1 argument 1 = n2_ccsd.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7 8 9start n2 10 11# Optimize the structure of N2 at MP2, CCSD and CCSD(T) 12# Note that there are not (yet) analytic derivatives for 13# CCSD or CCSD(T) so this proceeds by finite difference 14# of the energy. 15 16geometry 17 symmetry d2h 18 n 0 0 -0.5 19 n 0 0 0.5 20end 21 22#print low 23 24basis spherical 25 n library cc-pvdz 26end 27 28scf 29 lock 30end 31 32mp2 33 freeze core atomic 34 tight 35end 36 37ccsd 38 freeze core atomic 39 thresh 1e-8 40end 41 42driver 43clear 44end 45set tolguess 1e-8 46task mp2 optimize 47 48task ccsd optimize 49 50task ccsd(t) optimize 51 52 53 54================================================================================ 55 56 57 58 59 60 61 Northwest Computational Chemistry Package (NWChem) 6.5 62 ------------------------------------------------------ 63 64 65 Environmental Molecular Sciences Laboratory 66 Pacific Northwest National Laboratory 67 Richland, WA 99352 68 69 Copyright (c) 1994-2014 70 Pacific Northwest National Laboratory 71 Battelle Memorial Institute 72 73 NWChem is an open-source computational chemistry package 74 distributed under the terms of the 75 Educational Community License (ECL) 2.0 76 A copy of the license is included with this distribution 77 in the LICENSE.TXT file 78 79 ACKNOWLEDGMENT 80 -------------- 81 82 This software and its documentation were developed at the 83 EMSL at Pacific Northwest National Laboratory, a multiprogram 84 national laboratory, operated for the U.S. Department of Energy 85 by Battelle under Contract Number DE-AC05-76RL01830. Support 86 for this work was provided by the Department of Energy Office 87 of Biological and Environmental Research, Office of Basic 88 Energy Sciences, and the Office of Advanced Scientific Computing. 89 90 91 Job information 92 --------------- 93 94 hostname = moser 95 program = /home/edo/nwchem-6.5/bin/LINUX64/nwchem 96 date = Thu Sep 4 11:01:32 2014 97 98 compiled = Thu_Aug_28_21:54:58_2014 99 source = /home/edo/nwchem-6.5 100 nwchem branch = 6.5 101 nwchem revision = 26025 102 ga revision = 10501 103 input = n2_ccsd.nw 104 prefix = n2. 105 data base = ./n2.db 106 status = startup 107 nproc = 2 108 time left = -1s 109 110 111 112 Memory information 113 ------------------ 114 115 heap = 13107200 doubles = 100.0 Mbytes 116 stack = 13107197 doubles = 100.0 Mbytes 117 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 118 total = 52428797 doubles = 400.0 Mbytes 119 verify = yes 120 hardfail = no 121 122 123 Directory information 124 --------------------- 125 126 0 permanent = . 127 0 scratch = . 128 129 130 131 132 NWChem Input Module 133 ------------------- 134 135 136 137 Scaling coordinates for geometry "geometry" by 1.889725989 138 (inverse scale = 0.529177249) 139 140 Turning off AUTOSYM since 141 SYMMETRY directive was detected! 142 143 144 ------ 145 auto-z 146 ------ 147 148 149 Geometry "geometry" -> "" 150 ------------------------- 151 152 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 153 154 No. Tag Charge X Y Z 155 ---- ---------------- ---------- -------------- -------------- -------------- 156 1 n 7.0000 0.00000000 0.00000000 -0.50000000 157 2 n 7.0000 0.00000000 0.00000000 0.50000000 158 159 Atomic Mass 160 ----------- 161 162 n 14.003070 163 164 165 Effective nuclear repulsion energy (a.u.) 25.9296852010 166 167 Nuclear Dipole moment (a.u.) 168 ---------------------------- 169 X Y Z 170 ---------------- ---------------- ---------------- 171 0.0000000000 0.0000000000 0.0000000000 172 173 Symmetry information 174 -------------------- 175 176 Group name D2h 177 Group number 26 178 Group order 8 179 No. of unique centers 1 180 181 Symmetry unique atoms 182 183 1 184 185 186 187 Z-matrix (autoz) 188 -------- 189 190 Units are Angstrom for bonds and degrees for angles 191 192 Type Name I J K L M Value 193 ----------- -------- ----- ----- ----- ----- ----- ---------- 194 1 Stretch 1 2 1.00000 195 196 197 XYZ format geometry 198 ------------------- 199 2 200 geometry 201 n 0.00000000 0.00000000 -0.50000000 202 n 0.00000000 0.00000000 0.50000000 203 204 ============================================================================== 205 internuclear distances 206 ------------------------------------------------------------------------------ 207 center one | center two | atomic units | angstroms 208 ------------------------------------------------------------------------------ 209 2 n | 1 n | 1.88973 | 1.00000 210 ------------------------------------------------------------------------------ 211 number of included internuclear distances: 1 212 ============================================================================== 213 214 215 216 library name resolved from: environment 217 library file name is: </usr/share/nwchem/libraries/> 218 219 Basis "ao basis" -> "" (spherical) 220 ----- 221 n (Nitrogen) 222 ------------ 223 Exponent Coefficients 224 -------------- --------------------------------------------------------- 225 1 S 9.04600000E+03 0.000700 226 1 S 1.35700000E+03 0.005389 227 1 S 3.09300000E+02 0.027406 228 1 S 8.77300000E+01 0.103207 229 1 S 2.85600000E+01 0.278723 230 1 S 1.02100000E+01 0.448540 231 1 S 3.83800000E+00 0.278238 232 1 S 7.46600000E-01 0.015440 233 234 2 S 9.04600000E+03 -0.000153 235 2 S 1.35700000E+03 -0.001208 236 2 S 3.09300000E+02 -0.005992 237 2 S 8.77300000E+01 -0.024544 238 2 S 2.85600000E+01 -0.067459 239 2 S 1.02100000E+01 -0.158078 240 2 S 3.83800000E+00 -0.121831 241 2 S 7.46600000E-01 0.549003 242 243 3 S 2.24800000E-01 1.000000 244 245 4 P 1.35500000E+01 0.039919 246 4 P 2.91700000E+00 0.217169 247 4 P 7.97300000E-01 0.510319 248 249 5 P 2.18500000E-01 1.000000 250 251 6 D 8.17000000E-01 1.000000 252 253 254 255 Summary of "ao basis" -> "" (spherical) 256 ------------------------------------------------------------------------------ 257 Tag Description Shells Functions and Types 258 ---------------- ------------------------------ ------ --------------------- 259 n cc-pvdz 6 14 3s2p1d 260 261 262 263 Deleted DRIVER restart files 264 265 266 267 NWChem Geometry Optimization 268 ---------------------------- 269 270 271 maximum gradient threshold (gmax) = 0.000450 272 rms gradient threshold (grms) = 0.000300 273 maximum cartesian step threshold (xmax) = 0.001800 274 rms cartesian step threshold (xrms) = 0.001200 275 fixed trust radius (trust) = 0.300000 276 maximum step size to saddle (sadstp) = 0.100000 277 energy precision (eprec) = 1.0D-07 278 maximum number of steps (nptopt) = 20 279 initial hessian option (inhess) = 0 280 line search option (linopt) = 1 281 hessian update option (modupd) = 1 282 saddle point option (modsad) = 0 283 initial eigen-mode to follow (moddir) = 0 284 initial variable to follow (vardir) = 0 285 follow first negative mode (firstneg) = T 286 apply conjugacy (opcg) = F 287 source of zmatrix = autoz 288 289 290 ------------------- 291 Energy Minimization 292 ------------------- 293 294 295 Names of Z-matrix variables 296 1 297 298 Variables with the same non-blank name are constrained to be equal 299 300 301 Using diagonal initial Hessian 302 Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 303 304 -------- 305 Step 0 306 -------- 307 308 309 Geometry "geometry" -> "geometry" 310 --------------------------------- 311 312 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 313 314 No. Tag Charge X Y Z 315 ---- ---------------- ---------- -------------- -------------- -------------- 316 1 n 7.0000 0.00000000 0.00000000 -0.50000000 317 2 n 7.0000 0.00000000 0.00000000 0.50000000 318 319 Atomic Mass 320 ----------- 321 322 n 14.003070 323 324 325 Effective nuclear repulsion energy (a.u.) 25.9296852010 326 327 Nuclear Dipole moment (a.u.) 328 ---------------------------- 329 X Y Z 330 ---------------- ---------------- ---------------- 331 0.0000000000 0.0000000000 0.0000000000 332 333 Symmetry information 334 -------------------- 335 336 Group name D2h 337 Group number 26 338 Group order 8 339 No. of unique centers 1 340 341 Symmetry unique atoms 342 343 1 344 345 NWChem SCF Module 346 ----------------- 347 348 349 350 ao basis = "ao basis" 351 functions = 28 352 atoms = 2 353 closed shells = 7 354 open shells = 0 355 charge = 0.00 356 wavefunction = RHF 357 input vectors = atomic 358 output vectors = ./n2.movecs 359 use symmetry = T 360 symmetry adapt = T 361 lock orbitals = T 362 363 364 Summary of "ao basis" -> "ao basis" (spherical) 365 ------------------------------------------------------------------------------ 366 Tag Description Shells Functions and Types 367 ---------------- ------------------------------ ------ --------------------- 368 n cc-pvdz 6 14 3s2p1d 369 370 371 Symmetry analysis of basis 372 -------------------------- 373 374 ag 7 375 au 1 376 b1g 1 377 b1u 7 378 b2g 3 379 b2u 3 380 b3g 3 381 b3u 3 382 383 384 Forming initial guess at 0.2s 385 386 387 Superposition of Atomic Density Guess 388 ------------------------------------- 389 390 Sum of atomic energies: -108.60004629 391 392 Non-variational initial energy 393 ------------------------------ 394 395 Total energy = -109.464454 396 1-e energy = -198.056589 397 2-e energy = 62.662450 398 HOMO = -0.442418 399 LUMO = 0.075286 400 401 402 Symmetry analysis of molecular orbitals - initial 403 ------------------------------------------------- 404 405 406 !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated 407 408 Symmetry fudging 409 410 !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated 411 412 Numbering of irreducible representations: 413 414 1 ag 2 au 3 b1g 4 b1u 5 b2g 415 6 b2u 7 b3g 8 b3u 416 417 Orbital symmetries: 418 419 1 ag 2 b1u 3 ag 4 b1u 5 b3u 420 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 421 11 ag 12 b3u 13 b2u 14 ag 15 b2g 422 16 b3g 17 b1u 423 424 425 Starting SCF solution at 0.3s 426 427 428 429 ---------------------------------------------- 430 Quadratically convergent ROHF 431 432 Convergence threshold : 1.000E-08 433 Maximum no. of iterations : 30 434 Final Fock-matrix accuracy: 1.000E-10 435 ---------------------------------------------- 436 437 438 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 439 440 441 Integral file = ./n2.aoints.0 442 Record size in doubles = 65536 No. of integs per rec = 43688 443 Max. records in memory = 2 Max. records in file = 9144 444 No. of bits per label = 8 No. of bits per value = 64 445 446 447File balance: exchanges= 0 moved= 0 time= 0.0 448 449 450 iter energy gnorm gmax time 451 ----- ------------------- --------- --------- -------- 452 1 -108.9211771629 3.69D-01 1.95D-01 0.2 453 2 -108.9293941830 7.99D-02 4.42D-02 0.2 454 3 -108.9298381866 1.48D-03 9.41D-04 0.2 455 4 -108.9298383335 4.85D-07 2.34D-07 0.2 456 5 -108.9298383335 2.40D-10 9.66D-11 0.3 457 movecs_lock 20 18 458 movecs_lock 18 19 459 movecs_lock 19 20 460 movecs_lock 22 21 461 movecs_lock 21 22 462 movecs_lock 27 26 463 movecs_lock 26 27 464 465 466 Final RHF results 467 ------------------ 468 469 Total SCF energy = -108.929838333501 470 One-electron energy = -198.656113564090 471 Two-electron energy = 63.796590029604 472 Nuclear repulsion energy = 25.929685200985 473 474 Time for solution = 0.3s 475 476 477 478 Symmetry analysis of molecular orbitals - final 479 ----------------------------------------------- 480 481 Numbering of irreducible representations: 482 483 1 ag 2 au 3 b1g 4 b1u 5 b2g 484 6 b2u 7 b3g 8 b3u 485 486 Orbital symmetries: 487 488 1 ag 2 b1u 3 ag 4 b1u 5 b3u 489 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 490 11 ag 12 b3u 13 b2u 14 ag 15 b2g 491 16 b3g 17 b1u 492 493 Final eigenvalues 494 ----------------- 495 496 1 497 1 -15.6559 498 2 -15.6494 499 3 -1.5441 500 4 -0.7411 501 5 -0.6537 502 6 -0.6537 503 7 -0.6336 504 8 0.2307 505 9 0.2307 506 10 0.6167 507 11 0.7857 508 12 0.8408 509 13 0.8408 510 14 1.0062 511 15 1.0774 512 16 1.0774 513 17 1.2982 514 515 ROHF Final Molecular Orbital Analysis 516 ------------------------------------- 517 518 Vector 2 Occ=2.000000D+00 E=-1.564938D+01 Symmetry=b1u 519 MO Center= -2.2D-21, 1.9D-21, 1.5D-17, r^2= 2.7D-01 520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 521 ----- ------------ --------------- ----- ------------ --------------- 522 1 0.709124 1 N s 15 -0.709124 2 N s 523 524 Vector 3 Occ=2.000000D+00 E=-1.544114D+00 Symmetry=ag 525 MO Center= 1.4D-33, 3.7D-33, 5.7D-17, r^2= 3.9D-01 526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 527 ----- ------------ --------------- ----- ------------ --------------- 528 2 0.330809 1 N s 16 0.330809 2 N s 529 6 0.240637 1 N pz 20 -0.240637 2 N pz 530 3 0.170869 1 N s 17 0.170869 2 N s 531 532 Vector 4 Occ=2.000000D+00 E=-7.410699D-01 Symmetry=b1u 533 MO Center= -1.4D-17, 1.6D-16, 4.7D-16, r^2= 1.2D+00 534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 535 ----- ------------ --------------- ----- ------------ --------------- 536 3 0.418647 1 N s 17 -0.418647 2 N s 537 2 0.311639 1 N s 16 -0.311639 2 N s 538 6 -0.233621 1 N pz 20 -0.233621 2 N pz 539 540 Vector 5 Occ=2.000000D+00 E=-6.537220D-01 Symmetry=b3u 541 MO Center= -1.7D-18, -9.0D-32, -2.4D-17, r^2= 8.2D-01 542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 543 ----- ------------ --------------- ----- ------------ --------------- 544 4 0.435052 1 N px 18 0.435052 2 N px 545 7 0.233372 1 N px 21 0.233372 2 N px 546 547 Vector 6 Occ=2.000000D+00 E=-6.537220D-01 Symmetry=b2u 548 MO Center= -4.3D-32, -3.7D-18, -3.6D-17, r^2= 8.2D-01 549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 550 ----- ------------ --------------- ----- ------------ --------------- 551 5 0.435052 1 N py 19 0.435052 2 N py 552 8 0.233372 1 N py 22 0.233372 2 N py 553 554 Vector 7 Occ=2.000000D+00 E=-6.335783D-01 Symmetry=ag 555 MO Center= -2.3D-17, -3.7D-17, -9.5D-16, r^2= 1.2D+00 556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 557 ----- ------------ --------------- ----- ------------ --------------- 558 6 0.452374 1 N pz 20 -0.452374 2 N pz 559 3 -0.348192 1 N s 17 -0.348192 2 N s 560 9 0.202258 1 N pz 23 -0.202258 2 N pz 561 562 Vector 8 Occ=0.000000D+00 E= 2.306659D-01 Symmetry=b2g 563 MO Center= -6.6D-18, -3.6D-34, 8.4D-17, r^2= 1.4D+00 564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 565 ----- ------------ --------------- ----- ------------ --------------- 566 7 0.776773 1 N px 21 -0.776773 2 N px 567 4 0.412958 1 N px 18 -0.412958 2 N px 568 569 Vector 9 Occ=0.000000D+00 E= 2.306659D-01 Symmetry=b3g 570 MO Center= -4.1D-33, -7.5D-17, -1.5D-16, r^2= 1.4D+00 571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 572 ----- ------------ --------------- ----- ------------ --------------- 573 8 0.776773 1 N py 22 -0.776773 2 N py 574 5 0.412958 1 N py 19 -0.412958 2 N py 575 576 Vector 10 Occ=0.000000D+00 E= 6.167017D-01 Symmetry=b1u 577 MO Center= -3.3D-32, -1.2D-19, 9.1D-16, r^2= 3.3D+00 578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 579 ----- ------------ --------------- ----- ------------ --------------- 580 3 5.301656 1 N s 17 -5.301656 2 N s 581 9 3.092055 1 N pz 23 3.092055 2 N pz 582 2 0.160685 1 N s 16 -0.160685 2 N s 583 584 Vector 11 Occ=0.000000D+00 E= 7.857106D-01 Symmetry=ag 585 MO Center= 2.0D-18, 4.6D-18, -1.1D-15, r^2= 2.2D+00 586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 587 ----- ------------ --------------- ----- ------------ --------------- 588 9 1.027816 1 N pz 23 -1.027816 2 N pz 589 6 -0.419558 1 N pz 20 0.419558 2 N pz 590 2 -0.317411 1 N s 16 -0.317411 2 N s 591 1 -0.166129 1 N s 15 -0.166129 2 N s 592 593 Vector 12 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b3u 594 MO Center= 2.8D-17, -7.0D-34, -9.0D-17, r^2= 1.7D+00 595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 596 ----- ------------ --------------- ----- ------------ --------------- 597 7 -0.616912 1 N px 21 -0.616912 2 N px 598 4 0.609249 1 N px 18 0.609249 2 N px 599 600 Vector 13 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b2u 601 MO Center= -1.3D-34, 3.6D-17, -3.5D-18, r^2= 1.7D+00 602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 603 ----- ------------ --------------- ----- ------------ --------------- 604 8 -0.616912 1 N py 22 -0.616912 2 N py 605 5 0.609249 1 N py 19 0.609249 2 N py 606 607 Vector 14 Occ=0.000000D+00 E= 1.006155D+00 Symmetry=ag 608 MO Center= -3.1D-17, -6.7D-17, 1.5D-15, r^2= 1.7D+00 609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 610 ----- ------------ --------------- ----- ------------ --------------- 611 2 1.033052 1 N s 16 1.033052 2 N s 612 3 -0.920008 1 N s 17 -0.920008 2 N s 613 1 0.425187 1 N s 15 0.425187 2 N s 614 6 -0.296096 1 N pz 20 0.296096 2 N pz 615 9 0.170592 1 N pz 23 -0.170592 2 N pz 616 617 Vector 15 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b2g 618 MO Center= -1.9D-18, 5.1D-36, 3.6D-17, r^2= 1.9D+00 619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 620 ----- ------------ --------------- ----- ------------ --------------- 621 7 1.224618 1 N px 21 -1.224618 2 N px 622 4 -0.738307 1 N px 18 0.738307 2 N px 623 624 Vector 16 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b3g 625 MO Center= 2.8D-36, 4.7D-18, 1.0D-16, r^2= 1.9D+00 626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 627 ----- ------------ --------------- ----- ------------ --------------- 628 8 1.224618 1 N py 22 -1.224618 2 N py 629 5 -0.738307 1 N py 19 0.738307 2 N py 630 631 Vector 17 Occ=0.000000D+00 E= 1.298243D+00 Symmetry=b1u 632 MO Center= 3.1D-19, 8.0D-19, -2.1D-17, r^2= 1.2D+00 633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 634 ----- ------------ --------------- ----- ------------ --------------- 635 3 2.692041 1 N s 17 -2.692041 2 N s 636 9 0.753423 1 N pz 23 0.753423 2 N pz 637 6 0.696379 1 N pz 20 0.696379 2 N pz 638 2 -0.487314 1 N s 16 0.487314 2 N s 639 1 -0.275685 1 N s 15 0.275685 2 N s 640 641 642 center of mass 643 -------------- 644 x = 0.00000000 y = 0.00000000 z = 0.00000000 645 646 moments of inertia (a.u.) 647 ------------------ 648 25.002931767121 0.000000000000 0.000000000000 649 0.000000000000 25.002931767121 0.000000000000 650 0.000000000000 0.000000000000 0.000000000000 651 652 Mulliken analysis of the total density 653 -------------------------------------- 654 655 Atom Charge Shell Charges 656 ----------- ------ ------------------------------------------------------- 657 1 N 7 7.00 2.00 0.83 0.87 2.24 0.97 0.07 658 2 N 7 7.00 2.00 0.83 0.87 2.24 0.97 0.07 659 660 Multipole analysis of the density wrt the origin 661 ------------------------------------------------ 662 663 L x y z total open nuclear 664 - - - - ----- ---- ------- 665 0 0 0 0 -0.000000 0.000000 14.000000 666 667 1 1 0 0 0.000000 0.000000 0.000000 668 1 0 1 0 -0.000000 0.000000 0.000000 669 1 0 0 1 -0.000000 0.000000 0.000000 670 671 2 2 0 0 -7.268248 0.000000 0.000000 672 2 1 1 0 -0.000000 0.000000 0.000000 673 2 1 0 1 -0.000000 0.000000 0.000000 674 2 0 2 0 -7.268248 0.000000 0.000000 675 2 0 1 1 -0.000000 0.000000 0.000000 676 2 0 0 2 -8.569065 0.000000 12.498725 677 678 679 Parallel integral file used 2 records with 0 large values 680 681 NWChem MP2 Semi-direct Energy/Gradient Module 682 --------------------------------------------- 683 684 685 Basis functions = 28 686 Molecular orbitals = 28 687 Frozen core = 2 688 Frozen virtuals = 0 689 Active alpha occupied = 5 690 Active beta occupied = 5 691 Active alpha virtual = 21 692 Active beta virtual = 21 693 Use MO symmetry = T 694 Use skeleton AO sym = T 695 696 AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 697 698 GA uses MA = F GA memory limited = T 699 700 Available: 701 local mem= 2.62D+07 702 global mem= 2.62D+07 703 local disk= 6.31D+08 704 1 passes of 5: 1920029 5793 34974. 705 706 Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.7s 707Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s 708 Done moints_semi at 0.9s 709 Done maket at 0.9s 710 Done pijab at 0.9s 711 Done wijab at 0.9s 712 Done lai at 0.9s 713 Done nonsep at 1.2s 714 Done multipass loop at 1.2s 715 716 717 ------------------------------------------- 718 SCF energy -108.929838333501 719 Correlation energy -0.279001151892 720 Singlet pairs -0.168636466510 721 Triplet pairs -0.110364685382 722 Total MP2 energy -109.208839485393 723 ------------------------------------------- 724 725 726 727 --------------------------------------------------- 728 Spin Component Scaled (SCS) MP2 729 Same spin pairs -0.073576456921 730 Same spin scaling factor 0.333333333333 731 Opposite spin pairs -0.205424694971 732 Opposite spin scaling fact. 1.200000000000 733 SCS-MP2 correlation energy -0.271035119605 734 Total SCS-MP2 energy -109.200873453106 735 --------------------------------------------------- 736 737 NWChem CPHF Module 738 ------------------ 739 740 741 scftype = RHF 742 nclosed = 7 743 nopen = 0 744 variables = 147 745 tolerance = 1.0D-06 746 max. iter = 100 747 748 749 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 750 751 752 Integral file = ./n2.aoints.0 753 Record size in doubles = 65536 No. of integs per rec = 43688 754 Max. records in memory = 2 Max. records in file = 9144 755 No. of bits per label = 8 No. of bits per value = 64 756 757 758File balance: exchanges= 0 moved= 0 time= 0.0 759 760 SCF residual: 2.404585583001321E-010 761 762 ----- linear solve (tol: 1.0E-06 prod-acc: 8.6E-14) ----- 763 764 iter nbas rnorm rnorm-scal ratio time 765 ---- ---- ----------- ----------- --------- ------- 766 1 1 1.7870E-02 1.7116E-01 0.0000 1.1 767 2 2 3.1538E-03 3.0208E-02 0.1765 1.1 768 3 3 5.4853E-04 5.2539E-03 0.1739 1.1 769 4 4 6.6079E-05 6.3291E-04 0.1205 1.1 770 5 5 5.8602E-06 5.6129E-05 0.0887 1.1 771 6 6 2.9480E-07 2.8236E-06 0.0503 1.1 772 7 7 2.1034E-08 2.0146E-07 0.0714 1.1 773 774 CPHF converged to 2.0D-07 in 7 iters 775 776 777 Parallel integral file used 2 records with 0 large values 778 779 Dipole Moments (a.u.) 780 -------------- 781 Nuclear SCF SCF+MP2 782 ----------- ----------- ----------- 783 X 0.000000 0.000000 0.000000 784 Y 0.000000 -0.000000 -0.000000 785 Z 0.000000 0.000000 0.000000 786 787 788 MP2 RHF natural orbital occupation numbers 789 790 791 1 792 1 2.0000 793 2 2.0000 794 3 1.9884 795 4 1.9731 796 5 1.9722 797 6 1.9466 798 7 1.9466 799 8 0.0475 800 9 0.0475 801 10 0.0162 802 11 0.0105 803 12 0.0074 804 13 0.0068 805 14 0.0068 806 15 0.0063 807 16 0.0050 808 17 0.0050 809 18 0.0026 810 19 0.0026 811 20 0.0016 812 21 0.0016 813 22 0.0013 814 23 0.0013 815 24 0.0012 816 25 0.0006 817 26 0.0004 818 27 0.0004 819 28 0.0001 820 821 MP2 natural orbitals output to ./n2.mp2nos 822 823 Using symmetry 824 825 826 mp2 ENERGY GRADIENTS 827 828 atom coordinates gradient 829 x y z x y z 830 1 n 0.000000 0.000000 -0.944863 0.000000 0.000000 0.521765 831 2 n 0.000000 0.000000 0.944863 0.000000 0.000000 -0.521765 832 833 ---------------------------------------- 834 | Time | 1-e(secs) | 2-e(secs) | 835 ---------------------------------------- 836 | CPU | 0.00 | 0.14 | 837 ---------------------------------------- 838 | WALL | 0.03 | 0.16 | 839 ---------------------------------------- 840 ----------------------- 841 Performance information 842 ----------------------- 843 844 Timer overhead = 0.00D+00 seconds/call 845 846 Nr. of calls CPU time (s) Wall time (s) GFlops 847 --------------- ------------------- ------------------------------ ------------------- 848Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 849mp2: moin 1 1 1 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 850mp2: make 1 1 1 1.40E-2 1.60E-2 1.80E-2 1.82E-2 1.82E-2 1.82E-2 1.82E-2 0.0 0.0 0.0 851mp2: pija 1 1 1 0.0 5.00E-4 1.00E-3 4.04E-4 4.62E-4 5.21E-4 5.21E-4 0.0 0.0 0.0 852mp2: wija 1 1 1 0.0 0.0 0.0 5.04E-4 5.07E-4 5.10E-4 5.10E-4 0.0 0.0 0.0 853mp2: lai 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.95E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 854mp2: back 1 1 1 2.00E-2 2.05E-2 2.10E-2 2.15E-2 2.15E-2 2.15E-2 2.15E-2 0.0 0.0 0.0 855mp2: nons 1 1 1 0.19 0.20 0.21 0.22 0.23 0.24 0.24 0.0 0.0 0.0 856mp2: laif 1 1 1 7.00E-2 7.30E-2 7.60E-2 7.61E-2 7.61E-2 7.61E-2 7.61E-2 0.0 0.0 0.0 857mp2: cphf 1 1 1 0.12 0.12 0.12 0.15 0.15 0.15 0.15 0.0 0.0 0.0 858mp2: wijf 1 1 1 7.30E-2 7.40E-2 7.50E-2 7.51E-2 7.51E-2 7.51E-2 7.51E-2 0.0 0.0 0.0 859mp2: sep 1 1 1 0.16 0.17 0.18 0.21 0.21 0.21 0.21 0.0 0.0 0.0 860mp2: tota 1 1 1 0.93 0.94 0.95 1.1 1.1 1.1 1.1 0.0 0.0 0.0 861 862 The average no. of pstat calls per process was 1.20D+01 863 with a timing overhead of 0.00D+00s 864 865 866@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 867@ ---- ---------------- -------- -------- -------- -------- -------- -------- 868@ 0 -109.20883949 0.0D+00 0.52176 0.52176 0.00000 0.00000 1.7 869 870 871 872 873 Z-matrix (autoz) 874 -------- 875 876 Units are Angstrom for bonds and degrees for angles 877 878 Type Name I J K L M Value Gradient 879 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 880 1 Stretch 1 2 1.00000 -0.52176 881 882 Restricting large step in mode 1 eval= 7.8D-01 step= 6.7D-01 new= 3.0D-01 883 NWChem SCF Module 884 ----------------- 885 886 887 888 ao basis = "ao basis" 889 functions = 28 890 atoms = 2 891 closed shells = 7 892 open shells = 0 893 charge = 0.00 894 wavefunction = RHF 895 input vectors = ./n2.movecs 896 output vectors = ./n2.movecs 897 use symmetry = T 898 symmetry adapt = T 899 lock orbitals = T 900 901 902 Summary of "ao basis" -> "ao basis" (spherical) 903 ------------------------------------------------------------------------------ 904 Tag Description Shells Functions and Types 905 ---------------- ------------------------------ ------ --------------------- 906 n cc-pvdz 6 14 3s2p1d 907 908 909 Symmetry analysis of basis 910 -------------------------- 911 912 ag 7 913 au 1 914 b1g 1 915 b1u 7 916 b2g 3 917 b2u 3 918 b3g 3 919 b3u 3 920 921 922 Forming initial guess at 1.8s 923 924 925 Loading old vectors from job with title : 926 927 928 929 930 Symmetry analysis of molecular orbitals - initial 931 ------------------------------------------------- 932 933 Numbering of irreducible representations: 934 935 1 ag 2 au 3 b1g 4 b1u 5 b2g 936 6 b2u 7 b3g 8 b3u 937 938 Orbital symmetries: 939 940 1 ag 2 b1u 3 ag 4 b1u 5 b3u 941 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 942 11 ag 12 b3u 13 b2u 14 ag 15 b2g 943 16 b3g 17 b1u 944 945 946 Starting SCF solution at 1.8s 947 948 949 950 ---------------------------------------------- 951 Quadratically convergent ROHF 952 953 Convergence threshold : 1.000E-08 954 Maximum no. of iterations : 30 955 Final Fock-matrix accuracy: 1.000E-10 956 ---------------------------------------------- 957 958 959 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 960 961 962 Integral file = ./n2.aoints.0 963 Record size in doubles = 65536 No. of integs per rec = 43688 964 Max. records in memory = 2 Max. records in file = 9144 965 No. of bits per label = 8 No. of bits per value = 64 966 967 968File balance: exchanges= 0 moved= 0 time= 0.0 969 970 971 iter energy gnorm gmax time 972 ----- ------------------- --------- --------- -------- 973 1 -108.9142770537 5.30D-01 2.64D-01 1.5 974 2 -108.9342697556 1.33D-01 8.35D-02 1.5 975 3 -108.9355981308 2.84D-03 1.27D-03 1.5 976 4 -108.9355986545 3.08D-06 1.39D-06 1.5 977 5 -108.9355986545 1.37D-10 7.95D-11 1.6 978 movecs_lock 7 5 979 movecs_lock 5 7 980 movecs_lock 9 8 981 movecs_lock 8 9 982 movecs_lock 13 12 983 movecs_lock 12 13 984 movecs_lock 20 19 985 movecs_lock 19 20 986 987 988 Final RHF results 989 ------------------ 990 991 Total SCF energy = -108.935598654498 992 One-electron energy = -191.792687464682 993 Two-electron energy = 60.479859761643 994 Nuclear repulsion energy = 22.377229048542 995 996 Time for solution = 0.3s 997 998 999 1000 Symmetry analysis of molecular orbitals - final 1001 ----------------------------------------------- 1002 1003 Numbering of irreducible representations: 1004 1005 1 ag 2 au 3 b1g 4 b1u 5 b2g 1006 6 b2u 7 b3g 8 b3u 1007 1008 Orbital symmetries: 1009 1010 1 ag 2 b1u 3 ag 4 b1u 5 b3u 1011 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 1012 11 ag 12 b3u 13 b2u 14 ag 15 b2g 1013 16 b3g 17 b1u 1014 1015 Final eigenvalues 1016 ----------------- 1017 1018 1 1019 1 -15.7054 1020 2 -15.7030 1021 3 -1.4270 1022 4 -0.7935 1023 5 -0.5836 1024 6 -0.5836 1025 7 -0.6205 1026 8 0.1445 1027 9 0.1445 1028 10 0.5707 1029 11 0.8433 1030 12 0.8881 1031 13 0.8881 1032 14 0.9859 1033 15 1.0383 1034 16 1.0383 1035 17 1.0564 1036 1037 ROHF Final Molecular Orbital Analysis 1038 ------------------------------------- 1039 1040 Vector 2 Occ=2.000000D+00 E=-1.570298D+01 Symmetry=b1u 1041 MO Center= -1.0D-36, 5.8D-36, 2.0D-16, r^2= 3.6D-01 1042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1043 ----- ------------ --------------- ----- ------------ --------------- 1044 1 0.708087 1 N s 15 -0.708087 2 N s 1045 1046 Vector 3 Occ=2.000000D+00 E=-1.426979D+00 Symmetry=ag 1047 MO Center= -3.6D-19, -6.2D-20, -1.7D-17, r^2= 4.8D-01 1048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1049 ----- ------------ --------------- ----- ------------ --------------- 1050 2 0.334952 1 N s 16 0.334952 2 N s 1051 3 0.210034 1 N s 17 0.210034 2 N s 1052 6 0.203114 1 N pz 20 -0.203114 2 N pz 1053 1054 Vector 4 Occ=2.000000D+00 E=-7.934916D-01 Symmetry=b1u 1055 MO Center= 5.2D-18, 4.9D-17, 5.1D-16, r^2= 1.3D+00 1056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1057 ----- ------------ --------------- ----- ------------ --------------- 1058 3 0.423805 1 N s 17 -0.423805 2 N s 1059 2 0.336582 1 N s 16 -0.336582 2 N s 1060 6 -0.203679 1 N pz 20 -0.203679 2 N pz 1061 1062 Vector 5 Occ=2.000000D+00 E=-5.835579D-01 Symmetry=b3u 1063 MO Center= -5.7D-19, -1.9D-30, -5.9D-17, r^2= 9.6D-01 1064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1065 ----- ------------ --------------- ----- ------------ --------------- 1066 4 0.422068 1 N px 18 0.422068 2 N px 1067 7 0.269966 1 N px 21 0.269966 2 N px 1068 1069 Vector 6 Occ=2.000000D+00 E=-5.835579D-01 Symmetry=b2u 1070 MO Center= -6.4D-31, -2.7D-18, -1.2D-17, r^2= 9.6D-01 1071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1072 ----- ------------ --------------- ----- ------------ --------------- 1073 5 0.422068 1 N py 19 0.422068 2 N py 1074 8 0.269966 1 N py 22 0.269966 2 N py 1075 1076 Vector 7 Occ=2.000000D+00 E=-6.204949D-01 Symmetry=ag 1077 MO Center= -2.0D-17, -3.6D-17, -1.1D-15, r^2= 1.3D+00 1078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1079 ----- ------------ --------------- ----- ------------ --------------- 1080 6 0.455673 1 N pz 20 -0.455673 2 N pz 1081 3 -0.316739 1 N s 17 -0.316739 2 N s 1082 9 0.220618 1 N pz 23 -0.220618 2 N pz 1083 1084 Vector 8 Occ=0.000000D+00 E= 1.444757D-01 Symmetry=b2g 1085 MO Center= -3.0D-17, -4.1D-33, -8.3D-17, r^2= 1.4D+00 1086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1087 ----- ------------ --------------- ----- ------------ --------------- 1088 7 0.629214 1 N px 21 -0.629214 2 N px 1089 4 0.434364 1 N px 18 -0.434364 2 N px 1090 1091 Vector 9 Occ=0.000000D+00 E= 1.444757D-01 Symmetry=b3g 1092 MO Center= 2.6D-33, 5.0D-17, -1.7D-18, r^2= 1.4D+00 1093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1094 ----- ------------ --------------- ----- ------------ --------------- 1095 8 0.629214 1 N py 22 -0.629214 2 N py 1096 5 0.434364 1 N py 19 -0.434364 2 N py 1097 1098 Vector 10 Occ=0.000000D+00 E= 5.706616D-01 Symmetry=b1u 1099 MO Center= -9.4D-20, 2.0D-19, 2.0D-15, r^2= 3.0D+00 1100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1101 ----- ------------ --------------- ----- ------------ --------------- 1102 3 3.229467 1 N s 17 -3.229467 2 N s 1103 9 2.337530 1 N pz 23 2.337530 2 N pz 1104 2 0.177444 1 N s 16 -0.177444 2 N s 1105 1106 Vector 11 Occ=0.000000D+00 E= 8.432995D-01 Symmetry=ag 1107 MO Center= 1.1D-18, 5.6D-18, -1.8D-16, r^2= 2.2D+00 1108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1109 ----- ------------ --------------- ----- ------------ --------------- 1110 9 0.906997 1 N pz 23 -0.906997 2 N pz 1111 6 -0.489705 1 N pz 20 0.489705 2 N pz 1112 2 -0.272734 1 N s 16 -0.272734 2 N s 1113 1114 Vector 12 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b3u 1115 MO Center= 2.8D-17, 1.1D-30, -2.1D-17, r^2= 1.8D+00 1116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1117 ----- ------------ --------------- ----- ------------ --------------- 1118 4 0.660775 1 N px 18 0.660775 2 N px 1119 7 -0.621953 1 N px 21 -0.621953 2 N px 1120 1121 Vector 13 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b2u 1122 MO Center= -1.4D-31, 2.2D-17, -2.8D-17, r^2= 1.8D+00 1123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1124 ----- ------------ --------------- ----- ------------ --------------- 1125 5 0.660775 1 N py 19 0.660775 2 N py 1126 8 -0.621953 1 N py 22 -0.621953 2 N py 1127 1128 Vector 14 Occ=0.000000D+00 E= 9.859315D-01 Symmetry=ag 1129 MO Center= -2.8D-17, -3.9D-17, -2.2D-16, r^2= 1.8D+00 1130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1131 ----- ------------ --------------- ----- ------------ --------------- 1132 2 1.047056 1 N s 16 1.047056 2 N s 1133 3 -0.941451 1 N s 17 -0.941451 2 N s 1134 1 0.430693 1 N s 15 0.430693 2 N s 1135 6 -0.243478 1 N pz 20 0.243478 2 N pz 1136 9 0.169532 1 N pz 23 -0.169532 2 N pz 1137 1138 Vector 15 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b2g 1139 MO Center= -5.0D-19, 2.0D-33, 7.9D-17, r^2= 2.0D+00 1140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1141 ----- ------------ --------------- ----- ------------ --------------- 1142 7 1.120126 1 N px 21 -1.120126 2 N px 1143 4 -0.727715 1 N px 18 0.727715 2 N px 1144 1145 Vector 16 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b3g 1146 MO Center= 9.8D-35, 1.5D-17, 1.1D-16, r^2= 2.0D+00 1147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1148 ----- ------------ --------------- ----- ------------ --------------- 1149 8 1.120126 1 N py 22 -1.120126 2 N py 1150 5 -0.727715 1 N py 19 0.727715 2 N py 1151 1152 Vector 17 Occ=0.000000D+00 E= 1.056449D+00 Symmetry=b1u 1153 MO Center= 4.2D-18, -2.2D-17, 1.7D-15, r^2= 1.3D+00 1154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1155 ----- ------------ --------------- ----- ------------ --------------- 1156 6 0.770345 1 N pz 20 0.770345 2 N pz 1157 9 -0.624628 1 N pz 23 -0.624628 2 N pz 1158 12 -0.211639 1 N d 0 26 0.211639 2 N d 0 1159 1160 1161 center of mass 1162 -------------- 1163 x = 0.00000000 y = 0.00000000 z = 0.00000000 1164 1165 moments of inertia (a.u.) 1166 ------------------ 1167 33.571659506793 0.000000000000 0.000000000000 1168 0.000000000000 33.571659506793 0.000000000000 1169 0.000000000000 0.000000000000 0.000000000000 1170 1171 Mulliken analysis of the total density 1172 -------------------------------------- 1173 1174 Atom Charge Shell Charges 1175 ----------- ------ ------------------------------------------------------- 1176 1 N 7 7.00 2.00 0.87 0.90 2.06 1.11 0.06 1177 2 N 7 7.00 2.00 0.87 0.90 2.06 1.11 0.06 1178 1179 Multipole analysis of the density wrt the origin 1180 ------------------------------------------------ 1181 1182 L x y z total open nuclear 1183 - - - - ----- ---- ------- 1184 0 0 0 0 -0.000000 0.000000 14.000000 1185 1186 1 1 0 0 0.000000 0.000000 0.000000 1187 1 0 1 0 -0.000000 0.000000 0.000000 1188 1 0 0 1 0.000000 0.000000 0.000000 1189 1190 2 2 0 0 -7.692324 0.000000 0.000000 1191 2 1 1 0 -0.000000 0.000000 0.000000 1192 2 1 0 1 0.000000 0.000000 0.000000 1193 2 0 2 0 -7.692324 0.000000 0.000000 1194 2 0 1 1 0.000000 0.000000 0.000000 1195 2 0 0 2 -8.703630 0.000000 16.782150 1196 1197 1198 Parallel integral file used 2 records with 0 large values 1199 1200 NWChem MP2 Semi-direct Energy/Gradient Module 1201 --------------------------------------------- 1202 1203 1204 Basis functions = 28 1205 Molecular orbitals = 28 1206 Frozen core = 2 1207 Frozen virtuals = 0 1208 Active alpha occupied = 5 1209 Active beta occupied = 5 1210 Active alpha virtual = 21 1211 Active beta virtual = 21 1212 Use MO symmetry = T 1213 Use skeleton AO sym = T 1214 1215 AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 1216 1217 GA uses MA = F GA memory limited = T 1218 1219 Available: 1220 local mem= 2.62D+07 1221 global mem= 2.62D+07 1222 local disk= 6.31D+08 1223 1 passes of 5: 339849 3477 23193. 