=b2g 793 MO Center= 5.6D-17, -2.2D-17, 7.9D-15, r^2= 1.6D+00 794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 795 ----- ------------ --------------- ----- ------------ --------------- 796 4 2.413677 1 C px 18 -2.413677 2 C px 797 13 2.349606 1 C d 1 27 2.349606 2 C d 1 798 7 -1.413153 1 C px 21 1.413153 2 C px 799 33 0.911449 3 H pz 38 -0.911449 4 H pz 800 43 -0.911449 5 H pz 48 0.911449 6 H pz 801 802 Vector 43 Occ=0.000000D+00 E= 3.680626D+00 Symmetry=ag 803 MO Center= 6.7D-15, 2.4D-18, 3.0D-15, r^2= 1.9D+00 804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 805 ----- ------------ --------------- ----- ------------ --------------- 806 3 4.173268 1 C s 17 4.173268 2 C s 807 2 -2.708608 1 C s 16 -2.708608 2 C s 808 12 2.355858 1 C d 0 26 2.355858 2 C d 0 809 6 1.834010 1 C pz 20 -1.834010 2 C pz 810 33 -1.196590 3 H pz 38 -1.196590 4 H pz 811 812 Vector 44 Occ=0.000000D+00 E= 4.372960D+00 Symmetry=b1u 813 MO Center= 1.1D-15, 7.2D-17, 2.2D-15, r^2= 1.4D+00 814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 815 ----- ------------ --------------- ----- ------------ --------------- 816 3 3.214337 1 C s 17 -3.214337 2 C s 817 12 -2.865453 1 C d 0 26 2.865453 2 C d 0 818 6 2.669694 1 C pz 20 2.669694 2 C pz 819 2 -2.477871 1 C s 16 2.477871 2 C s 820 29 -2.277615 3 H s 34 -2.277615 4 H s 821 822 Vector 45 Occ=0.000000D+00 E= 4.827129D+00 Symmetry=b3u 823 MO Center= -1.4D-15, -1.0D-15, -1.7D-15, r^2= 1.2D+00 824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 825 ----- ------------ --------------- ----- ------------ --------------- 826 29 4.126185 3 H s 34 -4.126185 4 H s 827 39 -4.126185 5 H s 44 4.126185 6 H s 828 4 -3.148950 1 C px 18 -3.148950 2 C px 829 30 -1.543504 3 H s 35 1.543504 4 H s 830 40 1.543504 5 H s 45 -1.543504 6 H s 831 832 Vector 46 Occ=0.000000D+00 E= 6.247416D+00 Symmetry=b2g 833 MO Center= -5.1D-15, 1.6D-16, 7.7D-15, r^2= 1.6D+00 834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 835 ----- ------------ --------------- ----- ------------ --------------- 836 29 6.984854 3 H s 34 -6.984854 4 H s 837 39 6.984854 5 H s 44 -6.984854 6 H s 838 13 3.959128 1 C d 1 27 3.959128 2 C d 1 839 30 -3.535386 3 H s 35 3.535386 4 H s 840 40 -3.535386 5 H s 45 3.535386 6 H s 841 842 Vector 47 Occ=0.000000D+00 E= 6.568522D+00 Symmetry=ag 843 MO Center= 4.0D-15, 1.3D-17, -1.6D-14, r^2= 1.3D+00 844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 845 ----- ------------ --------------- ----- ------------ --------------- 846 2 8.575082 1 C s 16 8.575082 2 C s 847 3 -4.986197 1 C s 17 -4.986197 2 C s 848 29 -4.325261 3 H s 34 -4.325261 4 H s 849 39 -4.325261 5 H s 44 -4.325261 6 H s 850 6 2.607855 1 C pz 20 -2.607855 2 C pz 851 852 Vector 48 Occ=0.000000D+00 E= 8.804303D+00 Symmetry=b1u 853 MO Center= -3.3D-15, -3.2D-18, -2.5D-14, r^2= 1.5D+00 854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 855 ----- ------------ --------------- ----- ------------ --------------- 856 2 13.705845 1 C s 16 -13.705845 2 C s 857 3 -6.363394 1 C s 17 6.363394 2 C s 858 29 -4.821001 3 H s 34 -4.821001 4 H s 859 39 4.821001 5 H s 44 4.821001 6 H s 860 1 3.988967 1 C s 15 -3.988967 2 C s 861 862 863 center of mass 864 -------------- 865 x = 0.00000000 y = 0.00000000 z = 0.00000000 866 867 moments of inertia (a.u.) 868 ------------------ 869 37.061412000000 0.000000000000 0.000000000000 870 0.000000000000 41.092712000000 0.000000000000 871 0.000000000000 0.000000000000 4.031300000000 872 873 Mulliken analysis of the total density 874 -------------------------------------- 875 876 Atom Charge Shell Charges 877 ----------- ------ ------------------------------------------------------- 878 1 C 6 5.49 1.99 1.22 -0.81 3.96 -0.90 0.02 879 2 C 6 5.49 1.99 1.22 -0.81 3.96 -0.90 0.02 880 3 H 1 1.26 1.58 -0.33 0.01 881 4 H 1 1.26 1.58 -0.33 0.01 882 5 H 1 1.26 1.58 -0.33 0.01 883 6 H 1 1.26 1.58 -0.33 0.01 884 885 Multipole analysis of the density wrt the origin 886 ------------------------------------------------ 887 888 L x y z total open nuclear 889 - - - - ----- ---- ------- 890 0 0 0 0 -0.000000 0.000000 16.000000 891 892 1 1 0 0 0.000000 0.000000 0.000000 893 1 0 1 0 0.000000 0.000000 0.000000 894 1 0 0 1 -0.000000 0.000000 0.000000 895 896 2 2 0 0 -8.653692 0.000000 4.000000 897 2 1 1 0 0.000000 0.000000 0.000000 898 2 1 0 1 0.000000 0.000000 0.000000 899 2 0 2 0 -9.130481 0.000000 0.000000 900 2 0 1 1 0.000000 0.000000 0.000000 901 2 0 0 2 -7.813911 0.000000 24.960000 902 903 904 Parallel integral file used 3 records with 0 large values 905 906 907 Task times cpu: 0.3s wall: 0.3s 908 909 910 NWChem Input Module 911 ------------------- 912 913 914 **************************************************************** 915 * * 916 * Welcome to LUCIA * 917 * * 918 * Written by Jeppe