1224 1225 Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.2s 1226Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s 1227 Done moints_semi at 2.4s 1228 Done maket at 2.4s 1229 Done multipass loop at 2.4s 1230 1231 1232 ------------------------------------------- 1233 SCF energy -108.935598654498 1234 Correlation energy -0.325632304229 1235 Singlet pairs -0.194062152002 1236 Triplet pairs -0.131570152227 1237 Total MP2 energy -109.261230958726 1238 ------------------------------------------- 1239 1240 1241 1242 --------------------------------------------------- 1243 Spin Component Scaled (SCS) MP2 1244 Same spin pairs -0.087713434818 1245 Same spin scaling factor 0.333333333333 1246 Opposite spin pairs -0.237918869411 1247 Opposite spin scaling fact. 1.200000000000 1248 SCS-MP2 correlation energy -0.314740454899 1249 Total SCS-MP2 energy -109.250339109396 1250 --------------------------------------------------- 1251 1252 ----------------------- 1253 Performance information 1254 ----------------------- 1255 1256 Timer overhead = 0.00D+00 seconds/call 1257 1258 Nr. of calls CPU time (s) Wall time (s) GFlops 1259 --------------- ------------------- ------------------------------ ------------------- 1260Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1261mp2: moin 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 1262mp2: make 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.77E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 1263mp2: tota 1 1 1 0.21 0.21 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 1264 1265 The average no. of pstat calls per process was 3.00D+00 1266 with a timing overhead of 0.00D+00s 1267 1268 Line search: 1269 step= 1.00 grad=-1.6D-01 hess= 1.0D-01 energy= -109.261231 mode=downhill 1270 new step= 0.75 predicted energy= -109.267659 1271 1272 -------- 1273 Step 1 1274 -------- 1275 1276 1277 Geometry "geometry" -> "geometry" 1278 --------------------------------- 1279 1280 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1281 1282 No. Tag Charge X Y Z 1283 ---- ---------------- ---------- -------------- -------------- -------------- 1284 1 n 7.0000 0.00000000 0.00000000 -0.55965535 1285 2 n 7.0000 0.00000000 0.00000000 0.55965535 1286 1287 Atomic Mass 1288 ----------- 1289 1290 n 14.003070 1291 1292 1293 Effective nuclear repulsion energy (a.u.) 23.1657618323 1294 1295 Nuclear Dipole moment (a.u.) 1296 ---------------------------- 1297 X Y Z 1298 ---------------- ---------------- ---------------- 1299 0.0000000000 0.0000000000 0.0000000000 1300 1301 Symmetry information 1302 -------------------- 1303 1304 Group name D2h 1305 Group number 26 1306 Group order 8 1307 No. of unique centers 1 1308 1309 Symmetry unique atoms 1310 1311 1 1312 1313 NWChem SCF Module 1314 ----------------- 1315 1316 1317 1318 ao basis = "ao basis" 1319 functions = 28 1320 atoms = 2 1321 closed shells = 7 1322 open shells = 0 1323 charge = 0.00 1324 wavefunction = RHF 1325 input vectors = ./n2.movecs 1326 output vectors = ./n2.movecs 1327 use symmetry = T 1328 symmetry adapt = T 1329 lock orbitals = T 1330 1331 1332 Summary of "ao basis" -> "ao basis" (spherical) 1333 ------------------------------------------------------------------------------ 1334 Tag Description Shells Functions and Types 1335 ---------------- ------------------------------ ------ --------------------- 1336 n cc-pvdz 6 14 3s2p1d 1337 1338 1339 Symmetry analysis of basis 1340 -------------------------- 1341 1342 ag 7 1343 au 1 1344 b1g 1 1345 b1u 7 1346 b2g 3 1347 b2u 3 1348 b3g 3 1349 b3u 3 1350 1351 1352 Forming initial guess at 2.4s 1353 1354 1355 Loading old vectors from job with title : 1356 1357 1358 1359 1360 Symmetry analysis of molecular orbitals - initial 1361 ------------------------------------------------- 1362 1363 Numbering of irreducible representations: 1364 1365 1 ag 2 au 3 b1g 4 b1u 5 b2g 1366 6 b2u 7 b3g 8 b3u 1367 1368 Orbital symmetries: 1369 1370 1 ag 2 b1u 3 ag 4 b1u 5 b3u 1371 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 1372 11 ag 12 b3u 13 b2u 14 ag 15 b2g 1373 16 b3g 17 b1u 1374 1375 1376 Starting SCF solution at 2.4s 1377 1378 1379 1380 ---------------------------------------------- 1381 Quadratically convergent ROHF 1382 1383 Convergence threshold : 1.000E-08 1384 Maximum no. of iterations : 30 1385 Final Fock-matrix accuracy: 1.000E-10 1386 ---------------------------------------------- 1387 1388 1389 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 1390 1391 1392 Integral file = ./n2.aoints.0 1393 Record size in doubles = 65536 No. of integs per rec = 43688 1394 Max. records in memory = 2 Max. records in file = 9144 1395 No. of bits per label = 8 No. of bits per value = 64 1396 1397 1398File balance: exchanges= 0 moved= 0 time= 0.0 1399 1400 1401 iter energy gnorm gmax time 1402 ----- ------------------- --------- --------- -------- 1403 1 -108.9486050573 1.25D-01 5.89D-02 2.1 1404 2 -108.9497738543 2.63D-03 9.71D-04 2.1 1405 3 -108.9497743100 1.42D-06 7.06D-07 2.1 1406 4 -108.9497743100 5.52D-10 2.57D-10 2.2 1407 movecs_lock 7 5 1408 movecs_lock 5 7 1409 movecs_lock 9 8 1410 movecs_lock 8 9 1411 movecs_lock 13 12 1412 movecs_lock 12 13 1413 movecs_lock 16 15 1414 movecs_lock 15 16 1415 movecs_lock 27 26 1416 movecs_lock 26 27 1417 1418 1419 Final RHF results 1420 ------------------ 1421 1422 Total SCF energy = -108.949774310015 1423 One-electron energy = -193.346120018834 1424 Two-electron energy = 61.230583876540 1425 Nuclear repulsion energy = 23.165761832279 1426 1427 Time for solution = 0.3s 1428 1429 1430 1431 Symmetry analysis of molecular orbitals - final 1432 ----------------------------------------------- 1433 1434 Numbering of irreducible representations: 1435 1436 1 ag 2 au 3 b1g 4 b1u 5 b2g 1437 6 b2u 7 b3g 8 b3u 1438 1439 Orbital symmetries: 1440 1441 1 ag 2 b1u 3 ag 4 b1u 5 b3u 1442 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 1443 11 ag 12 b3u 13 b2u 14 ag 15 b2g 1444 16 b3g 17 b1u 1445 1446 Final eigenvalues 1447 ----------------- 1448 1449 1 1450 1 -15.6932 1451 2 -15.6902 1452 3 -1.4553 1453 4 -0.7811 1454 5 -0.5991 1455 6 -0.5991 1456 7 -0.6243 1457 8 0.1643 1458 9 0.1643 1459 10 0.5872 1460 11 0.8282 1461 12 0.8782 1462 13 0.8782 1463 14 0.9898 1464 15 1.0462 1465 16 1.0462 1466 17 1.1118 1467 1468 ROHF Final Molecular Orbital Analysis 1469 ------------------------------------- 1470 1471 Vector 2 Occ=2.000000D+00 E=-1.569024D+01 Symmetry=b1u 1472 MO Center= 4.6D-22, -7.4D-22, -2.1D-16, r^2= 3.3D-01 1473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1474 ----- ------------ --------------- ----- ------------ --------------- 1475 1 0.708272 1 N s 15 -0.708272 2 N s 1476 1477 Vector 3 Occ=2.000000D+00 E=-1.455332D+00 Symmetry=ag 1478 MO Center= -2.6D-19, 7.9D-20, -6.5D-18, r^2= 4.5D-01 1479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1480 ----- ------------ --------------- ----- ------------ --------------- 1481 2 0.334456 1 N s 16 0.334456 2 N s 1482 6 0.212667 1 N pz 20 -0.212667 2 N pz 1483 3 0.199633 1 N s 17 0.199633 2 N s 1484 1485 Vector 4 Occ=2.000000D+00 E=-7.810706D-01 Symmetry=b1u 1486 MO Center= 4.4D-32, -2.3D-31, 1.3D-16, r^2= 1.3D+00 1487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1488 ----- ------------ --------------- ----- ------------ --------------- 1489 3 0.422637 1 N s 17 -0.422637 2 N s 1490 2 0.330757 1 N s 16 -0.330757 2 N s 1491 6 -0.211673 1 N pz 20 -0.211673 2 N pz 1492 1493 Vector 5 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b3u 1494 MO Center= -1.4D-18, -1.4D-30, -3.5D-18, r^2= 9.2D-01 1495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1496 ----- ------------ --------------- ----- ------------ --------------- 1497 4 0.424803 1 N px 18 0.424803 2 N px 1498 7 0.261678 1 N px 21 0.261678 2 N px 1499 1500 Vector 6 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b2u 1501 MO Center= -5.2D-31, -3.8D-18, -3.6D-17, r^2= 9.2D-01 1502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1503 ----- ------------ --------------- ----- ------------ --------------- 1504 5 0.424803 1 N py 19 0.424803 2 N py 1505 8 0.261678 1 N py 22 0.261678 2 N py 1506 1507 Vector 7 Occ=2.000000D+00 E=-6.243031D-01 Symmetry=ag 1508 MO Center= -2.4D-32, 2.6D-32, -5.5D-17, r^2= 1.3D+00 1509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1510 ----- ------------ --------------- ----- ------------ --------------- 1511 6 0.454776 1 N pz 20 -0.454776 2 N pz 1512 3 -0.325938 1 N s 17 -0.325938 2 N s 1513 9 0.215854 1 N pz 23 -0.215854 2 N pz 1514 1515 Vector 8 Occ=0.000000D+00 E= 1.643258D-01 Symmetry=b2g 1516 MO Center= 3.2D-19, -3.2D-33, -3.1D-17, r^2= 1.4D+00 1517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1518 ----- ------------ --------------- ----- ------------ --------------- 1519 7 0.659298 1 N px 21 -0.659298 2 N px 1520 4 0.430296 1 N px 18 -0.430296 2 N px 1521 1522 Vector 9 Occ=0.000000D+00 E= 1.643258D-01 Symmetry=b3g 1523 MO Center= 8.8D-34, -1.4D-18, -4.9D-17, r^2= 1.4D+00 1524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1525 ----- ------------ --------------- ----- ------------ --------------- 1526 8 0.659298 1 N py 22 -0.659298 2 N py 1527 5 0.430296 1 N py 19 -0.430296 2 N py 1528 1529 Vector 10 Occ=0.000000D+00 E= 5.872305D-01 Symmetry=b1u 1530 MO Center= 1.7D-20, -3.8D-20, 1.5D-15, r^2= 3.2D+00 1531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1532 ----- ------------ --------------- ----- ------------ --------------- 1533 3 3.681290 1 N s 17 -3.681290 2 N s 1534 9 2.530697 1 N pz 23 2.530697 2 N pz 1535 2 0.171492 1 N s 16 -0.171492 2 N s 1536 1537 Vector 11 Occ=0.000000D+00 E= 8.281903D-01 Symmetry=ag 1538 MO Center= 2.1D-18, 4.9D-18, -1.0D-15, r^2= 2.2D+00 1539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1540 ----- ------------ --------------- ----- ------------ --------------- 1541 9 0.931169 1 N pz 23 -0.931169 2 N pz 1542 6 -0.470205 1 N pz 20 0.470205 2 N pz 1543 2 -0.293593 1 N s 16 -0.293593 2 N s 1544 1 -0.153879 1 N s 15 -0.153879 2 N s 1545 1546 Vector 12 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b3u 1547 MO Center= 1.2D-17, 7.1D-31, -1.3D-16, r^2= 1.8D+00 1548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1549 ----- ------------ --------------- ----- ------------ --------------- 1550 4 0.649040 1 N px 18 0.649040 2 N px 1551 7 -0.620625 1 N px 21 -0.620625 2 N px 1552 1553 Vector 13 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b2u 1554 MO Center= -7.6D-32, 3.2D-18, 5.2D-17, r^2= 1.8D+00 1555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1556 ----- ------------ --------------- ----- ------------ --------------- 1557 5 0.649040 1 N py 19 0.649040 2 N py 1558 8 -0.620625 1 N py 22 -0.620625 2 N py 1559 1560 Vector 14 Occ=0.000000D+00 E= 9.897850D-01 Symmetry=ag 1561 MO Center= -1.4D-17, -3.8D-18, -7.4D-16, r^2= 1.8D+00 1562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1563 ----- ------------ --------------- ----- ------------ --------------- 1564 2 1.041012 1 N s 16 1.041012 2 N s 1565 3 -0.936400 1 N s 17 -0.936400 2 N s 1566 1 0.428116 1 N s 15 0.428116 2 N s 1567 6 -0.261075 1 N pz 20 0.261075 2 N pz 1568 9 0.179120 1 N pz 23 -0.179120 2 N pz 1569 1570 Vector 15 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b2g 1571 MO Center= -3.4D-22, 9.6D-35, 6.8D-17, r^2= 2.0D+00 1572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1573 ----- ------------ --------------- ----- ------------ --------------- 1574 7 1.143743 1 N px 21 -1.143743 2 N px 1575 4 -0.730958 1 N px 18 0.730958 2 N px 1576 1577 Vector 16 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b3g 1578 MO Center= -1.1D-34, 2.8D-22, 2.3D-17, r^2= 2.0D+00 1579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1580 ----- ------------ --------------- ----- ------------ --------------- 1581 8 1.143743 1 N py 22 -1.143743 2 N py 1582 5 -0.730958 1 N py 19 0.730958 2 N py 1583 1584 Vector 17 Occ=0.000000D+00 E= 1.111767D+00 Symmetry=b1u 1585 MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 1586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1587 ----- ------------ --------------- ----- ------------ --------------- 1588 6 0.762980 1 N pz 20 0.762980 2 N pz 1589 9 -0.354223 1 N pz 23 -0.354223 2 N pz 1590 3 0.336506 1 N s 17 -0.336506 2 N s 1591 12 -0.224417 1 N d 0 26 0.224417 2 N d 0 1592 2 -0.186958 1 N s 16 0.186958 2 N s 1593 1594 1595 center of mass 1596 -------------- 1597 x = 0.00000000 y = 0.00000000 z = 0.00000000 1598 1599 moments of inertia (a.u.) 1600 ------------------ 1601 31.325084423756 0.000000000000 0.000000000000 1602 0.000000000000 31.325084423756 0.000000000000 1603 0.000000000000 0.000000000000 0.000000000000 1604 1605 Mulliken analysis of the total density 1606 -------------------------------------- 1607 1608 Atom Charge Shell Charges 1609 ----------- ------ ------------------------------------------------------- 1610 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 1611 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 1612 1613 Multipole analysis of the density wrt the origin 1614 ------------------------------------------------ 1615 1616 L x y z total open nuclear 1617 - - - - ----- ---- ------- 1618 0 0 0 0 -0.000000 0.000000 14.000000 1619 1620 1 1 0 0 0.000000 0.000000 0.000000 1621 1 0 1 0 0.000000 0.000000 0.000000 1622 1 0 0 1 -0.000000 0.000000 0.000000 1623 1624 2 2 0 0 -7.594995 0.000000 0.000000 1625 2 1 1 0 0.000000 0.000000 0.000000 1626 2 1 0 1 0.000000 0.000000 0.000000 1627 2 0 2 0 -7.594995 0.000000 0.000000 1628 2 0 1 1 0.000000 0.000000 0.000000 1629 2 0 0 2 -8.682060 0.000000 15.659108 1630 1631 1632 Parallel integral file used 2 records with 0 large values 1633 1634 NWChem MP2 Semi-direct Energy/Gradient Module 1635 --------------------------------------------- 1636 1637 1638 Basis functions = 28 1639 Molecular orbitals = 28 1640 Frozen core = 2 1641 Frozen virtuals = 0 1642 Active alpha occupied = 5 1643 Active beta occupied = 5 1644 Active alpha virtual = 21 1645 Active beta virtual = 21 1646 Use MO symmetry = T 1647 Use skeleton AO sym = T 1648 1649 AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 1650 1651 GA uses MA = F GA memory limited = T 1652 1653 Available: 1654 local mem= 2.62D+07 1655 global mem= 2.62D+07 1656 local disk= 6.31D+08 1657 1 passes of 5: 1920029 5793 34974. 1658 1659 Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.9s 1660Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s 1661 Done moints_semi at 3.0s 1662 Done maket at 3.0s 1663 Done pijab at 3.0s 1664 Done wijab at 3.0s 1665 Done lai at 3.0s 1666 Done nonsep at 3.3s 1667 Done multipass loop at 3.3s 1668 1669 1670 ------------------------------------------- 1671 SCF energy -108.949774310015 1672 Correlation energy -0.312920750056 1673 Singlet pairs -0.187212555813 1674 Triplet pairs -0.125708194243 1675 Total MP2 energy -109.262695060071 1676 ------------------------------------------- 1677 1678 1679 1680 --------------------------------------------------- 1681 Spin Component Scaled (SCS) MP2 1682 Same spin pairs -0.083805462828 1683 Same spin scaling factor 0.333333333333 1684 Opposite spin pairs -0.229115287227 1685 Opposite spin scaling fact. 1.200000000000 1686 SCS-MP2 correlation energy -0.302873498949 1687 Total SCS-MP2 energy -109.252647808964 1688 --------------------------------------------------- 1689 1690 NWChem CPHF Module 1691 ------------------ 1692 1693 1694 scftype = RHF 1695 nclosed = 7 1696 nopen = 0 1697 variables = 147 1698 tolerance = 1.0D-06 1699 max. iter = 100 1700 1701 1702 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 1703 1704 1705 Integral file = ./n2.aoints.0 1706 Record size in doubles = 65536 No. of integs per rec = 43688 1707 Max. records in memory = 2 Max. records in file = 9144 1708 No. of bits per label = 8 No. of bits per value = 64 1709 1710 1711File balance: exchanges= 0 moved= 0 time= 0.0 1712 1713 SCF residual: 5.522786850576493E-010 1714 1715 ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-13) ----- 1716 1717 iter nbas rnorm rnorm-scal ratio time 1718 ---- ---- ----------- ----------- --------- ------- 1719 1 1 2.7921E-02 2.0930E-01 0.0000 2.9 1720 2 2 4.6131E-03 3.4581E-02 0.1652 2.9 1721 3 3 7.3473E-04 5.5078E-03 0.1593 3.0 1722 4 4 8.0096E-05 6.0042E-04 0.1090 3.0 1723 5 5 6.9700E-06 5.2249E-05 0.0870 3.0 1724 6 6 4.1678E-07 3.1243E-06 0.0598 3.0 1725 7 7 3.0716E-08 2.3026E-07 0.0737 3.0 1726 1727 CPHF converged to 2.3D-07 in 7 iters 1728 1729 1730 Parallel integral file used 2 records with 0 large values 1731 1732 Dipole Moments (a.u.) 1733 -------------- 1734 Nuclear SCF SCF+MP2 1735 ----------- ----------- ----------- 1736 X 0.000000 0.000000 0.000000 1737 Y 0.000000 0.000000 0.000000 1738 Z 0.000000 -0.000000 -0.000000 1739 1740 1741 MP2 RHF natural orbital occupation numbers 1742 1743 1744 1 1745 1 2.0000 1746 2 2.0000 1747 3 1.9865 1748 4 1.9722 1749 5 1.9636 1750 6 1.9283 1751 7 1.9283 1752 8 0.0668 1753 9 0.0668 1754 10 0.0250 1755 11 0.0109 1756 12 0.0075 1757 13 0.0065 1758 14 0.0065 1759 15 0.0064 1760 16 0.0047 1761 17 0.0047 1762 18 0.0026 1763 19 0.0026 1764 20 0.0017 1765 21 0.0017 1766 22 0.0015 1767 23 0.0015 1768 24 0.0014 1769 25 0.0009 1770 26 0.0005 1771 27 0.0005 1772 28 0.0001 1773 1774 MP2 natural orbitals output to ./n2.mp2nos 1775 1776 Using symmetry 1777 1778 1779 mp2 ENERGY GRADIENTS 1780 1781 atom coordinates gradient 1782 x y z x y z 1783 1 n 0.000000 0.000000 -1.057595 0.000000 0.000000 0.026069 1784 2 n 0.000000 0.000000 1.057595 0.000000 0.000000 -0.026069 1785 1786 ---------------------------------------- 1787 | Time | 1-e(secs) | 2-e(secs) | 1788 ---------------------------------------- 1789 | CPU | 0.00 | 0.14 | 1790 ---------------------------------------- 1791 | WALL | 0.00 | 0.15 | 1792 ---------------------------------------- 1793 ----------------------- 1794 Performance information 1795 ----------------------- 1796 1797 Timer overhead = 2.00D-07 seconds/call 1798 1799 Nr. of calls CPU time (s) Wall time (s) GFlops 1800 --------------- ------------------- ------------------------------ ------------------- 1801Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1802mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 1803mp2: make 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.81E-2 1.81E-2 1.81E-2 1.81E-2 0.0 0.0 0.0 1804mp2: pija 1 1 1 0.0 5.00E-4 1.00E-3 3.71E-4 4.31E-4 4.90E-4 4.90E-4 0.0 0.0 0.0 1805mp2: wija 1 1 1 0.0 5.00E-4 9.99E-4 5.01E-4 5.06E-4 5.10E-4 5.10E-4 0.0 0.0 0.0 1806mp2: lai 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.95E-3 2.02E-3 2.02E-3 0.0 0.0 0.0 1807mp2: back 1 1 1 1.90E-2 2.00E-2 2.10E-2 2.16E-2 2.16E-2 2.16E-2 2.16E-2 0.0 0.0 0.0 1808mp2: nons 1 1 1 0.19 0.20 0.21 0.19 0.20 0.21 0.21 0.0 0.0 0.0 1809mp2: laif 1 1 1 7.10E-2 7.25E-2 7.40E-2 7.37E-2 7.37E-2 7.37E-2 7.37E-2 0.0 0.0 0.0 1810mp2: cphf 1 1 1 0.11 0.11 0.11 0.14 0.14 0.14 0.14 0.0 0.0 0.0 1811mp2: wijf 1 1 1 6.70E-2 6.95E-2 7.20E-2 7.29E-2 7.29E-2 7.29E-2 7.29E-2 0.0 0.0 0.0 1812mp2: sep 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 1813mp2: tota 1 1 1 0.89 0.90 0.91 0.96 0.96 0.96 0.96 0.0 0.0 0.0 1814 1815 The average no. of pstat calls per process was 1.20D+01 1816 with a timing overhead of 2.40D-06s 1817 1818 1819 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1820 ---- ---------------- -------- -------- -------- -------- -------- -------- 1821@ 1 -109.26269506 -5.4D-02 0.02607 0.02607 0.06509 0.11273 3.8 1822 1823 1824 1825 1826 Z-matrix (autoz) 1827 -------- 1828 1829 Units are Angstrom for bonds and degrees for angles 1830 1831 Type Name I J K L M Value Gradient 1832 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1833 1 Stretch 1 2 1.11931 -0.02607 1834 1835 NWChem SCF Module 1836 ----------------- 1837 1838 1839 1840 ao basis = "ao basis" 1841 functions = 28 1842 atoms = 2 1843 closed shells = 7 1844 open shells = 0 1845 charge = 0.00 1846 wavefunction = RHF 1847 input vectors = ./n2.movecs 1848 output vectors = ./n2.movecs 1849 use symmetry = T 1850 symmetry adapt = T 1851 lock orbitals = T 1852 1853 1854 Summary of "ao basis" -> "ao basis" (spherical) 1855 ------------------------------------------------------------------------------ 1856 Tag Description Shells Functions and Types 1857 ---------------- ------------------------------ ------ --------------------- 1858 n cc-pvdz 6 14 3s2p1d 1859 1860 1861 Symmetry analysis of basis 1862 -------------------------- 1863 1864 ag 7 1865 au 1 1866 b1g 1 1867 b1u 7 1868 b2g 3 1869 b2u 3 1870 b3g 3 1871 b3u 3 1872 1873 1874 Forming initial guess at 3.8s 1875 1876 1877 Loading old vectors from job with title : 1878 1879 1880 1881 1882 Symmetry analysis of molecular orbitals - initial 1883 ------------------------------------------------- 1884 1885 Numbering of irreducible representations: 1886 1887 1 ag 2 au 3 b1g 4 b1u 5 b2g 1888 6 b2u 7 b3g 8 b3u 1889 1890 Orbital symmetries: 1891 1892 1 ag 2 b1u 3 ag 4 b1u 5 b3u 1893 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 1894 11 ag 12 b3u 13 b2u 14 ag 15 b2g 1895 16 b3g 17 b1u 1896 1897 1898 Starting SCF solution at 3.8s 1899 1900 1901 1902 ---------------------------------------------- 1903 Quadratically convergent ROHF 1904 1905 Convergence threshold : 1.000E-08 1906 Maximum no. of iterations : 30 1907 Final Fock-matrix accuracy: 1.000E-10 1908 ---------------------------------------------- 1909 1910 1911 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 1912 1913 1914 Integral file = ./n2.aoints.0 1915 Record size in doubles = 65536 No. of integs per rec = 43688 1916 Max. records in memory = 2 Max. records in file = 9144 1917 No. of bits per label = 8 No. of bits per value = 64 1918 1919 1920File balance: exchanges= 0 moved= 0 time= 0.0 1921 1922 1923 iter energy gnorm gmax time 1924 ----- ------------------- --------- --------- -------- 1925 1 -108.9479913038 2.02D-02 9.66D-03 3.3 1926 2 -108.9480218529 4.00D-04 1.73D-04 3.4 1927 3 -108.9480218615 2.56D-08 1.21D-08 3.4 1928 4 -108.9480218615 7.50D-10 4.86D-10 3.4 1929 movecs_lock 6 5 1930 movecs_lock 7 6 1931 movecs_lock 5 7 1932 1933 1934 Final RHF results 1935 ------------------ 1936 1937 Total SCF energy = -108.948021861524 1938 One-electron energy = -193.092784978041 1939 Two-electron energy = 61.108138162180 1940 Nuclear repulsion energy = 23.036624954337 1941 1942 Time for solution = 0.3s 1943 1944 1945 1946 Symmetry analysis of molecular orbitals - final 1947 ----------------------------------------------- 1948 1949 Numbering of irreducible representations: 1950 1951 1 ag 2 au 3 b1g 4 b1u 5 b2g 1952 6 b2u 7 b3g 8 b3u 1953 1954 Orbital symmetries: 1955 1956 1 ag 2 b1u 3 ag 4 b1u 5 b3u 1957 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 1958 11 ag 12 b3u 13 b2u 14 ag 15 b2g 1959 16 b3g 17 b1u 1960 1961 Final eigenvalues 1962 ----------------- 1963 1964 1 1965 1 -15.6952 1966 2 -15.6923 1967 3 -1.4508 1968 4 -0.7831 1969 5 -0.5966 1970 6 -0.5966 1971 7 -0.6237 1972 8 0.1611 1973 9 0.1611 1974 10 0.5849 1975 11 0.8306 1976 12 0.8798 1977 13 0.8798 1978 14 0.9891 1979 15 1.0449 1980 16 1.0449 1981 17 1.1026 1982 1983 ROHF Final Molecular Orbital Analysis 1984 ------------------------------------- 1985 1986 Vector 2 Occ=2.000000D+00 E=-1.569230D+01 Symmetry=b1u 1987 MO Center= 4.7D-22, -7.7D-22, -1.4D-16, r^2= 3.4D-01 1988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1989 ----- ------------ --------------- ----- ------------ --------------- 1990 1 0.708240 1 N s 15 -0.708240 2 N s 1991 1992 Vector 3 Occ=2.000000D+00 E=-1.450766D+00 Symmetry=ag 1993 MO Center= -2.2D-34, -5.4D-34, 9.5D-18, r^2= 4.6D-01 1994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1995 ----- ------------ --------------- ----- ------------ --------------- 1996 2 0.334549 1 N s 16 0.334549 2 N s 1997 6 0.211160 1 N pz 20 -0.211160 2 N pz 1998 3 0.201270 1 N s 17 0.201270 2 N s 1999 2000 Vector 4 Occ=2.000000D+00 E=-7.830717D-01 Symmetry=b1u 2001 MO Center= -3.3D-21, 1.2D-20, 8.1D-17, r^2= 1.3D+00 2002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2003 ----- ------------ --------------- ----- ------------ --------------- 2004 3 0.422838 1 N s 17 -0.422838 2 N s 2005 2 0.331704 1 N s 16 -0.331704 2 N s 2006 6 -0.210417 1 N pz 20 -0.210417 2 N pz 2007 2008 Vector 5 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b3u 2009 MO Center= -1.4D-18, -1.4D-30, -3.3D-17, r^2= 9.3D-01 2010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2011 ----- ------------ --------------- ----- ------------ --------------- 2012 4 0.424347 1 N px 18 0.424347 2 N px 2013 7 0.263030 1 N px 21 0.263030 2 N px 2014 2015 Vector 6 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b2u 2016 MO Center= -5.1D-31, -3.7D-18, -5.2D-18, r^2= 9.3D-01 2017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2018 ----- ------------ --------------- ----- ------------ --------------- 2019 5 0.424347 1 N py 19 0.424347 2 N py 2020 8 0.263030 1 N py 22 0.263030 2 N py 2021 2022 Vector 7 Occ=2.000000D+00 E=-6.237234D-01 Symmetry=ag 2023 MO Center= -1.0D-20, -2.5D-20, -1.2D-17, r^2= 1.3D+00 2024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2025 ----- ------------ --------------- ----- ------------ --------------- 2026 6 0.454925 1 N pz 20 -0.454925 2 N pz 2027 3 -0.324526 1 N s 17 -0.324526 2 N s 2028 9 0.216606 1 N pz 23 -0.216606 2 N pz 2029 2030 Vector 8 Occ=0.000000D+00 E= 1.610976D-01 Symmetry=b2g 2031 MO Center= 3.5D-19, -3.2D-33, 8.5D-17, r^2= 1.4D+00 2032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2033 ----- ------------ --------------- ----- ------------ --------------- 2034 7 0.654262 1 N px 21 -0.654262 2 N px 2035 4 0.430992 1 N px 18 -0.430992 2 N px 2036 2037 Vector 9 Occ=0.000000D+00 E= 1.610976D-01 Symmetry=b3g 2038 MO Center= 8.7D-34, -1.5D-18, -2.5D-17, r^2= 1.4D+00 2039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2040 ----- ------------ --------------- ----- ------------ --------------- 2041 8 0.654262 1 N py 22 -0.654262 2 N py 2042 5 0.430992 1 N py 19 -0.430992 2 N py 2043 2044 Vector 10 Occ=0.000000D+00 E= 5.848698D-01 Symmetry=b1u 2045 MO Center= 7.9D-22, -1.7D-21, 5.9D-16, r^2= 3.1D+00 2046 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2047 ----- ------------ --------------- ----- ------------ --------------- 2048 3 3.607304 1 N s 17 -3.607304 2 N s 2049 9 2.500471 1 N pz 23 2.500471 2 N pz 2050 2 0.172373 1 N s 16 -0.172373 2 N s 2051 2052 Vector 11 Occ=0.000000D+00 E= 8.305678D-01 Symmetry=ag 2053 MO Center= 2.1D-18, 4.9D-18, 8.7D-17, r^2= 2.2D+00 2054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2055 ----- ------------ --------------- ----- ------------ --------------- 2056 9 0.927069 1 N pz 23 -0.927069 2 N pz 2057 6 -0.473207 1 N pz 20 0.473207 2 N pz 2058 2 -0.290830 1 N s 16 -0.290830 2 N s 2059 1 -0.152578 1 N s 15 -0.152578 2 N s 2060 2061 Vector 12 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b3u 2062 MO Center= -9.2D-21, 6.2D-32, 2.0D-17, r^2= 1.8D+00 2063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2064 ----- ------------ --------------- ----- ------------ --------------- 2065 4 0.650960 1 N px 18 0.650960 2 N px 2066 7 -0.620836 1 N px 21 -0.620836 2 N px 2067 2068 Vector 13 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b2u 2069 MO Center= -8.6D-32, 2.7D-18, -3.9D-17, r^2= 1.8D+00 2070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2071 ----- ------------ --------------- ----- ------------ --------------- 2072 5 0.650960 1 N py 19 0.650960 2 N py 2073 8 -0.620836 1 N py 22 -0.620836 2 N py 2074 2075 Vector 14 Occ=0.000000D+00 E= 9.891167D-01 Symmetry=ag 2076 MO Center= -6.6D-19, -3.8D-18, 4.2D-16, r^2= 1.8D+00 2077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2078 ----- ------------ --------------- ----- ------------ --------------- 2079 2 1.041844 1 N s 16 1.041844 2 N s 2080 3 -0.937224 1 N s 17 -0.937224 2 N s 2081 1 0.428462 1 N s 15 0.428462 2 N s 2082 6 -0.258550 1 N pz 20 0.258550 2 N pz 2083 9 0.178078 1 N pz 23 -0.178078 2 N pz 2084 2085 Vector 15 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b2g 2086 MO Center= 5.3D-21, 1.5D-34, -9.1D-17, r^2= 2.0D+00 2087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2088 ----- ------------ --------------- ----- ------------ --------------- 2089 7 1.139888 1 N px 21 -1.139888 2 N px 2090 4 -0.730449 1 N px 18 0.730449 2 N px 2091 2092 Vector 16 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b3g 2093 MO Center= 2.8D-41, 2.7D-22, -1.2D-17, r^2= 2.0D+00 2094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2095 ----- ------------ --------------- ----- ------------ --------------- 2096 8 1.139888 1 N py 22 -1.139888 2 N py 2097 5 -0.730449 1 N py 19 0.730449 2 N py 2098 2099 Vector 17 Occ=0.000000D+00 E= 1.102565D+00 Symmetry=b1u 2100 MO Center= 4.4D-18, -2.7D-17, 1.7D-15, r^2= 1.2D+00 2101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2102 ----- ------------ --------------- ----- ------------ --------------- 2103 6 0.764671 1 N pz 20 0.764671 2 N pz 2104 9 -0.400191 1 N pz 23 -0.400191 2 N pz 2105 3 0.254184 1 N s 17 -0.254184 2 N s 2106 12 -0.222509 1 N d 0 26 0.222509 2 N d 0 2107 2 -0.176868 1 N s 16 0.176868 2 N s 2108 2109 2110 center of mass 2111 -------------- 2112 x = 0.00000000 y = 0.00000000 z = 0.00000000 2113 2114 moments of inertia (a.u.) 2115 ------------------ 2116 31.677268114550 0.000000000000 0.000000000000 2117 0.000000000000 31.677268114550 0.000000000000 2118 0.000000000000 0.000000000000 0.000000000000 2119 2120 Mulliken analysis of the total density 2121 -------------------------------------- 2122 2123 Atom Charge Shell Charges 2124 ----------- ------ ------------------------------------------------------- 2125 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2126 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2127 2128 Multipole analysis of the density wrt the origin 2129 ------------------------------------------------ 2130 2131 L x y z total open nuclear 2132 - - - - ----- ---- ------- 2133 0 0 0 0 -0.000000 0.000000 14.000000 2134 2135 1 1 0 0 0.000000 0.000000 0.000000 2136 1 0 1 0 0.000000 0.000000 0.000000 2137 1 0 0 1 -0.000000 0.000000 0.000000 2138 2139 2 2 0 0 -7.610821 0.000000 0.000000 2140 2 1 1 0 -0.000000 0.000000 0.000000 2141 2 1 0 1 0.000000 0.000000 0.000000 2142 2 0 2 0 -7.610821 0.000000 0.000000 2143 2 0 1 1 0.000000 0.000000 0.000000 2144 2 0 0 2 -8.686038 0.000000 15.835162 2145 2146 2147 Parallel integral file used 2 records with 0 large values 2148 2149 NWChem MP2 Semi-direct Energy/Gradient Module 2150 --------------------------------------------- 2151 2152 2153 Basis functions = 28 2154 Molecular orbitals = 28 2155 Frozen core = 2 2156 Frozen virtuals = 0 2157 Active alpha occupied = 5 2158 Active beta occupied = 5 2159 Active alpha virtual = 21 2160 Active beta virtual = 21 2161 Use MO symmetry = T 2162 Use skeleton AO sym = T 2163 2164 AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 2165 2166 GA uses MA = F GA memory limited = T 2167 2168 Available: 2169 local mem= 2.62D+07 2170 global mem= 2.62D+07 2171 local disk= 6.31D+08 2172 1 passes of 5: 339849 3477 23193. 2173 2174 Semi-direct pass number 1 of 1 for RHF alpha+beta at 4.2s 2175Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s 2176 Done moints_semi at 4.4s 2177 Done maket at 4.4s 2178 Done multipass loop at 4.4s 2179 2180 2181 ------------------------------------------- 2182 SCF energy -108.948021861524 2183 Correlation energy -0.314888045853 2184 Singlet pairs -0.188276218492 2185 Triplet pairs -0.126611827362 2186 Total MP2 energy -109.262909907378 2187 ------------------------------------------- 2188 2189 2190 2191 --------------------------------------------------- 2192 Spin Component Scaled (SCS) MP2 2193 Same spin pairs -0.084407884908 2194 Same spin scaling factor 0.333333333333 2195 Opposite spin pairs -0.230480160946 2196 Opposite spin scaling fact. 1.200000000000 2197 SCS-MP2 correlation energy -0.304712154771 2198 Total SCS-MP2 energy -109.252734016295 2199 --------------------------------------------------- 2200 2201 ----------------------- 2202 Performance information 2203 ----------------------- 2204 2205 Timer overhead = 0.00D+00 seconds/call 2206 2207 Nr. of calls CPU time (s) Wall time (s) GFlops 2208 --------------- ------------------- ------------------------------ ------------------- 2209Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2210mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 2211mp2: make 1 1 1 1.60E-2 1.70E-2 1.80E-2 1.77E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 2212mp2: tota 1 1 1 0.20 0.20 0.20 0.22 0.22 0.22 0.22 0.0 0.0 0.0 2213 2214 The average no. of pstat calls per process was 3.00D+00 2215 with a timing overhead of 0.00D+00s 2216 2217 Line search: 2218 step= 1.00 grad=-3.1D-04 hess= 9.4D-05 energy= -109.262910 mode=downhill 2219 new step= 1.64 predicted energy= -109.262948 2220 2221 -------- 2222 Step 2 2223 -------- 2224 2225 2226 Geometry "geometry" -> "geometry" 2227 --------------------------------- 2228 2229 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2230 2231 No. Tag Charge X Y Z 2232 ---- ---------------- ---------- -------------- -------------- -------------- 2233 1 n 7.0000 0.00000000 0.00000000 -0.56479967 2234 2 n 7.0000 0.00000000 0.00000000 0.56479967 2235 2236 Atomic Mass 2237 ----------- 2238 2239 n 14.003070 2240 2241 2242 Effective nuclear repulsion energy (a.u.) 22.9547632532 2243 2244 Nuclear Dipole moment (a.u.) 2245 ---------------------------- 2246 X Y Z 2247 ---------------- ---------------- ---------------- 2248 0.0000000000 0.0000000000 0.0000000000 2249 2250 Symmetry information 2251 -------------------- 2252 2253 Group name D2h 2254 Group number 26 2255 Group order 8 2256 No. of unique centers 1 2257 2258 Symmetry unique atoms 2259 2260 1 2261 2262 NWChem SCF Module 2263 ----------------- 2264 2265 2266 2267 ao basis = "ao basis" 2268 functions = 28 2269 atoms = 2 2270 closed shells = 7 2271 open shells = 0 2272 charge = 0.00 2273 wavefunction = RHF 2274 input vectors = ./n2.movecs 2275 output vectors = ./n2.movecs 2276 use symmetry = T 2277 symmetry adapt = T 2278 lock orbitals = T 2279 2280 2281 Summary of "ao basis" -> "ao basis" (spherical) 2282 ------------------------------------------------------------------------------ 2283 Tag Description Shells Functions and Types 2284 ---------------- ------------------------------ ------ --------------------- 2285 n cc-pvdz 6 14 3s2p1d 2286 2287 2288 Symmetry analysis of basis 2289 -------------------------- 2290 2291 ag 7 2292 au 1 2293 b1g 1 2294 b1u 7 2295 b2g 3 2296 b2u 3 2297 b3g 3 2298 b3u 3 2299 2300 2301 Forming initial guess at 4.4s 2302 2303 2304 Loading old vectors from job with title : 2305 2306 2307 2308 2309 Symmetry analysis of molecular orbitals - initial 2310 ------------------------------------------------- 2311 2312 Numbering of irreducible representations: 2313 2314 1 ag 2 au 3 b1g 4 b1u 5 b2g 2315 6 b2u 7 b3g 8 b3u 2316 2317 Orbital symmetries: 2318 2319 1 ag 2 b1u 3 ag 4 b1u 5 b3u 2320 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 2321 11 ag 12 b3u 13 b2u 14 ag 15 b2g 2322 16 b3g 17 b1u 2323 2324 2325 Starting SCF solution at 4.4s 2326 2327 2328 2329 ---------------------------------------------- 2330 Quadratically convergent ROHF 2331 2332 Convergence threshold : 1.000E-08 2333 Maximum no. of iterations : 30 2334 Final Fock-matrix accuracy: 1.000E-10 2335 ---------------------------------------------- 2336 2337 2338 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 2339 2340 2341 Integral file = ./n2.aoints.0 2342 Record size in doubles = 65536 No. of integs per rec = 43688 2343 Max. records in memory = 2 Max. records in file = 9144 2344 No. of bits per label = 8 No. of bits per value = 64 2345 2346 2347File balance: exchanges= 0 moved= 0 time= 0.0 2348 2349 2350 iter energy gnorm gmax time 2351 ----- ------------------- --------- --------- -------- 2352 1 -108.9467815440 1.29D-02 6.12D-03 3.9 2353 2 -108.9467939309 2.27D-05 1.15D-05 3.9 2354 3 -108.9467939310 9.78D-11 4.88D-11 4.0 2355 movecs_lock 6 5 2356 movecs_lock 7 6 2357 movecs_lock 5 7 2358 movecs_lock 22 21 2359 movecs_lock 21 22 2360 2361 2362 Final RHF results 2363 ------------------ 2364 2365 Total SCF energy = -108.946793930958 2366 One-electron energy = -192.931970909580 2367 Two-electron energy = 61.030413725379 2368 Nuclear repulsion energy = 22.954763253242 2369 2370 Time for solution = 0.3s 2371 2372 2373 2374 Symmetry analysis of molecular orbitals - final 2375 ----------------------------------------------- 2376 2377 Numbering of irreducible representations: 2378 2379 1 ag 2 au 3 b1g 4 b1u 5 b2g 2380 6 b2u 7 b3g 8 b3u 2381 2382 Orbital symmetries: 2383 2384 1 ag 2 b1u 3 ag 4 b1u 5 b3u 2385 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 2386 11 ag 12 b3u 13 b2u 14 ag 15 b2g 2387 16 b3g 17 b1u 2388 2389 Final eigenvalues 2390 ----------------- 2391 2392 1 2393 1 -15.6965 2394 2 -15.6936 2395 3 -1.4479 2396 4 -0.7843 2397 5 -0.5950 2398 6 -0.5950 2399 7 -0.6233 2400 8 0.1590 2401 9 0.1590 2402 10 0.5833 2403 11 0.8321 2404 12 0.8809 2405 13 0.8809 2406 14 0.9887 2407 15 1.0441 2408 16 1.0441 2409 17 1.0968 2410 2411 ROHF Final Molecular Orbital Analysis 2412 ------------------------------------- 2413 2414 Vector 2 Occ=2.000000D+00 E=-1.569362D+01 Symmetry=b1u 2415 MO Center= 8.2D-24, -1.2D-23, 9.7D-17, r^2= 3.4D-01 2416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2417 ----- ------------ --------------- ----- ------------ --------------- 2418 1 0.708220 1 N s 15 -0.708220 2 N s 2419 2420 Vector 3 Occ=2.000000D+00 E=-1.447855D+00 Symmetry=ag 2421 MO Center= 2.5D-21, 5.8D-21, -2.9D-17, r^2= 4.6D-01 2422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2423 ----- ------------ --------------- ----- ------------ --------------- 2424 2 0.334606 1 N s 16 0.334606 2 N s 2425 6 0.210194 1 N pz 20 -0.210194 2 N pz 2426 3 0.202321 1 N s 17 0.202321 2 N s 2427 2428 Vector 4 Occ=2.000000D+00 E=-7.843469D-01 Symmetry=b1u 2429 MO Center= -5.4D-21, 1.9D-20, 4.3D-19, r^2= 1.3D+00 2430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2431 ----- ------------ --------------- ----- ------------ --------------- 2432 3 0.422964 1 N s 17 -0.422964 2 N s 2433 2 0.332306 1 N s 16 -0.332306 2 N s 2434 6 -0.209611 1 N pz 20 -0.209611 2 N pz 2435 2436 Vector 5 Occ=2.000000D+00 E=-5.949727D-01 Symmetry=b3u 2437 MO Center= -1.4D-18, -1.4D-30, 1.6D-17, r^2= 9.3D-01 2438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2439 ----- ------------ --------------- ----- ------------ --------------- 2440 4 0.424060 1 N px 18 0.424060 2 N px 2441 7 0.263888 1 N px 21 0.263888 2 N px 2442 2443 Vector 6 Occ=2.000000D+00 E=-5.949727D-01 Symmetry=b2u 2444 MO Center= -5.1D-31, -3.7D-18, -1.9D-17, r^2= 9.3D-01 2445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2446 ----- ------------ --------------- ----- ------------ --------------- 2447 5 0.424060 1 N py 19 0.424060 2 N py 2448 8 0.263888 1 N py 22 0.263888 2 N py 2449 2450 Vector 7 Occ=2.000000D+00 E=-6.233474D-01 Symmetry=ag 2451 MO Center= 9.1D-33, 2.8D-34, -3.0D-17, r^2= 1.3D+00 2452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2453 ----- ------------ --------------- ----- ------------ --------------- 2454 6 0.455019 1 N pz 20 -0.455019 2 N pz 2455 3 -0.323612 1 N s 17 -0.323612 2 N s 2456 9 0.217089 1 N pz 23 -0.217089 2 N pz 2457 2458 Vector 8 Occ=0.000000D+00 E= 1.590464D-01 Symmetry=b2g 2459 MO Center= 3.7D-19, -3.3D-33, -4.3D-17, r^2= 1.4D+00 2460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2461 ----- ------------ --------------- ----- ------------ --------------- 2462 7 0.651091 1 N px 21 -0.651091 2 N px 2463 4 0.431427 1 N px 18 -0.431427 2 N px 2464 2465 Vector 9 Occ=0.000000D+00 E= 1.590464D-01 Symmetry=b3g 2466 MO Center= 8.6D-34, -1.5D-18, -8.4D-17, r^2= 1.4D+00 2467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2468 ----- ------------ --------------- ----- ------------ --------------- 2469 8 0.651091 1 N py 22 -0.651091 2 N py 2470 5 0.431427 1 N py 19 -0.431427 2 N py 2471 2472 Vector 10 Occ=0.000000D+00 E= 5.833070D-01 Symmetry=b1u 2473 MO Center= -1.0D-20, 2.2D-20, -3.7D-16, r^2= 3.1D+00 2474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2475 ----- ------------ --------------- ----- ------------ --------------- 2476 3 3.560409 1 N s 17 -3.560409 2 N s 2477 9 2.481039 1 N pz 23 2.481039 2 N pz 2478 2 0.172951 1 N s 16 -0.172951 2 N s 2479 2480 Vector 11 Occ=0.000000D+00 E= 8.320944D-01 Symmetry=ag 2481 MO Center= 2.1D-18, 4.9D-18, 6.8D-16, r^2= 2.2D+00 2482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2483 ----- ------------ --------------- ----- ------------ --------------- 2484 9 0.924497 1 N pz 23 -0.924497 2 N pz 2485 6 -0.475146 1 N pz 20 0.475146 2 N pz 2486 2 -0.288960 1 N s 16 -0.288960 2 N s 2487 1 -0.151701 1 N s 15 -0.151701 2 N s 2488 2489 Vector 12 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b3u 2490 MO Center= -5.8D-21, 1.0D-31, -1.7D-18, r^2= 1.8D+00 2491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2492 ----- ------------ --------------- ----- ------------ --------------- 2493 4 0.652177 1 N px 18 0.652177 2 N px 2494 7 -0.620971 1 N px 21 -0.620971 2 N px 2495 2496 Vector 13 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b2u 2497 MO Center= -9.2D-32, 2.7D-18, -4.8D-17, r^2= 1.8D+00 2498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2499 ----- ------------ --------------- ----- ------------ --------------- 2500 5 0.652177 1 N py 19 0.652177 2 N py 2501 8 -0.620971 1 N py 22 -0.620971 2 N py 2502 2503 Vector 14 Occ=0.000000D+00 E= 9.886999D-01 Symmetry=ag 2504 MO Center= -6.5D-19, -3.8D-18, -6.6D-17, r^2= 1.8D+00 2505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2506 ----- ------------ --------------- ----- ------------ --------------- 2507 2 1.042401 1 N s 16 1.042401 2 N s 2508 3 -0.937747 1 N s 17 -0.937747 2 N s 2509 1 0.428696 1 N s 15 0.428696 2 N s 2510 6 -0.256885 1 N pz 20 0.256885 2 N pz 2511 9 0.177321 1 N pz 23 -0.177321 2 N pz 2512 2513 Vector 15 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b2g 2514 MO Center= 9.0D-21, 1.8D-34, 4.3D-17, r^2= 2.0D+00 2515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2516 ----- ------------ --------------- ----- ------------ --------------- 2517 7 1.137441 1 N px 21 -1.137441 2 N px 2518 4 -0.730121 1 N px 18 0.730121 2 N px 2519 2520 Vector 16 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b3g 2521 MO Center= -1.5D-43, -5.0D-23, 9.5D-18, r^2= 2.0D+00 2522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2523 ----- ------------ --------------- ----- ------------ --------------- 2524 8 1.137441 1 N py 22 -1.137441 2 N py 2525 5 -0.730121 1 N py 19 0.730121 2 N py 2526 2527 Vector 17 Occ=0.000000D+00 E= 1.096750D+00 Symmetry=b1u 2528 MO Center= 4.4D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 2529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2530 ----- ------------ --------------- ----- ------------ --------------- 2531 6 0.765650 1 N pz 20 0.765650 2 N pz 2532 9 -0.429003 1 N pz 23 -0.429003 2 N pz 2533 12 -0.221259 1 N d 0 26 0.221259 2 N d 0 2534 3 0.203371 1 N s 17 -0.203371 2 N s 2535 2 -0.170730 1 N s 16 0.170730 2 N s 2536 2537 2538 center of mass 2539 -------------- 2540 x = 0.00000000 y = 0.00000000 z = 0.00000000 2541 2542 moments of inertia (a.u.) 2543 ------------------ 2544 31.903607101713 0.000000000000 0.000000000000 2545 0.000000000000 31.903607101713 0.000000000000 2546 0.000000000000 0.000000000000 0.000000000000 2547 2548 Mulliken analysis of the total density 2549 -------------------------------------- 2550 2551 Atom Charge Shell Charges 2552 ----------- ------ ------------------------------------------------------- 2553 1 N 7 7.00 2.00 0.86 0.89 2.09 1.09 0.06 2554 2 N 7 7.00 2.00 0.86 0.89 2.09 1.09 0.06 2555 2556 Multipole analysis of the density wrt the origin 2557 ------------------------------------------------ 2558 2559 L x y z total open nuclear 2560 - - - - ----- ---- ------- 2561 0 0 0 0 -0.000000 0.000000 14.000000 2562 2563 1 1 0 0 0.000000 0.000000 0.000000 2564 1 0 1 0 0.000000 0.000000 0.000000 2565 1 0 0 1 -0.000000 0.000000 0.000000 2566 2567 2 2 0 0 -7.620878 0.000000 0.000000 2568 2 1 1 0 -0.000000 0.000000 0.000000 2569 2 1 0 1 0.000000 0.000000 0.000000 2570 2 0 2 0 -7.620878 0.000000 0.000000 2571 2 0 1 1 0.000000 0.000000 0.000000 2572 2 0 0 2 -8.688475 0.000000 15.948306 2573 2574 2575 Parallel integral file used 2 records with 0 large values 2576 2577 NWChem MP2 Semi-direct Energy/Gradient Module 2578 --------------------------------------------- 2579 2580 2581 Basis functions = 28 2582 Molecular orbitals = 28 2583 Frozen core = 2 2584 Frozen virtuals = 0 2585 Active alpha occupied = 5 2586 Active beta occupied = 5 2587 Active alpha virtual = 21 2588 Active beta virtual = 21 2589 Use MO symmetry = T 2590 Use skeleton AO sym = T 2591 2592 AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 2593 2594 GA uses MA = F GA memory limited = T 2595 2596 Available: 2597 local mem= 2.62D+07 2598 global mem= 2.62D+07 2599 local disk= 6.31D+08 2600 1 passes of 5: 1920029 5793 34974. 2601 2602 Semi-direct pass number 1 of 1 for RHF alpha+beta at 4.8s 2603Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s 2604 Done moints_semi at 5.0s 2605 Done maket at 5.0s 2606 Done pijab at 5.0s 2607 Done wijab at 5.0s 2608 Done lai at 5.0s 2609 Done nonsep at 5.2s 2610 Done multipass loop at 5.2s 2611 2612 2613 ------------------------------------------- 2614 SCF energy -108.946793930958 2615 Correlation energy -0.316157273275 2616 Singlet pairs -0.188961737068 2617 Triplet pairs -0.127195536207 2618 Total MP2 energy -109.262951204233 2619 ------------------------------------------- 2620 2621 2622 2623 --------------------------------------------------- 2624 Spin Component Scaled (SCS) MP2 2625 Same spin pairs -0.084797024138 2626 Same spin scaling factor 0.333333333333 2627 Opposite spin pairs -0.231360249137 2628 Opposite spin scaling fact. 1.200000000000 2629 SCS-MP2 correlation energy -0.305897973677 2630 Total SCS-MP2 energy -109.252691904635 2631 --------------------------------------------------- 2632 2633 NWChem CPHF Module 2634 ------------------ 2635 2636 2637 scftype = RHF 2638 nclosed = 7 2639 nopen = 0 2640 variables = 147 2641 tolerance = 1.0D-06 2642 max. iter = 100 2643 2644 2645 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 2646 2647 2648 Integral file = ./n2.aoints.0 2649 Record size in doubles = 65536 No. of integs per rec = 43688 2650 Max. records in memory = 2 Max. records in file = 9144 2651 No. of bits per label = 8 No. of bits per value = 64 2652 2653 2654File balance: exchanges= 0 moved= 0 time= 0.0 2655 2656 SCF residual: 9.783706863800005E-011 2657 2658 ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-13) ----- 2659 2660 iter nbas rnorm rnorm-scal ratio time 2661 ---- ---- ----------- ----------- --------- ------- 2662 1 1 2.8867E-02 2.1203E-01 0.0000 4.7 2663 2 2 4.7483E-03 3.4876E-02 0.1645 4.7 2664 3 3 7.5453E-04 5.5420E-03 0.1589 4.7 2665 4 4 8.1798E-05 6.0080E-04 0.1084 4.8 2666 5 5 6.9861E-06 5.1312E-05 0.0854 4.8 2667 6 6 4.2887E-07 3.1500E-06 0.0614 4.8 2668 7 7 3.3508E-08 2.4612E-07 0.0781 4.8 2669 2670 CPHF converged to 2.5D-07 in 7 iters 2671 2672 2673 Parallel integral file used 2 records with 0 large values 2674 2675 Dipole Moments (a.u.) 2676 -------------- 2677 Nuclear SCF SCF+MP2 2678 ----------- ----------- ----------- 2679 X 0.000000 0.000000 0.000000 2680 Y 0.000000 0.000000 0.000000 2681 Z 0.000000 -0.000000 -0.000000 2682 2683 2684 MP2 RHF natural orbital occupation numbers 2685 2686 2687 1 2688 1 2.0000 2689 2 2.0000 2690 3 1.9864 2691 4 1.9722 2692 5 1.9627 2693 6 1.9264 2694 7 1.9264 2695 8 0.0688 2696 9 0.0688 2697 10 0.0259 2698 11 0.0110 2699 12 0.0076 2700 13 0.0065 2701 14 0.0065 2702 15 0.0065 2703 16 0.0047 2704 17 0.0047 2705 18 0.0026 2706 19 0.0026 2707 20 0.0017 2708 21 0.0017 2709 22 0.0015 2710 23 0.0015 2711 24 0.0015 2712 25 0.0009 2713 26 0.0005 2714 27 0.0005 2715 28 0.0001 2716 2717 MP2 natural orbitals output to ./n2.mp2nos 2718 2719 Using symmetry 2720 2721 2722 mp2 ENERGY GRADIENTS 2723 2724 atom coordinates gradient 2725 x y z x y z 2726 1 n 0.000000 0.000000 -1.067317 0.000000 0.000000 0.000637 2727 2 n 0.000000 0.000000 1.067317 0.000000 0.000000 -0.000637 2728 2729 ---------------------------------------- 2730 | Time | 1-e(secs) | 2-e(secs) | 2731 ---------------------------------------- 2732 | CPU | 0.00 | 0.14 | 2733 ---------------------------------------- 2734 | WALL | 0.00 | 0.15 | 2735 ---------------------------------------- 2736 ----------------------- 2737 Performance information 2738 ----------------------- 2739 2740 Timer overhead = 0.00D+00 seconds/call 2741 2742 Nr. of calls CPU time (s) Wall time (s) GFlops 2743 --------------- ------------------- ------------------------------ ------------------- 2744Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2745mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 2746mp2: make 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.81E-2 1.81E-2 1.81E-2 1.81E-2 0.0 0.0 0.0 2747mp2: pija 1 1 1 0.0 0.0 0.0 3.67E-4 4.26E-4 4.85E-4 4.85E-4 0.0 0.0 0.0 2748mp2: wija 1 1 1 1.00E-3 1.00E-3 1.00E-3 4.98E-4 5.03E-4 5.08E-4 5.08E-4 0.0 0.0 0.0 2749mp2: lai 1 1 1 9.99E-4 9.99E-4 1.00E-3 1.88E-3 1.95E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 2750mp2: back 1 1 1 2.10E-2 2.10E-2 2.10E-2 2.12E-2 2.12E-2 2.12E-2 2.12E-2 0.0 0.0 0.0 2751mp2: nons 1 1 1 0.19 0.20 0.21 0.19 0.20 0.21 0.21 0.0 0.0 0.0 2752mp2: laif 1 1 1 6.90E-2 7.10E-2 7.30E-2 7.35E-2 7.35E-2 7.35E-2 7.35E-2 0.0 0.0 0.0 2753mp2: cphf 1 1 1 0.12 0.12 0.12 0.14 0.14 0.14 0.14 0.0 0.0 0.0 2754mp2: wijf 1 1 1 6.40E-2 6.85E-2 7.30E-2 7.25E-2 7.25E-2 7.25E-2 7.25E-2 0.0 0.0 0.0 2755mp2: sep 1 1 1 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 2756mp2: tota 1 1 1 0.90 0.90 0.90 0.96 0.96 0.96 0.96 0.0 0.0 0.0 2757 2758 The average no. of pstat calls per process was 1.20D+01 2759 with a timing overhead of 0.00D+00s 2760 2761 2762 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2763 ---- ---------------- -------- -------- -------- -------- -------- -------- 2764@ 2 -109.26295120 -2.6D-04 0.00064 0.00064 0.00561 0.00972 5.7 2765 2766 2767 2768 2769 Z-matrix (autoz) 2770 -------- 2771 2772 Units are Angstrom for bonds and degrees for angles 2773 2774 Type Name I J K L M Value Gradient 2775 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 2776 1 Stretch 1 2 1.12960 -0.00064 2777 2778 NWChem SCF Module 2779 ----------------- 2780 2781 2782 2783 ao basis = "ao basis" 2784 functions = 28 2785 atoms = 2 2786 closed shells = 7 2787 open shells = 0 2788 charge = 0.00 2789 wavefunction = RHF 2790 input vectors = ./n2.movecs 2791 output vectors = ./n2.movecs 2792 use symmetry = T 2793 symmetry adapt = T 2794 lock orbitals = T 2795 2796 2797 Summary of "ao basis" -> "ao basis" (spherical) 2798 ------------------------------------------------------------------------------ 2799 Tag Description Shells Functions and Types 2800 ---------------- ------------------------------ ------ --------------------- 2801 n cc-pvdz 6 14 3s2p1d 2802 2803 2804 Symmetry analysis of basis 2805 -------------------------- 2806 2807 ag 7 2808 au 1 2809 b1g 1 2810 b1u 7 2811 b2g 3 2812 b2u 3 2813 b3g 3 2814 b3u 3 2815 2816 2817 Forming initial guess at 5.7s 2818 2819 2820 Loading old vectors from job with title : 2821 2822 2823 2824 2825 Symmetry analysis of molecular orbitals - initial 2826 ------------------------------------------------- 2827 2828 Numbering of irreducible representations: 2829 2830 1 ag 2 au 3 b1g 4 b1u 5 b2g 2831 6 b2u 7 b3g 8 b3u 2832 2833 Orbital symmetries: 2834 2835 1 ag 2 b1u 3 ag 4 b1u 5 b3u 2836 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 2837 11 ag 12 b3u 13 b2u 14 ag 15 b2g 2838 16 b3g 17 b1u 2839 2840 2841 Starting SCF solution at 5.8s 2842 2843 2844 2845 ---------------------------------------------- 2846 Quadratically convergent ROHF 2847 2848 Convergence threshold : 1.000E-08 2849 Maximum no. of iterations : 30 2850 Final Fock-matrix accuracy: 1.000E-10 2851 ---------------------------------------------- 2852 2853 2854 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 2855 2856 2857 Integral file = ./n2.aoints.0 2858 Record size in doubles = 65536 No. of integs per rec = 43688 2859 Max. records in memory = 2 Max. records in file = 9144 2860 No. of bits per label = 8 No. of bits per value = 64 2861 2862 2863File balance: exchanges= 0 moved= 0 time= 0.0 2864 2865 2866 iter energy gnorm gmax time 2867 ----- ------------------- --------- --------- -------- 2868 1 -108.9467122906 8.24D-04 3.91D-04 5.1 2869 2 -108.9467123414 2.17D-07 1.25D-07 5.2 2870 3 -108.9467123414 7.68D-10 3.25D-10 5.2 2871 movecs_lock 7 5 2872 movecs_lock 5 7 2873 movecs_lock 9 8 2874 movecs_lock 8 9 2875 movecs_lock 27 26 2876 movecs_lock 26 27 2877 2878 2879 Final RHF results 2880 ------------------ 2881 2882 Total SCF energy = -108.946712341409 2883 One-electron energy = -192.921682362427 2884 Two-electron energy = 61.025441156530 2885 Nuclear repulsion energy = 22.949528864489 2886 2887 Time for solution = 0.3s 2888 2889 2890 2891 Symmetry analysis of molecular orbitals - final 2892 ----------------------------------------------- 2893 2894 Numbering of irreducible representations: 2895 2896 1 ag 2 au 3 b1g 4 b1u 5 b2g 2897 6 b2u 7 b3g 8 b3u 2898 2899 Orbital symmetries: 2900 2901 1 ag 2 b1u 3 ag 4 b1u 5 b3u 2902 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 2903 11 ag 12 b3u 13 b2u 14 ag 15 b2g 2904 16 b3g 17 b1u 2905 2906 Final eigenvalues 2907 ----------------- 2908 2909 1 2910 1 -15.6965 2911 2 -15.6937 2912 3 -1.4477 2913 4 -0.7844 2914 5 -0.5949 2915 6 -0.5949 2916 7 -0.6233 2917 8 0.1589 2918 9 0.1589 2919 10 0.5832 2920 11 0.8322 2921 12 0.8809 2922 13 0.8809 2923 14 0.9887 2924 15 1.0440 2925 16 1.0440 2926 17 1.0964 2927 2928 ROHF Final Molecular Orbital Analysis 2929 ------------------------------------- 2930 2931 Vector 2 Occ=2.000000D+00 E=-1.569370D+01 Symmetry=b1u 2932 MO Center= 8.7D-24, -1.3D-23, -2.2D-16, r^2= 3.4D-01 2933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2934 ----- ------------ --------------- ----- ------------ --------------- 2935 1 0.708219 1 N s 15 -0.708219 2 N s 2936 2937 Vector 3 Occ=2.000000D+00 E=-1.447669D+00 Symmetry=ag 2938 MO Center= 2.6D-21, 6.2D-21, -1.9D-17, r^2= 4.6D-01 2939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2940 ----- ------------ --------------- ----- ------------ --------------- 2941 2 0.334609 1 N s 16 0.334609 2 N s 2942 6 0.210132 1 N pz 20 -0.210132 2 N pz 2943 3 0.202388 1 N s 17 0.202388 2 N s 2944 2945 Vector 4 Occ=2.000000D+00 E=-7.844286D-01 Symmetry=b1u 2946 MO Center= -5.5D-21, 2.0D-20, 2.5D-17, r^2= 1.3D+00 2947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2948 ----- ------------ --------------- ----- ------------ --------------- 2949 3 0.422972 1 N s 17 -0.422972 2 N s 2950 2 0.332344 1 N s 16 -0.332344 2 N s 2951 6 -0.209559 1 N pz 20 -0.209559 2 N pz 2952 2953 Vector 5 Occ=2.000000D+00 E=-5.948693D-01 Symmetry=b3u 2954 MO Center= -1.4D-18, -1.4D-30, 8.7D-18, r^2= 9.3D-01 2955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2956 ----- ------------ --------------- ----- ------------ --------------- 2957 4 0.424041 1 N px 18 0.424041 2 N px 2958 7 0.263943 1 N px 21 0.263943 2 N px 2959 2960 Vector 6 Occ=2.000000D+00 E=-5.948693D-01 Symmetry=b2u 2961 MO Center= -5.1D-31, -3.7D-18, -4.9D-17, r^2= 9.3D-01 2962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2963 ----- ------------ --------------- ----- ------------ --------------- 2964 5 0.424041 1 N py 19 0.424041 2 N py 2965 8 0.263943 1 N py 22 0.263943 2 N py 2966 2967 Vector 7 Occ=2.000000D+00 E=-6.233232D-01 Symmetry=ag 2968 MO Center= -5.8D-22, -1.3D-21, 4.3D-18, r^2= 1.3D+00 2969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2970 ----- ------------ --------------- ----- ------------ --------------- 2971 6 0.455025 1 N pz 20 -0.455025 2 N pz 2972 3 -0.323553 1 N s 17 -0.323553 2 N s 2973 9 0.217120 1 N pz 23 -0.217120 2 N pz 2974 2975 Vector 8 Occ=0.000000D+00 E= 1.589151D-01 Symmetry=b2g 2976 MO Center= 3.7D-19, -3.3D-33, 1.7D-17, r^2= 1.4D+00 2977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2978 ----- ------------ --------------- ----- ------------ --------------- 2979 7 0.650889 1 N px 21 -0.650889 2 N px 2980 4 0.431454 1 N px 18 -0.431454 2 N px 2981 2982 Vector 9 Occ=0.000000D+00 E= 1.589151D-01 Symmetry=b3g 2983 MO Center= 8.6D-34, -1.6D-18, -8.0D-17, r^2= 1.4D+00 2984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2985 ----- ------------ --------------- ----- ------------ --------------- 2986 8 0.650889 1 N py 22 -0.650889 2 N py 2987 5 0.431454 1 N py 19 -0.431454 2 N py 2988 2989 Vector 10 Occ=0.000000D+00 E= 5.832052D-01 Symmetry=b1u 2990 MO Center= -1.1D-20, 2.4D-20, -3.5D-16, r^2= 3.1D+00 2991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2992 ----- ------------ --------------- ----- ------------ --------------- 2993 3 3.557411 1 N s 17 -3.557411 2 N s 2994 9 2.479790 1 N pz 23 2.479790 2 N pz 2995 2 0.172989 1 N s 16 -0.172989 2 N s 2996 2997 Vector 11 Occ=0.000000D+00 E= 8.321925D-01 Symmetry=ag 2998 MO Center= 2.1D-18, 4.9D-18, -6.9D-16, r^2= 2.2D+00 2999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3000 ----- ------------ --------------- ----- ------------ --------------- 3001 9 0.924333 1 N pz 23 -0.924333 2 N pz 3002 6 -0.475272 1 N pz 20 0.475272 2 N pz 3003 2 -0.288837 1 N s 16 -0.288837 2 N s 3004 1 -0.151643 1 N s 15 -0.151643 2 N s 3005 3006 Vector 12 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b3u 3007 MO Center= -5.8D-21, 1.1D-31, 3.5D-17, r^2= 1.8D+00 3008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3009 ----- ------------ --------------- ----- ------------ --------------- 3010 4 0.652255 1 N px 18 0.652255 2 N px 3011 7 -0.620980 1 N px 21 -0.620980 2 N px 3012 3013 Vector 13 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b2u 3014 MO Center= -9.2D-32, 2.7D-18, -4.4D-17, r^2= 1.8D+00 3015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3016 ----- ------------ --------------- ----- ------------ --------------- 3017 5 0.652255 1 N py 19 0.652255 2 N py 3018 8 -0.620980 1 N py 22 -0.620980 2 N py 3019 3020 Vector 14 Occ=0.000000D+00 E= 9.886735D-01 Symmetry=ag 3021 MO Center= -6.5D-19, -3.8D-18, -2.7D-16, r^2= 1.8D+00 3022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3023 ----- ------------ --------------- ----- ------------ --------------- 3024 2 1.042437 1 N s 16 1.042437 2 N s 3025 3 -0.937781 1 N s 17 -0.937781 2 N s 3026 1 0.428711 1 N s 15 0.428711 2 N s 3027 6 -0.256777 1 N pz 20 0.256777 2 N pz 3028 9 0.177270 1 N pz 23 -0.177270 2 N pz 3029 3030 Vector 15 Occ=0.000000D+00 E= 1.044010D+00 Symmetry=b2g 3031 MO Center= 9.2D-21, 1.9D-34, 2.0D-16, r^2= 2.0D+00 3032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3033 ----- ------------ --------------- ----- ------------ --------------- 3034 7 1.137284 1 N px 21 -1.137284 2 N px 3035 4 -0.730100 1 N px 18 0.730100 2 N px 3036 3037 Vector 16 Occ=0.000000D+00 E= 1.044010D+00 Symmetry=b3g 3038 MO Center= -1.6D-43, -5.3D-23, 3.5D-18, r^2= 2.0D+00 3039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3040 ----- ------------ --------------- ----- ------------ --------------- 3041 8 1.137284 1 N py 22 -1.137284 2 N py 3042 5 -0.730100 1 N py 19 0.730100 2 N py 3043 3044 Vector 17 Occ=0.000000D+00 E= 1.096379D+00 Symmetry=b1u 3045 MO Center= 4.4D-18, -2.7D-17, 2.0D-15, r^2= 1.2D+00 3046 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3047 ----- ------------ --------------- ----- ------------ --------------- 3048 6 0.765710 1 N pz 20 0.765710 2 N pz 3049 9 -0.430836 1 N pz 23 -0.430836 2 N pz 3050 12 -0.221178 1 N d 0 26 0.221178 2 N d 0 3051 3 0.200158 1 N s 17 -0.200158 2 N s 3052 2 -0.170344 1 N s 16 0.170344 2 N s 3053 3054 3055 center of mass 3056 -------------- 3057 x = 0.00000000 y = 0.00000000 z = 0.00000000 3058 3059 moments of inertia (a.u.) 3060 ------------------ 3061 31.918162078211 0.000000000000 0.000000000000 3062 0.000000000000 31.918162078211 0.000000000000 3063 0.000000000000 0.000000000000 0.000000000000 3064 3065 Mulliken analysis of the total density 3066 -------------------------------------- 3067 3068 Atom Charge Shell Charges 3069 ----------- ------ ------------------------------------------------------- 3070 1 N 7 7.00 2.00 0.86 0.89 2.09 1.09 0.06 3071 2 N 7 7.00 2.00 0.86 0.89 2.09 1.09 0.06 3072 3073 Multipole analysis of the density wrt the origin 3074 ------------------------------------------------ 3075 3076 L x y z total open nuclear 3077 - - - - ----- ---- ------- 3078 0 0 0 0 -0.000000 0.000000 14.000000 3079 3080 1 1 0 0 0.000000 0.000000 0.000000 3081 1 0 1 0 0.000000 0.000000 0.000000 3082 1 0 0 1 -0.000000 0.000000 0.000000 3083 3084 2 2 0 0 -7.621521 0.000000 0.000000 3085 2 1 1 0 -0.000000 0.000000 0.000000 3086 2 1 0 1 0.000000 0.000000 0.000000 3087 2 0 2 0 -7.621521 0.000000 0.000000 3088 2 0 1 1 0.000000 0.000000 0.000000 3089 2 0 0 2 -8.688628 0.000000 15.955582 3090 3091 3092 Parallel integral file used 2 records with 0 large values 3093 3094 NWChem MP2 Semi-direct Energy/Gradient Module 3095 --------------------------------------------- 3096 3097 3098 Basis functions = 28 3099 Molecular orbitals = 28 3100 Frozen core = 2 3101 Frozen virtuals = 0 3102 Active alpha occupied = 5 3103 Active beta occupied = 5 3104 Active alpha virtual = 21 3105 Active beta virtual = 21 3106 Use MO symmetry = T 3107 Use skeleton AO sym = T 3108 3109 AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 3110 3111 GA uses MA = F GA memory limited = T 3112 3113 Available: 3114 local mem= 2.62D+07 3115 global mem= 2.62D+07 3116 local disk= 6.31D+08 3117 1 passes of 5: 339849 3477 23193. 