Olsen, University of Aarhus, Denmark * 919 * Contributing authors: * 920 * Andreas Koehn, University of Aarhus, Denmark * 921 * Version of May. 3, 2013 (see also compilation mark above) * 922 **************************************************************** 923 924 In case of trouble please contact: 925 Jeppe Olsen, Dept. of Chemistry, University of Aarhus, Aarhus, DK-8000 Denmark 926 Telephone: +45 23382435 927 E-mail: jeppe@chem.au.dk 928 929 930 ****************** 931 * Title of run * 932 ****************** 933 934 ******************************************************************************* 935 Some molecule or some atom 936 Some type of CI expansion 937 Some user who is too lazy to supply a TITLE 938 ******************************************************************************* 939 940 Machine in use: CRAY 941 Core memory : 1 R*8 words 942 943 ******************************** 944 * Symmetry and spin of states * 945 ******************************** 946 947 Point group ............ D2h 948 Spatial symmetry ....... 1 949 2 times spinprojection 0 950 Active electrons ..... 12 951 952 ********************************************* 953 * Shell spaces and occupation constraints * 954 ********************************************* 955 956 957 ************************* 958 Generalized active space 959 ************************* 960 961 Orbital subspaces: 962 ================== 963 964 Irrep 1 2 3 4 5 6 7 8 965 ===== ================================ 966 Inactive 1 0 0 0 1 0 0 0 967 GAS 1 3 2 1 0 3 2 1 0 968 Secondary 7 5 3 2 7 5 3 2 969 970 Secondary space provided by courtesy of LUCIA 971 972 ******************* 973 Occupation spaces 974 ******************* 975 976 Number of Occupation spaces: 1 977 978 Bounds on accumulated occupations for space: 1 979 ====================================================== 980 981 Min. occ Max. occ 982 ======== ======== 983 GAS 1 12 12 984 985 ****************************************** 986 Specification of Sequence of calculations 987 ****************************************** 988 989 990 Space 1 991 ============== 992 993 MCSCF optimization 994 995 996 *********** 997 * Roots * 998 *********** 999 1000 Number of roots to be included 1 1001 Roots to be obtained 1 1002 Number of roots to be converged 1 1003 Reference state selected as root 1 1004 Root selection in ALL calculations 1005 1006 ************************** 1007 * Run time definitions * 1008 ************************** 1009 1010 Program environment... NWCHEM 1011 All integrals stored in core 1012 1013 CI optimization performed with SD's 1014 Spin combinations used with sign 1.000 1015 1016 Initial vectors obtained from diagonal 1017 Symmetric combination of degenerate initial vectors 1018 1019 3 symmetry blocks and two vectors will be held in core 1020 Dimension of block of resolution strings 20 1021 Particle-hole separation not used 1022 Strings not divided into active and passive parts 1023 1024 One- and two-body density matrices calculated 1025 No calculation of spin-density matrices 1026 Densities will be calculated for active orbitals 1027 1028 CI diagonalization: 1029 ==================== 1030 No subspace Hamiltonian 1031 Diagonalizer: MINDV4 1032 No root homing 1033 Initial energy evaluations skipped after first calc 1034 (Only active in connection with TERACI ) 1035 Allowed Dimension of CI subspace 20 1036 Convergence threshold for energy 0.10000E-07 1037 No multispace method in use 1038 1039 1040 1041 Final orbitals: 1042 =============== 1043 1044 No additional rotations 1045 1046 Storage and transformation of integrals 1047 ======================================= 1048 1049 New form in use 1050 Initial set of orbitals 1051 ======================= 1052 Read in from Environment 1053 Orthogonalization by diagonalization 1054 1055 Print levels: 1056 Default print level for string information = 0 1057 Default print level for CI space information = 0 1058 Default print level for orbital information = 1 1059 Default print level for density matrix = 1 1060 Default print level for iterative information = 3 1061 Default print level for CSF information = 0 1062 Changed print level for MCSCF information = 1 1063 Changed print level for VB information = 2 1064 Default print level for integrals = 0 1065 1066 1067 Ratio between Integer and Real word length 1 1068 1069 MINOP == 0 1070 Largest number of supergroups, any type 1 1071 1072 Number of single excitations of symmetry 1 , 214 1073 Number of double excitations obtained 93892 1074 Number of double excitations obtained 186608 1075 Number of double excitations obtained 354976 1076 Number of double excitations obtained 707648 1077 NSBCLS == 1 1078 1079 1080 Dimension of CI-expansions per symmetry 1081 ====================================== 1082 