3118 3119 Semi-direct pass number 1 of 1 for RHF alpha+beta at 6.1s 3120Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s 3121 Done moints_semi at 6.3s 3122 Done maket at 6.3s 3123 Done multipass loop at 6.3s 3124 3125 3126 ------------------------------------------- 3127 SCF energy -108.946712341409 3128 Correlation energy -0.316239024474 3129 Singlet pairs -0.189005872355 3130 Triplet pairs -0.127233152119 3131 Total MP2 energy -109.262951365883 3132 ------------------------------------------- 3133 3134 3135 3136 --------------------------------------------------- 3137 Spin Component Scaled (SCS) MP2 3138 Same spin pairs -0.084822101413 3139 Same spin scaling factor 0.333333333333 3140 Opposite spin pairs -0.231416923062 3141 Opposite spin scaling fact. 1.200000000000 3142 SCS-MP2 correlation energy -0.305974341478 3143 Total SCS-MP2 energy -109.252686682887 3144 --------------------------------------------------- 3145 3146 ----------------------- 3147 Performance information 3148 ----------------------- 3149 3150 Timer overhead = 1.00D-07 seconds/call 3151 3152 Nr. of calls CPU time (s) Wall time (s) GFlops 3153 --------------- ------------------- ------------------------------ ------------------- 3154Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3155mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 3156mp2: make 1 1 1 1.50E-2 1.50E-2 1.50E-2 1.77E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 3157mp2: tota 1 1 1 0.20 0.20 0.20 0.22 0.22 0.22 0.22 0.0 0.0 0.0 3158 3159 The average no. of pstat calls per process was 3.00D+00 3160 with a timing overhead of 3.00D-07s 3161 3162 Line search: 3163 step= 1.00 grad=-3.1D-07 hess= 1.5D-07 energy= -109.262951 mode=accept 3164 new step= 1.00 predicted energy= -109.262951 3165 3166 -------- 3167 Step 3 3168 -------- 3169 3170 3171 Geometry "geometry" -> "geometry" 3172 --------------------------------- 3173 3174 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3175 3176 No. Tag Charge X Y Z 3177 ---- ---------------- ---------- -------------- -------------- -------------- 3178 1 n 7.0000 0.00000000 0.00000000 -0.56492849 3179 2 n 7.0000 0.00000000 0.00000000 0.56492849 3180 3181 Atomic Mass 3182 ----------- 3183 3184 n 14.003070 3185 3186 3187 Effective nuclear repulsion energy (a.u.) 22.9495288645 3188 3189 Nuclear Dipole moment (a.u.) 3190 ---------------------------- 3191 X Y Z 3192 ---------------- ---------------- ---------------- 3193 0.0000000000 0.0000000000 0.0000000000 3194 3195 Symmetry information 3196 -------------------- 3197 3198 Group name D2h 3199 Group number 26 3200 Group order 8 3201 No. of unique centers 1 3202 3203 Symmetry unique atoms 3204 3205 1 3206 3207 NWChem SCF Module 3208 ----------------- 3209 3210 3211 3212 ao basis = "ao basis" 3213 functions = 28 3214 atoms = 2 3215 closed shells = 7 3216 open shells = 0 3217 charge = 0.00 3218 wavefunction = RHF 3219 input vectors = ./n2.movecs 3220 output vectors = ./n2.movecs 3221 use symmetry = T 3222 symmetry adapt = T 3223 lock orbitals = T 3224 3225 3226 Summary of "ao basis" -> "ao basis" (spherical) 3227 ------------------------------------------------------------------------------ 3228 Tag Description Shells Functions and Types 3229 ---------------- ------------------------------ ------ --------------------- 3230 n cc-pvdz 6 14 3s2p1d 3231 3232 3233 Symmetry analysis of basis 3234 -------------------------- 3235 3236 ag 7 3237 au 1 3238 b1g 1 3239 b1u 7 3240 b2g 3 3241 b2u 3 3242 b3g 3 3243 b3u 3 3244 3245 3246 The SCF is already converged 3247 3248 Total SCF energy = -108.946712341409 3249 3250 NWChem MP2 Semi-direct Energy/Gradient Module 3251 --------------------------------------------- 3252 3253 3254 Basis functions = 28 3255 Molecular orbitals = 28 3256 Frozen core = 2 3257 Frozen virtuals = 0 3258 Active alpha occupied = 5 3259 Active beta occupied = 5 3260 Active alpha virtual = 21 3261 Active beta virtual = 21 3262 Use MO symmetry = T 3263 Use skeleton AO sym = T 3264 3265 AO/Fock/Back tols = 1.0D-11 1.0D-11 1.0D-11 3266 3267 GA uses MA = F GA memory limited = T 3268 3269 Available: 3270 local mem= 2.62D+07 3271 global mem= 2.62D+07 3272 local disk= 6.31D+08 3273 1 passes of 5: 1920029 5793 34974. 3274 3275 Semi-direct pass number 1 of 1 for RHF alpha+beta at 6.4s 3276Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s 3277 Done moints_semi at 6.5s 3278 Done maket at 6.5s 3279 Done pijab at 6.5s 3280 Done wijab at 6.6s 3281 Done lai at 6.6s 3282 Done nonsep at 6.8s 3283 Done multipass loop at 6.8s 3284 3285 3286 ------------------------------------------- 3287 SCF energy -108.946712341409 3288 Correlation energy -0.316239024474 3289 Singlet pairs -0.189005872355 3290 Triplet pairs -0.127233152119 3291 Total MP2 energy -109.262951365883 3292 ------------------------------------------- 3293 3294 3295 3296 --------------------------------------------------- 3297 Spin Component Scaled (SCS) MP2 3298 Same spin pairs -0.084822101413 3299 Same spin scaling factor 0.333333333333 3300 Opposite spin pairs -0.231416923062 3301 Opposite spin scaling fact. 1.200000000000 3302 SCS-MP2 correlation energy -0.305974341478 3303 Total SCS-MP2 energy -109.252686682887 3304 --------------------------------------------------- 3305 3306 NWChem CPHF Module 3307 ------------------ 3308 3309 3310 scftype = RHF 3311 nclosed = 7 3312 nopen = 0 3313 variables = 147 3314 tolerance = 1.0D-06 3315 max. iter = 100 3316 3317 3318 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 3319 3320 3321 Integral file = ./n2.aoints.0 3322 Record size in doubles = 65536 No. of integs per rec = 43688 3323 Max. records in memory = 2 Max. records in file = 9144 3324 No. of bits per label = 8 No. of bits per value = 64 3325 3326 3327File balance: exchanges= 0 moved= 0 time= 0.0 3328 3329 SCF residual: 7.683053135782246E-010 3330 3331 ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-13) ----- 3332 3333 iter nbas rnorm rnorm-scal ratio time 3334 ---- ---- ----------- ----------- --------- ------- 3335 1 1 2.8891E-02 2.1209E-01 0.0000 6.2 3336 2 2 4.7517E-03 3.4883E-02 0.1645 6.2 3337 3 3 7.5504E-04 5.5429E-03 0.1589 6.2 3338 4 4 8.1843E-05 6.0083E-04 0.1084 6.2 3339 5 5 6.9864E-06 5.1289E-05 0.0854 6.2 3340 6 6 4.2916E-07 3.1505E-06 0.0614 6.2 3341 7 7 3.3576E-08 2.4649E-07 0.0782 6.2 3342 3343 CPHF converged to 2.5D-07 in 7 iters 3344 3345 3346 Parallel integral file used 2 records with 0 large values 3347 3348 Dipole Moments (a.u.) 3349 -------------- 3350 Nuclear SCF SCF+MP2 3351 ----------- ----------- ----------- 3352 X 0.000000 0.000000 0.000000 3353 Y 0.000000 0.000000 0.000000 3354 Z 0.000000 0.000000 0.000000 3355 3356 3357 MP2 RHF natural orbital occupation numbers 3358 3359 3360 1 3361 1 2.0000 3362 2 2.0000 3363 3 1.9864 3364 4 1.9722 3365 5 1.9627 3366 6 1.9264 3367 7 1.9264 3368 8 0.0689 3369 9 0.0689 3370 10 0.0259 3371 11 0.0110 3372 12 0.0076 3373 13 0.0065 3374 14 0.0064 3375 15 0.0064 3376 16 0.0047 3377 17 0.0047 3378 18 0.0026 3379 19 0.0026 3380 20 0.0017 3381 21 0.0017 3382 22 0.0015 3383 23 0.0015 3384 24 0.0015 3385 25 0.0009 3386 26 0.0005 3387 27 0.0005 3388 28 0.0001 3389 3390 MP2 natural orbitals output to ./n2.mp2nos 3391 3392 Using symmetry 3393 3394 3395 mp2 ENERGY GRADIENTS 3396 3397 atom coordinates gradient 3398 x y z x y z 3399 1 n 0.000000 0.000000 -1.067560 0.000000 0.000000 0.000027 3400 2 n 0.000000 0.000000 1.067560 0.000000 0.000000 -0.000027 3401 3402 ---------------------------------------- 3403 | Time | 1-e(secs) | 2-e(secs) | 3404 ---------------------------------------- 3405 | CPU | 0.00 | 0.15 | 3406 ---------------------------------------- 3407 | WALL | 0.00 | 0.15 | 3408 ---------------------------------------- 3409 ----------------------- 3410 Performance information 3411 ----------------------- 3412 3413 Timer overhead = 0.00D+00 seconds/call 3414 3415 Nr. of calls CPU time (s) Wall time (s) GFlops 3416 --------------- ------------------- ------------------------------ ------------------- 3417Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3418mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 3419mp2: make 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.80E-2 1.81E-2 1.81E-2 1.81E-2 0.0 0.0 0.0 3420mp2: pija 1 1 1 0.0 0.0 0.0 3.52E-4 4.16E-4 4.80E-4 4.80E-4 0.0 0.0 0.0 3421mp2: wija 1 1 1 9.99E-4 1.00E-3 1.00E-3 5.02E-4 5.11E-4 5.20E-4 5.20E-4 0.0 0.0 0.0 3422mp2: lai 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.95E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 3423mp2: back 1 1 1 2.00E-2 2.05E-2 2.10E-2 2.15E-2 2.15E-2 2.15E-2 2.15E-2 0.0 0.0 0.0 3424mp2: nons 1 1 1 0.19 0.20 0.21 0.19 0.20 0.21 0.21 0.0 0.0 0.0 3425mp2: laif 1 1 1 7.00E-2 7.20E-2 7.40E-2 7.39E-2 7.40E-2 7.40E-2 7.40E-2 0.0 0.0 0.0 3426mp2: cphf 1 1 1 0.11 0.11 0.12 0.14 0.14 0.14 0.14 0.0 0.0 0.0 3427mp2: wijf 1 1 1 6.70E-2 7.00E-2 7.30E-2 7.30E-2 7.30E-2 7.30E-2 7.30E-2 0.0 0.0 0.0 3428mp2: sep 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 3429mp2: tota 1 1 1 0.89 0.90 0.91 0.96 0.96 0.96 0.96 0.0 0.0 0.0 3430 3431 The average no. of pstat calls per process was 1.20D+01 3432 with a timing overhead of 0.00D+00s 3433 3434 3435 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3436 ---- ---------------- -------- -------- -------- -------- -------- -------- 3437@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 7.3 3438 ok ok ok ok 3439 3440 3441 3442 Z-matrix (autoz) 3443 -------- 3444 3445 Units are Angstrom for bonds and degrees for angles 3446 3447 Type Name I J K L M Value Gradient 3448 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 3449 1 Stretch 1 2 1.12986 -0.00003 3450 3451 3452 ---------------------- 3453 Optimization converged 3454 ---------------------- 3455 3456 3457 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3458 ---- ---------------- -------- -------- -------- -------- -------- -------- 3459@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 7.3 3460 ok ok ok ok 3461 3462 3463 3464 Z-matrix (autoz) 3465 -------- 3466 3467 Units are Angstrom for bonds and degrees for angles 3468 3469 Type Name I J K L M Value Gradient 3470 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 3471 1 Stretch 1 2 1.12986 -0.00003 3472 3473 3474 3475 Geometry "geometry" -> "geometry" 3476 --------------------------------- 3477 3478 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3479 3480 No. Tag Charge X Y Z 3481 ---- ---------------- ---------- -------------- -------------- -------------- 3482 1 n 7.0000 0.00000000 0.00000000 -0.56492849 3483 2 n 7.0000 0.00000000 0.00000000 0.56492849 3484 3485 Atomic Mass 3486 ----------- 3487 3488 n 14.003070 3489 3490 3491 Effective nuclear repulsion energy (a.u.) 22.9495288645 3492 3493 Nuclear Dipole moment (a.u.) 3494 ---------------------------- 3495 X Y Z 3496 ---------------- ---------------- ---------------- 3497 0.0000000000 0.0000000000 0.0000000000 3498 3499 Symmetry information 3500 -------------------- 3501 3502 Group name D2h 3503 Group number 26 3504 Group order 8 3505 No. of unique centers 1 3506 3507 Symmetry unique atoms 3508 3509 1 3510 3511 3512 Final and change from initial internal coordinates 3513 -------------------------------------------------- 3514 3515 3516 3517 Z-matrix (autoz) 3518 -------- 3519 3520 Units are Angstrom for bonds and degrees for angles 3521 3522 Type Name I J K L M Value Change 3523 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 3524 1 Stretch 1 2 1.12986 0.12986 3525 3526 ============================================================================== 3527 internuclear distances 3528 ------------------------------------------------------------------------------ 3529 center one | center two | atomic units | angstroms 3530 ------------------------------------------------------------------------------ 3531 2 n | 1 n | 2.13512 | 1.12986 3532 ------------------------------------------------------------------------------ 3533 number of included internuclear distances: 1 3534 ============================================================================== 3535 3536 3537 3538 3539 Task times cpu: 6.5s wall: 7.2s 3540 3541 3542 NWChem Input Module 3543 ------------------- 3544 3545 3546 3547 3548 NWChem Geometry Optimization 3549 ---------------------------- 3550 3551 3552 maximum gradient threshold (gmax) = 0.000450 3553 rms gradient threshold (grms) = 0.000300 3554 maximum cartesian step threshold (xmax) = 0.001800 3555 rms cartesian step threshold (xrms) = 0.001200 3556 fixed trust radius (trust) = 0.300000 3557 maximum step size to saddle (sadstp) = 0.100000 3558 energy precision (eprec) = 1.0D-07 3559 maximum number of steps (nptopt) = 20 3560 initial hessian option (inhess) = 0 3561 line search option (linopt) = 1 3562 hessian update option (modupd) = 1 3563 saddle point option (modsad) = 0 3564 initial eigen-mode to follow (moddir) = 0 3565 initial variable to follow (vardir) = 0 3566 follow first negative mode (firstneg) = T 3567 apply conjugacy (opcg) = F 3568 source of zmatrix = autoz 3569 3570 3571 ------------------- 3572 Energy Minimization 3573 ------------------- 3574 3575 3576 Names of Z-matrix variables 3577 1 3578 3579 Variables with the same non-blank name are constrained to be equal 3580 3581 3582 Using old Hessian from previous optimization 3583 3584 -------- 3585 Step 0 3586 -------- 3587 3588 3589 Geometry "geometry" -> "geometry" 3590 --------------------------------- 3591 3592 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3593 3594 No. Tag Charge X Y Z 3595 ---- ---------------- ---------- -------------- -------------- -------------- 3596 1 n 7.0000 0.00000000 0.00000000 -0.56492849 3597 2 n 7.0000 0.00000000 0.00000000 0.56492849 3598 3599 Atomic Mass 3600 ----------- 3601 3602 n 14.003070 3603 3604 3605 Effective nuclear repulsion energy (a.u.) 22.9495288645 3606 3607 Nuclear Dipole moment (a.u.) 3608 ---------------------------- 3609 X Y Z 3610 ---------------- ---------------- ---------------- 3611 0.0000000000 0.0000000000 0.0000000000 3612 3613 Symmetry information 3614 -------------------- 3615 3616 Group name D2h 3617 Group number 26 3618 Group order 8 3619 No. of unique centers 1 3620 3621 Symmetry unique atoms 3622 3623 1 3624 3625 NWChem Numerical Gradients Module 3626 --------------------------------- 3627 3628 3629 No. of totally-symmetric internal modes = 1 3630 3631 NWChem SCF Module 3632 ----------------- 3633 3634 3635 3636 ao basis = "ao basis" 3637 functions = 28 3638 atoms = 2 3639 closed shells = 7 3640 open shells = 0 3641 charge = 0.00 3642 wavefunction = RHF 3643 input vectors = ./n2.movecs 3644 output vectors = ./n2.movecs 3645 use symmetry = T 3646 symmetry adapt = T 3647 lock orbitals = T 3648 3649 3650 Summary of "ao basis" -> "ao basis" (spherical) 3651 ------------------------------------------------------------------------------ 3652 Tag Description Shells Functions and Types 3653 ---------------- ------------------------------ ------ --------------------- 3654 n cc-pvdz 6 14 3s2p1d 3655 3656 3657 Symmetry analysis of basis 3658 -------------------------- 3659 3660 ag 7 3661 au 1 3662 b1g 1 3663 b1u 7 3664 b2g 3 3665 b2u 3 3666 b3g 3 3667 b3u 3 3668 3669 3670 The SCF is already converged 3671 3672 Total SCF energy = -108.946712341409 3673 3674 3675 3676 Four-Index Transformation 3677 ------------------------- 3678 Number of basis functions: 28 3679 Number of shells: 12 3680 Number of occupied orbitals: 7 3681 Number of occ. correlated orbitals: 5 3682 Block length: 16 3683 Superscript MO index range: 3 - 7 3684 Subscript MO index range: 3 - 28 3685 MO coefficients read from: ./n2.movecs 3686 Number of operator matrices in core: 30 3687 Half-transformed integrals produced 3688 3689 Pass: 1 Index range: 3 - 7 Time: 0.13 3690 ------------------------------------------ 3691 MP2 Energy (coupled cluster initial guess) 3692 ------------------------------------------ 3693 Reference energy: -108.946712341408869 3694 MP2 Corr. energy: -0.316239024474090 3695 Total MP2 energy: -109.262951365882955 3696 3697 3698 **************************************************************************** 3699 the segmented parallel ccsd program: 2 nodes 3700 **************************************************************************** 3701 3702 3703 3704 3705 level of theory ccsd 3706 number of core 2 3707 number of occupied 5 3708 number of virtual 21 3709 number of deleted 0 3710 total functions 28 3711 number of shells 12 3712 basis label 566 3713 3714 3715 3716 ***** ccsd parameters ***** 3717 iprt = 0 3718 convi = 0.100E-07 3719 maxit = 20 3720 mxvec = 5 3721 memory 26211692 3722 IO offset 20.0000000000000 3723 IO error message >End of File 3724 file_read_ga: failing writing to ./n2.t2 3725 Failed reading restart vector from ./n2.t2 3726 Using MP2 initial guess vector 3727 3728 3729------------------------------------------------------------------------- 3730 iter correlation delta rms T2 Non-T2 Main 3731 energy energy error ampl ampl Block 3732 time time time 3733------------------------------------------------------------------------- 3734 g_st2 size: 1 MB 3735 mem. avail 199 MB 3736Memory based method: ST2 is allocated 3737 ST2 array is replicated 0.00s 3738 1 -0.3012052086 -3.012D-01 3.707D-02 0.20 0.00 0.16 3739 g_st2 size: 1 MB 3740 mem. avail 199 MB 3741Memory based method: ST2 is allocated 3742 ST2 array is replicated 0.00s 3743 2 -0.3154009233 -1.420D-02 3.933D-02 0.06 0.00 0.02 3744 g_st2 size: 1 MB 3745 mem. avail 199 MB 3746Memory based method: ST2 is allocated 3747 ST2 array is replicated 0.00s 3748 3 -0.3148516230 5.493D-04 4.066D-03 0.06 0.00 0.02 3749 g_st2 size: 1 MB 3750 mem. avail 199 MB 3751Memory based method: ST2 is allocated 3752 ST2 array is replicated 0.00s 3753 4 -0.3164636398 -1.612D-03 1.096D-03 0.06 0.00 0.02 3754 g_st2 size: 1 MB 3755 mem. avail 199 MB 3756Memory based method: ST2 is allocated 3757 ST2 array is replicated 0.00s 3758 5 -0.3165458226 -8.218D-05 2.603D-04 0.06 0.00 0.02 3759 g_st2 size: 1 MB 3760 mem. avail 199 MB 3761Memory based method: ST2 is allocated 3762 ST2 array is replicated 0.00s 3763 6 -0.3165630258 -1.720D-05 6.716D-05 0.06 0.00 0.02 3764 g_st2 size: 1 MB 3765 mem. avail 199 MB 3766Memory based method: ST2 is allocated 3767 ST2 array is replicated 0.00s 3768 7 -0.3165639246 -8.988D-07 1.533D-05 0.06 0.00 0.02 3769 g_st2 size: 1 MB 3770 mem. avail 199 MB 3771Memory based method: ST2 is allocated 3772 ST2 array is replicated 0.00s 3773 8 -0.3165647831 -8.585D-07 1.027D-06 0.06 0.00 0.02 3774 g_st2 size: 1 MB 3775 mem. avail 199 MB 3776Memory based method: ST2 is allocated 3777 ST2 array is replicated 0.00s 3778 9 -0.3165648327 -4.964D-08 8.459D-07 0.06 0.00 0.02 3779 g_st2 size: 1 MB 3780 mem. avail 199 MB 3781Memory based method: ST2 is allocated 3782 ST2 array is replicated 0.00s 3783 10 -0.3165648222 1.051D-08 1.594D-07 0.06 0.00 0.02 3784 g_st2 size: 1 MB 3785 mem. avail 199 MB 3786Memory based method: ST2 is allocated 3787 ST2 array is replicated 0.00s 3788 11 -0.3165648324 -1.018D-08 6.553D-08 0.06 0.00 0.02 3789 g_st2 size: 1 MB 3790 mem. avail 199 MB 3791Memory based method: ST2 is allocated 3792 ST2 array is replicated 0.00s 3793 12 -0.3165648318 6.213D-10 1.251D-08 0.06 0.00 0.02 3794 g_st2 size: 1 MB 3795 mem. avail 199 MB 3796Memory based method: ST2 is allocated 3797 ST2 array is replicated 0.00s 3798 13 -0.3165648324 -6.671D-10 1.658D-09 0.06 0.00 0.02 3799 *************converged************* 3800------------------------------------------------------------------------- 3801 3802 ----------- 3803 CCSD Energy 3804 ----------- 3805 Reference energy: -108.946712341408869 3806 CCSD corr. energy: -0.316564832424089 3807 Total CCSD energy: -109.263277173832961 3808 3809 3810 -------------------------------- 3811 Spin Component Scaled (SCS) CCSD 3812 -------------------------------- 3813 Same spin contribution: -0.067756722311770 3814 Same spin scaling factor: 1.130000000000000 3815 Opposite spin contribution: -0.248808110112319 3816 Opposite spin scaling fact.: 1.270000000000000 3817 SCS-CCSD correlation energy: -0.392551396054945 3818 Total SCS-CCSD energy: -109.339263737463824 3819 3820 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 3821 aoccsd 1 0.01 0.01 0.01 0.01 0.00 3822 iterdrv 1 0.03 0.03 0.03 0.03 0.00 3823 pampt 13 0.07 0.07 0.07 0.07 0.00 3824 t2pm 13 0.12 0.12 0.12 0.12 0.00 3825 sxy 13 0.03 0.02 0.02 0.03 0.00 3826 ints 3042 0.13 0.13 0.14 0.14 0.00 3827 f_write 78 0.00 0.00 0.00 0.00 0.00 3828 t2eri 507 0.10 0.09 0.09 0.10 0.00 3829 idx2 507 0.14 0.14 0.14 0.15 0.00 3830 idx34 13 0.01 0.01 0.01 0.01 0.00 3831 ht2pm 13 0.07 0.07 0.07 0.07 0.00 3832 itm 13 0.24 0.24 0.24 0.24 0.00 3833 pdiis 13 0.01 0.01 0.01 0.01 0.00 3834 r_read 468 0.00 0.00 0.00 0.00 0.00 3835 Total 0.96 0.96 0.96 0.96 0.00 3836 Reference energy -109.26327717 3837 3838 3839 Saving state for ccsd with suffix numg 3840 ./n2.movecs 3841 ./n2.t2 3842 3843 Finite difference step 1.00000D-02 3844 Use five point formula F 3845 3846 NWChem SCF Module 3847 ----------------- 3848 3849 3850 3851 ao basis = "ao basis" 3852 functions = 28 3853 atoms = 2 3854 closed shells = 7 3855 open shells = 0 3856 charge = 0.00 3857 wavefunction = RHF 3858 input vectors = ./n2.movecs 3859 output vectors = ./n2.movecs 3860 use symmetry = T 3861 symmetry adapt = T 3862 lock orbitals = T 3863 3864 3865 Summary of "ao basis" -> "ao basis" (spherical) 3866 ------------------------------------------------------------------------------ 3867 Tag Description Shells Functions and Types 3868 ---------------- ------------------------------ ------ --------------------- 3869 n cc-pvdz 6 14 3s2p1d 3870 3871 3872 Symmetry analysis of basis 3873 -------------------------- 3874 3875 ag 7 3876 au 1 3877 b1g 1 3878 b1u 7 3879 b2g 3 3880 b2u 3 3881 b3g 3 3882 b3u 3 3883 3884 3885 Forming initial guess at 8.4s 3886 3887 3888 Loading old vectors from job with title : 3889 3890 3891 3892 3893 Symmetry analysis of molecular orbitals - initial 3894 ------------------------------------------------- 3895 3896 Numbering of irreducible representations: 3897 3898 1 ag 2 au 3 b1g 4 b1u 5 b2g 3899 6 b2u 7 b3g 8 b3u 3900 3901 Orbital symmetries: 3902 3903 1 ag 2 b1u 3 ag 4 b1u 5 b3u 3904 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 3905 11 ag 12 b3u 13 b2u 14 ag 15 b2g 3906 16 b3g 17 b1u 3907 3908 3909 Starting SCF solution at 8.5s 3910 3911 3912 3913 ---------------------------------------------- 3914 Quadratically convergent ROHF 3915 3916 Convergence threshold : 1.000E-08 3917 Maximum no. of iterations : 30 3918 Final Fock-matrix accuracy: 1.000E-10 3919 ---------------------------------------------- 3920 3921 3922 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 3923 3924 3925 Integral file = ./n2.aoints.0 3926 Record size in doubles = 65536 No. of integs per rec = 43688 3927 Max. records in memory = 2 Max. records in file = 9140 3928 No. of bits per label = 8 No. of bits per value = 64 3929 3930 3931File balance: exchanges= 0 moved= 0 time= 0.0 3932 3933 3934 iter energy gnorm gmax time 3935 ----- ------------------- --------- --------- -------- 3936 1 -108.9441577910 2.38D-02 1.13D-02 7.7 3937 2 -108.9442003680 4.76D-04 2.07D-04 7.7 3938 3 -108.9442003803 1.98D-07 8.33D-08 7.7 3939 4 -108.9442003803 8.22D-10 3.80D-10 7.7 3940 movecs_lock 6 5 3941 movecs_lock 7 6 3942 movecs_lock 5 7 3943 movecs_lock 22 21 3944 movecs_lock 21 22 3945 movecs_lock 24 23 3946 movecs_lock 23 24 3947 3948 3949 Final RHF results 3950 ------------------ 3951 3952 Total SCF energy = -108.944200380306 3953 One-electron energy = -192.624568807261 3954 Two-electron energy = 60.881847357941 3955 Nuclear repulsion energy = 22.798521069014 3956 3957 Time for solution = 0.3s 3958 3959 3960 3961 Symmetry analysis of molecular orbitals - final 3962 ----------------------------------------------- 3963 3964 Numbering of irreducible representations: 3965 3966 1 ag 2 au 3 b1g 4 b1u 5 b2g 3967 6 b2u 7 b3g 8 b3u 3968 3969 Orbital symmetries: 3970 3971 1 ag 2 b1u 3 ag 4 b1u 5 b3u 3972 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 3973 11 ag 12 b3u 13 b2u 14 ag 15 b2g 3974 16 b3g 17 b1u 3975 3976 Final eigenvalues 3977 ----------------- 3978 3979 1 3980 1 -15.6989 3981 2 -15.6961 3982 3 -1.4423 3983 4 -0.7868 3984 5 -0.5919 3985 6 -0.5919 3986 7 -0.6226 3987 8 0.1551 3988 9 0.1551 3989 10 0.5802 3990 11 0.8351 3991 12 0.8829 3992 13 0.8829 3993 14 0.9879 3994 15 1.0425 3995 16 1.0425 3996 17 1.0857 3997 3998 ROHF Final Molecular Orbital Analysis 3999 ------------------------------------- 4000 4001 Vector 2 Occ=2.000000D+00 E=-1.569614D+01 Symmetry=b1u 4002 MO Center= 2.4D-23, -3.5D-23, 1.8D-17, r^2= 3.4D-01 4003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4004 ----- ------------ --------------- ----- ------------ --------------- 4005 1 0.708183 1 N s 15 -0.708183 2 N s 4006 4007 Vector 3 Occ=2.000000D+00 E=-1.442265D+00 Symmetry=ag 4008 MO Center= 7.3D-21, 1.7D-20, -2.0D-17, r^2= 4.7D-01 4009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4010 ----- ------------ --------------- ----- ------------ --------------- 4011 2 0.334708 1 N s 16 0.334708 2 N s 4012 6 0.208324 1 N pz 20 -0.208324 2 N pz 4013 3 0.204356 1 N s 17 0.204356 2 N s 4014 4015 Vector 4 Occ=2.000000D+00 E=-7.867950D-01 Symmetry=b1u 4016 MO Center= -9.6D-21, 3.4D-20, 4.1D-17, r^2= 1.3D+00 4017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4018 ----- ------------ --------------- ----- ------------ --------------- 4019 3 0.423201 1 N s 17 -0.423201 2 N s 4020 2 0.333458 1 N s 16 -0.333458 2 N s 4021 6 -0.208048 1 N pz 20 -0.208048 2 N pz 4022 4023 Vector 5 Occ=2.000000D+00 E=-5.918852D-01 Symmetry=b3u 4024 MO Center= -1.4D-18, -1.5D-30, 3.3D-17, r^2= 9.4D-01 4025 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4026 ----- ------------ --------------- ----- ------------ --------------- 4027 4 0.423514 1 N px 18 0.423514 2 N px 4028 7 0.265528 1 N px 21 0.265528 2 N px 4029 4030 Vector 6 Occ=2.000000D+00 E=-5.918852D-01 Symmetry=b2u 4031 MO Center= -5.0D-31, -3.7D-18, 1.6D-17, r^2= 9.4D-01 4032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4033 ----- ------------ --------------- ----- ------------ --------------- 4034 5 0.423514 1 N py 19 0.423514 2 N py 4035 8 0.265528 1 N py 22 0.265528 2 N py 4036 4037 Vector 7 Occ=2.000000D+00 E=-6.226110D-01 Symmetry=ag 4038 MO Center= -1.7D-20, -4.0D-20, -1.7D-16, r^2= 1.3D+00 4039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4040 ----- ------------ --------------- ----- ------------ --------------- 4041 6 0.455198 1 N pz 20 -0.455198 2 N pz 4042 3 -0.321827 1 N s 17 -0.321827 2 N s 4043 9 0.218022 1 N pz 23 -0.218022 2 N pz 4044 4045 Vector 8 Occ=0.000000D+00 E= 1.551213D-01 Symmetry=b2g 4046 MO Center= 4.1D-19, -3.3D-33, 2.0D-17, r^2= 1.4D+00 4047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4048 ----- ------------ --------------- ----- ------------ --------------- 4049 7 0.645087 1 N px 21 -0.645087 2 N px 4050 4 0.432244 1 N px 18 -0.432244 2 N px 4051 4052 Vector 9 Occ=0.000000D+00 E= 1.551213D-01 Symmetry=b3g 4053 MO Center= 8.5D-34, -1.6D-18, -3.0D-18, r^2= 1.4D+00 4054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4055 ----- ------------ --------------- ----- ------------ --------------- 4056 8 0.645087 1 N py 22 -0.645087 2 N py 4057 5 0.432244 1 N py 19 -0.432244 2 N py 4058 4059 Vector 10 Occ=0.000000D+00 E= 5.801742D-01 Symmetry=b1u 4060 MO Center= -3.1D-20, 6.9D-20, -3.8D-16, r^2= 3.1D+00 4061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4062 ----- ------------ --------------- ----- ------------ --------------- 4063 3 3.470906 1 N s 17 -3.470906 2 N s 4064 9 2.443348 1 N pz 23 2.443348 2 N pz 4065 2 0.174097 1 N s 16 -0.174097 2 N s 4066 4067 Vector 11 Occ=0.000000D+00 E= 8.350504D-01 Symmetry=ag 4068 MO Center= 2.1D-18, 4.9D-18, -3.1D-16, r^2= 2.2D+00 4069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4070 ----- ------------ --------------- ----- ------------ --------------- 4071 9 0.919648 1 N pz 23 -0.919648 2 N pz 4072 6 -0.478931 1 N pz 20 0.478931 2 N pz 4073 2 -0.285118 1 N s 16 -0.285118 2 N s 4074 4075 Vector 12 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b3u 4076 MO Center= -5.7D-21, 1.8D-31, -1.5D-17, r^2= 1.8D+00 4077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4078 ----- ------------ --------------- ----- ------------ --------------- 4079 4 0.654503 1 N px 18 0.654503 2 N px 4080 7 -0.621232 1 N px 21 -0.621232 2 N px 4081 4082 Vector 13 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b2u 4083 MO Center= -1.0D-31, 2.8D-18, -2.1D-17, r^2= 1.8D+00 4084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4085 ----- ------------ --------------- ----- ------------ --------------- 4086 5 0.654503 1 N py 19 0.654503 2 N py 4087 8 -0.621232 1 N py 22 -0.621232 2 N py 4088 4089 Vector 14 Occ=0.000000D+00 E= 9.879201D-01 Symmetry=ag 4090 MO Center= -6.5D-19, -3.8D-18, 1.8D-16, r^2= 1.8D+00 4091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4092 ----- ------------ --------------- ----- ------------ --------------- 4093 2 1.043532 1 N s 16 1.043532 2 N s 4094 3 -0.938749 1 N s 17 -0.938749 2 N s 4095 1 0.429174 1 N s 15 0.429174 2 N s 4096 6 -0.253559 1 N pz 20 0.253559 2 N pz 4097 9 0.175653 1 N pz 23 -0.175653 2 N pz 4098 4099 Vector 15 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b2g 4100 MO Center= 5.7D-21, 6.2D-35, -1.0D-16, r^2= 2.0D+00 4101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4102 ----- ------------ --------------- ----- ------------ --------------- 4103 7 1.132765 1 N px 21 -1.132765 2 N px 4104 4 -0.729485 1 N px 18 0.729485 2 N px 4105 4106 Vector 16 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b3g 4107 MO Center= -8.0D-43, -1.5D-22, 6.8D-17, r^2= 2.0D+00 4108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4109 ----- ------------ --------------- ----- ------------ --------------- 4110 8 1.132765 1 N py 22 -1.132765 2 N py 4111 5 -0.729485 1 N py 19 0.729485 2 N py 4112 4113 Vector 17 Occ=0.000000D+00 E= 1.085707D+00 Symmetry=b1u 4114 MO Center= 4.3D-18, -2.7D-17, 2.2D-15, r^2= 1.3D+00 4115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4116 ----- ------------ --------------- ----- ------------ --------------- 4117 6 0.767310 1 N pz 20 0.767310 2 N pz 4118 9 -0.483271 1 N pz 23 -0.483271 2 N pz 4119 12 -0.218792 1 N d 0 26 0.218792 2 N d 0 4120 2 -0.159580 1 N s 16 0.159580 2 N s 4121 4122 4123 center of mass 4124 -------------- 4125 x = 0.00000000 y = 0.00000000 z = 0.00000000 4126 4127 moments of inertia (a.u.) 4128 ------------------ 4129 32.342387293585 0.000000000000 0.000000000000 4130 0.000000000000 32.342387293585 0.000000000000 4131 0.000000000000 0.000000000000 0.000000000000 4132 4133 Mulliken analysis of the total density 4134 -------------------------------------- 4135 4136 Atom Charge Shell Charges 4137 ----------- ------ ------------------------------------------------------- 4138 1 N 7 7.00 2.00 0.87 0.89 2.08 1.09 0.06 4139 2 N 7 7.00 2.00 0.87 0.89 2.08 1.09 0.06 4140 4141 Multipole analysis of the density wrt the origin 4142 ------------------------------------------------ 4143 4144 L x y z total open nuclear 4145 - - - - ----- ---- ------- 4146 0 0 0 0 -0.000000 0.000000 14.000000 4147 4148 1 1 0 0 0.000000 0.000000 0.000000 4149 1 0 1 0 0.000000 0.000000 0.000000 4150 1 0 0 1 -0.000000 0.000000 0.000000 4151 4152 2 2 0 0 -7.640121 0.000000 0.000000 4153 2 1 1 0 -0.000000 0.000000 0.000000 4154 2 1 0 1 0.000000 0.000000 0.000000 4155 2 0 2 0 -7.640121 0.000000 0.000000 4156 2 0 1 1 0.000000 0.000000 0.000000 4157 2 0 0 2 -8.692935 0.000000 16.167648 4158 4159 4160 Parallel integral file used 2 records with 0 large values 4161 4162 4163 4164 Four-Index Transformation 4165 ------------------------- 4166 Number of basis functions: 28 4167 Number of shells: 12 4168 Number of occupied orbitals: 7 4169 Number of occ. correlated orbitals: 5 4170 Block length: 16 4171 Superscript MO index range: 3 - 7 4172 Subscript MO index range: 3 - 28 4173 MO coefficients read from: ./n2.movecs 4174 Number of operator matrices in core: 30 4175 Half-transformed integrals produced 4176 4177 Pass: 1 Index range: 3 - 7 Time: 0.13 4178 ------------------------------------------ 4179 MP2 Energy (coupled cluster initial guess) 4180 ------------------------------------------ 4181 Reference energy: -108.944200380306384 4182 MP2 Corr. energy: -0.318628845453725 4183 Total MP2 energy: -109.262829225760115 4184 4185 4186 **************************************************************************** 4187 the segmented parallel ccsd program: 2 nodes 4188 **************************************************************************** 4189 4190 4191 4192 4193 level of theory ccsd 4194 number of core 2 4195 number of occupied 5 4196 number of virtual 21 4197 number of deleted 0 4198 total functions 28 4199 number of shells 12 4200 basis label 566 4201 4202 4203 4204 ***** ccsd parameters ***** 4205 iprt = 0 4206 convi = 0.100E-07 4207 maxit = 20 4208 mxvec = 5 4209 memory 26211692 4210 Restarting from old vector in ./n2.t2 4211 4212 4213------------------------------------------------------------------------- 4214 iter correlation delta rms T2 Non-T2 Main 4215 energy energy error ampl ampl Block 4216 time time time 4217------------------------------------------------------------------------- 4218 g_st2 size: 1 MB 4219 mem. avail 199 MB 4220Memory based method: ST2 is allocated 4221 ST2 array is replicated 0.00s 4222 1 -0.3182878919 -3.183D-01 9.577D-03 0.20 0.00 0.16 4223 g_st2 size: 1 MB 4224 mem. avail 199 MB 4225Memory based method: ST2 is allocated 4226 ST2 array is replicated 0.00s 4227 2 -0.3181663558 1.215D-04 3.277D-04 0.06 0.00 0.02 4228 g_st2 size: 1 MB 4229 mem. avail 199 MB 4230Memory based method: ST2 is allocated 4231 ST2 array is replicated 0.00s 4232 3 -0.3182676474 -1.013D-04 3.840D-04 0.06 0.00 0.02 4233 g_st2 size: 1 MB 4234 mem. avail 199 MB 4235Memory based method: ST2 is allocated 4236 ST2 array is replicated 0.00s 4237 4 -0.3182721791 -4.532D-06 7.072D-05 0.06 0.00 0.02 4238 g_st2 size: 1 MB 4239 mem. avail 199 MB 4240Memory based method: ST2 is allocated 4241 ST2 array is replicated 0.00s 4242 5 -0.3182835499 -1.137D-05 4.156D-06 0.06 0.00 0.02 4243 g_st2 size: 1 MB 4244 mem. avail 199 MB 4245Memory based method: ST2 is allocated 4246 ST2 array is replicated 0.00s 4247 6 -0.3182848166 -1.267D-06 2.824D-06 0.06 0.00 0.02 4248 g_st2 size: 1 MB 4249 mem. avail 199 MB 4250Memory based method: ST2 is allocated 4251 ST2 array is replicated 0.00s 4252 7 -0.3182851328 -3.163D-07 6.796D-07 0.06 0.00 0.02 4253 g_st2 size: 1 MB 4254 mem. avail 199 MB 4255Memory based method: ST2 is allocated 4256 ST2 array is replicated 0.00s 4257 8 -0.3182852089 -7.604D-08 1.708D-07 0.06 0.00 0.02 4258 g_st2 size: 1 MB 4259 mem. avail 199 MB 4260Memory based method: ST2 is allocated 4261 ST2 array is replicated 0.00s 4262 9 -0.3182852320 -2.317D-08 1.116D-07 0.06 0.00 0.02 4263 g_st2 size: 1 MB 4264 mem. avail 199 MB 4265Memory based method: ST2 is allocated 4266 ST2 array is replicated 0.00s 4267 10 -0.3182852334 -1.385D-09 1.422D-08 0.06 0.00 0.02 4268 g_st2 size: 1 MB 4269 mem. avail 199 MB 4270Memory based method: ST2 is allocated 4271 ST2 array is replicated 0.00s 4272 11 -0.3182852334 1.847D-11 2.845D-09 0.06 0.00 0.02 4273 *************converged************* 4274------------------------------------------------------------------------- 