CI space 1 1083 0.544380000000000E+05 0.537280000000000E+05 0.529440000000000E+05 0.528960000000000E+05 1084 0.537760000000000E+05 0.537280000000000E+05 0.529440000000000E+05 0.528960000000000E+05 1085 1086 Largest Symmetry-type-type block 17424 1087 Largest type-type block (all symmetries) 107952 1088 1089 Largest Symmetry-type-type block(as real) 0.1742400000000E+05 1090 Largest type-type block (all symmetries)(as real) 0.1079520000000E+06 1091 1092 Largest number of blocks in CI expansion 8 1093 one-electron term to Ecore -92.637123809125484 1094 Core energy: updated and read in -36.795230742452063 46.854123441322670 1095 MO-AO transformation matrix of starting orbitals 1096 MO - AO transformation matrix 1097 ------------------------------ 1098 1099 MO's with symmetry 1 1100 1101 1 2 3 4 5 6 7 8 9 10 1102 0.994 -0.115 0.010 -0.114 0.103 -0.484 -0.325 0.279 -0.419 -1.366 1103 -0.004 0.770 -0.166 -0.049 0.504 -2.058 -1.853 1.306 -0.978 -3.831 1104 -0.005 -0.442 -0.086 3.139 1.299 5.650 4.843 -0.464 3.040 5.902 1105 0.002 -0.154 1.013 0.180 -0.770 0.215 -0.195 0.214 0.016 2.594 1106 -0.004 -0.012 -0.396 0.783 2.506 1.040 1.284 1.268 0.560 -0.636 1107 0.008 0.016 -0.010 0.050 -0.021 -0.078 -0.046 -0.770 -0.095 3.332 1108 -0.003 -0.005 0.011 0.018 -0.005 -0.307 0.537 0.045 1.027 -0.910 1109 0.012 0.651 0.570 0.116 -0.436 -1.412 -0.318 -0.630 -2.381 -1.048 1110 -0.001 -0.242 -0.165 -2.657 -0.657 -1.419 -1.923 0.145 0.355 -0.997 1111 0.001 -0.019 -0.019 0.021 -0.054 -0.048 0.360 -0.114 -1.012 1.708 1112 -0.007 -0.024 -0.014 -0.023 -0.041 -0.005 0.024 -0.783 0.161 -2.393 1113 11 1114 3.633 1115 12.127 1116 -7.052 1117 3.688 1118 -1.562 1119 -0.103 1120 0.729 1121 -8.651 1122 4.560 1123 1.714 1124 1.727 1125 1126 MO's with symmetry 2 1127 1128 1 2 3 4 5 6 7 1129 0.795 -0.352 -0.560 0.779 -0.463 0.430 -4.453 1130 -0.339 -1.199 2.651 -2.064 -0.768 0.318 1.230 1131 -0.022 0.010 0.018 0.462 0.854 0.748 1.271 1132 0.791 -0.068 -1.552 -0.543 0.887 0.359 8.252 1133 -0.210 4.572 -2.753 3.745 0.429 -1.184 -3.087 1134 -0.047 -0.010 -0.109 -0.151 1.521 -0.551 -1.568 1135 -0.037 -0.035 -0.097 -0.287 0.273 1.526 -1.089 1136 1137 MO's with symmetry 3 1138 1139 1 2 3 4 1140 0.867 -1.084 0.199 2.302 1141 -0.087 1.400 -0.276 -0.891 1142 -0.045 0.188 0.657 1.134 1143 0.033 -0.181 0.415 -1.783 1144 1145 MO's with symmetry 4 1146 1147 1 2 1148 0.788 -1.072 1149 0.131 1.742 1150 1151 MO's with symmetry 5 1152 1153 1 2 3 4 5 6 7 8 9 10 1154 0.998 0.125 -0.063 -0.007 -0.317 -0.164 0.099 -0.379 -0.039 -1.003 1155 -0.001 -0.446 0.074 0.208 -1.283 -1.377 -0.424 -1.176 0.771 -3.504 1156 -0.024 0.638 2.438 12.452 8.869 12.664 -0.130 2.815 8.494 4.546 1157 0.004 -0.481 0.154 -0.136 -0.887 0.484 -0.377 1.135 -2.405 3.776 1158 0.001 0.149 1.451 -9.468 1.292 -6.112 1.230 1.430 -2.049 -1.997 1159 -0.002 -0.016 0.065 0.078 0.200 0.810 0.087 1.571 -0.018 -4.052 1160 0.002 0.013 0.011 0.043 -0.164 -0.050 0.606 0.095 1.613 2.435 1161 0.010 -0.965 0.069 0.040 -1.634 -0.743 0.783 -1.448 -1.999 -4.555 1162 0.001 0.325 -3.669 4.314 -2.480 1.657 -1.572 -1.179 1.292 1.923 1163 -0.003 0.017 0.043 0.053 0.219 -0.029 0.461 0.428 -1.273 -1.463 1164 -0.002 0.050 -0.053 0.032 -0.250 0.196 0.207 -2.008 0.553 2.900 1165 11 1166 5.641 1167 19.383 1168 -8.999 1169 0.991 1170 -0.576 1171 2.932 1172 0.057 1173 -9.642 1174 4.607 1175 2.940 1176 0.253 1177 1178 MO's with symmetry 6 1179 1180 1 2 3 4 5 6 7 1181 0.780 -0.270 -1.055 0.523 0.601 3.413 -2.489 1182 -0.495 -3.658 8.701 2.622 3.702 -1.998 0.179 1183 0.002 -0.104 0.302 0.357 0.001 3.323 5.599 1184 1.212 -0.292 -0.766 -1.465 -0.652 1.459 13.970 1185 -0.033 7.841 -8.602 -1.278 -3.291 -1.070 -7.071 1186 -0.056 0.081 -0.183 -0.323 -1.734 0.670 -1.869 1187 -0.018 -0.035 0.124 -0.809 0.518 1.823 -0.060 1188 1189 MO's with symmetry 7 1190 1191 1 2 3 4 1192 0.662 -1.398 1.920 0.622 1193 1.075 2.565 -0.035 -0.298 1194 0.040 -0.254 -1.397 2.556 1195 0.034 -0.166 -0.499 -2.091 1196 1197 MO's with symmetry 8 1198 1199 1 2 1200 0.625 2.471 1201 0.598 -2.312 1202 Integrals will be transformed to new initial orbitals 1203 Integral transformation completed 1204 1205 1206 1207 ******************************** 1208 ****************************** 1209 1210 Calculations in space 1 1211 1212 ****************************** 1213 ******************************** 1214 1215 1216 1217 1218 ************************************** 1219 * * 1220 * MCSCF optimization control entered * 1221 * * 1222 * Version 1.3, Jeppe Olsen, Oct. 12 * 1223 ************************************** 1224 1225 Occupation space: 1 1226 Allowed number of outer iterations 20 1227 Allowed number of inner iterations 1 1228 1229 MCSCF optimization method in action: 1230 Two-step method NEWTON 1231 Orbital-Orbital Hessian constructed 1232 Line search for Orbital optimization 1233 Kappa is reset to zero in each outer iteration 1234 Gradient vector in use 1235 1236 ---------------------------------- 1237 Output from outer iteration 1 1238 ---------------------------------- 1239 1240 Output from FNDMND 1241 =================== 1242 1243 LBLK = 54438 1244 Lowest elements and their original place 1245 Number of elements obtained 4 12460 1 -0.7676222660100053E+02 -0.7612243629557724E+02 -0.7606203295759839E+02 -0.7594927002415585E+02 1247 1248 1249< 1> 11755 11775 11756 45748 1250 MINDV4 in action 1251 Convergence threshold for residual = 9.99999999999999955E-007 1252 >>> CI-OPT Iter Root E g-norm g-red 9 1-0.767779E+02 0.611E-06 0.238E+06 1253 Energy from density -76.777936013523572 1254 Energy and residual from CI : -76.777936013521057 6.10927060987134375E-007 1255 Energy from density matrices -76.777936013523572 1256 Norm of updated kappa step = 0.71392413349155892 1257 Energy for rotated orbitals -76.797422150744950 1258 1259 ---------------------------------- 1260 Output from outer iteration 2 1261 ---------------------------------- 1262 1263 MINDV4 in action 1264 Convergence threshold for residual = 9.99999999999999955E-007 1265 >>> CI-OPT Iter Root E g-norm g-red 10 1-0.768104E+02 0.457E-06 0.322E+06 1266 Energy from density -76.810358269218284 1267 Energy and residual from CI : -76.810358269215087 4.57333794951818948E-007 1268 Energy from density matrices -76.810358269218284 1269 Norm of updated kappa step = 0.73466628795563860 1270 Energy for rotated orbitals -76.834256684406768 1271 1272 ---------------------------------- 1273 Output from outer iteration 3 1274 ---------------------------------- 1275 1276 MINDV4 in action 1277 Convergence threshold for residual = 9.99999999999999955E-007 1278 >>> CI-OPT Iter Root E g-norm g-red 10 1-0.768380E+02 0.426E-06 0.235E+06 1279 Energy from density -76.837987182396063 1280 Energy and residual from CI : -76.837987182395324 4.25557787968591148E-007 1281 Energy from density matrices -76.837987182396063 1282 Norm of updated kappa step = 1.0276061893029602 1283 Energy for rotated orbitals -76.850862749655846 1284 1285 ---------------------------------- 1286 Output from outer iteration 4 1287 ---------------------------------- 1288 1289 MINDV4 in action 1290 Convergence threshold for residual = 9.99999999999999955E-007 1291 >>> CI-OPT Iter Root E g-norm g-red 9 1-0.768520E+02 0.760E-06 0.690E+05 1292 Energy from density -76.852047376559966 1293 Energy and residual from CI : -76.852047376558744 7.60331949631340569E-007 1294 Energy from density matrices -76.852047376559966 1295 Norm of updated kappa step = 7.02335396487194508E-002 1296 Energy for rotated orbitals -76.852192738302975 1297 1298 ---------------------------------- 1299 Output from outer iteration 5 1300 ---------------------------------- 1301 1302 MINDV4 in action 1303 Convergence threshold for residual = 9.99999999999999955E-007 1304 >>> CI-OPT Iter Root E g-norm g-red 8 1-0.768522E+02 0.606E-06 0.156E+05 1305 Energy from density -76.852227406028675 1306 Energy and residual from CI : -76.852227406028277 6.06263867115305883E-007 1307 Energy from density matrices -76.852227406028675 1308 Norm of updated kappa step = 2.26035604788432549E-002 1309 Energy for rotated orbitals -76.852239020635466 1310 1311 ---------------------------------- 1312 Output from outer iteration 6 1313 ---------------------------------- 1314 1315 MINDV4 in action 1316 Convergence threshold for residual = 9.99999999999999955E-007 1317 >>> CI-OPT Iter Root E g-norm g-red 7 1-0.768522E+02 0.892E-06 0.367E+04 1318 Energy from density -76.852243033669708 1319 Energy and residual from CI : -76.852243033667378 8.92398237971359366E-007 1320 Energy from density matrices -76.852243033669708 1321 Norm of updated kappa step = 8.47925109734681999E-003 1322 Energy for rotated orbitals -76.852244500362247 1323 1324 ---------------------------------- 1325 Output from outer iteration 7 1326 ---------------------------------- 1327 1328 MINDV4 in action 1329 Convergence threshold for residual = 9.99999999999999955E-007 1330 >>> CI-OPT Iter Root E g-norm g-red 7 1-0.768522E+02 0.308E-06 0.398E+04 1331 Energy from density -76.852245043120135 1332 Energy and residual from CI : -76.852245043118089 3.08155460565638514E-007 1333 Energy from density matrices -76.852245043120135 1334 Norm of updated kappa step = 3.23874347604921359E-003 1335 Energy for rotated orbitals -76.852245248372824 1336 1337 ---------------------------------- 1338 Output from outer iteration 8 1339 ---------------------------------- 1340 1341 MINDV4 in action 1342 Convergence threshold for residual = 9.99999999999999955E-007 1343 >>> CI-OPT Iter Root E g-norm g-red 6 1-0.768522E+02 0.519E-06 0.907E+03 