4275 4276 ----------- 4277 CCSD Energy 4278 ----------- 4279 Reference energy: -108.944200380306384 4280 CCSD corr. energy: -0.318285233410392 4281 Total CCSD energy: -109.262485613716777 4282 4283 4284 -------------------------------- 4285 Spin Component Scaled (SCS) CCSD 4286 -------------------------------- 4287 Same spin contribution: -0.067997085259898 4288 Same spin scaling factor: 1.130000000000000 4289 Opposite spin contribution: -0.250288148150494 4290 Opposite spin scaling fact.: 1.270000000000000 4291 SCS-CCSD correlation energy: -0.394702654494812 4292 Total SCS-CCSD energy: -109.338903034801191 4293 4294 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 4295 aoccsd 1 0.01 0.01 0.01 0.01 0.00 4296 iterdrv 1 0.03 0.03 0.03 0.03 0.00 4297 pampt 11 0.06 0.06 0.06 0.06 0.00 4298 t2pm 11 0.10 0.10 0.10 0.10 0.00 4299 sxy 11 0.02 0.02 0.02 0.02 0.00 4300 ints 3042 0.13 0.13 0.14 0.14 0.00 4301 f_write 78 0.00 0.00 0.00 0.00 0.00 4302 t2eri 429 0.08 0.08 0.08 0.08 0.00 4303 idx2 429 0.11 0.11 0.11 0.12 0.00 4304 idx34 11 0.01 0.01 0.01 0.01 0.00 4305 ht2pm 11 0.06 0.06 0.06 0.06 0.00 4306 itm 11 0.21 0.21 0.21 0.21 0.00 4307 pdiis 11 0.01 0.01 0.01 0.01 0.00 4308 r_read 390 0.00 0.00 0.00 0.00 0.00 4309 Total 0.83 0.83 0.83 0.83 0.00 4310 step 1 energy -109.26248561 4311 NWChem SCF Module 4312 ----------------- 4313 4314 4315 4316 ao basis = "ao basis" 4317 functions = 28 4318 atoms = 2 4319 closed shells = 7 4320 open shells = 0 4321 charge = 0.00 4322 wavefunction = RHF 4323 input vectors = ./n2.movecs 4324 output vectors = ./n2.movecs 4325 use symmetry = T 4326 symmetry adapt = T 4327 lock orbitals = T 4328 4329 4330 Summary of "ao basis" -> "ao basis" (spherical) 4331 ------------------------------------------------------------------------------ 4332 Tag Description Shells Functions and Types 4333 ---------------- ------------------------------ ------ --------------------- 4334 n cc-pvdz 6 14 3s2p1d 4335 4336 4337 Symmetry analysis of basis 4338 -------------------------- 4339 4340 ag 7 4341 au 1 4342 b1g 1 4343 b1u 7 4344 b2g 3 4345 b2u 3 4346 b3g 3 4347 b3u 3 4348 4349 4350 Forming initial guess at 9.8s 4351 4352 4353 Loading old vectors from job with title : 4354 4355 4356 4357 4358 Symmetry analysis of molecular orbitals - initial 4359 ------------------------------------------------- 4360 4361 Numbering of irreducible representations: 4362 4363 1 ag 2 au 3 b1g 4 b1u 5 b2g 4364 6 b2u 7 b3g 8 b3u 4365 4366 Orbital symmetries: 4367 4368 1 ag 2 b1u 3 ag 4 b1u 5 b3u 4369 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 4370 11 ag 12 b3u 13 b2u 14 ag 15 b2g 4371 16 b3g 17 b1u 4372 4373 4374 Starting SCF solution at 9.8s 4375 4376 4377 4378 ---------------------------------------------- 4379 Quadratically convergent ROHF 4380 4381 Convergence threshold : 1.000E-08 4382 Maximum no. of iterations : 30 4383 Final Fock-matrix accuracy: 1.000E-10 4384 ---------------------------------------------- 4385 4386 4387 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 4388 4389 4390 Integral file = ./n2.aoints.0 4391 Record size in doubles = 65536 No. of integs per rec = 43688 4392 Max. records in memory = 2 Max. records in file = 9140 4393 No. of bits per label = 8 No. of bits per value = 64 4394 4395 4396File balance: exchanges= 0 moved= 0 time= 0.0 4397 4398 4399 iter energy gnorm gmax time 4400 ----- ------------------- --------- --------- -------- 4401 1 -108.9489016774 2.41D-02 1.14D-02 8.9 4402 2 -108.9489448186 4.72D-04 1.99D-04 9.0 4403 3 -108.9489448315 3.12D-08 1.74D-08 9.0 4404 4 -108.9489448315 4.37D-10 2.28D-10 9.0 4405 movecs_lock 6 5 4406 movecs_lock 7 6 4407 movecs_lock 5 7 4408 movecs_lock 22 21 4409 movecs_lock 21 22 4410 4411 4412 Final RHF results 4413 ------------------ 4414 4415 Total SCF energy = -108.948944831473 4416 One-electron energy = -193.222168352344 4417 Two-electron energy = 61.170673098601 4418 Nuclear repulsion energy = 23.102550422271 4419 4420 Time for solution = 0.3s 4421 4422 4423 4424 Symmetry analysis of molecular orbitals - final 4425 ----------------------------------------------- 4426 4427 Numbering of irreducible representations: 4428 4429 1 ag 2 au 3 b1g 4 b1u 5 b2g 4430 6 b2u 7 b3g 8 b3u 4431 4432 Orbital symmetries: 4433 4434 1 ag 2 b1u 3 ag 4 b1u 5 b3u 4435 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 4436 11 ag 12 b3u 13 b2u 14 ag 15 b2g 4437 16 b3g 17 b1u 4438 4439 Final eigenvalues 4440 ----------------- 4441 4442 1 4443 1 -15.6942 4444 2 -15.6912 4445 3 -1.4531 4446 4 -0.7820 4447 5 -0.5979 4448 6 -0.5979 4449 7 -0.6240 4450 8 0.1627 4451 9 0.1627 4452 10 0.5861 4453 11 0.8293 4454 12 0.8790 4455 13 0.8790 4456 14 0.9895 4457 15 1.0456 4458 16 1.0456 4459 17 1.1073 4460 4461 ROHF Final Molecular Orbital Analysis 4462 ------------------------------------- 4463 4464 Vector 2 Occ=2.000000D+00 E=-1.569125D+01 Symmetry=b1u 4465 MO Center= -6.7D-24, 9.9D-24, -4.2D-17, r^2= 3.3D-01 4466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4467 ----- ------------ --------------- ----- ------------ --------------- 4468 1 0.708257 1 N s 15 -0.708257 2 N s 4469 4470 Vector 3 Occ=2.000000D+00 E=-1.453101D+00 Symmetry=ag 4471 MO Center= -2.2D-21, -5.1D-21, -6.1D-18, r^2= 4.6D-01 4472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4473 ----- ------------ --------------- ----- ------------ --------------- 4474 2 0.334502 1 N s 16 0.334502 2 N s 4475 6 0.211932 1 N pz 20 -0.211932 2 N pz 4476 3 0.200431 1 N s 17 0.200431 2 N s 4477 4478 Vector 4 Occ=2.000000D+00 E=-7.820485D-01 Symmetry=b1u 4479 MO Center= 3.1D-39, -5.2D-36, 9.6D-17, r^2= 1.3D+00 4480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4481 ----- ------------ --------------- ----- ------------ --------------- 4482 3 0.422736 1 N s 17 -0.422736 2 N s 4483 2 0.331220 1 N s 16 -0.331220 2 N s 4484 6 -0.211061 1 N pz 20 -0.211061 2 N pz 4485 4486 Vector 5 Occ=2.000000D+00 E=-5.978928D-01 Symmetry=b3u 4487 MO Center= -1.4D-18, -1.4D-30, 3.4D-61, r^2= 9.3D-01 4488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4489 ----- ------------ --------------- ----- ------------ --------------- 4490 4 0.424580 1 N px 18 0.424580 2 N px 4491 7 0.262339 1 N px 21 0.262339 2 N px 4492 4493 Vector 6 Occ=2.000000D+00 E=-5.978928D-01 Symmetry=b2u 4494 MO Center= -5.2D-31, -3.8D-18, -3.5D-17, r^2= 9.3D-01 4495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4496 ----- ------------ --------------- ----- ------------ --------------- 4497 5 0.424580 1 N py 19 0.424580 2 N py 4498 8 0.262339 1 N py 22 0.262339 2 N py 4499 4500 Vector 7 Occ=2.000000D+00 E=-6.240214D-01 Symmetry=ag 4501 MO Center= 1.6D-20, 3.7D-20, 1.1D-16, r^2= 1.3D+00 4502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4503 ----- ------------ --------------- ----- ------------ --------------- 4504 6 0.454849 1 N pz 20 -0.454849 2 N pz 4505 3 -0.325251 1 N s 17 -0.325251 2 N s 4506 9 0.216221 1 N pz 23 -0.216221 2 N pz 4507 4508 Vector 8 Occ=0.000000D+00 E= 1.627468D-01 Symmetry=b2g 4509 MO Center= 3.4D-19, -3.2D-33, -7.4D-18, r^2= 1.4D+00 4510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4511 ----- ------------ --------------- ----- ------------ --------------- 4512 7 0.656828 1 N px 21 -0.656828 2 N px 4513 4 0.430638 1 N px 18 -0.430638 2 N px 4514 4515 Vector 9 Occ=0.000000D+00 E= 1.627468D-01 Symmetry=b3g 4516 MO Center= 8.8D-34, -1.5D-18, 4.8D-17, r^2= 1.4D+00 4517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4518 ----- ------------ --------------- ----- ------------ --------------- 4519 8 0.656828 1 N py 22 -0.656828 2 N py 4520 5 0.430638 1 N py 19 -0.430638 2 N py 4521 4522 Vector 10 Occ=0.000000D+00 E= 5.860907D-01 Symmetry=b1u 4523 MO Center= 9.3D-21, -2.1D-20, -6.0D-16, r^2= 3.2D+00 4524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4525 ----- ------------ --------------- ----- ------------ --------------- 4526 3 3.645072 1 N s 17 -3.645072 2 N s 4527 9 2.515966 1 N pz 23 2.515966 2 N pz 4528 2 0.171918 1 N s 16 -0.171918 2 N s 4529 4530 Vector 11 Occ=0.000000D+00 E= 8.293494D-01 Symmetry=ag 4531 MO Center= 2.1D-18, 4.9D-18, 1.4D-16, r^2= 2.2D+00 4532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4533 ----- ------------ --------------- ----- ------------ --------------- 4534 9 0.929155 1 N pz 23 -0.929155 2 N pz 4535 6 -0.471666 1 N pz 20 0.471666 2 N pz 4536 2 -0.292268 1 N s 16 -0.292268 2 N s 4537 1 -0.153254 1 N s 15 -0.153254 2 N s 4538 4539 Vector 12 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b3u 4540 MO Center= -6.2D-21, 3.0D-32, 8.7D-18, r^2= 1.8D+00 4541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4542 ----- ------------ --------------- ----- ------------ --------------- 4543 4 0.649979 1 N px 18 0.649979 2 N px 4544 7 -0.620728 1 N px 21 -0.620728 2 N px 4545 4546 Vector 13 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b2u 4547 MO Center= -8.1D-32, 2.7D-18, -3.2D-17, r^2= 1.8D+00 4548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4549 ----- ------------ --------------- ----- ------------ --------------- 4550 5 0.649979 1 N py 19 0.649979 2 N py 4551 8 -0.620728 1 N py 22 -0.620728 2 N py 4552 4553 Vector 14 Occ=0.000000D+00 E= 9.894563D-01 Symmetry=ag 4554 MO Center= -6.6D-19, -3.8D-18, 2.0D-16, r^2= 1.8D+00 4555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4556 ----- ------------ --------------- ----- ------------ --------------- 4557 2 1.041412 1 N s 16 1.041412 2 N s 4558 3 -0.936803 1 N s 17 -0.936803 2 N s 4559 1 0.428282 1 N s 15 0.428282 2 N s 4560 6 -0.259854 1 N pz 20 0.259854 2 N pz 4561 9 0.178633 1 N pz 23 -0.178633 2 N pz 4562 4563 Vector 15 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b2g 4564 MO Center= 7.8D-26, 1.7D-43, -5.1D-17, r^2= 2.0D+00 4565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4566 ----- ------------ --------------- ----- ------------ --------------- 4567 7 1.141857 1 N px 21 -1.141857 2 N px 4568 4 -0.730710 1 N px 18 0.730710 2 N px 4569 4570 Vector 16 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b3g 4571 MO Center= -1.6D-35, 5.7D-20, 8.6D-17, r^2= 2.0D+00 4572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4573 ----- ------------ --------------- ----- ------------ --------------- 4574 8 1.141857 1 N py 22 -1.141857 2 N py 4575 5 -0.730710 1 N py 19 0.730710 2 N py 4576 4577 Vector 17 Occ=0.000000D+00 E= 1.107259D+00 Symmetry=b1u 4578 MO Center= 4.4D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 4579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4580 ----- ------------ --------------- ----- ------------ --------------- 4581 6 0.763830 1 N pz 20 0.763830 2 N pz 4582 9 -0.376802 1 N pz 23 -0.376802 2 N pz 4583 3 0.295880 1 N s 17 -0.295880 2 N s 4584 12 -0.223493 1 N d 0 26 0.223493 2 N d 0 4585 2 -0.181958 1 N s 16 0.181958 2 N s 4586 4587 4588 center of mass 4589 -------------- 4590 x = 0.00000000 y = 0.00000000 z = 0.00000000 4591 4592 moments of inertia (a.u.) 4593 ------------------ 4594 31.496737476838 0.000000000000 0.000000000000 4595 0.000000000000 31.496737476838 0.000000000000 4596 0.000000000000 0.000000000000 0.000000000000 4597 4598 Mulliken analysis of the total density 4599 -------------------------------------- 4600 4601 Atom Charge Shell Charges 4602 ----------- ------ ------------------------------------------------------- 4603 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 4604 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 4605 4606 Multipole analysis of the density wrt the origin 4607 ------------------------------------------------ 4608 4609 L x y z total open nuclear 4610 - - - - ----- ---- ------- 4611 0 0 0 0 -0.000000 0.000000 14.000000 4612 4613 1 1 0 0 0.000000 0.000000 0.000000 4614 1 0 1 0 0.000000 0.000000 0.000000 4615 1 0 0 1 0.000000 0.000000 0.000000 4616 4617 2 2 0 0 -7.602736 0.000000 0.000000 4618 2 1 1 0 0.000000 0.000000 0.000000 4619 2 1 0 1 0.000000 0.000000 0.000000 4620 2 0 2 0 -7.602736 0.000000 0.000000 4621 2 0 1 1 0.000000 0.000000 0.000000 4622 2 0 0 2 -8.684027 0.000000 15.744916 4623 4624 4625 Parallel integral file used 2 records with 0 large values 4626 4627 4628 4629 Four-Index Transformation 4630 ------------------------- 4631 Number of basis functions: 28 4632 Number of shells: 12 4633 Number of occupied orbitals: 7 4634 Number of occ. correlated orbitals: 5 4635 Block length: 16 4636 Superscript MO index range: 3 - 7 4637 Subscript MO index range: 3 - 28 4638 MO coefficients read from: ./n2.movecs 4639 Number of operator matrices in core: 30 4640 Half-transformed integrals produced 4641 4642 Pass: 1 Index range: 3 - 7 Time: 0.13 4643 ------------------------------------------ 4644 MP2 Energy (coupled cluster initial guess) 4645 ------------------------------------------ 4646 Reference energy: -108.948944831472602 4647 MP2 Corr. energy: -0.313878449240383 4648 Total MP2 energy: -109.262823280712979 4649 4650 4651 **************************************************************************** 4652 the segmented parallel ccsd program: 2 nodes 4653 **************************************************************************** 4654 4655 4656 4657 4658 level of theory ccsd 4659 number of core 2 4660 number of occupied 5 4661 number of virtual 21 4662 number of deleted 0 4663 total functions 28 4664 number of shells 12 4665 basis label 566 4666 4667 4668 4669 ***** ccsd parameters ***** 4670 iprt = 0 4671 convi = 0.100E-07 4672 maxit = 20 4673 mxvec = 5 4674 memory 26211692 4675 Restarting from old vector in ./n2.t2 4676 4677 4678------------------------------------------------------------------------- 4679 iter correlation delta rms T2 Non-T2 Main 4680 energy energy error ampl ampl Block 4681 time time time 4682------------------------------------------------------------------------- 4683 g_st2 size: 1 MB 4684 mem. avail 199 MB 4685Memory based method: ST2 is allocated 4686 ST2 array is replicated 0.00s 4687 1 -0.3148576464 -3.149D-01 9.538D-03 0.20 0.00 0.16 4688 g_st2 size: 1 MB 4689 mem. avail 199 MB 4690Memory based method: ST2 is allocated 4691 ST2 array is replicated 0.00s 4692 2 -0.3149631720 -1.055D-04 3.675D-04 0.06 0.00 0.02 4693 g_st2 size: 1 MB 4694 mem. avail 199 MB 4695Memory based method: ST2 is allocated 4696 ST2 array is replicated 0.00s 4697 3 -0.3148700109 9.316D-05 3.498D-04 0.06 0.00 0.02 4698 g_st2 size: 1 MB 4699 mem. avail 199 MB 4700Memory based method: ST2 is allocated 4701 ST2 array is replicated 0.00s 4702 4 -0.3148644407 5.570D-06 6.646D-05 0.06 0.00 0.02 4703 g_st2 size: 1 MB 4704 mem. avail 199 MB 4705Memory based method: ST2 is allocated 4706 ST2 array is replicated 0.00s 4707 5 -0.3148540078 1.043D-05 6.423D-06 0.06 0.00 0.02 4708 g_st2 size: 1 MB 4709 mem. avail 199 MB 4710Memory based method: ST2 is allocated 4711 ST2 array is replicated 0.00s 4712 6 -0.3148528744 1.133D-06 2.362D-06 0.06 0.00 0.02 4713 g_st2 size: 1 MB 4714 mem. avail 199 MB 4715Memory based method: ST2 is allocated 4716 ST2 array is replicated 0.00s 4717 7 -0.3148525787 2.957D-07 6.163D-07 0.06 0.00 0.02 4718 g_st2 size: 1 MB 4719 mem. avail 199 MB 4720Memory based method: ST2 is allocated 4721 ST2 array is replicated 0.00s 4722 8 -0.3148525115 6.718D-08 1.177D-07 0.06 0.00 0.02 4723 g_st2 size: 1 MB 4724 mem. avail 199 MB 4725Memory based method: ST2 is allocated 4726 ST2 array is replicated 0.00s 4727 9 -0.3148524904 2.109D-08 9.739D-08 0.06 0.00 0.02 4728 g_st2 size: 1 MB 4729 mem. avail 199 MB 4730Memory based method: ST2 is allocated 4731 ST2 array is replicated 0.00s 4732 10 -0.3148524893 1.132D-09 1.254D-08 0.06 0.00 0.02 4733 g_st2 size: 1 MB 4734 mem. avail 199 MB 4735Memory based method: ST2 is allocated 4736 ST2 array is replicated 0.00s 4737 11 -0.3148524893 2.860D-11 2.815D-09 0.06 0.00 0.02 4738 *************converged************* 4739------------------------------------------------------------------------- 4740 4741 ----------- 4742 CCSD Energy 4743 ----------- 4744 Reference energy: -108.948944831472602 4745 CCSD corr. energy: -0.314852489259584 4746 Total CCSD energy: -109.263797320732181 4747 4748 4749 -------------------------------- 4750 Spin Component Scaled (SCS) CCSD 4751 -------------------------------- 4752 Same spin contribution: -0.067513882692458 4753 Same spin scaling factor: 1.130000000000000 4754 Opposite spin contribution: -0.247338606567126 4755 Opposite spin scaling fact.: 1.270000000000000 4756 SCS-CCSD correlation energy: -0.390410717782727 4757 Total SCS-CCSD energy: -109.339355549255330 4758 4759 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 4760 aoccsd 1 0.01 0.01 0.01 0.01 0.00 4761 iterdrv 1 0.02 0.02 0.03 0.03 0.00 4762 pampt 11 0.06 0.06 0.06 0.06 0.00 4763 t2pm 11 0.10 0.10 0.10 0.10 0.00 4764 sxy 11 0.02 0.02 0.02 0.02 0.00 4765 ints 3042 0.13 0.13 0.14 0.14 0.00 4766 f_write 78 0.00 0.00 0.00 0.00 0.00 4767 t2eri 429 0.08 0.08 0.08 0.08 0.00 4768 idx2 429 0.11 0.11 0.12 0.12 0.00 4769 idx34 11 0.01 0.01 0.01 0.01 0.00 4770 ht2pm 11 0.06 0.06 0.06 0.06 0.00 4771 itm 11 0.20 0.20 0.20 0.20 0.00 4772 pdiis 11 0.01 0.01 0.01 0.01 0.00 4773 r_read 390 0.00 0.00 0.00 0.00 0.00 4774 Total 0.83 0.83 0.83 0.83 0.00 4775 step -1 energy -109.26379732 4776 gradient 0.065585 4777 4778 4779 CCSD ENERGY GRADIENTS 4780 4781 atom coordinates gradient 4782 x y z x y z 4783 1 n 0.000000 0.000000 -1.067560 0.000000 0.000000 -0.046376 4784 2 n 0.000000 0.000000 1.067560 0.000000 0.000000 0.046376 4785 4786 4787 4788 Deleting state for ccsd with suffix numg 4789 ./n2.movecs 4790 4791 4792@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4793@ ---- ---------------- -------- -------- -------- -------- -------- -------- 4794@ 0 -109.26327717 0.0D+00 0.04638 0.04638 0.00000 0.00000 11.2 4795 4796 4797 4798 4799 Z-matrix (autoz) 4800 -------- 4801 4802 Units are Angstrom for bonds and degrees for angles 4803 4804 Type Name I J K L M Value Gradient 4805 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 4806 1 Stretch 1 2 1.12986 0.04638 4807 4808 NWChem SCF Module 4809 ----------------- 4810 4811 4812 4813 ao basis = "ao basis" 4814 functions = 28 4815 atoms = 2 4816 closed shells = 7 4817 open shells = 0 4818 charge = 0.00 4819 wavefunction = RHF 4820 input vectors = ./n2.movecs 4821 output vectors = ./n2.movecs 4822 use symmetry = T 4823 symmetry adapt = T 4824 lock orbitals = T 4825 4826 4827 Summary of "ao basis" -> "ao basis" (spherical) 4828 ------------------------------------------------------------------------------ 4829 Tag Description Shells Functions and Types 4830 ---------------- ------------------------------ ------ --------------------- 4831 n cc-pvdz 6 14 3s2p1d 4832 4833 4834 Symmetry analysis of basis 4835 -------------------------- 4836 4837 ag 7 4838 au 1 4839 b1g 1 4840 b1u 7 4841 b2g 3 4842 b2u 3 4843 b3g 3 4844 b3u 3 4845 4846 4847 Forming initial guess at 11.2s 4848 4849 4850 Loading old vectors from job with title : 4851 4852 4853 4854 4855 Symmetry analysis of molecular orbitals - initial 4856 ------------------------------------------------- 4857 4858 Numbering of irreducible representations: 4859 4860 1 ag 2 au 3 b1g 4 b1u 5 b2g 4861 6 b2u 7 b3g 8 b3u 4862 4863 Orbital symmetries: 4864 4865 1 ag 2 b1u 3 ag 4 b1u 5 b3u 4866 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 4867 11 ag 12 b3u 13 b2u 14 ag 15 b2g 4868 16 b3g 17 b1u 4869 4870 4871 Starting SCF solution at 11.2s 4872 4873 4874 4875 ---------------------------------------------- 4876 Quadratically convergent ROHF 4877 4878 Convergence threshold : 1.000E-08 4879 Maximum no. of iterations : 30 4880 Final Fock-matrix accuracy: 1.000E-10 4881 ---------------------------------------------- 4882 4883 4884 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 4885 4886 4887 Integral file = ./n2.aoints.0 4888 Record size in doubles = 65536 No. of integs per rec = 43688 4889 Max. records in memory = 2 Max. records in file = 9140 4890 No. of bits per label = 8 No. of bits per value = 64 4891 4892 4893File balance: exchanges= 0 moved= 0 time= 0.0 4894 4895 4896 iter energy gnorm gmax time 4897 ----- ------------------- --------- --------- -------- 4898 1 -108.9516276296 6.36D-02 3.04D-02 10.2 4899 2 -108.9519267137 1.27D-03 5.07D-04 10.2 4900 3 -108.9519268122 6.49D-07 3.16D-07 10.3 4901 4 -108.9519268122 2.48D-10 1.27D-10 10.3 4902 movecs_lock 6 5 4903 movecs_lock 7 6 4904 movecs_lock 5 7 4905 movecs_lock 22 21 4906 movecs_lock 21 22 4907 4908 4909 Final RHF results 4910 ------------------ 4911 4912 Total SCF energy = -108.951926812228 4913 One-electron energy = -193.715871555098 4914 Two-electron energy = 61.409305045270 4915 Nuclear repulsion energy = 23.354639697601 4916 4917 Time for solution = 0.3s 4918 4919 4920 4921 Symmetry analysis of molecular orbitals - final 4922 ----------------------------------------------- 4923 4924 Numbering of irreducible representations: 4925 4926 1 ag 2 au 3 b1g 4 b1u 5 b2g 4927 6 b2u 7 b3g 8 b3u 4928 4929 Orbital symmetries: 4930 4931 1 ag 2 b1u 3 ag 4 b1u 5 b3u 4932 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 4933 11 ag 12 b3u 13 b2u 14 ag 15 b2g 4934 16 b3g 17 b1u 4935 4936 Final eigenvalues 4937 ----------------- 4938 4939 1 4940 1 -15.6904 4941 2 -15.6872 4942 3 -1.4620 4943 4 -0.7782 4944 5 -0.6029 4945 6 -0.6029 4946 7 -0.6251 4947 8 0.1690 4948 9 0.1690 4949 10 0.5905 4950 11 0.8248 4951 12 0.8757 4952 13 0.8757 4953 14 0.9908 4954 15 1.0482 4955 16 1.0482 4956 17 1.1253 4957 4958 ROHF Final Molecular Orbital Analysis 4959 ------------------------------------- 4960 4961 Vector 2 Occ=2.000000D+00 E=-1.568724D+01 Symmetry=b1u 4962 MO Center= -3.0D-38, 3.3D-37, -1.5D-16, r^2= 3.3D-01 4963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4964 ----- ------------ --------------- ----- ------------ --------------- 4965 1 0.708321 1 N s 15 -0.708321 2 N s 4966 4967 Vector 3 Occ=2.000000D+00 E=-1.461952D+00 Symmetry=ag 4968 MO Center= -1.0D-20, -2.4D-20, -1.3D-18, r^2= 4.5D-01 4969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4970 ----- ------------ --------------- ----- ------------ --------------- 4971 2 0.334309 1 N s 16 0.334309 2 N s 4972 6 0.214832 1 N pz 20 -0.214832 2 N pz 4973 3 0.197287 1 N s 17 0.197287 2 N s 4974 4975 Vector 4 Occ=2.000000D+00 E=-7.781664D-01 Symmetry=b1u 4976 MO Center= 4.4D-21, -1.5D-20, 4.4D-17, r^2= 1.3D+00 4977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4978 ----- ------------ --------------- ----- ------------ --------------- 4979 3 0.422338 1 N s 17 -0.422338 2 N s 4980 2 0.329377 1 N s 16 -0.329377 2 N s 4981 6 -0.213471 1 N pz 20 -0.213471 2 N pz 4982 4983 Vector 5 Occ=2.000000D+00 E=-6.028731D-01 Symmetry=b3u 4984 MO Center= -1.4D-18, -1.3D-30, 1.7D-17, r^2= 9.1D-01 4985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4986 ----- ------------ --------------- ----- ------------ --------------- 4987 4 0.425475 1 N px 18 0.425475 2 N px 4988 7 0.259705 1 N px 21 0.259705 2 N px 4989 4990 Vector 6 Occ=2.000000D+00 E=-6.028731D-01 Symmetry=b2u 4991 MO Center= -5.2D-31, -3.8D-18, 3.5D-18, r^2= 9.1D-01 4992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4993 ----- ------------ --------------- ----- ------------ --------------- 4994 5 0.425475 1 N py 19 0.425475 2 N py 4995 8 0.259705 1 N py 22 0.259705 2 N py 4996 4997 Vector 7 Occ=2.000000D+00 E=-6.251223D-01 Symmetry=ag 4998 MO Center= 4.4D-20, 9.9D-20, 8.8D-17, r^2= 1.3D+00 4999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5000 ----- ------------ --------------- ----- ------------ --------------- 5001 6 0.454560 1 N pz 20 -0.454560 2 N pz 5002 3 -0.327937 1 N s 17 -0.327937 2 N s 5003 9 0.214772 1 N pz 23 -0.214772 2 N pz 5004 5005 Vector 8 Occ=0.000000D+00 E= 1.690299D-01 Symmetry=b2g 5006 MO Center= 2.8D-19, -3.1D-33, -6.5D-17, r^2= 1.4D+00 5007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5008 ----- ------------ --------------- ----- ------------ --------------- 5009 7 0.666741 1 N px 21 -0.666741 2 N px 5010 4 0.429259 1 N px 18 -0.429259 2 N px 5011 5012 Vector 9 Occ=0.000000D+00 E= 1.690299D-01 Symmetry=b3g 5013 MO Center= 9.0D-34, -1.4D-18, 1.0D-16, r^2= 1.4D+00 5014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5015 ----- ------------ --------------- ----- ------------ --------------- 5016 8 0.666741 1 N py 22 -0.666741 2 N py 5017 5 0.429259 1 N py 19 -0.429259 2 N py 5018 5019 Vector 10 Occ=0.000000D+00 E= 5.904644D-01 Symmetry=b1u 5020 MO Center= 2.4D-20, -4.5D-20, -8.1D-16, r^2= 3.2D+00 5021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5022 ----- ------------ --------------- ----- ------------ --------------- 5023 3 3.789556 1 N s 17 -3.789556 2 N s 5024 9 2.574007 1 N pz 23 2.574007 2 N pz 5025 2 0.170273 1 N s 16 -0.170273 2 N s 5026 5027 Vector 11 Occ=0.000000D+00 E= 8.247803D-01 Symmetry=ag 5028 MO Center= 2.1D-18, 4.9D-18, 6.9D-17, r^2= 2.2D+00 5029 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5030 ----- ------------ --------------- ----- ------------ --------------- 5031 9 0.937255 1 N pz 23 -0.937255 2 N pz 5032 6 -0.465940 1 N pz 20 0.465940 2 N pz 5033 2 -0.297252 1 N s 16 -0.297252 2 N s 5034 1 -0.155615 1 N s 15 -0.155615 2 N s 5035 5036 Vector 12 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b3u 5037 MO Center= -6.3D-21, -8.3D-32, 1.4D-17, r^2= 1.7D+00 5038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5039 ----- ------------ --------------- ----- ------------ --------------- 5040 4 0.646237 1 N px 18 0.646237 2 N px 5041 7 -0.620322 1 N px 21 -0.620322 2 N px 5042 5043 Vector 13 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b2u 5044 MO Center= -6.3D-32, 2.7D-18, 1.7D-18, r^2= 1.7D+00 5045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5046 ----- ------------ --------------- ----- ------------ --------------- 5047 5 0.646237 1 N py 19 0.646237 2 N py 5048 8 -0.620322 1 N py 22 -0.620322 2 N py 5049 5050 Vector 14 Occ=0.000000D+00 E= 9.907850D-01 Symmetry=ag 5051 MO Center= -6.7D-19, -3.8D-18, 9.8D-16, r^2= 1.8D+00 5052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5053 ----- ------------ --------------- ----- ------------ --------------- 5054 2 1.039894 1 N s 16 1.039894 2 N s 5055 3 -0.935204 1 N s 17 -0.935204 2 N s 5056 1 0.427656 1 N s 15 0.427656 2 N s 5057 6 -0.264559 1 N pz 20 0.264559 2 N pz 5058 9 0.180326 1 N pz 23 -0.180326 2 N pz 5059 5060 Vector 15 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b2g 5061 MO Center= 1.4D-20, 9.3D-42, 6.9D-18, r^2= 2.0D+00 5062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5063 ----- ------------ --------------- ----- ------------ --------------- 5064 7 1.149374 1 N px 21 -1.149374 2 N px 5065 4 -0.731684 1 N px 18 0.731684 2 N px 5066 5067 Vector 16 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b3g 5068 MO Center= -2.1D-41, -3.0D-20, -1.0D-16, r^2= 2.0D+00 5069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5070 ----- ------------ --------------- ----- ------------ --------------- 5071 8 1.149374 1 N py 22 -1.149374 2 N py 5072 5 -0.731684 1 N py 19 0.731684 2 N py 5073 5074 Vector 17 Occ=0.000000D+00 E= 1.125266D+00 Symmetry=b1u 5075 MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 5076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5077 ----- ------------ --------------- ----- ------------ --------------- 5078 6 0.760192 1 N pz 20 0.760192 2 N pz 5079 3 0.461667 1 N s 17 -0.461667 2 N s 5080 9 -0.285876 1 N pz 23 -0.285876 2 N pz 5081 12 -0.227063 1 N d 0 26 0.227063 2 N d 0 5082 2 -0.202592 1 N s 16 0.202592 2 N s 5083 5084 5085 center of mass 5086 -------------- 5087 x = 0.00000000 y = 0.00000000 z = 0.00000000 5088 5089 moments of inertia (a.u.) 5090 ------------------ 5091 30.820457489355 0.000000000000 0.000000000000 5092 0.000000000000 30.820457489355 0.000000000000 5093 0.000000000000 0.000000000000 0.000000000000 5094 5095 Mulliken analysis of the total density 5096 -------------------------------------- 5097 5098 Atom Charge Shell Charges 5099 ----------- ------ ------------------------------------------------------- 5100 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 5101 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 5102 5103 Multipole analysis of the density wrt the origin 5104 ------------------------------------------------ 5105 5106 L x y z total open nuclear 5107 - - - - ----- ---- ------- 5108 0 0 0 0 -0.000000 0.000000 14.000000 5109 5110 1 1 0 0 0.000000 0.000000 0.000000 5111 1 0 1 0 0.000000 0.000000 0.000000 5112 1 0 0 1 0.000000 0.000000 0.000000 5113 5114 2 2 0 0 -7.571931 0.000000 0.000000 5115 2 1 1 0 0.000000 0.000000 0.000000 5116 2 1 0 1 0.000000 0.000000 0.000000 5117 2 0 2 0 -7.571931 0.000000 0.000000 5118 2 0 1 1 0.000000 0.000000 0.000000 5119 2 0 0 2 -8.675959 0.000000 15.406850 5120 5121 5122 Parallel integral file used 2 records with 0 large values 5123 5124 5125 5126 Four-Index Transformation 5127 ------------------------- 5128 Number of basis functions: 28 5129 Number of shells: 12 5130 Number of occupied orbitals: 7 5131 Number of occ. correlated orbitals: 5 5132 Block length: 16 5133 Superscript MO index range: 3 - 7 5134 Subscript MO index range: 3 - 28 5135 MO coefficients read from: ./n2.movecs 5136 Number of operator matrices in core: 30 5137 Half-transformed integrals produced 5138 5139 Pass: 1 Index range: 3 - 7 Time: 0.13 5140 ------------------------------------------ 5141 MP2 Energy (coupled cluster initial guess) 5142 ------------------------------------------ 5143 Reference energy: -108.951926812227768 5144 MP2 Corr. energy: -0.310117861463334 5145 Total MP2 energy: -109.262044673691108 5146 5147 5148 **************************************************************************** 5149 the segmented parallel ccsd program: 2 nodes 5150 **************************************************************************** 5151 5152 5153 5154 5155 level of theory ccsd 5156 number of core 2 5157 number of occupied 5 5158 number of virtual 21 5159 number of deleted 0 5160 total functions 28 5161 number of shells 12 5162 basis label 566 5163 5164 5165 5166 ***** ccsd parameters ***** 5167 iprt = 0 5168 convi = 0.100E-07 5169 maxit = 20 5170 mxvec = 5 5171 memory 26211876 5172 Restarting from old vector in ./n2.t2 5173 5174 5175------------------------------------------------------------------------- 5176 iter correlation delta rms T2 Non-T2 Main 5177 energy energy error ampl ampl Block 5178 time time time 5179------------------------------------------------------------------------- 5180 g_st2 size: 1 MB 5181 mem. avail 199 MB 5182Memory based method: ST2 is allocated 5183 ST2 array is replicated 0.00s 5184 1 -0.3121260766 -3.121D-01 2.488D-02 0.20 0.00 0.16 5185 g_st2 size: 1 MB 5186 mem. avail 199 MB 5187Memory based method: ST2 is allocated 5188 ST2 array is replicated 0.00s 5189 2 -0.3123711499 -2.451D-04 1.025D-03 0.06 0.00 0.02 5190 g_st2 size: 1 MB 5191 mem. avail 199 MB 5192Memory based method: ST2 is allocated 5193 ST2 array is replicated 0.00s 5194 3 -0.3121430931 2.281D-04 8.470D-04 0.06 0.00 0.02 5195 g_st2 size: 1 MB 5196 mem. avail 199 MB 5197Memory based method: ST2 is allocated 5198 ST2 array is replicated 0.00s 5199 4 -0.3121265871 1.651D-05 1.641D-04 0.06 0.00 0.02 5200 g_st2 size: 1 MB 5201 mem. avail 199 MB 5202Memory based method: ST2 is allocated 5203 ST2 array is replicated 0.00s 5204 5 -0.3121011656 2.542D-05 1.828D-05 0.06 0.00 0.02 5205 g_st2 size: 1 MB 5206 mem. avail 199 MB 5207Memory based method: ST2 is allocated 5208 ST2 array is replicated 0.00s 5209 6 -0.3120984627 2.703D-06 5.205D-06 0.06 0.00 0.02 5210 g_st2 size: 1 MB 5211 mem. avail 199 MB 5212Memory based method: ST2 is allocated 5213 ST2 array is replicated 0.00s 5214 7 -0.3120977300 7.327D-07 1.491D-06 0.06 0.00 0.02 5215 g_st2 size: 1 MB 5216 mem. avail 199 MB 5217Memory based method: ST2 is allocated 5218 ST2 array is replicated 0.00s 5219 8 -0.3120975711 1.589D-07 1.865D-07 0.06 0.00 0.02 5220 g_st2 size: 1 MB 5221 mem. avail 199 MB 5222Memory based method: ST2 is allocated 5223 ST2 array is replicated 0.00s 5224 9 -0.3120975200 5.108D-08 2.273D-07 0.06 0.00 0.02 5225 g_st2 size: 1 MB 5226 mem. avail 199 MB 5227Memory based method: ST2 is allocated 5228 ST2 array is replicated 0.00s 5229 10 -0.3120975175 2.521D-09 2.984D-08 0.06 0.00 0.02 5230 g_st2 size: 1 MB 5231 mem. avail 199 MB 5232Memory based method: ST2 is allocated 5233 ST2 array is replicated 0.00s 5234 11 -0.3120975174 1.429D-10 6.974D-09 0.06 0.00 0.02 5235 *************converged************* 5236------------------------------------------------------------------------- 5237 5238 ----------- 5239 CCSD Energy 5240 ----------- 5241 Reference energy: -108.951926812227768 5242 CCSD corr. energy: -0.312097517380686 5243 Total CCSD energy: -109.264024329608461 5244 5245 5246 -------------------------------- 5247 Spin Component Scaled (SCS) CCSD 5248 -------------------------------- 5249 Same spin contribution: -0.067115842549212 5250 Same spin scaling factor: 1.130000000000000 5251 Opposite spin contribution: -0.244981674831474 5252 Opposite spin scaling fact.: 1.270000000000000 5253 SCS-CCSD correlation energy: -0.386967629116582 5254 Total SCS-CCSD energy: -109.338894441344351 5255 5256 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 5257 aoccsd 1 0.01 0.01 0.01 0.01 0.00 5258 iterdrv 1 0.03 0.03 0.03 0.03 0.00 5259 pampt 11 0.06 0.06 0.06 0.06 0.00 5260 t2pm 11 0.10 0.10 0.10 0.10 0.00 5261 sxy 11 0.02 0.02 0.02 0.02 0.00 5262 ints 3042 0.13 0.13 0.14 0.14 0.00 5263 f_write 78 0.00 