1344 Energy from density -76.852245327037167 1345 Energy and residual from CI : -76.852245327036314 5.18655027729686194E-007 1346 Energy from density matrices -76.852245327037167 1347 Norm of updated kappa step = 1.27254635317291891E-003 1348 Energy for rotated orbitals -76.852245357978020 1349 1350 ---------------------------------- 1351 Output from outer iteration 9 1352 ---------------------------------- 1353 1354 MINDV4 in action 1355 Convergence threshold for residual = 9.99999999999999955E-007 1356 >>> CI-OPT Iter Root E g-norm g-red 5 1-0.768522E+02 0.982E-06 0.193E+03 1357 Energy from density -76.852245370706441 1358 Energy and residual from CI : -76.852245370703812 9.81928585665433644E-007 1359 Energy from density matrices -76.852245370706441 1360 Norm of updated kappa step = 5.82795279392641394E-004 1361 Energy for rotated orbitals -76.852245376427305 1362 1363 ---------------------------------- 1364 Output from outer iteration 10 1365 ---------------------------------- 1366 1367 MINDV4 in action 1368 Convergence threshold for residual = 9.99999999999999955E-007 1369 >>> CI-OPT Iter Root E g-norm g-red 5 1-0.768522E+02 0.472E-06 0.194E+03 1370 Energy from density -76.852245379403755 1371 Energy and residual from CI : -76.852245379401438 4.72436268318609407E-007 1372 MCSCF calculation has converged 1373 Convergence of MCSCF was obtained in 9 iterations 1374 Total number of inner iterations 9 1375 Final MO-AO transformation stored in MOAOIN, MOAO_ACT, MOAOUT 1376 MINDV4 in action 1377 Convergence threshold for residual = 9.99999999999999955E-007 1378 >>> CI-OPT Iter Root E g-norm g-red 1 1-0.768522E+02 0.472E-06 0.100E+01 1379 1380 Natural occupation numbers for general symmetry 1381 ================================================= 1382 1383 Symmetry = 1 1384 =================== 13850 1 0.1993652825673591E+01 0.1990471862669064E+01 0.7089239709129691E-02 1386 Symmetry = 2 1387 =================== 13880 1 0.1992694922869108E+01 0.6782084993392952E-02 1389 Symmetry = 3 1390 =================== 13910 1 0.1964458485363101E+01 1392 Symmetry = 5 1393 =================== 13940 1 0.1992410986596412E+01 0.9374341384610057E-02 0.6787260495589515E-02 1395 Symmetry = 6 1396 =================== 13970 1 0.1991336864668055E+01 0.8107767552069035E-02 1398 Symmetry = 7 1399 =================== 14000 1 0.3683335802605548E-01 1401 Energy from density -76.852245379403755 1402 Final MOs in AO basis (not natural or canonical) 1403 MO - AO transformation matrix 1404 ------------------------------ 1405 1406 MO's with symmetry 1 1407 1408 1 2 3 4 5 6 7 8 9 10 1409 0.993 -0.112 0.031 0.154 0.107 -0.513 -0.345 0.284 -0.408 -1.356 1410 0.000 0.782 -0.155 1.521 0.801 -2.041 -1.338 0.970 -1.182 -3.913 1411 -0.004 -0.457 -0.100 -1.415 1.366 6.179 5.398 -0.688 2.762 5.695 1412 -0.017 -0.151 1.026 0.977 -0.548 0.276 0.228 -0.047 -0.158 2.514 1413 0.003 -0.012 -0.408 -0.790 2.442 1.163 1.280 1.303 0.548 -0.663 1414 0.009 0.016 -0.003 0.181 0.054 -0.040 0.115 -0.864 -0.162 3.300 1415 -0.003 -0.006 0.010 -0.078 -0.018 -0.306 0.517 0.059 1.034 -0.907 1416 0.002 0.645 0.553 -0.762 -0.522 -1.370 -0.418 -0.549 -2.347 -1.041 1417 0.002 -0.234 -0.148 0.357 -0.943 -1.924 -2.836 0.607 0.771 -0.742 1418 0.001 -0.019 -0.016 -0.203 -0.097 -0.050 0.286 -0.066 -0.983 1.720 1419 -0.007 -0.025 -0.017 -0.487 -0.168 -0.043 -0.225 -0.631 0.263 -2.348 1420 11 1421 3.630 1422 12.073 1423 -7.014 1424 3.651 1425 -1.538 1426 -0.115 1427 0.731 1428 -8.633 1429 4.569 1430 1.722 1431 1.748 1432 1433 MO's with symmetry 2 1434 1435 1 2 3 4 5 6 7 1436 0.810 -1.611 -0.048 0.118 0.097 0.561 -4.279 1437 -0.353 1.348 2.624 -1.996 -0.803 0.323 1.217 1438 -0.026 0.410 -0.097 0.611 0.729 0.719 1.232 1439 0.767 1.183 -1.837 -0.172 0.576 0.288 8.157 1440 -0.178 -0.854 -3.762 4.946 -0.657 -1.481 -3.416 1441 -0.047 0.435 -0.219 -0.008 1.401 -0.578 -1.605 1442 -0.037 0.228 -0.151 -0.216 0.214 1.513 -1.107 1443 1444 MO's with symmetry 3 1445 1446 1 2 3 4 1447 0.902 -1.066 0.193 2.298 1448 -0.122 1.398 -0.275 -0.890 1449 -0.039 0.187 0.658 1.134 1450 0.031 -0.180 0.415 -1.783 1451 1452 MO's with symmetry 4 1453 1454 1 2 1455 0.788 -1.072 1456 0.131 1.742 1457 1458 MO's with symmetry 5 1459 1460 1 2 3 4 5 6 7 8 9 10 1461 0.999 0.116 -0.036 0.418 -0.505 0.078 0.088 -0.241 -0.151 -0.944 1462 -0.003 -0.456 0.728 2.476 -1.908 0.186 0.167 -0.653 0.089 -3.247 1463 -0.021 0.657 -1.754 -1.188 6.339 18.914 0.823 4.809 6.052 5.703 1464 0.000 -0.492 1.380 -2.190 0.241 -0.748 -0.062 0.322 -1.814 3.424 1465 0.002 0.158 -0.750 1.083 3.724-10.844 0.839 -0.383 -0.201 -2.943 1466 -0.002 -0.014 -0.071 -0.298 0.252 0.713 0.047 1.528 0.030 -4.070 1467 0.002 0.013 -0.011 0.045 -0.175 -0.002 0.631 0.106 1.593 2.441 1468 0.004 -0.952 -0.637 -0.115 -1.722 -0.742 0.644 -1.393 -2.006 -4.532 1469 0.003 0.306 0.433 -0.074 -4.768 3.949 -2.442 0.382 0.335 2.595 1470 -0.003 0.017 -0.334 -0.194 0.139 -0.075 0.308 0.472 -1.258 -1.447 1471 -0.002 0.051 -0.345 0.085 -0.409 0.217 0.035 -1.907 0.533 2.937 1472 11 1473 5.630 1474 19.297 1475 -9.293 1476 1.032 1477 -0.311 1478 2.937 1479 0.055 1480 -9.635 1481 4.468 1482 2.947 1483 0.257 1484 1485 MO's with symmetry 6 1486 1487 1 2 3 4 5 6 7 1488 0.800 -1.677 -0.224 -0.063 0.243 3.278 -2.442 1489 -0.521 1.911 9.448 2.251 3.385 -2.047 0.195 1490 0.006 -0.153 0.399 0.292 -0.040 3.308 5.604 1491 1.196 0.540 -0.810 -1.421 -0.634 1.471 13.965 1492 0.009 -0.396-11.937 0.758 -1.865 -0.676 -7.206 1493 -0.058 0.430 -0.418 -0.159 -1.633 0.707 -1.882 1494 -0.016 0.099 0.094 -0.786 0.531 1.829 -0.062 1495 1496 MO's with symmetry 7 1497 1498 1 2 3 4 1499 1.607 -0.712 1.736 0.601 1500 -0.564 2.722 -0.056 -0.306 1501 0.020 -0.223 -1.405 2.555 1502 0.011 -0.151 -0.503 -2.091 1503 1504 MO's with symmetry 8 1505 1506 1 2 1507 0.625 2.471 1508 0.598 -2.312 1509 Projecting final (MO2) on initial (MO1) occupied orbitals 1510 Part of CMO2 that is spanned by CMO1 1511 Symmetry = 1 1512 =================== 15130 1 0.9999999868570483E+00 0.9999886947636474E+00 0.9999759632744055E+00 0.2935825203250459E+00 1514 1515 Symmetry = 2 1516 =================== 15170 1 0.9999707353304870E+00 0.3241331294253792E+00 1518 Symmetry = 3 1519 =================== 15200 1 0.9994940254740132E+00 1521 Symmetry = 5 1522 =================== 15230 1 0.9999999639739783E+00 0.9999773760677547E+00 0.2826430261694582E+00 0.1024284925119517E+00 1524 1525 Symmetry = 6 1526 =================== 15270 1 0.9999441254944241E+00 0.2546790509972184E+00 1528 Symmetry = 7 1529 =================== 15300 1 0.6673910613587100E+00 1531 1532 Projecting final (MO2) on initial (MO1) active orbitals 1533 Part of CMO2 that is spanned by CMO1 1534 Symmetry = 1 1535 =================== 15360 1 0.9999880167570948E+00 0.9996132762359521E+00 0.2935824797057023E+00 1537 Symmetry = 2 1538 =================== 15390 1 0.9999707353304862E+00 0.3241331294253792E+00 1540 Symmetry = 3 1541 =================== 15420 1 0.9994940254740137E+00 1543 Symmetry = 5 1544 =================== 15450 1 0.9999341189499635E+00 0.2826430177935662E+00 0.1024284559616207E+00 1546 Symmetry = 6 1547 =================== 15480 1 0.9999441254944241E+00 0.2546790509972184E+00 1549 Symmetry = 7 1550 =================== 15510 1 0.6673910613587100E+00 1552 1553 1554 Summary of MCSCF convergence: 1555 ============================== 1556 Iter Orb-gradient Orb-step CI-gradient Energy 1557 ========================================================== 1558 1 .521E-01 .714E+00 .611E-06 -76.777936013521 1559 2 .655E-01 .735E+00 .457E-06 -76.810358269215 1560 3 .380E-01 .103E+01 .426E-06 -76.837987182395 1561 4 .183E-01 .702E-01 .760E-06 -76.852047376559 1562 5 .493E-02 .226E-01 .606E-06 -76.852227406028 1563 6 .138E-02 .848E-02 .892E-06 -76.852243033667 1564 7 .399E-03 .324E-02 .308E-06 -76.852245043118 1565 8 .121E-03 .127E-02 .519E-06 -76.852245327036 1566 9 .381E-04 .583E-03 .982E-06 -76.852245370704 1567 1568 1569 Final energy = -76.852245379403 1570 Final norm of orbital gradient = 0.000014178350 1571 Final, final, final orbitals: 1572 MO - AO transformation matrix 1573 ------------------------------ 1574 1575 MO's with symmetry 1 1576 1577 1 2 3 4 5 6 7 8 9 10 1578 0.993 -0.112 0.031 0.154 0.107 -0.513 -0.345 0.284 -0.408 -1.356 1579 0.000 0.782 -0.155 1.521 0.801 -2.041 -1.338 0.970 -1.182 -3.913 1580 -0.004 -0.457 -0.100 -1.415 1.366 6.179 5.398 -0.688 2.762 5.695 1581 -0.017 -0.151 1.026 0.977 -0.548 0.276 0.228 -0.047 -0.158 2.514 1582 0.003 -0.012 -0.408 -0.790 2.442 1.163 1.280 1.303 0.548 -0.663 1583 0.009 0.016 -0.003 0.181 0.054 -0.040 0.115 -0.864 -0.162 3.300 1584 -0.003 -0.006 0.010 -0.078 -0.018 -0.306 0.517 0.059 1.034 -0.907 1585 0.002 0.645 0.553 -0.762 -0.522 -1.370 -0.418 -0.549 -2.347 -1.041 1586 0.002 -0.234 -0.148 0.357 -0.943 -1.924 -2.836 0.607 0.771 -0.742 1587 0.001 -0.019 -0.016 -0.203 -0.097 -0.050 0.286 -0.066 -0.983 1.720 1588 -0.007 -0.025 -0.017 -0.487 -0.168 -0.043 -0.225 -0.631 0.263 -2.348 1589 11 1590 3.630 1591 12.073 1592 -7.014 1593 3.651 1594 -1.538 1595 -0.115 1596 0.731 1597 -8.633 1598 4.569 1599 1.722 1600 1.748 1601 1602 MO's with symmetry 2 1603 1604 1 2 3 4 5 6 7 1605 0.810 -1.611 -0.048 0.118 0.097 0.561 -4.279 1606 -0.353 1.348 2.624 -1.996 -0.803 0.323 1.217 1607 -0.026 0.410 -0.097 0.611 0.729 0.719 1.232 1608 0.767 1.183 -1.837 -0.172 0.576 0.288 8.157 1609 -0.178 -0.854 -3.762 4.946 -0.657 -1.481 -3.416 1610 -0.047 0.435 -0.219 -0.008 1.401 -0.578 -1.605 1611 -0.037 0.228 -0.151 -0.216 0.214 1.513 -1.107 1612 1613 MO's with symmetry 3 1614 1615 1 2 3 4 1616 0.902 -1.066 