0.00 0.00 0.00 0.00 5264 t2eri 429 0.08 0.08 0.08 0.08 0.00 5265 idx2 429 0.11 0.11 0.12 0.12 0.00 5266 idx34 11 0.01 0.01 0.01 0.01 0.00 5267 ht2pm 11 0.06 0.06 0.06 0.06 0.00 5268 itm 11 0.20 0.20 0.20 0.20 0.00 5269 pdiis 11 0.01 0.01 0.01 0.01 0.00 5270 r_read 390 0.00 0.00 0.00 0.00 0.00 5271 Total 0.83 0.83 0.83 0.83 0.00 5272 Line search: 5273 step= 1.00 grad=-1.7D-03 hess= 9.7D-04 energy= -109.264024 mode=downhill 5274 new step= 0.88 predicted energy= -109.264037 5275 5276 -------- 5277 Step 1 5278 -------- 5279 5280 5281 Geometry "geometry" -> "geometry" 5282 --------------------------------- 5283 5284 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5285 5286 No. Tag Charge X Y Z 5287 ---- ---------------- ---------- -------------- -------------- -------------- 5288 1 n 7.0000 0.00000000 0.00000000 -0.55625645 5289 2 n 7.0000 0.00000000 0.00000000 0.55625645 5290 5291 Atomic Mass 5292 ----------- 5293 5294 n 14.003070 5295 5296 5297 Effective nuclear repulsion energy (a.u.) 23.3073120026 5298 5299 Nuclear Dipole moment (a.u.) 5300 ---------------------------- 5301 X Y Z 5302 ---------------- ---------------- ---------------- 5303 0.0000000000 0.0000000000 0.0000000000 5304 5305 Symmetry information 5306 -------------------- 5307 5308 Group name D2h 5309 Group number 26 5310 Group order 8 5311 No. of unique centers 1 5312 5313 Symmetry unique atoms 5314 5315 1 5316 5317 NWChem Numerical Gradients Module 5318 --------------------------------- 5319 5320 5321 No. of totally-symmetric internal modes = 1 5322 5323 NWChem SCF Module 5324 ----------------- 5325 5326 5327 5328 ao basis = "ao basis" 5329 functions = 28 5330 atoms = 2 5331 closed shells = 7 5332 open shells = 0 5333 charge = 0.00 5334 wavefunction = RHF 5335 input vectors = ./n2.movecs 5336 output vectors = ./n2.movecs 5337 use symmetry = T 5338 symmetry adapt = T 5339 lock orbitals = T 5340 5341 5342 Summary of "ao basis" -> "ao basis" (spherical) 5343 ------------------------------------------------------------------------------ 5344 Tag Description Shells Functions and Types 5345 ---------------- ------------------------------ ------ --------------------- 5346 n cc-pvdz 6 14 3s2p1d 5347 5348 5349 Symmetry analysis of basis 5350 -------------------------- 5351 5352 ag 7 5353 au 1 5354 b1g 1 5355 b1u 7 5356 b2g 3 5357 b2u 3 5358 b3g 3 5359 b3u 3 5360 5361 5362 Forming initial guess at 12.6s 5363 5364 5365 Loading old vectors from job with title : 5366 5367 5368 5369 5370 Symmetry analysis of molecular orbitals - initial 5371 ------------------------------------------------- 5372 5373 Numbering of irreducible representations: 5374 5375 1 ag 2 au 3 b1g 4 b1u 5 b2g 5376 6 b2u 7 b3g 8 b3u 5377 5378 Orbital symmetries: 5379 5380 1 ag 2 b1u 3 ag 4 b1u 5 b3u 5381 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 5382 11 ag 12 b3u 13 b2u 14 ag 15 b2g 5383 16 b3g 17 b1u 5384 5385 5386 Starting SCF solution at 12.6s 5387 5388 5389 5390 ---------------------------------------------- 5391 Quadratically convergent ROHF 5392 5393 Convergence threshold : 1.000E-08 5394 Maximum no. of iterations : 30 5395 Final Fock-matrix accuracy: 1.000E-10 5396 ---------------------------------------------- 5397 5398 5399 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 5400 5401 5402 Integral file = ./n2.aoints.0 5403 Record size in doubles = 65536 No. of integs per rec = 43688 5404 Max. records in memory = 2 Max. records in file = 9140 5405 No. of bits per label = 8 No. of bits per value = 64 5406 5407 5408File balance: exchanges= 0 moved= 0 time= 0.0 5409 5410 5411 iter energy gnorm gmax time 5412 ----- ------------------- --------- --------- -------- 5413 1 -108.9514295023 7.37D-03 3.55D-03 11.5 5414 2 -108.9514335294 1.34D-05 5.79D-06 11.5 5415 3 -108.9514335294 6.81D-10 3.59D-10 11.6 5416 movecs_lock 6 5 5417 movecs_lock 7 6 5418 movecs_lock 5 7 5419 movecs_lock 16 15 5420 movecs_lock 15 16 5421 movecs_lock 22 21 5422 movecs_lock 21 22 5423 5424 5425 Final RHF results 5426 ------------------ 5427 5428 Total SCF energy = -108.951433529391 5429 One-electron energy = -193.623309686003 5430 Two-electron energy = 61.364564154030 5431 Nuclear repulsion energy = 23.307312002583 5432 5433 Time for solution = 0.3s 5434 5435 5436 5437 Symmetry analysis of molecular orbitals - final 5438 ----------------------------------------------- 5439 5440 Numbering of irreducible representations: 5441 5442 1 ag 2 au 3 b1g 4 b1u 5 b2g 5443 6 b2u 7 b3g 8 b3u 5444 5445 Orbital symmetries: 5446 5447 1 ag 2 b1u 3 ag 4 b1u 5 b3u 5448 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 5449 11 ag 12 b3u 13 b2u 14 ag 15 b2g 5450 16 b3g 17 b1u 5451 5452 Final eigenvalues 5453 ----------------- 5454 5455 1 5456 1 -15.6911 5457 2 -15.6880 5458 3 -1.4603 5459 4 -0.7789 5460 5 -0.6019 5461 6 -0.6019 5462 7 -0.6249 5463 8 0.1679 5464 9 0.1679 5465 10 0.5897 5466 11 0.8256 5467 12 0.8763 5468 13 0.8763 5469 14 0.9905 5470 15 1.0477 5471 16 1.0477 5472 17 1.1219 5473 5474 ROHF Final Molecular Orbital Analysis 5475 ------------------------------------- 5476 5477 Vector 2 Occ=2.000000D+00 E=-1.568799D+01 Symmetry=b1u 5478 MO Center= 4.9D-24, -7.2D-24, 1.6D-17, r^2= 3.3D-01 5479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5480 ----- ------------ --------------- ----- ------------ --------------- 5481 1 0.708308 1 N s 15 -0.708308 2 N s 5482 5483 Vector 3 Occ=2.000000D+00 E=-1.460300D+00 Symmetry=ag 5484 MO Center= -8.8D-21, -2.1D-20, 1.3D-17, r^2= 4.5D-01 5485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5486 ----- ------------ --------------- ----- ------------ --------------- 5487 2 0.334347 1 N s 16 0.334347 2 N s 5488 6 0.214294 1 N pz 20 -0.214294 2 N pz 5489 3 0.197870 1 N s 17 0.197870 2 N s 5490 5491 Vector 4 Occ=2.000000D+00 E=-7.788916D-01 Symmetry=b1u 5492 MO Center= 3.3D-21, -1.1D-20, -5.4D-17, r^2= 1.3D+00 5493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5494 ----- ------------ --------------- ----- ------------ --------------- 5495 3 0.422413 1 N s 17 -0.422413 2 N s 5496 2 0.329722 1 N s 16 -0.329722 2 N s 5497 6 -0.213024 1 N pz 20 -0.213024 2 N pz 5498 5499 Vector 5 Occ=2.000000D+00 E=-6.019381D-01 Symmetry=b3u 5500 MO Center= -1.4D-18, -1.4D-30, -1.2D-17, r^2= 9.2D-01 5501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5502 ----- ------------ --------------- ----- ------------ --------------- 5503 4 0.425306 1 N px 18 0.425306 2 N px 5504 7 0.260199 1 N px 21 0.260199 2 N px 5505 5506 Vector 6 Occ=2.000000D+00 E=-6.019381D-01 Symmetry=b2u 5507 MO Center= -5.2D-31, -3.8D-18, 1.7D-18, r^2= 9.2D-01 5508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5509 ----- ------------ --------------- ----- ------------ --------------- 5510 5 0.425306 1 N py 19 0.425306 2 N py 5511 8 0.260199 1 N py 22 0.260199 2 N py 5512 5513 Vector 7 Occ=2.000000D+00 E=-6.249201D-01 Symmetry=ag 5514 MO Center= 3.9D-20, 8.9D-20, 5.6D-17, r^2= 1.3D+00 5515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5516 ----- ------------ --------------- ----- ------------ --------------- 5517 6 0.454614 1 N pz 20 -0.454614 2 N pz 5518 3 -0.327443 1 N s 17 -0.327443 2 N s 5519 9 0.215041 1 N pz 23 -0.215041 2 N pz 5520 5521 Vector 8 Occ=0.000000D+00 E= 1.678532D-01 Symmetry=b2g 5522 MO Center= 2.9D-19, -3.2D-33, 3.5D-17, r^2= 1.4D+00 5523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5524 ----- ------------ --------------- ----- ------------ --------------- 5525 7 0.664867 1 N px 21 -0.664867 2 N px 5526 4 0.429521 1 N px 18 -0.429521 2 N px 5527 5528 Vector 9 Occ=0.000000D+00 E= 1.678532D-01 Symmetry=b3g 5529 MO Center= 8.9D-34, -1.4D-18, -5.5D-17, r^2= 1.4D+00 5530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5531 ----- ------------ --------------- ----- ------------ --------------- 5532 8 0.664867 1 N py 22 -0.664867 2 N py 5533 5 0.429521 1 N py 19 -0.429521 2 N py 5534 5535 Vector 10 Occ=0.000000D+00 E= 5.896777D-01 Symmetry=b1u 5536 MO Center= 3.5D-20, -7.7D-20, 2.5D-15, r^2= 3.2D+00 5537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5538 ----- ------------ --------------- ----- ------------ --------------- 5539 3 3.762420 1 N s 17 -3.762420 2 N s 5540 9 2.563252 1 N pz 23 2.563252 2 N pz 5541 2 0.170571 1 N s 16 -0.170571 2 N s 5542 5543 Vector 11 Occ=0.000000D+00 E= 8.256273D-01 Symmetry=ag 5544 MO Center= 2.1D-18, 4.9D-18, -4.4D-16, r^2= 2.2D+00 5545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5546 ----- ------------ --------------- ----- ------------ --------------- 5547 9 0.935720 1 N pz 23 -0.935720 2 N pz 5548 6 -0.466995 1 N pz 20 0.466995 2 N pz 5549 2 -0.296376 1 N s 16 -0.296376 2 N s 5550 1 -0.155198 1 N s 15 -0.155198 2 N s 5551 5552 Vector 12 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b3u 5553 MO Center= 1.8D-21, -6.3D-32, -2.8D-17, r^2= 1.8D+00 5554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5555 ----- ------------ --------------- ----- ------------ --------------- 5556 4 0.646938 1 N px 18 0.646938 2 N px 5557 7 -0.620397 1 N px 21 -0.620397 2 N px 5558 5559 Vector 13 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b2u 5560 MO Center= -6.7D-32, 2.7D-18, 6.9D-18, r^2= 1.8D+00 5561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5562 ----- ------------ --------------- ----- ------------ --------------- 5563 5 0.646938 1 N py 19 0.646938 2 N py 5564 8 -0.620397 1 N py 22 -0.620397 2 N py 5565 5566 Vector 14 Occ=0.000000D+00 E= 9.905321D-01 Symmetry=ag 5567 MO Center= -6.7D-19, -3.8D-18, -1.2D-16, r^2= 1.8D+00 5568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5569 ----- ------------ --------------- ----- ------------ --------------- 5570 2 1.040164 1 N s 16 1.040164 2 N s 5571 3 -0.935503 1 N s 17 -0.935503 2 N s 5572 1 0.427766 1 N s 15 0.427766 2 N s 5573 6 -0.263708 1 N pz 20 0.263708 2 N pz 5574 9 0.180058 1 N pz 23 -0.180058 2 N pz 5575 5576 Vector 15 Occ=0.000000D+00 E= 1.047709D+00 Symmetry=b2g 5577 MO Center= 2.4D-21, 1.6D-35, 3.5D-17, r^2= 2.0D+00 5578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5579 ----- ------------ --------------- ----- ------------ --------------- 5580 7 1.147964 1 N px 21 -1.147964 2 N px 5581 4 -0.731505 1 N px 18 0.731505 2 N px 5582 5583 Vector 16 Occ=0.000000D+00 E= 1.047709D+00 Symmetry=b3g 5584 MO Center= -1.5D-45, -1.1D-23, -3.3D-17, r^2= 2.0D+00 5585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5586 ----- ------------ --------------- ----- ------------ --------------- 5587 8 1.147964 1 N py 22 -1.147964 2 N py 5588 5 -0.731505 1 N py 19 0.731505 2 N py 5589 5590 Vector 17 Occ=0.000000D+00 E= 1.121881D+00 Symmetry=b1u 5591 MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 5592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5593 ----- ------------ --------------- ----- ------------ --------------- 5594 6 0.760925 1 N pz 20 0.760925 2 N pz 5595 3 0.429776 1 N s 17 -0.429776 2 N s 5596 9 -0.303125 1 N pz 23 -0.303125 2 N pz 5597 12 -0.226416 1 N d 0 26 0.226416 2 N d 0 5598 2 -0.198579 1 N s 16 0.198579 2 N s 5599 5600 5601 center of mass 5602 -------------- 5603 x = 0.00000000 y = 0.00000000 z = 0.00000000 5604 5605 moments of inertia (a.u.) 5606 ------------------ 5607 30.945752262668 0.000000000000 0.000000000000 5608 0.000000000000 30.945752262668 0.000000000000 5609 0.000000000000 0.000000000000 0.000000000000 5610 5611 Mulliken analysis of the total density 5612 -------------------------------------- 5613 5614 Atom Charge Shell Charges 5615 ----------- ------ ------------------------------------------------------- 5616 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 5617 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 5618 5619 Multipole analysis of the density wrt the origin 5620 ------------------------------------------------ 5621 5622 L x y z total open nuclear 5623 - - - - ----- ---- ------- 5624 0 0 0 0 -0.000000 0.000000 14.000000 5625 5626 1 1 0 0 0.000000 0.000000 0.000000 5627 1 0 1 0 0.000000 0.000000 0.000000 5628 1 0 0 1 0.000000 0.000000 0.000000 5629 5630 2 2 0 0 -7.577700 0.000000 0.000000 5631 2 1 1 0 0.000000 0.000000 0.000000 5632 2 1 0 1 0.000000 0.000000 0.000000 5633 2 0 2 0 -7.577700 0.000000 0.000000 5634 2 0 1 1 0.000000 0.000000 0.000000 5635 2 0 0 2 -8.677519 0.000000 15.469484 5636 5637 5638 Parallel integral file used 2 records with 0 large values 5639 5640 5641 5642 Four-Index Transformation 5643 ------------------------- 5644 Number of basis functions: 28 5645 Number of shells: 12 5646 Number of occupied orbitals: 7 5647 Number of occ. correlated orbitals: 5 5648 Block length: 16 5649 Superscript MO index range: 3 - 7 5650 Subscript MO index range: 3 - 28 5651 MO coefficients read from: ./n2.movecs 5652 Number of operator matrices in core: 30 5653 Half-transformed integrals produced 5654 5655 Pass: 1 Index range: 3 - 7 Time: 0.13 5656 ------------------------------------------ 5657 MP2 Energy (coupled cluster initial guess) 5658 ------------------------------------------ 5659 Reference energy: -108.951433529390684 5660 MP2 Corr. energy: -0.310812059539078 5661 Total MP2 energy: -109.262245588929758 5662 5663 5664 **************************************************************************** 5665 the segmented parallel ccsd program: 2 nodes 5666 **************************************************************************** 5667 5668 5669 5670 5671 level of theory ccsd 5672 number of core 2 5673 number of occupied 5 5674 number of virtual 21 5675 number of deleted 0 5676 total functions 28 5677 number of shells 12 5678 basis label 566 5679 5680 5681 5682 ***** ccsd parameters ***** 5683 iprt = 0 5684 convi = 0.100E-07 5685 maxit = 20 5686 mxvec = 5 5687 memory 26211692 5688 Restarting from old vector in ./n2.t2 5689 5690 5691------------------------------------------------------------------------- 5692 iter correlation delta rms T2 Non-T2 Main 5693 energy energy error ampl ampl Block 5694 time time time 5695------------------------------------------------------------------------- 5696 g_st2 size: 1 MB 5697 mem. avail 199 MB 5698Memory based method: ST2 is allocated 5699 ST2 array is replicated 0.00s 5700 1 -0.3126067701 -3.126D-01 2.830D-03 0.20 0.00 0.16 5701 g_st2 size: 1 MB 5702 mem. avail 199 MB 5703Memory based method: ST2 is allocated 5704 ST2 array is replicated 0.00s 5705 2 -0.3125763342 3.044D-05 1.193D-04 0.06 0.00 0.02 5706 g_st2 size: 1 MB 5707 mem. avail 199 MB 5708Memory based method: ST2 is allocated 5709 ST2 array is replicated 0.00s 5710 3 -0.3126035167 -2.718D-05 1.016D-04 0.06 0.00 0.02 5711 g_st2 size: 1 MB 5712 mem. avail 199 MB 5713Memory based method: ST2 is allocated 5714 ST2 array is replicated 0.00s 5715 4 -0.3126052503 -1.734D-06 1.929D-05 0.06 0.00 0.02 5716 g_st2 size: 1 MB 5717 mem. avail 199 MB 5718Memory based method: ST2 is allocated 5719 ST2 array is replicated 0.00s 5720 5 -0.3126081739 -2.924D-06 2.846D-06 0.06 0.00 0.02 5721 g_st2 size: 1 MB 5722 mem. avail 199 MB 5723Memory based method: ST2 is allocated 5724 ST2 array is replicated 0.00s 5725 6 -0.3126085002 -3.263D-07 3.055D-07 0.06 0.00 0.02 5726 g_st2 size: 1 MB 5727 mem. avail 199 MB 5728Memory based method: ST2 is allocated 5729 ST2 array is replicated 0.00s 5730 7 -0.3126085823 -8.209D-08 2.196D-07 0.06 0.00 0.02 5731 g_st2 size: 1 MB 5732 mem. avail 199 MB 5733Memory based method: ST2 is allocated 5734 ST2 array is replicated 0.00s 5735 8 -0.3126086001 -1.781D-08 2.633D-08 0.06 0.00 0.02 5736 g_st2 size: 1 MB 5737 mem. avail 199 MB 5738Memory based method: ST2 is allocated 5739 ST2 array is replicated 0.00s 5740 9 -0.3126086061 -5.960D-09 2.461D-08 0.06 0.00 0.02 5741 g_st2 size: 1 MB 5742 mem. avail 199 MB 5743Memory based method: ST2 is allocated 5744 ST2 array is replicated 0.00s 5745 10 -0.3126086064 -3.023D-10 3.516D-09 0.06 0.00 0.02 5746 *************converged************* 5747------------------------------------------------------------------------- 5748 5749 ----------- 5750 CCSD Energy 5751 ----------- 5752 Reference energy: -108.951433529390684 5753 CCSD corr. energy: -0.312608606383621 5754 Total CCSD energy: -109.264042135774304 5755 5756 5757 -------------------------------- 5758 Spin Component Scaled (SCS) CCSD 5759 -------------------------------- 5760 Same spin contribution: -0.067190357321055 5761 Same spin scaling factor: 1.130000000000000 5762 Opposite spin contribution: -0.245418249062566 5763 Opposite spin scaling fact.: 1.270000000000000 5764 SCS-CCSD correlation energy: -0.387606280082250 5765 Total SCS-CCSD energy: -109.339039809472936 5766 5767 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 5768 aoccsd 1 0.01 0.01 0.01 0.01 0.00 5769 iterdrv 1 0.02 0.02 0.02 0.03 0.00 5770 pampt 10 0.05 0.05 0.05 0.05 0.00 5771 t2pm 10 0.09 0.09 0.09 0.09 0.00 5772 sxy 10 0.02 0.02 0.02 0.02 0.00 5773 ints 3042 0.13 0.13 0.14 0.14 0.00 5774 f_write 78 0.00 0.00 0.00 0.00 0.00 5775 t2eri 390 0.08 0.07 0.07 0.08 0.00 5776 idx2 390 0.11 0.11 0.11 0.11 0.00 5777 idx34 10 0.01 0.01 0.01 0.01 0.00 5778 ht2pm 10 0.06 0.06 0.06 0.06 0.00 5779 itm 10 0.19 0.19 0.19 0.19 0.00 5780 pdiis 10 0.01 0.01 0.01 0.01 0.00 5781 r_read 351 0.00 0.00 0.00 0.00 0.00 5782 Total 0.78 0.78 0.78 0.78 0.00 5783 Reference energy -109.26404214 5784 5785 5786 Saving state for ccsd with suffix numg 5787 ./n2.movecs 5788 ./n2.t2 5789 5790 Finite difference step 1.00000D-02 5791 Use five point formula F 5792 5793 NWChem SCF Module 5794 ----------------- 5795 5796 5797 5798 ao basis = "ao basis" 5799 functions = 28 5800 atoms = 2 5801 closed shells = 7 5802 open shells = 0 5803 charge = 0.00 5804 wavefunction = RHF 5805 input vectors = ./n2.movecs 5806 output vectors = ./n2.movecs 5807 use symmetry = T 5808 symmetry adapt = T 5809 lock orbitals = T 5810 5811 5812 Summary of "ao basis" -> "ao basis" (spherical) 5813 ------------------------------------------------------------------------------ 5814 Tag Description Shells Functions and Types 5815 ---------------- ------------------------------ ------ --------------------- 5816 n cc-pvdz 6 14 3s2p1d 5817 5818 5819 Symmetry analysis of basis 5820 -------------------------- 5821 5822 ag 7 5823 au 1 5824 b1g 1 5825 b1u 7 5826 b2g 3 5827 b2u 3 5828 b3g 3 5829 b3u 3 5830 5831 5832 Forming initial guess at 13.9s 5833 5834 5835 Loading old vectors from job with title : 5836 5837 5838 5839 5840 Symmetry analysis of molecular orbitals - initial 5841 ------------------------------------------------- 5842 5843 Numbering of irreducible representations: 5844 5845 1 ag 2 au 3 b1g 4 b1u 5 b2g 5846 6 b2u 7 b3g 8 b3u 5847 5848 Orbital symmetries: 5849 5850 1 ag 2 b1u 3 ag 4 b1u 5 b3u 5851 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 5852 11 ag 12 b3u 13 b2u 14 ag 15 b2g 5853 16 b3g 17 b1u 5854 5855 5856 Starting SCF solution at 13.9s 5857 5858 5859 5860 ---------------------------------------------- 5861 Quadratically convergent ROHF 5862 5863 Convergence threshold : 1.000E-08 5864 Maximum no. of iterations : 30 5865 Final Fock-matrix accuracy: 1.000E-10 5866 ---------------------------------------------- 5867 5868 5869 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 5870 5871 5872 Integral file = ./n2.aoints.0 5873 Record size in doubles = 65536 No. of integs per rec = 43688 5874 Max. records in memory = 2 Max. records in file = 9140 5875 No. of bits per label = 8 No. of bits per value = 64 5876 5877 5878File balance: exchanges= 0 moved= 0 time= 0.0 5879 5880 5881 iter energy gnorm gmax time 5882 ----- ------------------- --------- --------- -------- 5883 1 -108.9495489108 2.43D-02 1.17D-02 12.7 5884 2 -108.9495928752 4.80D-04 2.07D-04 12.7 5885 3 -108.9495928876 2.08D-07 8.62D-08 12.8 5886 4 -108.9495928876 8.08D-10 3.44D-10 12.8 5887 movecs_lock 7 5 5888 movecs_lock 5 7 5889 movecs_lock 13 12 5890 movecs_lock 12 13 5891 movecs_lock 16 15 5892 movecs_lock 15 16 5893 movecs_lock 22 21 5894 movecs_lock 21 22 5895 movecs_lock 27 26 5896 movecs_lock 26 27 5897 5898 5899 Final RHF results 5900 ------------------ 5901 5902 Total SCF energy = -108.949592887565 5903 One-electron energy = -193.318310078028 5904 Two-electron energy = 61.217142132523 5905 Nuclear repulsion energy = 23.151575057940 5906 5907 Time for solution = 0.3s 5908 5909 5910 5911 Symmetry analysis of molecular orbitals - final 5912 ----------------------------------------------- 5913 5914 Numbering of irreducible representations: 5915 5916 1 ag 2 au 3 b1g 4 b1u 5 b2g 5917 6 b2u 7 b3g 8 b3u 5918 5919 Orbital symmetries: 5920 5921 1 ag 2 b1u 3 ag 4 b1u 5 b3u 5922 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 5923 11 ag 12 b3u 13 b2u 14 ag 15 b2g 5924 16 b3g 17 b1u 5925 5926 Final eigenvalues 5927 ----------------- 5928 5929 1 5930 1 -15.6935 5931 2 -15.6905 5932 3 -1.4548 5933 4 -0.7813 5934 5 -0.5989 5935 6 -0.5989 5936 7 -0.6242 5937 8 0.1640 5938 9 0.1640 5939 10 0.5870 5940 11 0.8284 5941 12 0.8784 5942 13 0.8784 5943 14 0.9897 5944 15 1.0461 5945 16 1.0461 5946 17 1.1108 5947 5948 ROHF Final Molecular Orbital Analysis 5949 ------------------------------------- 5950 5951 Vector 2 Occ=2.000000D+00 E=-1.569047D+01 Symmetry=b1u 5952 MO Center= 2.1D-23, -3.1D-23, 3.6D-17, r^2= 3.3D-01 5953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5954 ----- ------------ --------------- ----- ------------ --------------- 5955 1 0.708269 1 N s 15 -0.708269 2 N s 5956 5957 Vector 3 Occ=2.000000D+00 E=-1.454832D+00 Symmetry=ag 5958 MO Center= 4.9D-21, 1.2D-20, 1.8D-17, r^2= 4.6D-01 5959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5960 ----- ------------ --------------- ----- ------------ --------------- 5961 2 0.334466 1 N s 16 0.334466 2 N s 5962 6 0.212502 1 N pz 20 -0.212502 2 N pz 5963 3 0.199812 1 N s 17 0.199812 2 N s 5964 5965 Vector 4 Occ=2.000000D+00 E=-7.812898D-01 Symmetry=b1u 5966 MO Center= -5.9D-22, 3.3D-21, -8.5D-18, r^2= 1.3D+00 5967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5968 ----- ------------ --------------- ----- ------------ --------------- 5969 3 0.422659 1 N s 17 -0.422659 2 N s 5970 2 0.330861 1 N s 16 -0.330861 2 N s 5971 6 -0.211536 1 N pz 20 -0.211536 2 N pz 5972 5973 Vector 5 Occ=2.000000D+00 E=-5.988614D-01 Symmetry=b3u 5974 MO Center= -1.4D-18, -1.4D-30, 5.0D-17, r^2= 9.2D-01 5975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5976 ----- ------------ --------------- ----- ------------ --------------- 5977 4 0.424753 1 N px 18 0.424753 2 N px 5978 7 0.261826 1 N px 21 0.261826 2 N px 5979 5980 Vector 6 Occ=2.000000D+00 E=-5.988614D-01 Symmetry=b2u 5981 MO Center= -5.2D-31, -3.8D-18, 3.6D-17, r^2= 9.2D-01 5982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5983 ----- ------------ --------------- ----- ------------ --------------- 5984 5 0.424753 1 N py 19 0.424753 2 N py 5985 8 0.261826 1 N py 22 0.261826 2 N py 5986 5987 Vector 7 Occ=2.000000D+00 E=-6.242402D-01 Symmetry=ag 5988 MO Center= 2.2D-20, 5.0D-20, 2.6D-17, r^2= 1.3D+00 5989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5990 ----- ------------ --------------- ----- ------------ --------------- 5991 6 0.454793 1 N pz 20 -0.454793 2 N pz 5992 3 -0.325784 1 N s 17 -0.325784 2 N s 5993 9 0.215936 1 N pz 23 -0.215936 2 N pz 5994 5995 Vector 8 Occ=0.000000D+00 E= 1.639716D-01 Symmetry=b2g 5996 MO Center= 3.3D-19, -3.2D-33, 9.4D-17, r^2= 1.4D+00 5997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5998 ----- ------------ --------------- ----- ------------ --------------- 5999 7 0.658743 1 N px 21 -0.658743 2 N px 6000 4 0.430373 1 N px 18 -0.430373 2 N px 6001 6002 Vector 9 Occ=0.000000D+00 E= 1.639716D-01 Symmetry=b3g 6003 MO Center= 8.8D-34, -1.5D-18, -1.0D-16, r^2= 1.4D+00 6004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6005 ----- ------------ --------------- ----- ------------ --------------- 6006 8 0.658743 1 N py 22 -0.658743 2 N py 6007 5 0.430373 1 N py 19 -0.430373 2 N py 6008 6009 Vector 10 Occ=0.000000D+00 E= 5.869773D-01 Symmetry=b1u 6010 MO Center= 1.6D-20, -3.4D-20, -3.3D-16, r^2= 3.2D+00 6011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6012 ----- ------------ --------------- ----- ------------ --------------- 6013 3 3.673161 1 N s 17 -3.673161 2 N s 6014 9 2.527401 1 N pz 23 2.527401 2 N pz 6015 2 0.171587 1 N s 16 -0.171587 2 N s 6016 6017 Vector 11 Occ=0.000000D+00 E= 8.284497D-01 Symmetry=ag 6018 MO Center= 2.1D-18, 4.9D-18, 9.3D-16, r^2= 2.2D+00 6019 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6020 ----- ------------ --------------- ----- ------------ --------------- 6021 9 0.930716 1 N pz 23 -0.930716 2 N pz 6022 6 -0.470532 1 N pz 20 0.470532 2 N pz 6023 2 -0.293300 1 N s 16 -0.293300 2 N s 6024 1 -0.153741 1 N s 15 -0.153741 2 N s 6025 6026 Vector 12 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b3u 6027 MO Center= 2.0D-21, 8.1D-33, -2.9D-17, r^2= 1.8D+00 6028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6029 ----- ------------ --------------- ----- ------------ --------------- 6030 4 0.649251 1 N px 18 0.649251 2 N px 6031 7 -0.620648 1 N px 21 -0.620648 2 N px 6032 6033 Vector 13 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b2u 6034 MO Center= -7.7D-32, 2.8D-18, 5.6D-38, r^2= 1.8D+00 6035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6036 ----- ------------ --------------- ----- ------------ --------------- 6037 5 0.649251 1 N py 19 0.649251 2 N py 6038 8 -0.620648 1 N py 22 -0.620648 2 N py 6039 6040 Vector 14 Occ=0.000000D+00 E= 9.897110D-01 Symmetry=ag 6041 MO Center= -6.6D-19, -3.8D-18, 8.2D-16, r^2= 1.8D+00 6042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6043 ----- ------------ --------------- ----- ------------ --------------- 6044 2 1.041101 1 N s 16 1.041101 2 N s 6045 3 -0.936491 1 N s 17 -0.936491 2 N s 6046 1 0.428153 1 N s 15 0.428153 2 N s 6047 6 -0.260803 1 N pz 20 0.260803 2 N pz 6048 9 0.179014 1 N pz 23 -0.179014 2 N pz 6049 6050 Vector 15 Occ=0.000000D+00 E= 1.046087D+00 Symmetry=b2g 6051 MO Center= 9.7D-21, 7.4D-35, -8.9D-17, r^2= 2.0D+00 6052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6053 ----- ------------ --------------- ----- ------------ --------------- 6054 7 1.143320 1 N px 21 -1.143320 2 N px 6055 4 -0.730902 1 N px 18 0.730902 2 N px 6056 6057 Vector 16 Occ=0.000000D+00 E= 1.046087D+00 Symmetry=b3g 6058 MO Center= 1.6D-35, -6.1D-20, -1.8D-17, r^2= 2.0D+00 6059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6060 ----- ------------ --------------- ----- ------------ --------------- 6061 8 1.143320 1 N py 22 -1.143320 2 N py 6062 5 -0.730902 1 N py 19 0.730902 2 N py 6063 6064 Vector 17 Occ=0.000000D+00 E= 1.110754D+00 Symmetry=b1u 6065 MO Center= 4.4D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 6066 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6067 ----- ------------ --------------- ----- ------------ --------------- 6068 6 0.763174 1 N pz 20 0.763174 2 N pz 6069 9 -0.359304 1 N pz 23 -0.359304 2 N pz 6070 3 0.327333 1 N s 17 -0.327333 2 N s 6071 12 -0.224211 1 N d 0 26 0.224211 2 N d 0 6072 2 -0.185826 1 N s 16 0.185826 2 N s 6073 6074 6075 center of mass 6076 -------------- 6077 x = 0.00000000 y = 0.00000000 z = 0.00000000 6078 6079 moments of inertia (a.u.) 6080 ------------------ 6081 31.363486827272 0.000000000000 0.000000000000 6082 0.000000000000 31.363486827272 0.000000000000 6083 0.000000000000 0.000000000000 0.000000000000 6084 6085 Mulliken analysis of the total density 6086 -------------------------------------- 6087 6088 Atom Charge Shell Charges 6089 ----------- ------ ------------------------------------------------------- 6090 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 6091 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 6092 6093 Multipole analysis of the density wrt the origin 6094 ------------------------------------------------ 6095 6096 L x y z total open nuclear 6097 - - - - ----- ---- ------- 6098 0 0 0 0 -0.000000 0.000000 14.000000 6099 6100 1 1 0 0 0.000000 0.000000 0.000000 6101 1 0 1 0 0.000000 0.000000 0.000000 6102 1 0 0 1 0.000000 0.000000 0.000000 6103 6104 2 2 0 0 -7.596731 0.000000 0.000000 6105 2 1 1 0 0.000000 0.000000 0.000000 6106 2 1 0 1 0.000000 0.000000 0.000000 6107 2 0 2 0 -7.596731 0.000000 0.000000 6108 2 0 1 1 0.000000 0.000000 0.000000 6109 2 0 0 2 -8.682505 0.000000 15.678305 6110 6111 6112 Parallel integral file used 2 records with 0 large values 6113 6114 6115 6116 Four-Index Transformation 6117 ------------------------- 6118 Number of basis functions: 28 6119 Number of shells: 12 6120 Number of occupied orbitals: 7 6121 Number of occ. correlated orbitals: 5 6122 Block length: 16 6123 Superscript MO index range: 3 - 7 6124 Subscript MO index range: 3 - 28 6125 MO coefficients read from: ./n2.movecs 6126 Number of operator matrices in core: 30 6127 Half-transformed integrals produced 6128 6129 Pass: 1 Index range: 3 - 7 Time: 0.13 6130 ------------------------------------------ 6131 MP2 Energy (coupled cluster initial guess) 6132 ------------------------------------------ 6133 Reference energy: -108.949592887564961 6134 MP2 Corr. energy: -0.313134817826674 6135 Total MP2 energy: -109.262727705391640 6136 6137 6138 **************************************************************************** 6139 the segmented parallel ccsd program: 2 nodes 6140 **************************************************************************** 6141 6142 6143 6144 6145 level of theory ccsd 6146 number of core 2 6147 number of occupied 5 6148 number of virtual 21 6149 number of deleted 0 6150 total functions 28 6151 number of shells 12 6152 basis label 566 6153 6154 6155 6156 ***** ccsd parameters ***** 6157 iprt = 0 6158 convi = 0.100E-07 6159 maxit = 20 6160 mxvec = 5 6161 memory 26211692 6162 Restarting from old vector in ./n2.t2 6163 6164 6165------------------------------------------------------------------------- 6166 iter correlation delta rms T2 Non-T2 Main 6167 energy energy error ampl ampl Block 6168 time time time 6169------------------------------------------------------------------------- 6170 g_st2 size: 1 MB 6171 mem. avail 199 MB 6172Memory based method: ST2 is allocated 6173 ST2 array is replicated 0.00s 6174 1 -0.3143075502 -3.143D-01 9.436D-03 0.20 0.00 0.16 6175 g_st2 size: 1 MB 6176 mem. avail 199 MB 6177Memory based method: ST2 is allocated 6178 ST2 array is replicated 0.00s 6179 2 -0.3141995346 1.080D-04 3.815D-04 0.06 0.00 0.02 6180 g_st2 size: 1 MB 6181 mem. avail 199 MB 6182Memory based method: ST2 is allocated 6183 ST2 array is replicated 0.00s 6184 3 -0.3142933468 -9.381D-05 3.526D-04 0.06 0.00 0.02 6185 g_st2 size: 1 MB 6186 mem. avail 199 MB 6187Memory based method: ST2 is allocated 6188 ST2 array is replicated 0.00s 6189 4 -0.3142987041 -5.357D-06 6.608D-05 0.06 0.00 0.02 6190 g_st2 size: 1 MB 6191 mem. avail 199 MB 6192Memory based method: ST2 is allocated 6193 ST2 array is replicated 0.00s 6194 5 -0.3143088533 -1.015D-05 9.080D-06 0.06 0.00 0.02 6195 g_st2 size: 1 MB 6196 mem. avail 199 MB 6197Memory based method: ST2 is allocated 6198 ST2 array is replicated 0.00s 6199 6 -0.3143099953 -1.142D-06 1.444D-06 0.06 0.00 0.02 6200 g_st2 size: 1 MB 6201 mem. avail 199 MB 6202Memory based method: ST2 is allocated 6203 ST2 array is replicated 0.00s 6204 7 -0.3143102785 -2.832D-07 7.498D-07 0.06 0.00 0.02 6205 g_st2 size: 1 MB 6206 mem. avail 199 MB 6207Memory based method: ST2 is allocated 6208 ST2 array is replicated 0.00s 6209 8 -0.3143103417 -6.322D-08 1.146D-07 0.06 0.00 0.02 6210 g_st2 size: 1 MB 6211 mem. avail 199 MB 6212Memory based method: ST2 is allocated 6213 ST2 array is replicated 0.00s 6214 9 -0.3143103625 -2.076D-08 8.879D-08 0.06 0.00 0.02 6215 g_st2 size: 1 MB 6216 mem. avail 199 MB 6217Memory based method: ST2 is allocated 6218 ST2 array is replicated 0.00s 6219 10 -0.3143103636 -1.104D-09 1.231D-08 0.06 0.00 0.02 6220 g_st2 size: 1 MB 6221 mem. avail 199 MB 6222Memory based method: ST2 is allocated 6223 ST2 array is replicated 0.00s 6224 11 -0.3143103636 -2.176D-11 2.302D-09 0.06 0.00 0.02 6225 *************converged************* 6226------------------------------------------------------------------------- 6227 6228 ----------- 6229 CCSD Energy 6230 ----------- 6231 Reference energy: -108.949592887564961 6232 CCSD corr. energy: -0.314310363606273 6233 Total CCSD energy: -109.263903251171229 6234 6235 6236 -------------------------------- 6237 Spin Component Scaled (SCS) CCSD 6238 -------------------------------- 6239 Same spin contribution: -0.067436263954519 6240 Same spin scaling factor: 1.130000000000000 6241 Opposite spin contribution: -0.246874099651754 6242 Opposite spin scaling fact.: 1.270000000000000 6243 SCS-CCSD correlation energy: -0.389733084826334 6244 Total SCS-CCSD energy: -109.339325972391293 6245 6246 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 6247 aoccsd 1 0.01 0.01 0.01 0.01 0.00 6248 iterdrv 1 0.03 0.03 0.03 0.03 0.00 6249 pampt 11 0.06 0.06 0.06 0.06 0.00 6250 t2pm 11 0.10 0.10 0.10 0.10 0.00 6251 sxy 11 0.02 0.02 0.02 0.02 0.00 6252 ints 3042 0.13 0.13 0.14 0.14 0.00 6253 f_write 78 0.00 0.00 0.00 0.00 0.00 6254 t2eri 429 0.08 0.08 0.08 0.08 0.00 6255 idx2 429 0.11 0.11 0.12 0.12 0.00 6256 idx34 11 0.01 0.01 0.01 0.01 0.00 6257 ht2pm 11 0.06 0.06 0.06 0.06 0.00 6258 itm 11 0.21 0.21 0.21 0.21 0.00 6259 pdiis 11 0.01 0.01 0.01 0.01 0.00 6260 r_read 390 0.00 0.00 0.00 0.00 0.00 6261 Total 0.84 0.84 0.84 0.84 0.00 6262 step 1 energy -109.26390325 6263 NWChem SCF Module 6264 ----------------- 6265 6266 6267 6268 ao basis = "ao basis" 6269 functions = 28 6270 atoms = 2 6271 