0.193 2.298 1617 -0.122 1.398 -0.275 -0.890 1618 -0.039 0.187 0.658 1.134 1619 0.031 -0.180 0.415 -1.783 1620 1621 MO's with symmetry 4 1622 1623 1 2 1624 0.788 -1.072 1625 0.131 1.742 1626 1627 MO's with symmetry 5 1628 1629 1 2 3 4 5 6 7 8 9 10 1630 0.999 0.116 -0.036 0.418 -0.505 0.078 0.088 -0.241 -0.151 -0.944 1631 -0.003 -0.456 0.728 2.476 -1.908 0.186 0.167 -0.653 0.089 -3.247 1632 -0.021 0.657 -1.754 -1.188 6.339 18.914 0.823 4.809 6.052 5.703 1633 0.000 -0.492 1.380 -2.190 0.241 -0.748 -0.062 0.322 -1.814 3.424 1634 0.002 0.158 -0.750 1.083 3.724-10.844 0.839 -0.383 -0.201 -2.943 1635 -0.002 -0.014 -0.071 -0.298 0.252 0.713 0.047 1.528 0.030 -4.070 1636 0.002 0.013 -0.011 0.045 -0.175 -0.002 0.631 0.106 1.593 2.441 1637 0.004 -0.952 -0.637 -0.115 -1.722 -0.742 0.644 -1.393 -2.006 -4.532 1638 0.003 0.306 0.433 -0.074 -4.768 3.949 -2.442 0.382 0.335 2.595 1639 -0.003 0.017 -0.334 -0.194 0.139 -0.075 0.308 0.472 -1.258 -1.447 1640 -0.002 0.051 -0.345 0.085 -0.409 0.217 0.035 -1.907 0.533 2.937 1641 11 1642 5.630 1643 19.297 1644 -9.293 1645 1.032 1646 -0.311 1647 2.937 1648 0.055 1649 -9.635 1650 4.468 1651 2.947 1652 0.257 1653 1654 MO's with symmetry 6 1655 1656 1 2 3 4 5 6 7 1657 0.800 -1.677 -0.224 -0.063 0.243 3.278 -2.442 1658 -0.521 1.911 9.448 2.251 3.385 -2.047 0.195 1659 0.006 -0.153 0.399 0.292 -0.040 3.308 5.604 1660 1.196 0.540 -0.810 -1.421 -0.634 1.471 13.965 1661 0.009 -0.396-11.937 0.758 -1.865 -0.676 -7.206 1662 -0.058 0.430 -0.418 -0.159 -1.633 0.707 -1.882 1663 -0.016 0.099 0.094 -0.786 0.531 1.829 -0.062 1664 1665 MO's with symmetry 7 1666 1667 1 2 3 4 1668 1.607 -0.712 1.736 0.601 1669 -0.564 2.722 -0.056 -0.306 1670 0.020 -0.223 -1.405 2.555 1671 0.011 -0.151 -0.503 -2.091 1672 1673 MO's with symmetry 8 1674 1675 1 2 1676 0.625 2.471 1677 0.598 -2.312 1678 1679 1680 1681 *************************** 1682 * * 1683 * Summary of calculations * 1684 * * 1685 *************************** 1686 1687 Space Form of calc. E(final) Error norm Converged? 1688 --------------------------------------------------------------- 1689 1 MCSCF -76.852245379403 0.14651E-04 + 1690 1691 Information about COPVEC calls: 1692 =============================== 1693 1694 Number of calls = .418E+06 1695 Number of R*8 words copied = .699E+08 1696 1697 Information about MATML7 calls: 1698 ================================ 1699 1700 Number of calls= 53520084.000000000 1701 Number of flops executed = .206E+11 1702 Average row length of C = .212E+02 1703 Average column length of C = .256E+01 1704 Average number of operations per element of C = .840E+01 1705 Average number of operations per per call = .384E+03 1706 Number of seconds spent in MATML7 = .128E+02 1707 Average MFLOPS = .161E+04 1708 ======== 1709 MATCG: 1710 ======== 1711 1712 Number of calls = 3340690 1713 Number of operations = .519E+09 1714 1715 ======== 1716 MATCAS: 1717 ======== 1718 1719 Number of calls = 1831050 1720 Number of operations = .273E+09 1721 1722 ============ 1723 ADD_SKAIIB: 1724 ============ 1725 1726 Number of calls = 736930 1727 Number of operations = .904E+09 1728 1729 ============ 1730 GET_CKAJJB: 1731 ============ 1732 1733 Number of calls = 732558 1734 Number of operations = .153E+10 1735 1736 ========== 1737 COPVEC: 1738 ========== 1739 1740 Number of calls = 417744 1741 Number of operations = .699E+08 1742 1743 ========== 1744 SETVEC: 1745 ========== 1746 1747 Number of calls = 1902170 1748 Number of operations = .207E+10 1749 1750 ========== 1751 SCALVE: 1752 ========== 1753 1754 Number of calls = 4362 1755 Number of operations = .149E+08 1756 1757 ======== 1758 TRPMT: 1759 ======== 1760 1761 Number of calls = 6763 1762 Number of operations = .543E+08 1763 1764 ======================= 1765 I/O traffic (R*8) words 1766 ======================= 1767 1768 Number of words written by TODSCP =.000E+00 1769 Number of words written by TODSC =.000E+00 1770---------------------------------------------- 1771 Number of words written by TODSC* =.000E+00 1772---------------------------------------------- 1773 1774 Number of words read by FRMDSC =.000E+00 1775 Number of words read by FRMDSC2 =.000E+00 1776 Number of words read by FRMDSCE =.000E+00 1777 Number of words read by FRMDSCO =.000E+00 1778---------------------------------------------- 1779 Number of words read by FRMDSC* =.000E+00 1780---------------------------------------------- 1781 1782 ROUTINE CALLS CPU I/O 1783 REST 1 0.01 0.00 1784 STRTY 1 0.00 0.00 1785 GNOCCL 1 0.00 0.00 1786 STRIN 1 0.00 0.00 1787 STIN2 1 0.00 0.00 1788 SPGPA 1 0.00 0.00 1789 LCISP 1 0.00 0.00 1790 NGASD 8 0.00 0.00 1791 MO1 1 0.01 0.00 1792 MO1GA 1 0.00 0.00 1793 MO2 1 1.26 0.00 1794 MO2GA 1 0.03 0.00 1795 TRAIN 26 0.14 0.00 1796 GETIN 132127 0.12 0.00 1797 gin2a 132127 0.09 0.00 