closed shells = 7 6272 open shells = 0 6273 charge = 0.00 6274 wavefunction = RHF 6275 input vectors = ./n2.movecs 6276 output vectors = ./n2.movecs 6277 use symmetry = T 6278 symmetry adapt = T 6279 lock orbitals = T 6280 6281 6282 Summary of "ao basis" -> "ao basis" (spherical) 6283 ------------------------------------------------------------------------------ 6284 Tag Description Shells Functions and Types 6285 ---------------- ------------------------------ ------ --------------------- 6286 n cc-pvdz 6 14 3s2p1d 6287 6288 6289 Symmetry analysis of basis 6290 -------------------------- 6291 6292 ag 7 6293 au 1 6294 b1g 1 6295 b1u 7 6296 b2g 3 6297 b2u 3 6298 b3g 3 6299 b3u 3 6300 6301 6302 Forming initial guess at 15.3s 6303 6304 6305 Loading old vectors from job with title : 6306 6307 6308 6309 6310 Symmetry analysis of molecular orbitals - initial 6311 ------------------------------------------------- 6312 6313 Numbering of irreducible representations: 6314 6315 1 ag 2 au 3 b1g 4 b1u 5 b2g 6316 6 b2u 7 b3g 8 b3u 6317 6318 Orbital symmetries: 6319 6320 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6321 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 6322 11 ag 12 b3u 13 b2u 14 ag 15 b2g 6323 16 b3g 17 b1u 6324 6325 6326 Starting SCF solution at 15.3s 6327 6328 6329 6330 ---------------------------------------------- 6331 Quadratically convergent ROHF 6332 6333 Convergence threshold : 1.000E-08 6334 Maximum no. of iterations : 30 6335 Final Fock-matrix accuracy: 1.000E-10 6336 ---------------------------------------------- 6337 6338 6339 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 6340 6341 6342 Integral file = ./n2.aoints.0 6343 Record size in doubles = 65536 No. of integs per rec = 43688 6344 Max. records in memory = 2 Max. records in file = 9140 6345 No. of bits per label = 8 No. of bits per value = 64 6346 6347 6348File balance: exchanges= 0 moved= 0 time= 0.0 6349 6350 6351 iter energy gnorm gmax time 6352 ----- ------------------- --------- --------- -------- 6353 1 -108.9529133763 2.46D-02 1.19D-02 14.0 6354 2 -108.9529579426 4.82D-04 2.00D-04 14.0 6355 3 -108.9529579561 3.04D-08 1.78D-08 14.1 6356 4 -108.9529579561 4.05D-10 2.21D-10 14.1 6357 movecs_lock 6 5 6358 movecs_lock 7 6 6359 movecs_lock 5 7 6360 movecs_lock 22 21 6361 movecs_lock 21 22 6362 6363 6364 Final RHF results 6365 ------------------ 6366 6367 Total SCF energy = -108.952957956092 6368 One-electron energy = -193.931789007695 6369 Two-electron energy = 61.513672679551 6370 Nuclear repulsion energy = 23.465158372053 6371 6372 Time for solution = 0.3s 6373 6374 6375 6376 Symmetry analysis of molecular orbitals - final 6377 ----------------------------------------------- 6378 6379 Numbering of irreducible representations: 6380 6381 1 ag 2 au 3 b1g 4 b1u 5 b2g 6382 6 b2u 7 b3g 8 b3u 6383 6384 Orbital symmetries: 6385 6386 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6387 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 6388 11 ag 12 b3u 13 b2u 14 ag 15 b2g 6389 16 b3g 17 b1u 6390 6391 Final eigenvalues 6392 ----------------- 6393 6394 1 6395 1 -15.6888 6396 2 -15.6855 6397 3 -1.4658 6398 4 -0.7765 6399 5 -0.6051 6400 6 -0.6051 6401 7 -0.6256 6402 8 0.1718 6403 9 0.1718 6404 10 0.5922 6405 11 0.8228 6406 12 0.8743 6407 13 0.8743 6408 14 0.9914 6409 15 1.0494 6410 16 1.0494 6411 17 1.1332 6412 6413 ROHF Final Molecular Orbital Analysis 6414 ------------------------------------- 6415 6416 Vector 2 Occ=2.000000D+00 E=-1.568550D+01 Symmetry=b1u 6417 MO Center= -1.2D-23, 1.7D-23, -5.2D-18, r^2= 3.2D-01 6418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6419 ----- ------------ --------------- ----- ------------ --------------- 6420 1 0.708350 1 N s 15 -0.708350 2 N s 6421 6422 Vector 3 Occ=2.000000D+00 E=-1.465793D+00 Symmetry=ag 6423 MO Center= -1.4D-20, -3.3D-20, 2.0D-17, r^2= 4.5D-01 6424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6425 ----- ------------ --------------- ----- ------------ --------------- 6426 2 0.334218 1 N s 16 0.334218 2 N s 6427 6 0.216078 1 N pz 20 -0.216078 2 N pz 6428 3 0.195941 1 N s 17 0.195941 2 N s 6429 6430 Vector 4 Occ=2.000000D+00 E=-7.764794D-01 Symmetry=b1u 6431 MO Center= 7.0D-21, -2.4D-20, -7.3D-17, r^2= 1.3D+00 6432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6433 ----- ------------ --------------- ----- ------------ --------------- 6434 3 0.422162 1 N s 17 -0.422162 2 N s 6435 2 0.328574 1 N s 16 -0.328574 2 N s 6436 6 -0.214502 1 N pz 20 -0.214502 2 N pz 6437 6438 Vector 5 Occ=2.000000D+00 E=-6.050563D-01 Symmetry=b3u 6439 MO Center= -1.4D-18, -1.3D-30, -3.5D-17, r^2= 9.1D-01 6440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6441 ----- ------------ --------------- ----- ------------ --------------- 6442 4 0.425871 1 N px 18 0.425871 2 N px 6443 7 0.258552 1 N px 21 0.258552 2 N px 6444 6445 Vector 6 Occ=2.000000D+00 E=-6.050563D-01 Symmetry=b2u 6446 MO Center= -5.3D-31, -3.7D-18, 8.7D-18, r^2= 9.1D-01 6447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6448 ----- ------------ --------------- ----- ------------ --------------- 6449 5 0.425871 1 N py 19 0.425871 2 N py 6450 8 0.258552 1 N py 22 0.258552 2 N py 6451 6452 Vector 7 Occ=2.000000D+00 E=-6.255864D-01 Symmetry=ag 6453 MO Center= 2.3D-33, -1.7D-33, -7.7D-17, r^2= 1.3D+00 6454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6455 ----- ------------ --------------- ----- ------------ --------------- 6456 6 0.454435 1 N pz 20 -0.454435 2 N pz 6457 3 -0.329072 1 N s 17 -0.329072 2 N s 6458 9 0.214150 1 N pz 23 -0.214150 2 N pz 6459 6460 Vector 8 Occ=0.000000D+00 E= 1.717725D-01 Symmetry=b2g 6461 MO Center= 2.6D-19, -3.1D-33, -2.3D-16, r^2= 1.4D+00 6462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6463 ----- ------------ --------------- ----- ------------ --------------- 6464 7 0.671137 1 N px 21 -0.671137 2 N px 6465 4 0.428641 1 N px 18 -0.428641 2 N px 6466 6467 Vector 9 Occ=0.000000D+00 E= 1.717725D-01 Symmetry=b3g 6468 MO Center= 9.1D-34, -1.3D-18, 9.3D-17, r^2= 1.4D+00 6469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6470 ----- ------------ --------------- ----- ------------ --------------- 6471 8 0.671137 1 N py 22 -0.671137 2 N py 6472 5 0.428641 1 N py 19 -0.428641 2 N py 6473 6474 Vector 10 Occ=0.000000D+00 E= 5.922429D-01 Symmetry=b1u 6475 MO Center= 5.5D-20, -1.2D-19, -2.0D-15, r^2= 3.2D+00 6476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6477 ----- ------------ --------------- ----- ------------ --------------- 6478 3 3.852953 1 N s 17 -3.852953 2 N s 6479 9 2.598879 1 N pz 23 2.598879 2 N pz 6480 2 0.169599 1 N s 16 -0.169599 2 N s 6481 6482 Vector 11 Occ=0.000000D+00 E= 8.228218D-01 Symmetry=ag 6483 MO Center= 2.1D-18, 4.9D-18, 8.3D-17, r^2= 2.2D+00 6484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6485 ----- ------------ --------------- ----- ------------ --------------- 6486 9 0.940863 1 N pz 23 -0.940863 2 N pz 6487 6 -0.463510 1 N pz 20 0.463510 2 N pz 6488 2 -0.299197 1 N s 16 -0.299197 2 N s 6489 1 -0.156544 1 N s 15 -0.156544 2 N s 6490 6491 Vector 12 Occ=0.000000D+00 E= 8.742822D-01 Symmetry=b3u 6492 MO Center= 5.2D-21, -1.3D-31, -4.3D-17, r^2= 1.7D+00 6493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6494 ----- ------------ --------------- ----- ------------ --------------- 6495 4 0.644599 1 N px 18 0.644599 2 N px 6496 7 -0.620147 1 N px 21 -0.620147 2 N px 6497 6498 Vector 13 Occ=0.000000D+00 E= 8.742822D-01 Symmetry=b2u 6499 MO Center= -5.6D-32, 2.7D-18, 5.2D-18, r^2= 1.7D+00 6500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6501 ----- ------------ --------------- ----- ------------ --------------- 6502 5 0.644599 1 N py 19 0.644599 2 N py 6503 8 -0.620147 1 N py 22 -0.620147 2 N py 6504 6505 Vector 14 Occ=0.000000D+00 E= 9.913818D-01 Symmetry=ag 6506 MO Center= -6.7D-19, -3.8D-18, 5.1D-17, r^2= 1.8D+00 6507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6508 ----- ------------ --------------- ----- ------------ --------------- 6509 2 1.039292 1 N s 16 1.039292 2 N s 6510 3 -0.934508 1 N s 17 -0.934508 2 N s 6511 1 0.427411 1 N s 15 0.427411 2 N s 6512 6 -0.266492 1 N pz 20 0.266492 2 N pz 6513 9 0.180868 1 N pz 23 -0.180868 2 N pz 6514 6515 Vector 15 Occ=0.000000D+00 E= 1.049371D+00 Symmetry=b2g 6516 MO Center= 1.2D-23, -1.4D-42, 6.6D-17, r^2= 2.0D+00 6517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6518 ----- ------------ --------------- ----- ------------ --------------- 6519 7 1.152662 1 N px 21 -1.152662 2 N px 6520 4 -0.732098 1 N px 18 0.732098 2 N px 6521 6522 Vector 16 Occ=0.000000D+00 E= 1.049371D+00 Symmetry=b3g 6523 MO Center= -1.4D-35, 6.3D-20, 4.5D-17, r^2= 2.0D+00 6524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6525 ----- ------------ --------------- ----- ------------ --------------- 6526 8 1.152662 1 N py 22 -1.152662 2 N py 6527 5 -0.732098 1 N py 19 0.732098 2 N py 6528 6529 Vector 17 Occ=0.000000D+00 E= 1.133175D+00 Symmetry=b1u 6530 MO Center= 4.5D-18, -2.8D-17, 1.3D-15, r^2= 1.2D+00 6531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6532 ----- ------------ --------------- ----- ------------ --------------- 6533 6 0.758397 1 N pz 20 0.758397 2 N pz 6534 3 0.537514 1 N s 17 -0.537514 2 N s 6535 9 -0.245284 1 N pz 23 -0.245284 2 N pz 6536 12 -0.228527 1 N d 0 26 0.228527 2 N d 0 6537 2 -0.212207 1 N s 16 0.212207 2 N s 6538 6539 6540 center of mass 6541 -------------- 6542 x = 0.00000000 y = 0.00000000 z = 0.00000000 6543 6544 moments of inertia (a.u.) 6545 ------------------ 6546 30.530818312064 0.000000000000 0.000000000000 6547 0.000000000000 30.530818312064 0.000000000000 6548 0.000000000000 0.000000000000 0.000000000000 6549 6550 Mulliken analysis of the total density 6551 -------------------------------------- 6552 6553 Atom Charge Shell Charges 6554 ----------- ------ ------------------------------------------------------- 6555 1 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 6556 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 6557 6558 Multipole analysis of the density wrt the origin 6559 ------------------------------------------------ 6560 6561 L x y z total open nuclear 6562 - - - - ----- ---- ------- 6563 0 0 0 0 -0.000000 0.000000 14.000000 6564 6565 1 1 0 0 0.000000 0.000000 0.000000 6566 1 0 1 0 0.000000 0.000000 0.000000 6567 1 0 0 1 -0.000000 0.000000 0.000000 6568 6569 2 2 0 0 -7.558482 0.000000 0.000000 6570 2 1 1 0 0.000000 0.000000 0.000000 6571 2 1 0 1 0.000000 0.000000 0.000000 6572 2 0 2 0 -7.558482 0.000000 0.000000 6573 2 0 1 1 0.000000 0.000000 0.000000 6574 2 0 0 2 -8.672241 0.000000 15.262062 6575 6576 6577 Parallel integral file used 2 records with 0 large values 6578 6579 6580 6581 Four-Index Transformation 6582 ------------------------- 6583 Number of basis functions: 28 6584 Number of shells: 12 6585 Number of occupied orbitals: 7 6586 Number of occ. correlated orbitals: 5 6587 Block length: 16 6588 Superscript MO index range: 3 - 7 6589 Subscript MO index range: 3 - 28 6590 MO coefficients read from: ./n2.movecs 6591 Number of operator matrices in core: 30 6592 Half-transformed integrals produced 6593 6594 Pass: 1 Index range: 3 - 7 Time: 0.13 6595 ------------------------------------------ 6596 MP2 Energy (coupled cluster initial guess) 6597 ------------------------------------------ 6598 Reference energy: -108.952957956091538 6599 MP2 Corr. energy: -0.308517450741605 6600 Total MP2 energy: -109.261475406833142 6601 6602 6603 **************************************************************************** 6604 the segmented parallel ccsd program: 2 nodes 6605 **************************************************************************** 6606 6607 6608 6609 6610 level of theory ccsd 6611 number of core 2 6612 number of occupied 5 6613 number of virtual 21 6614 number of deleted 0 6615 total functions 28 6616 number of shells 12 6617 basis label 566 6618 6619 6620 6621 ***** ccsd parameters ***** 6622 iprt = 0 6623 convi = 0.100E-07 6624 maxit = 20 6625 mxvec = 5 6626 memory 26211692 6627 Restarting from old vector in ./n2.t2 6628 6629 6630------------------------------------------------------------------------- 6631 iter correlation delta rms T2 Non-T2 Main 6632 energy energy error ampl ampl Block 6633 time time time 6634------------------------------------------------------------------------- 6635 g_st2 size: 1 MB 6636 mem. avail 199 MB 6637Memory based method: ST2 is allocated 6638 ST2 array is replicated 0.00s 6639 1 -0.3109248716 -3.109D-01 9.379D-03 0.20 0.00 0.16 6640 g_st2 size: 1 MB 6641 mem. avail 199 MB 6642Memory based method: ST2 is allocated 6643 ST2 array is replicated 0.00s 6644 2 -0.3110180824 -9.321D-05 4.069D-04 0.06 0.00 0.02 6645 g_st2 size: 1 MB 6646 mem. avail 199 MB 6647Memory based method: ST2 is allocated 6648 ST2 array is replicated 0.00s 6649 3 -0.3109317222 8.636D-05 3.202D-04 0.06 0.00 0.02 6650 g_st2 size: 1 MB 6651 mem. avail 199 MB 6652Memory based method: ST2 is allocated 6653 ST2 array is replicated 0.00s 6654 4 -0.3109255127 6.209D-06 6.177D-05 0.06 0.00 0.02 6655 g_st2 size: 1 MB 6656 mem. avail 199 MB 6657Memory based method: ST2 is allocated 6658 ST2 array is replicated 0.00s 6659 5 -0.3109162090 9.304D-06 9.180D-06 0.06 0.00 0.02 6660 g_st2 size: 1 MB 6661 mem. avail 199 MB 6662Memory based method: ST2 is allocated 6663 ST2 array is replicated 0.00s 6664 6 -0.3109151895 1.020D-06 8.692D-07 0.06 0.00 0.02 6665 g_st2 size: 1 MB 6666 mem. avail 199 MB 6667Memory based method: ST2 is allocated 6668 ST2 array is replicated 0.00s 6669 7 -0.3109149252 2.642D-07 6.807D-07 0.06 0.00 0.02 6670 g_st2 size: 1 MB 6671 mem. avail 199 MB 6672Memory based method: ST2 is allocated 6673 ST2 array is replicated 0.00s 6674 8 -0.3109148694 5.585D-08 5.515D-08 0.06 0.00 0.02 6675 g_st2 size: 1 MB 6676 mem. avail 199 MB 6677Memory based method: ST2 is allocated 6678 ST2 array is replicated 0.00s 6679 9 -0.3109148506 1.884D-08 7.653D-08 0.06 0.00 0.02 6680 g_st2 size: 1 MB 6681 mem. avail 199 MB 6682Memory based method: ST2 is allocated 6683 ST2 array is replicated 0.00s 6684 10 -0.3109148496 9.106D-10 1.107D-08 0.06 0.00 0.02 6685 g_st2 size: 1 MB 6686 mem. avail 199 MB 6687Memory based method: ST2 is allocated 6688 ST2 array is replicated 0.00s 6689 11 -0.3109148496 4.665D-11 1.976D-09 0.06 0.00 0.02 6690 *************converged************* 6691------------------------------------------------------------------------- 6692 6693 ----------- 6694 CCSD Energy 6695 ----------- 6696 Reference energy: -108.952957956091538 6697 CCSD corr. energy: -0.310914849600263 6698 Total CCSD energy: -109.263872805691804 6699 6700 6701 -------------------------------- 6702 Spin Component Scaled (SCS) CCSD 6703 -------------------------------- 6704 Same spin contribution: -0.066942261974013 6705 Same spin scaling factor: 1.130000000000000 6706 Opposite spin contribution: -0.243972587626250 6707 Opposite spin scaling fact.: 1.270000000000000 6708 SCS-CCSD correlation energy: -0.385489942315972 6709 Total SCS-CCSD energy: -109.338447898407523 6710 6711 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 6712 aoccsd 1 0.01 0.01 0.01 0.01 0.00 6713 iterdrv 1 0.03 0.03 0.03 0.03 0.00 6714 pampt 11 0.06 0.06 0.06 0.06 0.00 6715 t2pm 11 0.10 0.10 0.10 0.10 0.00 6716 sxy 11 0.02 0.02 0.02 0.02 0.00 6717 ints 3042 0.13 0.13 0.14 0.14 0.00 6718 f_write 78 0.00 0.00 0.00 0.00 0.00 6719 t2eri 429 0.08 0.08 0.08 0.08 0.00 6720 idx2 429 0.11 0.11 0.12 0.12 0.00 6721 idx34 11 0.01 0.01 0.01 0.01 0.00 6722 ht2pm 11 0.06 0.06 0.06 0.06 0.00 6723 itm 11 0.21 0.21 0.21 0.21 0.00 6724 pdiis 11 0.01 0.01 0.01 0.01 0.00 6725 r_read 390 0.00 0.00 0.00 0.00 0.00 6726 Total 0.83 0.83 0.83 0.83 0.00 6727 step -1 energy -109.26387281 6728 gradient -0.001522 6729 6730 6731 CCSD ENERGY GRADIENTS 6732 6733 atom coordinates gradient 6734 x y z x y z 6735 1 n 0.000000 0.000000 -1.051172 0.000000 0.000000 0.001076 6736 2 n 0.000000 0.000000 1.051172 0.000000 0.000000 -0.001076 6737 6738 6739 6740 Deleting state for ccsd with suffix numg 6741 ./n2.movecs 6742 6743 6744 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 6745 ---- ---------------- -------- -------- -------- -------- -------- -------- 6746@ 1 -109.26404214 -7.6D-04 0.00108 0.00108 0.00946 0.01639 16.6 6747 6748 6749 6750 6751 Z-matrix (autoz) 6752 -------- 6753 6754 Units are Angstrom for bonds and degrees for angles 6755 6756 Type Name I J K L M Value Gradient 6757 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 6758 1 Stretch 1 2 1.11251 -0.00108 6759 6760 NWChem SCF Module 6761 ----------------- 6762 6763 6764 6765 ao basis = "ao basis" 6766 functions = 28 6767 atoms = 2 6768 closed shells = 7 6769 open shells = 0 6770 charge = 0.00 6771 wavefunction = RHF 6772 input vectors = ./n2.movecs 6773 output vectors = ./n2.movecs 6774 use symmetry = T 6775 symmetry adapt = T 6776 lock orbitals = T 6777 6778 6779 Summary of "ao basis" -> "ao basis" (spherical) 6780 ------------------------------------------------------------------------------ 6781 Tag Description Shells Functions and Types 6782 ---------------- ------------------------------ ------ --------------------- 6783 n cc-pvdz 6 14 3s2p1d 6784 6785 6786 Symmetry analysis of basis 6787 -------------------------- 6788 6789 ag 7 6790 au 1 6791 b1g 1 6792 b1u 7 6793 b2g 3 6794 b2u 3 6795 b3g 3 6796 b3u 3 6797 6798 6799 Forming initial guess at 16.6s 6800 6801 6802 Loading old vectors from job with title : 6803 6804 6805 6806 6807 Symmetry analysis of molecular orbitals - initial 6808 ------------------------------------------------- 6809 6810 Numbering of irreducible representations: 6811 6812 1 ag 2 au 3 b1g 4 b1u 5 b2g 6813 6 b2u 7 b3g 8 b3u 6814 6815 Orbital symmetries: 6816 6817 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6818 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 6819 11 ag 12 b3u 13 b2u 14 ag 15 b2g 6820 16 b3g 17 b1u 6821 6822 6823 Starting SCF solution at 16.6s 6824 6825 6826 6827 ---------------------------------------------- 6828 Quadratically convergent ROHF 6829 6830 Convergence threshold : 1.000E-08 6831 Maximum no. of iterations : 30 6832 Final Fock-matrix accuracy: 1.000E-10 6833 ---------------------------------------------- 6834 6835 6836 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 6837 6838 6839 Integral file = ./n2.aoints.0 6840 Record size in doubles = 65536 No. of integs per rec = 43688 6841 Max. records in memory = 2 Max. records in file = 9140 6842 No. of bits per label = 8 No. of bits per value = 64 6843 6844 6845File balance: exchanges= 0 moved= 0 time= 0.0 6846 6847 6848 iter energy gnorm gmax time 6849 ----- ------------------- --------- --------- -------- 6850 1 -108.9513443700 1.28D-03 6.19D-04 15.3 6851 2 -108.9513444923 3.43D-07 2.13D-07 15.3 6852 3 -108.9513444923 1.49D-10 7.08D-11 15.3 6853 movecs_lock 7 5 6854 movecs_lock 5 7 6855 movecs_lock 9 8 6856 movecs_lock 8 9 6857 movecs_lock 13 12 6858 movecs_lock 12 13 6859 movecs_lock 16 15 6860 movecs_lock 15 16 6861 movecs_lock 22 21 6862 movecs_lock 21 22 6863 movecs_lock 27 26 6864 movecs_lock 26 27 6865 6866 6867 Final RHF results 6868 ------------------ 6869 6870 Total SCF energy = -108.951344492324 6871 One-electron energy = -193.607188941794 6872 Two-electron energy = 61.356772039912 6873 Nuclear repulsion energy = 23.299072409558 6874 6875 Time for solution = 0.3s 6876 6877 6878 6879 Symmetry analysis of molecular orbitals - final 6880 ----------------------------------------------- 6881 6882 Numbering of irreducible representations: 6883 6884 1 ag 2 au 3 b1g 4 b1u 5 b2g 6885 6 b2u 7 b3g 8 b3u 6886 6887 Orbital symmetries: 6888 6889 1 ag 2 b1u 3 ag 4 b1u 5 b3u 6890 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 6891 11 ag 12 b3u 13 b2u 14 ag 15 b2g 6892 16 b3g 17 b1u 6893 6894 Final eigenvalues 6895 ----------------- 6896 6897 1 6898 1 -15.6912 6899 2 -15.6881 6900 3 -1.4600 6901 4 -0.7790 6902 5 -0.6018 6903 6 -0.6018 6904 7 -0.6249 6905 8 0.1676 6906 9 0.1676 6907 10 0.5895 6908 11 0.8258 6909 12 0.8765 6910 13 0.8765 6911 14 0.9905 6912 15 1.0476 6913 16 1.0476 6914 17 1.1213 6915 6916 ROHF Final Molecular Orbital Analysis 6917 ------------------------------------- 6918 6919 Vector 2 Occ=2.000000D+00 E=-1.568812D+01 Symmetry=b1u 6920 MO Center= 5.7D-24, -8.4D-24, 3.0D-17, r^2= 3.3D-01 6921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6922 ----- ------------ --------------- ----- ------------ --------------- 6923 1 0.708306 1 N s 15 -0.708306 2 N s 6924 6925 Vector 3 Occ=2.000000D+00 E=-1.460012D+00 Symmetry=ag 6926 MO Center= -8.6D-21, -2.0D-20, -2.6D-18, r^2= 4.5D-01 6927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6928 ----- ------------ --------------- ----- ------------ --------------- 6929 2 0.334354 1 N s 16 0.334354 2 N s 6930 6 0.214200 1 N pz 20 -0.214200 2 N pz 6931 3 0.197972 1 N s 17 0.197972 2 N s 6932 6933 Vector 4 Occ=2.000000D+00 E=-7.790180D-01 Symmetry=b1u 6934 MO Center= 3.1D-21, -1.0D-20, -2.2D-19, r^2= 1.3D+00 6935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6936 ----- ------------ --------------- ----- ------------ --------------- 6937 3 0.422426 1 N s 17 -0.422426 2 N s 6938 2 0.329782 1 N s 16 -0.329782 2 N s 6939 6 -0.212946 1 N pz 20 -0.212946 2 N pz 6940 6941 Vector 5 Occ=2.000000D+00 E=-6.017754D-01 Symmetry=b3u 6942 MO Center= -1.4D-18, -1.4D-30, -5.6D-17, r^2= 9.2D-01 6943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6944 ----- ------------ --------------- ----- ------------ --------------- 6945 4 0.425277 1 N px 18 0.425277 2 N px 6946 7 0.260285 1 N px 21 0.260285 2 N px 6947 6948 Vector 6 Occ=2.000000D+00 E=-6.017754D-01 Symmetry=b2u 6949 MO Center= -5.2D-31, -3.8D-18, 8.7D-18, r^2= 9.2D-01 6950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6951 ----- ------------ --------------- ----- ------------ --------------- 6952 5 0.425277 1 N py 19 0.425277 2 N py 6953 8 0.260285 1 N py 22 0.260285 2 N py 6954 6955 Vector 7 Occ=2.000000D+00 E=-6.248847D-01 Symmetry=ag 6956 MO Center= 3.8D-20, 8.7D-20, -4.7D-17, r^2= 1.3D+00 6957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6958 ----- ------------ --------------- ----- ------------ --------------- 6959 6 0.454624 1 N pz 20 -0.454624 2 N pz 6960 3 -0.327357 1 N s 17 -0.327357 2 N s 6961 9 0.215088 1 N pz 23 -0.215088 2 N pz 6962 6963 Vector 8 Occ=0.000000D+00 E= 1.676482D-01 Symmetry=b2g 6964 MO Center= 2.9D-19, -3.2D-33, -3.6D-17, r^2= 1.4D+00 6965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6966 ----- ------------ --------------- ----- ------------ --------------- 6967 7 0.664542 1 N px 21 -0.664542 2 N px 6968 4 0.429567 1 N px 18 -0.429567 2 N px 6969 6970 Vector 9 Occ=0.000000D+00 E= 1.676482D-01 Symmetry=b3g 6971 MO Center= 8.9D-34, -1.4D-18, -1.0D-16, r^2= 1.4D+00 6972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6973 ----- ------------ --------------- ----- ------------ --------------- 6974 8 0.664542 1 N py 22 -0.664542 2 N py 6975 5 0.429567 1 N py 19 -0.429567 2 N py 6976 6977 Vector 10 Occ=0.000000D+00 E= 5.895391D-01 Symmetry=b1u 6978 MO Center= 3.4D-20, -7.5D-20, -3.3D-16, r^2= 3.2D+00 6979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6980 ----- ------------ --------------- ----- ------------ --------------- 6981 3 3.757696 1 N s 17 -3.757696 2 N s 6982 9 2.561373 1 N pz 23 2.561373 2 N pz 6983 2 0.170623 1 N s 16 -0.170623 2 N s 6984 6985 Vector 11 Occ=0.000000D+00 E= 8.257753D-01 Symmetry=ag 6986 MO Center= 2.1D-18, 4.9D-18, -4.7D-16, r^2= 2.2D+00 6987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6988 ----- ------------ --------------- ----- ------------ --------------- 6989 9 0.935453 1 N pz 23 -0.935453 2 N pz 6990 6 -0.467180 1 N pz 20 0.467180 2 N pz 6991 2 -0.296220 1 N s 16 -0.296220 2 N s 6992 1 -0.155124 1 N s 15 -0.155124 2 N s 6993 6994 Vector 12 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b3u 6995 MO Center= 1.8D-21, -5.9D-32, 1.2D-17, r^2= 1.8D+00 6996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6997 ----- ------------ --------------- ----- ------------ --------------- 6998 4 0.647061 1 N px 18 0.647061 2 N px 6999 7 -0.620410 1 N px 21 -0.620410 2 N px 7000 7001 Vector 13 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b2u 7002 MO Center= -6.7D-32, 2.7D-18, 3.1D-17, r^2= 1.8D+00 7003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7004 ----- ------------ --------------- ----- ------------ --------------- 7005 5 0.647061 1 N py 19 0.647061 2 N py 7006 8 -0.620410 1 N py 22 -0.620410 2 N py 7007 7008 Vector 14 Occ=0.000000D+00 E= 9.904882D-01 Symmetry=ag 7009 MO Center= -6.7D-19, -3.8D-18, -6.7D-16, r^2= 1.8D+00 7010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7011 ----- ------------ --------------- ----- ------------ --------------- 7012 2 1.040211 1 N s 16 1.040211 2 N s 7013 3 -0.935555 1 N s 17 -0.935555 2 N s 7014 1 0.427786 1 N s 15 0.427786 2 N s 7015 6 -0.263559 1 N pz 20 0.263559 2 N pz 7016 9 0.180009 1 N pz 23 -0.180009 2 N pz 7017 7018 Vector 15 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b2g 7019 MO Center= 5.5D-24, -1.5D-45, -5.0D-17, r^2= 2.0D+00 7020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7021 ----- ------------ --------------- ----- ------------ --------------- 7022 7 1.147718 1 N px 21 -1.147718 2 N px 7023 4 -0.731473 1 N px 18 0.731473 2 N px 7024 7025 Vector 16 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b3g 7026 MO Center= 8.0D-37, -3.3D-21, 2.3D-17, r^2= 2.0D+00 7027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7028 ----- ------------ --------------- ----- ------------ --------------- 7029 8 1.147718 1 N py 22 -1.147718 2 N py 7030 5 -0.731473 1 N py 19 0.731473 2 N py 7031 7032 Vector 17 Occ=0.000000D+00 E= 1.121292D+00 Symmetry=b1u 7033 MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 7034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7035 ----- ------------ --------------- ----- ------------ --------------- 7036 6 0.761050 1 N pz 20 0.761050 2 N pz 7037 3 0.424260 1 N s 17 -0.424260 2 N s 7038 9 -0.306119 1 N pz 23 -0.306119 2 N pz 7039 12 -0.226303 1 N d 0 26 0.226303 2 N d 0 7040 2 -0.197886 1 N s 16 0.197886 2 N s 7041 7042 7043 center of mass 7044 -------------- 7045 x = 0.00000000 y = 0.00000000 z = 0.00000000 7046 7047 moments of inertia (a.u.) 7048 ------------------ 7049 30.967643734246 0.000000000000 0.000000000000 7050 0.000000000000 30.967643734246 0.000000000000 7051 0.000000000000 0.000000000000 0.000000000000 7052 7053 Mulliken analysis of the total density 7054 -------------------------------------- 7055 7056 Atom Charge Shell Charges 7057 ----------- ------ ------------------------------------------------------- 7058 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 7059 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 7060 7061 Multipole analysis of the density wrt the origin 7062 ------------------------------------------------ 7063 7064 L x y z total open nuclear 7065 - - - - ----- ---- ------- 7066 0 0 0 0 -0.000000 0.000000 14.000000 7067 7068 1 1 0 0 0.000000 0.000000 0.000000 7069 1 0 1 0 0.000000 0.000000 0.000000 7070 1 0 0 1 -0.000000 0.000000 0.000000 7071 7072 2 2 0 0 -7.578706 0.000000 0.000000 7073 2 1 1 0 0.000000 0.000000 0.000000 7074 2 1 0 1 0.000000 0.000000 0.000000 7075 2 0 2 0 -7.578706 0.000000 0.000000 7076 2 0 1 1 0.000000 0.000000 0.000000 7077 2 0 0 2 -8.677788 0.000000 15.480427 7078 7079 7080 Parallel integral file used 2 records with 0 large values 7081 7082 7083 7084 Four-Index Transformation 7085 ------------------------- 7086 Number of basis functions: 28 7087 Number of shells: 12 7088 Number of occupied orbitals: 7 7089 Number of occ. correlated orbitals: 5 7090 Block length: 16 7091 Superscript MO index range: 3 - 7 7092 Subscript MO index range: 3 - 28 7093 MO coefficients read from: ./n2.movecs 7094 Number of operator matrices in core: 30 7095 Half-transformed integrals produced 7096 7097 Pass: 1 Index range: 3 - 7 Time: 0.13 7098 ------------------------------------------ 7099 MP2 Energy (coupled cluster initial guess) 7100 ------------------------------------------ 7101 Reference energy: -108.951344492323841 7102 MP2 Corr. energy: -0.310933466760931 7103 Total MP2 energy: -109.262277959084770 7104 7105 7106 **************************************************************************** 7107 the segmented parallel ccsd program: 2 nodes 7108 **************************************************************************** 7109 7110 7111 7112 7113 level of theory ccsd 7114 number of core 2 7115 number of occupied 5 7116 number of virtual 21 7117 number of deleted 0 7118 total functions 28 7119 number of shells 12 7120 basis label 566 7121 7122 7123 7124 ***** ccsd parameters ***** 7125 iprt = 0 7126 convi = 0.100E-07 7127 maxit = 20 7128 mxvec = 5 7129 memory 26211876 7130 Restarting from old vector in ./n2.t2 7131 7132 7133------------------------------------------------------------------------- 7134 iter correlation delta rms T2 Non-T2 Main 7135 energy energy error ampl ampl Block 7136 time time time 7137------------------------------------------------------------------------- 7138 g_st2 size: 1 MB 7139 mem. avail 199 MB 7140Memory based method: ST2 is allocated 7141 ST2 array is replicated 0.00s 7142 1 -0.3126975396 -3.127D-01 4.947D-04 0.20 0.00 0.16 7143 g_st2 size: 1 MB 7144 mem. avail 199 MB 7145Memory based method: ST2 is allocated 7146 ST2 array is replicated 0.00s 7147 2 -0.3126922383 5.301D-06 2.074D-05 0.06 0.00 0.02 7148 g_st2 size: 1 MB 7149 mem. avail 199 MB 7150Memory based method: ST2 is allocated 7151 ST2 array is replicated 0.00s 7152 3 -0.3126969804 -4.742D-06 1.772D-05 0.06 0.00 0.02 7153 g_st2 size: 1 MB 7154 mem. avail 199 MB 7155Memory based method: ST2 is allocated 7156 ST2 array is replicated 0.00s 7157 4 -0.3126972842 -3.037D-07 3.369D-06 0.06 0.00 0.02 7158 g_st2 size: 1 MB 7159 mem. avail 199 MB 7160Memory based method: ST2 is allocated 7161 ST2 array is replicated 0.00s 7162 5 -0.3126977964 -5.122D-07 4.840D-07 0.06 0.00 0.02 7163 g_st2 size: 1 MB 7164 mem. avail 199 MB 7165Memory based method: ST2 is allocated 7166 ST2 array is replicated 0.00s 7167 6 -0.3126978533 -5.694D-08 6.258D-08 0.06 0.00 0.02 7168 g_st2 size: 1 MB 7169 mem. avail 199 MB 7170Memory based method: ST2 is allocated 7171 ST2 array is replicated 0.00s 7172 7 -0.3126978677 -1.441D-08 3.766D-08 0.06 0.00 0.02 7173 g_st2 size: 1 MB 7174 mem. avail 199 MB 7175Memory based method: ST2 is allocated 7176 ST2 array is replicated 0.00s 7177 8 -0.3126978709 -3.135D-09 4.653D-09 0.06 0.00 0.02 7178 *************converged************* 7179------------------------------------------------------------------------- 7180 7181 ----------- 7182 CCSD Energy 7183 ----------- 7184 Reference energy: -108.951344492323841 7185 CCSD corr. energy: -0.312697870878064 7186 Total CCSD energy: -109.264042363201909 7187 7188 7189 -------------------------------- 7190 Spin Component Scaled (SCS) CCSD 7191 -------------------------------- 7192 Same spin contribution: -0.067203342495847 7193 Same spin scaling factor: 1.130000000000000 7194 Opposite spin contribution: -0.245494528382217 7195 Opposite spin scaling fact.: 1.270000000000000 7196 SCS-CCSD correlation energy: -0.387717828065723 7197 Total SCS-CCSD energy: -109.339062320389559 7198 7199 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 7200 aoccsd 1 0.01 0.01 0.01 0.01 0.00 7201 iterdrv 1 0.02 0.02 0.02 0.02 0.00 7202 pampt 8 0.04 0.04 0.04 0.04 0.00 7203 t2pm 8 0.07 0.07 0.07 0.07 0.00 7204 sxy 8 0.02 0.01 0.02 0.02 0.00 7205 ints 3042 0.13 0.13 0.14 0.14 0.00 7206 f_write 78 0.00 0.00 0.00 0.00 0.00 7207 t2eri 312 0.06 0.05 0.06 0.06 0.00 7208 idx2 312 0.08 0.08 0.08 0.08 0.00 7209 idx34 8 0.00 0.00 0.00 0.00 0.00 7210 ht2pm 8 0.04 0.04 0.04 0.04 0.00 7211 itm 8 0.15 0.15 0.15 0.15 0.00 7212 pdiis 8 0.01 0.01 0.01 0.01 0.00 7213 r_read 273 0.00 0.00 0.00 0.00 0.00 7214 Total 0.65 0.65 0.65 0.65 0.00 7215 Line search: 7216 step= 1.00 grad=-8.0D-07 hess= 5.7D-07 energy= -109.264042 mode=downhill 7217 new step= 0.70 predicted energy= -109.264042 7218 7219 -------- 7220 Step 2 7221 -------- 7222 7223 7224 Geometry "geometry" -> "geometry" 7225 --------------------------------- 7226 7227 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7228 7229 No. Tag Charge X Y Z 7230 ---- ---------------- ---------- -------------- -------------- -------------- 7231 1 n 7.0000 0.00000000 0.00000000 -0.55639386 7232 2 n 7.0000 0.00000000 0.00000000 0.55639386 7233 7234 Atomic Mass 7235 ----------- 7236 7237 n 14.003070 7238 7239 7240 Effective nuclear repulsion energy (a.u.) 23.3015560321 7241 7242 Nuclear Dipole moment (a.u.) 7243 ---------------------------- 7244 X Y Z 7245 ---------------- ---------------- ---------------- 7246 0.0000000000 0.0000000000 0.0000000000 7247 7248 Symmetry information 7249 -------------------- 7250 7251 Group name D2h 7252 Group number 26 7253 Group order 8 7254 No. of unique centers 1 7255 7256 Symmetry unique atoms 7257 7258 1 7259 7260 NWChem Numerical Gradients Module 7261 --------------------------------- 7262 7263 7264 No. of totally-symmetric internal modes = 1 7265 7266 NWChem SCF Module 7267 ----------------- 7268 7269 7270 7271 ao basis = "ao basis" 7272 functions = 28 7273 atoms = 2 7274 closed shells = 7 7275 open shells = 0 7276 charge = 0.00 7277 wavefunction = RHF 7278 input vectors = ./n2.movecs 7279 output vectors = ./n2.movecs 7280 use