1798 MCSCF 1 0.01 0.00 1799 ORBTR 35 0.01 0.00 1800 gasci 11 0.00 0.00 1801 CIDIA 11 0.04 0.00 1802 GETST 3330 0.00 0.00 1803 CIEIG 11 0.00 0.00 1804 MINDV 11 0.18 0.00 1805 MV7 77 0.01 0.00 1806 RASSG 77 0.00 0.00 1807 SBLOK 616 0.04 0.00 1808 SBLOS 616 0.05 0.00 1809 GSTBL 5720 0.02 0.00 1810 SDCMR 5664 0.00 0.00 1811 tr3g2 5664 0.29 0.00 1812 RSSBE 4872 0.00 0.00 1813 RS2B2 4872 1.34 0.00 1814 SKICK 341666 6.51 0.00 1815 SKAII 736930 0.54 0.00 1816 gdgop 616 0.01 0.00 1817 RS1 609 0.10 0.00 1818 ADAST 124700 0.21 0.00 1819 RS2A 609 0.00 0.00 1820 BB2A4 609 2.51 0.00 1821 H0M1T 66 0.02 0.00 1822 DENSI 11 0.01 0.00 1823 GASDN 11 0.00 0.00 1824 GSDN2 704 0.03 0.00 1825 GSBD1 176 0.07 0.00 1826 GSBDA 176 0.80 0.00 1827 ADADS 268422 0.20 0.00 1828 MATCG 268422 0.22 0.00 1829 GSD2N 704 1.23 0.00 1830 enden 34 0.01 0.00 1831 fmats 10 0.02 0.00 1832 ORBHE 9 0.00 0.00 1833 EIS_D 9 0.01 0.00 1834 e1frf 10 0.00 0.00 1835 1836 Total time in above routines: .162E+02 1837MA usage statistics: 1838 1839 allocation statistics: 1840 heap stack 1841 ---- ----- 1842 current number of blocks 0 0 1843 maximum number of blocks 160 117 1844 current total bytes 0 0 1845 maximum total bytes 2648232 22510104 1846 maximum total K-bytes 2649 22511 1847 maximum total M-bytes 3 23 1848 1849 calls per routine: 1850 182 MA_alloc_get 1851 185 MA_allocate_heap 1852 1666 MA_chop_stack 1853 185 MA_free_heap 1854 0 MA_free_heap_piece 1855 21388 MA_get_index 1856 5 MA_get_mbase 1857 0 MA_get_next_memhandle 1858 0 MA_get_numalign 1859 25 MA_get_pointer 1860 1 MA_init 1861 0 MA_initialized 1862 0 MA_init_memhandle_iterator 1863 246 MA_inquire_avail 1864 1 MA_inquire_heap 1865 0 MA_inquire_heap_check_stack 1866 0 MA_inquire_heap_no_partition 1867 3 MA_inquire_stack 1868 0 MA_inquire_stack_check_heap 1869 0 MA_inquire_stack_no_partition 1870 4956 MA_pop_stack 1871 1 MA_print_stats 1872 21203 MA_push_get 1873 21222 MA_push_stack 1874 3 MA_set_auto_verify 1875 1 MA_set_error_print 1876 3 MA_set_hard_fail 1877 0 MA_set_numalign 1878 17878 MA_sizeof 1879 19 MA_sizeof_overhead 1880 0 MA_summarize_allocated_blocks 1881 0 MA_trace 1882 103639 MA_verify_allocator_stuff 1883 1884 Task times cpu: 16.9s wall: 35.7s 1885 Summary of allocated global arrays 1886----------------------------------- 1887 No active global arrays 1888 1889 1890 1891 GA Statistics for process 0 1892 ------------------------------ 1893 1894 create destroy get put acc scatter gather read&inc 1895calls: 559 559 7.99e+05 2.13e+04 7.01e+05 0 0 3.69e+04 1896number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 1897bytes total: 4.09e+08 7.67e+08 1.66e+07 0.00e+00 0.00e+00 2.95e+05 1898bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1899Max memory consumed for GA by this process: 21934088 bytes 1900MA_summarize_allocated_blocks: starting scan ... 1901MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1902MA usage statistics: 1903 1904 allocation statistics: 1905 heap stack 1906 ---- ----- 1907 current number of blocks 0 0 1908 maximum number of blocks 160 117 1909 current total bytes 0 0 1910 maximum total bytes 2648232 22510104 1911 maximum total K-bytes 2649 22511 1912 maximum total M-bytes 3 23 1913 1914 1915 NWChem Input Module 1916 ------------------- 1917 1918 1919 1920 1921 1922 CITATION 1923 -------- 1924 Please cite the following reference when publishing 1925 results obtained with NWChem: 1926 1927 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1928 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1929 E. Apra, T.L. Windus, W.A. de Jong 1930 "NWChem: a comprehensive and scalable open-source 1931 solution for large scale molecular simulations" 1932 Comput. Phys. Commun. 181, 1477 (2010) 1933 doi:10.1016/j.cpc.2010.04.018 1934 1935 AUTHORS & CONTRIBUTORS 1936 ---------------------- 1937 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 1938 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 1939 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 1940 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, 1941 P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, 1942 R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, 1943 V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 1944 L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, 1945 L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, 1946 K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 1947 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 1948 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 1949 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, 1950 B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, 1951 G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, 1952 Z. Zhang. 1953 1954 Total times cpu: 17.2s wall: 36.0s 1955