symmetry = T 7281 symmetry adapt = T 7282 lock orbitals = T 7283 7284 7285 Summary of "ao basis" -> "ao basis" (spherical) 7286 ------------------------------------------------------------------------------ 7287 Tag Description Shells Functions and Types 7288 ---------------- ------------------------------ ------ --------------------- 7289 n cc-pvdz 6 14 3s2p1d 7290 7291 7292 Symmetry analysis of basis 7293 -------------------------- 7294 7295 ag 7 7296 au 1 7297 b1g 1 7298 b1u 7 7299 b2g 3 7300 b2u 3 7301 b3g 3 7302 b3u 3 7303 7304 7305 Forming initial guess at 17.8s 7306 7307 7308 Loading old vectors from job with title : 7309 7310 7311 7312 7313 Symmetry analysis of molecular orbitals - initial 7314 ------------------------------------------------- 7315 7316 Numbering of irreducible representations: 7317 7318 1 ag 2 au 3 b1g 4 b1u 5 b2g 7319 6 b2u 7 b3g 8 b3u 7320 7321 Orbital symmetries: 7322 7323 1 ag 2 b1u 3 ag 4 b1u 5 b3u 7324 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 7325 11 ag 12 b3u 13 b2u 14 ag 15 b2g 7326 16 b3g 17 b1u 7327 7328 7329 Starting SCF solution at 17.8s 7330 7331 7332 7333 ---------------------------------------------- 7334 Quadratically convergent ROHF 7335 7336 Convergence threshold : 1.000E-08 7337 Maximum no. of iterations : 30 7338 Final Fock-matrix accuracy: 1.000E-10 7339 ---------------------------------------------- 7340 7341 7342 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 7343 7344 7345 Integral file = ./n2.aoints.0 7346 Record size in doubles = 65536 No. of integs per rec = 43688 7347 Max. records in memory = 2 Max. records in file = 9140 7348 No. of bits per label = 8 No. of bits per value = 64 7349 7350 7351File balance: exchanges= 0 moved= 0 time= 0.0 7352 7353 7354 iter energy gnorm gmax time 7355 ----- ------------------- --------- --------- -------- 7356 1 -108.9513714177 3.87D-04 1.86D-04 16.4 7357 2 -108.9513714288 1.02D-07 5.91D-08 16.4 7358 3 -108.9513714288 2.35D-10 1.22D-10 16.4 7359 movecs_lock 6 5 7360 movecs_lock 7 6 7361 movecs_lock 5 7 7362 movecs_lock 16 15 7363 movecs_lock 15 16 7364 movecs_lock 27 26 7365 movecs_lock 26 27 7366 7367 7368 Final RHF results 7369 ------------------ 7370 7371 Total SCF energy = -108.951371428800 7372 One-electron energy = -193.612048331229 7373 Two-electron energy = 61.359120870313 7374 Nuclear repulsion energy = 23.301556032115 7375 7376 Time for solution = 0.3s 7377 7378 7379 7380 Symmetry analysis of molecular orbitals - final 7381 ----------------------------------------------- 7382 7383 Numbering of irreducible representations: 7384 7385 1 ag 2 au 3 b1g 4 b1u 5 b2g 7386 6 b2u 7 b3g 8 b3u 7387 7388 Orbital symmetries: 7389 7390 1 ag 2 b1u 3 ag 4 b1u 5 b3u 7391 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 7392 11 ag 12 b3u 13 b2u 14 ag 15 b2g 7393 16 b3g 17 b1u 7394 7395 Final eigenvalues 7396 ----------------- 7397 7398 1 7399 1 -15.6912 7400 2 -15.6881 7401 3 -1.4601 7402 4 -0.7790 7403 5 -0.6018 7404 6 -0.6018 7405 7 -0.6249 7406 8 0.1677 7407 9 0.1677 7408 10 0.5896 7409 11 0.8257 7410 12 0.8764 7411 13 0.8764 7412 14 0.9905 7413 15 1.0476 7414 16 1.0476 7415 17 1.1215 7416 7417 ROHF Final Molecular Orbital Analysis 7418 ------------------------------------- 7419 7420 Vector 2 Occ=2.000000D+00 E=-1.568808D+01 Symmetry=b1u 7421 MO Center= 5.5D-24, -8.0D-24, -3.4D-17, r^2= 3.3D-01 7422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7423 ----- ------------ --------------- ----- ------------ --------------- 7424 1 0.708307 1 N s 15 -0.708307 2 N s 7425 7426 Vector 3 Occ=2.000000D+00 E=-1.460099D+00 Symmetry=ag 7427 MO Center= -8.7D-21, -2.0D-20, 3.0D-18, r^2= 4.5D-01 7428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7429 ----- ------------ --------------- ----- ------------ --------------- 7430 2 0.334352 1 N s 16 0.334352 2 N s 7431 6 0.214228 1 N pz 20 -0.214228 2 N pz 7432 3 0.197941 1 N s 17 0.197941 2 N s 7433 7434 Vector 4 Occ=2.000000D+00 E=-7.789799D-01 Symmetry=b1u 7435 MO Center= 3.1D-21, -1.0D-20, -1.3D-16, r^2= 1.3D+00 7436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7437 ----- ------------ --------------- ----- ------------ --------------- 7438 3 0.422422 1 N s 17 -0.422422 2 N s 7439 2 0.329764 1 N s 16 -0.329764 2 N s 7440 6 -0.212970 1 N pz 20 -0.212970 2 N pz 7441 7442 Vector 5 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b3u 7443 MO Center= -1.4D-18, -1.4D-30, -1.4D-17, r^2= 9.2D-01 7444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7445 ----- ------------ --------------- ----- ------------ --------------- 7446 4 0.425286 1 N px 18 0.425286 2 N px 7447 7 0.260259 1 N px 21 0.260259 2 N px 7448 7449 Vector 6 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b2u 7450 MO Center= -5.2D-31, -3.8D-18, 1.0D-17, r^2= 9.2D-01 7451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7452 ----- ------------ --------------- ----- ------------ --------------- 7453 5 0.425286 1 N py 19 0.425286 2 N py 7454 8 0.260259 1 N py 22 0.260259 2 N py 7455 7456 Vector 7 Occ=2.000000D+00 E=-6.248954D-01 Symmetry=ag 7457 MO Center= 3.8D-20, 8.7D-20, 1.1D-16, r^2= 1.3D+00 7458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7459 ----- ------------ --------------- ----- ------------ --------------- 7460 6 0.454621 1 N pz 20 -0.454621 2 N pz 7461 3 -0.327383 1 N s 17 -0.327383 2 N s 7462 9 0.215074 1 N pz 23 -0.215074 2 N pz 7463 7464 Vector 8 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b2g 7465 MO Center= 2.9D-19, -3.2D-33, 6.7D-17, r^2= 1.4D+00 7466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7467 ----- ------------ --------------- ----- ------------ --------------- 7468 7 0.664640 1 N px 21 -0.664640 2 N px 7469 4 0.429553 1 N px 18 -0.429553 2 N px 7470 7471 Vector 9 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b3g 7472 MO Center= 8.9D-34, -1.4D-18, 4.9D-17, r^2= 1.4D+00 7473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7474 ----- ------------ --------------- ----- ------------ --------------- 7475 8 0.664640 1 N py 22 -0.664640 2 N py 7476 5 0.429553 1 N py 19 -0.429553 2 N py 7477 7478 Vector 10 Occ=0.000000D+00 E= 5.895809D-01 Symmetry=b1u 7479 MO Center= 3.5D-20, -7.6D-20, 3.6D-16, r^2= 3.2D+00 7480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7481 ----- ------------ --------------- ----- ------------ --------------- 7482 3 3.759120 1 N s 17 -3.759120 2 N s 7483 9 2.561940 1 N pz 23 2.561940 2 N pz 7484 2 0.170607 1 N s 16 -0.170607 2 N s 7485 7486 Vector 11 Occ=0.000000D+00 E= 8.257307D-01 Symmetry=ag 7487 MO Center= 2.1D-18, 4.9D-18, 9.7D-16, r^2= 2.2D+00 7488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7489 ----- ------------ --------------- ----- ------------ --------------- 7490 9 0.935534 1 N pz 23 -0.935534 2 N pz 7491 6 -0.467124 1 N pz 20 0.467124 2 N pz 7492 2 -0.296267 1 N s 16 -0.296267 2 N s 7493 1 -0.155146 1 N s 15 -0.155146 2 N s 7494 7495 Vector 12 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b3u 7496 MO Center= 1.8D-21, -6.0D-32, -3.5D-17, r^2= 1.8D+00 7497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7498 ----- ------------ --------------- ----- ------------ --------------- 7499 4 0.647024 1 N px 18 0.647024 2 N px 7500 7 -0.620406 1 N px 21 -0.620406 2 N px 7501 7502 Vector 13 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b2u 7503 MO Center= -6.7D-32, 2.7D-18, 2.5D-17, r^2= 1.8D+00 7504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7505 ----- ------------ --------------- ----- ------------ --------------- 7506 5 0.647024 1 N py 19 0.647024 2 N py 7507 8 -0.620406 1 N py 22 -0.620406 2 N py 7508 7509 Vector 14 Occ=0.000000D+00 E= 9.905014D-01 Symmetry=ag 7510 MO Center= -6.7D-19, -3.8D-18, 2.4D-16, r^2= 1.8D+00 7511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7512 ----- ------------ --------------- ----- ------------ --------------- 7513 2 1.040197 1 N s 16 1.040197 2 N s 7514 3 -0.935539 1 N s 17 -0.935539 2 N s 7515 1 0.427780 1 N s 15 0.427780 2 N s 7516 6 -0.263604 1 N pz 20 0.263604 2 N pz 7517 9 0.180024 1 N pz 23 -0.180024 2 N pz 7518 7519 Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g 7520 MO Center= 5.6D-24, -1.6D-45, 9.5D-18, r^2= 2.0D+00 7521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7522 ----- ------------ --------------- ----- ------------ --------------- 7523 7 1.147792 1 N px 21 -1.147792 2 N px 7524 4 -0.731483 1 N px 18 0.731483 2 N px 7525 7526 Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g 7527 MO Center= 5.6D-37, -2.3D-21, 1.7D-17, r^2= 2.0D+00 7528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7529 ----- ------------ --------------- ----- ------------ --------------- 7530 8 1.147792 1 N py 22 -1.147792 2 N py 7531 5 -0.731483 1 N py 19 0.731483 2 N py 7532 7533 Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u 7534 MO Center= 4.5D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 7535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7536 ----- ------------ --------------- ----- ------------ --------------- 7537 6 0.761012 1 N pz 20 0.761012 2 N pz 7538 3 0.425921 1 N s 17 -0.425921 2 N s 7539 9 -0.305217 1 N pz 23 -0.305217 2 N pz 7540 12 -0.226337 1 N d 0 26 0.226337 2 N d 0 7541 2 -0.198095 1 N s 16 0.198095 2 N s 7542 7543 7544 center of mass 7545 -------------- 7546 x = 0.00000000 y = 0.00000000 z = 0.00000000 7547 7548 moments of inertia (a.u.) 7549 ------------------ 7550 30.961042643782 0.000000000000 0.000000000000 7551 0.000000000000 30.961042643782 0.000000000000 7552 0.000000000000 0.000000000000 0.000000000000 7553 7554 Mulliken analysis of the total density 7555 -------------------------------------- 7556 7557 Atom Charge Shell Charges 7558 ----------- ------ ------------------------------------------------------- 7559 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 7560 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 7561 7562 Multipole analysis of the density wrt the origin 7563 ------------------------------------------------ 7564 7565 L x y z total open nuclear 7566 - - - - ----- ---- ------- 7567 0 0 0 0 -0.000000 0.000000 14.000000 7568 7569 1 1 0 0 0.000000 0.000000 0.000000 7570 1 0 1 0 0.000000 0.000000 0.000000 7571 1 0 0 1 -0.000000 0.000000 0.000000 7572 7573 2 2 0 0 -7.578403 0.000000 0.000000 7574 2 1 1 0 0.000000 0.000000 0.000000 7575 2 1 0 1 0.000000 0.000000 0.000000 7576 2 0 2 0 -7.578403 0.000000 0.000000 7577 2 0 1 1 0.000000 0.000000 0.000000 7578 2 0 0 2 -8.677707 0.000000 15.477127 7579 7580 7581 Parallel integral file used 2 records with 0 large values 7582 7583 7584 7585 Four-Index Transformation 7586 ------------------------- 7587 Number of basis functions: 28 7588 Number of shells: 12 7589 Number of occupied orbitals: 7 7590 Number of occ. correlated orbitals: 5 7591 Block length: 16 7592 Superscript MO index range: 3 - 7 7593 Subscript MO index range: 3 - 28 7594 MO coefficients read from: ./n2.movecs 7595 Number of operator matrices in core: 30 7596 Half-transformed integrals produced 7597 7598 Pass: 1 Index range: 3 - 7 Time: 0.13 7599 ------------------------------------------ 7600 MP2 Energy (coupled cluster initial guess) 7601 ------------------------------------------ 7602 Reference energy: -108.951371428800371 7603 MP2 Corr. energy: -0.310896854294748 7604 Total MP2 energy: -109.262268283095125 7605 7606 7607 **************************************************************************** 7608 the segmented parallel ccsd program: 2 nodes 7609 **************************************************************************** 7610 7611 7612 7613 7614 level of theory ccsd 7615 number of core 2 7616 number of occupied 5 7617 number of virtual 21 7618 number of deleted 0 7619 total functions 28 7620 number of shells 12 7621 basis label 566 7622 7623 7624 7625 ***** ccsd parameters ***** 7626 iprt = 0 7627 convi = 0.100E-07 7628 maxit = 20 7629 mxvec = 5 7630 memory 26211692 7631 Restarting from old vector in ./n2.t2 7632 7633 7634------------------------------------------------------------------------- 7635 iter correlation delta rms T2 Non-T2 Main 7636 energy energy error ampl ampl Block 7637 time time time 7638------------------------------------------------------------------------- 7639 g_st2 size: 1 MB 7640 mem. avail 199 MB 7641Memory based method: ST2 is allocated 7642 ST2 array is replicated 0.00s 7643 1 -0.3126710583 -3.127D-01 1.492D-04 0.20 0.00 0.16 7644 g_st2 size: 1 MB 7645 mem. avail 199 MB 7646Memory based method: ST2 is allocated 7647 ST2 array is replicated 0.00s 7648 2 -0.3126726533 -1.595D-06 6.254D-06 0.06 0.00 0.02 7649 g_st2 size: 1 MB 7650 mem. avail 199 MB 7651Memory based method: ST2 is allocated 7652 ST2 array is replicated 0.00s 7653 3 -0.3126712251 1.428D-06 5.335D-06 0.06 0.00 0.02 7654 g_st2 size: 1 MB 7655 mem. avail 199 MB 7656Memory based method: ST2 is allocated 7657 ST2 array is replicated 0.00s 7658 4 -0.3126711332 9.183D-08 1.015D-06 0.06 0.00 0.02 7659 g_st2 size: 1 MB 7660 mem. avail 199 MB 7661Memory based method: ST2 is allocated 7662 ST2 array is replicated 0.00s 7663 5 -0.3126709789 1.544D-07 1.453D-07 0.06 0.00 0.02 7664 g_st2 size: 1 MB 7665 mem. avail 199 MB 7666Memory based method: ST2 is allocated 7667 ST2 array is replicated 0.00s 7668 6 -0.3126709617 1.714D-08 1.915D-08 0.06 0.00 0.02 7669 g_st2 size: 1 MB 7670 mem. avail 199 MB 7671Memory based method: ST2 is allocated 7672 ST2 array is replicated 0.00s 7673 7 -0.3126709574 4.345D-09 1.131D-08 0.06 0.00 0.02 7674 g_st2 size: 1 MB 7675 mem. avail 199 MB 7676Memory based method: ST2 is allocated 7677 ST2 array is replicated 0.00s 7678 8 -0.3126709564 9.451D-10 1.397D-09 0.06 0.00 0.02 7679 *************converged************* 7680------------------------------------------------------------------------- 7681 7682 ----------- 7683 CCSD Energy 7684 ----------- 7685 Reference energy: -108.951371428800371 7686 CCSD corr. energy: -0.312670956434217 7687 Total CCSD energy: -109.264042385234589 7688 7689 7690 -------------------------------- 7691 Spin Component Scaled (SCS) CCSD 7692 -------------------------------- 7693 Same spin contribution: -0.067199425505105 7694 Same spin scaling factor: 1.130000000000000 7695 Opposite spin contribution: -0.245471530929112 7696 Opposite spin scaling fact.: 1.270000000000000 7697 SCS-CCSD correlation energy: -0.387684195100740 7698 Total SCS-CCSD energy: -109.339055623901118 7699 7700 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 7701 aoccsd 1 0.01 0.01 0.01 0.01 0.00 7702 iterdrv 1 0.02 0.02 0.02 0.02 0.00 7703 pampt 8 0.04 0.04 0.04 0.04 0.00 7704 t2pm 8 0.07 0.07 0.07 0.07 0.00 7705 sxy 8 0.02 0.01 0.01 0.02 0.00 7706 ints 3042 0.13 0.13 0.14 0.14 0.00 7707 f_write 78 0.00 0.00 0.00 0.00 0.00 7708 t2eri 312 0.06 0.06 0.06 0.06 0.00 7709 idx2 312 0.09 0.09 0.09 0.09 0.00 7710 idx34 8 0.00 0.00 0.00 0.00 0.00 7711 ht2pm 8 0.04 0.04 0.04 0.04 0.00 7712 itm 8 0.15 0.15 0.15 0.15 0.00 7713 pdiis 8 0.01 0.01 0.01 0.01 0.00 7714 r_read 273 0.00 0.00 0.00 0.00 0.00 7715 Total 0.65 0.65 0.65 0.65 0.00 7716 Reference energy -109.26404239 7717 7718 7719 Saving state for ccsd with suffix numg 7720 ./n2.movecs 7721 ./n2.t2 7722 7723 Finite difference step 1.00000D-02 7724 Use five point formula F 7725 7726 NWChem SCF Module 7727 ----------------- 7728 7729 7730 7731 ao basis = "ao basis" 7732 functions = 28 7733 atoms = 2 7734 closed shells = 7 7735 open shells = 0 7736 charge = 0.00 7737 wavefunction = RHF 7738 input vectors = ./n2.movecs 7739 output vectors = ./n2.movecs 7740 use symmetry = T 7741 symmetry adapt = T 7742 lock orbitals = T 7743 7744 7745 Summary of "ao basis" -> "ao basis" (spherical) 7746 ------------------------------------------------------------------------------ 7747 Tag Description Shells Functions and Types 7748 ---------------- ------------------------------ ------ --------------------- 7749 n cc-pvdz 6 14 3s2p1d 7750 7751 7752 Symmetry analysis of basis 7753 -------------------------- 7754 7755 ag 7 7756 au 1 7757 b1g 1 7758 b1u 7 7759 b2g 3 7760 b2u 3 7761 b3g 3 7762 b3u 3 7763 7764 7765 Forming initial guess at 19.0s 7766 7767 7768 Loading old vectors from job with title : 7769 7770 7771 7772 7773 Symmetry analysis of molecular orbitals - initial 7774 ------------------------------------------------- 7775 7776 Numbering of irreducible representations: 7777 7778 1 ag 2 au 3 b1g 4 b1u 5 b2g 7779 6 b2u 7 b3g 8 b3u 7780 7781 Orbital symmetries: 7782 7783 1 ag 2 b1u 3 ag 4 b1u 5 b3u 7784 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 7785 11 ag 12 b3u 13 b2u 14 ag 15 b2g 7786 16 b3g 17 b1u 7787 7788 7789 Starting SCF solution at 19.0s 7790 7791 7792 7793 ---------------------------------------------- 7794 Quadratically convergent ROHF 7795 7796 Convergence threshold : 1.000E-08 7797 Maximum no. of iterations : 30 7798 Final Fock-matrix accuracy: 1.000E-10 7799 ---------------------------------------------- 7800 7801 7802 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 7803 7804 7805 Integral file = ./n2.aoints.0 7806 Record size in doubles = 65536 No. of integs per rec = 43688 7807 Max. records in memory = 2 Max. records in file = 9140 7808 No. of bits per label = 8 No. of bits per value = 64 7809 7810 7811File balance: exchanges= 0 moved= 0 time= 0.0 7812 7813 7814 iter energy gnorm gmax time 7815 ----- ------------------- --------- --------- -------- 7816 1 -108.9494755358 2.43D-02 1.17D-02 17.4 7817 2 -108.9495194776 4.80D-04 2.07D-04 17.5 7818 3 -108.9495194899 2.08D-07 8.62D-08 17.5 7819 4 -108.9495194899 8.08D-10 3.44D-10 17.5 7820 movecs_lock 7 5 7821 movecs_lock 5 7 7822 movecs_lock 9 8 7823 movecs_lock 8 9 7824 movecs_lock 22 21 7825 movecs_lock 21 22 7826 7827 7828 Final RHF results 7829 ------------------ 7830 7831 Total SCF energy = -108.949519489918 7832 One-electron energy = -193.307175611855 7833 Two-electron energy = 61.211760379279 7834 Nuclear repulsion energy = 23.145895742658 7835 7836 Time for solution = 0.3s 7837 7838 7839 7840 Symmetry analysis of molecular orbitals - final 7841 ----------------------------------------------- 7842 7843 Numbering of irreducible representations: 7844 7845 1 ag 2 au 3 b1g 4 b1u 5 b2g 7846 6 b2u 7 b3g 8 b3u 7847 7848 Orbital symmetries: 7849 7850 1 ag 2 b1u 3 ag 4 b1u 5 b3u 7851 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 7852 11 ag 12 b3u 13 b2u 14 ag 15 b2g 7853 16 b3g 17 b1u 7854 7855 Final eigenvalues 7856 ----------------- 7857 7858 1 7859 1 -15.6935 7860 2 -15.6906 7861 3 -1.4546 7862 4 -0.7814 7863 5 -0.5987 7864 6 -0.5987 7865 7 -0.6242 7866 8 0.1638 7867 9 0.1638 7868 10 0.5869 7869 11 0.8286 7870 12 0.8784 7871 13 0.8784 7872 14 0.9897 7873 15 1.0460 7874 16 1.0460 7875 17 1.1103 7876 7877 ROHF Final Molecular Orbital Analysis 7878 ------------------------------------- 7879 7880 Vector 2 Occ=2.000000D+00 E=-1.569056D+01 Symmetry=b1u 7881 MO Center= 2.1D-23, -3.2D-23, -3.2D-17, r^2= 3.3D-01 7882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7883 ----- ------------ --------------- ----- ------------ --------------- 7884 1 0.708267 1 N s 15 -0.708267 2 N s 7885 7886 Vector 3 Occ=2.000000D+00 E=-1.454632D+00 Symmetry=ag 7887 MO Center= -3.8D-21, -8.9D-21, 5.2D-18, r^2= 4.6D-01 7888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7889 ----- ------------ --------------- ----- ------------ --------------- 7890 2 0.334471 1 N s 16 0.334471 2 N s 7891 6 0.212436 1 N pz 20 -0.212436 2 N pz 7892 3 0.199883 1 N s 17 0.199883 2 N s 7893 7894 Vector 4 Occ=2.000000D+00 E=-7.813776D-01 Symmetry=b1u 7895 MO Center= -8.6D-38, -1.6D-36, 2.3D-17, r^2= 1.3D+00 7896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7897 ----- ------------ --------------- ----- ------------ --------------- 7898 3 0.422668 1 N s 17 -0.422668 2 N s 7899 2 0.330902 1 N s 16 -0.330902 2 N s 7900 6 -0.211481 1 N pz 20 -0.211481 2 N pz 7901 7902 Vector 5 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b3u 7903 MO Center= -1.4D-18, -1.4D-30, 3.4D-61, r^2= 9.2D-01 7904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7905 ----- ------------ --------------- ----- ------------ --------------- 7906 4 0.424733 1 N px 18 0.424733 2 N px 7907 7 0.261886 1 N px 21 0.261886 2 N px 7908 7909 Vector 6 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b2u 7910 MO Center= -5.2D-31, -3.8D-18, -1.4D-17, r^2= 9.2D-01 7911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7912 ----- ------------ --------------- ----- ------------ --------------- 7913 5 0.424733 1 N py 19 0.424733 2 N py 7914 8 0.261886 1 N py 22 0.261886 2 N py 7915 7916 Vector 7 Occ=2.000000D+00 E=-6.242149D-01 Symmetry=ag 7917 MO Center= 2.1D-20, 4.9D-20, -1.1D-16, r^2= 1.3D+00 7918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7919 ----- ------------ --------------- ----- ------------ --------------- 7920 6 0.454799 1 N pz 20 -0.454799 2 N pz 7921 3 -0.325723 1 N s 17 -0.325723 2 N s 7922 9 0.215969 1 N pz 23 -0.215969 2 N pz 7923 7924 Vector 8 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b2g 7925 MO Center= 3.3D-19, -3.2D-33, 6.1D-17, r^2= 1.4D+00 7926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7927 ----- ------------ --------------- ----- ------------ --------------- 7928 7 0.658521 1 N px 21 -0.658521 2 N px 7929 4 0.430404 1 N px 18 -0.430404 2 N px 7930 7931 Vector 9 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b3g 7932 MO Center= 8.8D-34, -1.5D-18, -4.6D-17, r^2= 1.4D+00 7933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7934 ----- ------------ --------------- ----- ------------ --------------- 7935 8 0.658521 1 N py 22 -0.658521 2 N py 7936 5 0.430404 1 N py 19 -0.430404 2 N py 7937 7938 Vector 10 Occ=0.000000D+00 E= 5.868755D-01 Symmetry=b1u 7939 MO Center= 1.5D-20, -3.3D-20, -1.2D-16, r^2= 3.2D+00 7940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7941 ----- ------------ --------------- ----- ------------ --------------- 7942 3 3.669907 1 N s 17 -3.669907 2 N s 7943 9 2.526080 1 N pz 23 2.526080 2 N pz 7944 2 0.171625 1 N s 16 -0.171625 2 N s 7945 7946 Vector 11 Occ=0.000000D+00 E= 8.285536D-01 Symmetry=ag 7947 MO Center= 2.1D-18, 4.9D-18, 1.4D-16, r^2= 2.2D+00 7948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7949 ----- ------------ --------------- ----- ------------ --------------- 7950 9 0.930535 1 N pz 23 -0.930535 2 N pz 7951 6 -0.470662 1 N pz 20 0.470662 2 N pz 7952 2 -0.293182 1 N s 16 -0.293182 2 N s 7953 1 -0.153685 1 N s 15 -0.153685 2 N s 7954 7955 Vector 12 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b3u 7956 MO Center= -1.6D-21, 1.1D-32, -2.1D-17, r^2= 1.8D+00 7957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7958 ----- ------------ --------------- ----- ------------ --------------- 7959 4 0.649335 1 N px 18 0.649335 2 N px 7960 7 -0.620657 1 N px 21 -0.620657 2 N px 7961 7962 Vector 13 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b2u 7963 MO Center= -7.8D-32, 2.7D-18, 2.8D-17, r^2= 1.8D+00 7964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7965 ----- ------------ --------------- ----- ------------ --------------- 7966 5 0.649335 1 N py 19 0.649335 2 N py 7967 8 -0.620657 1 N py 22 -0.620657 2 N py 7968 7969 Vector 14 Occ=0.000000D+00 E= 9.896814D-01 Symmetry=ag 7970 MO Center= -6.6D-19, -3.8D-18, 9.4D-16, r^2= 1.8D+00 7971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7972 ----- ------------ --------------- ----- ------------ --------------- 7973 2 1.041136 1 N s 16 1.041136 2 N s 7974 3 -0.936527 1 N s 17 -0.936527 2 N s 7975 1 0.428167 1 N s 15 0.428167 2 N s 7976 6 -0.260694 1 N pz 20 0.260694 2 N pz 7977 9 0.178972 1 N pz 23 -0.178972 2 N pz 7978 7979 Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g 7980 MO Center= 7.4D-21, 5.7D-35, -7.3D-17, r^2= 2.0D+00 7981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7982 ----- ------------ --------------- ----- ------------ --------------- 7983 7 1.143151 1 N px 21 -1.143151 2 N px 7984 4 -0.730880 1 N px 18 0.730880 2 N px 7985 7986 Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g 7987 MO Center= 3.8D-45, 5.0D-26, 4.2D-17, r^2= 2.0D+00 7988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7989 ----- ------------ --------------- ----- ------------ --------------- 7990 8 1.143151 1 N py 22 -1.143151 2 N py 7991 5 -0.730880 1 N py 19 0.730880 2 N py 7992 7993 Vector 17 Occ=0.000000D+00 E= 1.110349D+00 Symmetry=b1u 7994 MO Center= 4.4D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 7995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7996 ----- ------------ --------------- ----- ------------ --------------- 7997 6 0.763251 1 N pz 20 0.763251 2 N pz 7998 9 -0.361336 1 N pz 23 -0.361336 2 N pz 7999 3 0.323670 1 N s 17 -0.323670 2 N s 8000 12 -0.224129 1 N d 0 26 0.224129 2 N d 0 8001 2 -0.185374 1 N s 16 0.185374 2 N s 8002 8003 8004 center of mass 8005 -------------- 8006 x = 0.00000000 y = 0.00000000 z = 0.00000000 8007 8008 moments of inertia (a.u.) 8009 ------------------ 8010 31.378880051634 0.000000000000 0.000000000000 8011 0.000000000000 31.378880051634 0.000000000000 8012 0.000000000000 0.000000000000 0.000000000000 8013 8014 Mulliken analysis of the total density 8015 -------------------------------------- 8016 8017 Atom Charge Shell Charges 8018 ----------- ------ ------------------------------------------------------- 8019 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 8020 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 8021 8022 Multipole analysis of the density wrt the origin 8023 ------------------------------------------------ 8024 8025 L x y z total open nuclear 8026 - - - - ----- ---- ------- 8027 0 0 0 0 -0.000000 0.000000 14.000000 8028 8029 1 1 0 0 0.000000 0.000000 0.000000 8030 1 0 1 0 0.000000 0.000000 0.000000 8031 1 0 0 1 -0.000000 0.000000 0.000000 8032 8033 2 2 0 0 -7.597427 0.000000 0.000000 8034 2 1 1 0 0.000000 0.000000 0.000000 8035 2 1 0 1 0.000000 0.000000 0.000000 8036 2 0 2 0 -7.597427 0.000000 0.000000 8037 2 0 1 1 0.000000 0.000000 0.000000 8038 2 0 0 2 -8.682683 0.000000 15.686000 8039 8040 8041 Parallel integral file used 2 records with 0 large values 8042 8043 8044 8045 Four-Index Transformation 8046 ------------------------- 8047 Number of basis functions: 28 8048 Number of shells: 12 8049 Number of occupied orbitals: 7 8050 Number of occ. correlated orbitals: 5 8051 Block length: 16 8052 Superscript MO index range: 3 - 7 8053 Subscript MO index range: 3 - 28 8054 MO coefficients read from: ./n2.movecs 8055 Number of operator matrices in core: 30 8056 Half-transformed integrals produced 8057 8058 Pass: 1 Index range: 3 - 7 Time: 0.13 8059 ------------------------------------------ 8060 MP2 Energy (coupled cluster initial guess) 8061 ------------------------------------------ 8062 Reference energy: -108.949519489918245 8063 MP2 Corr. energy: -0.313220655425927 8064 Total MP2 energy: -109.262740145344168 8065 8066 8067 **************************************************************************** 8068 the segmented parallel ccsd program: 2 nodes 8069 **************************************************************************** 8070 8071 8072 8073 8074 level of theory ccsd 8075 number of core 2 8076 number of occupied 5 8077 number of virtual 21 8078 number of deleted 0 8079 total functions 28 8080 number of shells 12 8081 basis label 566 8082 8083 8084 8085 ***** ccsd parameters ***** 8086 iprt = 0 8087 convi = 0.100E-07 8088 maxit = 20 8089 mxvec = 5 8090 memory 26211692 8091 Restarting from old vector in ./n2.t2 8092 8093 8094------------------------------------------------------------------------- 8095 iter correlation delta rms T2 Non-T2 Main 8096 energy energy error ampl ampl Block 8097 time time time 8098------------------------------------------------------------------------- 8099 g_st2 size: 1 MB 8100 mem. avail 199 MB 8101Memory based method: ST2 is allocated 8102 ST2 array is replicated 0.00s 8103 1 -0.3143702804 -3.144D-01 9.439D-03 0.20 0.00 0.16 8104 g_st2 size: 1 MB 8105 mem. avail 199 MB 8106Memory based method: ST2 is allocated 8107 ST2 array is replicated 0.00s 8108 2 -0.3142620548 1.082D-04 3.808D-04 0.06 0.00 0.02 8109 g_st2 size: 1 MB 8110 mem. avail 199 MB 8111Memory based method: ST2 is allocated 8112 ST2 array is replicated 0.00s 8113 3 -0.3143559815 -9.393D-05 3.531D-04 0.06 0.00 0.02 8114 g_st2 size: 1 MB 8115 mem. avail 199 MB 8116Memory based method: ST2 is allocated 8117 ST2 array is replicated 0.00s 8118 4 -0.3143613274 -5.346D-06 6.615D-05 0.06 0.00 0.02 8119 g_st2 size: 1 MB 8120 mem. avail 199 MB 8121Memory based method: ST2 is allocated 8122 ST2 array is replicated 0.00s 8123 5 -0.3143714948 -1.017D-05 9.040D-06 0.06 0.00 0.02 8124 g_st2 size: 1 MB 8125 mem. avail 199 MB 8126Memory based method: ST2 is allocated 8127 ST2 array is replicated 0.00s 8128 6 -0.3143726387 -1.144D-06 1.470D-06 0.06 0.00 0.02 8129 g_st2 size: 1 MB 8130 mem. avail 199 MB 8131Memory based method: ST2 is allocated 8132 ST2 array is replicated 0.00s 8133 7 -0.3143729224 -2.837D-07 7.492D-07 0.06 0.00 0.02 8134 g_st2 size: 1 MB 8135 mem. avail 199 MB 8136Memory based method: ST2 is allocated 8137 ST2 array is replicated 0.00s 8138 8 -0.3143729858 -6.341D-08 1.155D-07 0.06 0.00 0.02 8139 g_st2 size: 1 MB 8140 mem. avail 199 MB 8141Memory based method: ST2 is allocated 8142 ST2 array is replicated 0.00s 8143 9 -0.3143730066 -2.079D-08 8.913D-08 0.06 0.00 0.02 8144 g_st2 size: 1 MB 8145 mem. avail 199 MB 8146Memory based method: ST2 is allocated 8147 ST2 array is replicated 0.00s 8148 10 -0.3143730077 -1.108D-09 1.233D-08 0.06 0.00 0.02 8149 g_st2 size: 1 MB 8150 mem. avail 199 MB 8151Memory based method: ST2 is allocated 8152 ST2 array is replicated 0.00s 8153 11 -0.3143730077 -2.136D-11 2.315D-09 0.06 0.00 0.02 8154 *************converged************* 8155------------------------------------------------------------------------- 8156 8157 ----------- 8158 CCSD Energy 8159 ----------- 8160 Reference energy: -108.949519489918245 8161 CCSD corr. energy: -0.314373007699686 8162 Total CCSD energy: -109.263892497617931 8163 8164 8165 -------------------------------- 8166 Spin Component Scaled (SCS) CCSD 8167 -------------------------------- 8168 Same spin contribution: -0.067445250902316 8169 Same spin scaling factor: 1.130000000000000 8170 Opposite spin contribution: -0.246927756797369 8171 Opposite spin scaling fact.: 1.270000000000000 8172 SCS-CCSD correlation energy: -0.389811384652276 8173 Total SCS-CCSD energy: -109.339330874570521 8174 8175 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 8176 aoccsd 1 0.01 0.01 0.01 0.01 0.00 8177 iterdrv 1 0.03 0.03 0.03 0.03 0.00 8178 pampt 11 0.06 0.06 0.06 0.06 0.00 8179 t2pm 11 0.10 0.10 0.10 0.10 0.00 8180 sxy 11 0.02 0.02 0.02 0.02 0.00 8181 ints 3042 0.13 0.13 0.14 0.14 0.00 8182 f_write 78 0.00 0.00 0.00 0.00 0.00 8183 t2eri 429 0.08 0.08 0.08 0.08 0.00 8184 idx2 429 0.12 0.12 0.12 0.12 0.00 8185 idx34 11 0.01 0.01 0.01 0.01 0.00 8186 ht2pm 11 0.06 0.06 0.06 0.06 0.00 8187 itm 11 0.21 0.21 0.21 0.21 0.00 8188 pdiis 11 0.01 0.01 0.01 0.01 0.00 8189 r_read 390 0.00 0.00 0.00 0.00 0.00 8190 Total 0.84 0.84 0.84 0.84 0.00 8191 step 1 energy -109.26389250 8192 NWChem SCF Module 8193 ----------------- 8194 8195 8196 8197 ao basis = "ao basis" 8198 functions = 28 8199 atoms = 2 8200 closed shells = 7 8201 open shells = 0 8202 charge = 0.00 8203 wavefunction = RHF 8204 input vectors = ./n2.movecs 8205 output vectors = ./n2.movecs 8206 use symmetry = T 8207 symmetry adapt = T 8208 lock orbitals = T 8209 8210 8211 Summary of "ao basis" -> "ao basis" (spherical) 8212 ------------------------------------------------------------------------------ 8213 Tag Description Shells Functions and Types 8214 ---------------- ------------------------------ ------ --------------------- 8215 n cc-pvdz 6 14 3s2p1d 8216 8217 8218 Symmetry analysis of basis 8219 -------------------------- 8220 8221 ag 7 8222 au 1 8223 b1g 1 8224 b1u 7 8225 b2g 3 8226 b2u 3 8227 b3g 3 8228 b3u 3 8229 8230 8231 Forming initial guess at 20.4s 8232 8233 8234 Loading old vectors from job with title : 8235 8236 8237 8238 8239 Symmetry analysis of molecular orbitals - initial 8240 ------------------------------------------------- 8241 8242 Numbering of irreducible representations: 8243 8244 1 ag 2 au 3 b1g 4 b1u 5 b2g 8245 6 b2u 7 b3g 8 b3u 8246 8247 Orbital symmetries: 8248 8249 1 ag 2 b1u 3 ag 4 b1u 5 b3u 8250 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 8251 11 ag 12 b3u 13 b2u 14 ag 15 b2g 8252 16 b3g 17 b1u 8253 8254 8255 Starting SCF solution at 20.4s 8256 8257 8258 8259 ---------------------------------------------- 8260 Quadratically convergent ROHF 8261 8262 Convergence threshold : 1.000E-08 8263 Maximum no. of iterations : 30 8264 Final Fock-matrix accuracy: 1.000E-10 8265 ---------------------------------------------- 8266 8267 8268 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 8269 8270 8271 Integral file = ./n2.aoints.0 8272 Record size in doubles = 65536 No. of integs per rec = 43688 8273 Max. records in memory = 2 Max. records in file = 9140 8274 No. of bits per label = 8 No. of bits per value = 64 8275 8276 8277File balance: exchanges= 0 moved= 0 time= 0.0 8278 8279 8280 iter energy gnorm gmax time 8281 ----- ------------------- --------- --------- -------- 8282 1 -108.9528632077 2.46D-02 1.19D-02 18.7 8283 2 -108.9529077507 4.81D-04 2.00D-04 18.7 8284 3 -108.9529077642 3.04D-08 1.78D-08 18.8 8285 4 -108.9529077642 4.06D-10 2.21D-10 18.8 8286 movecs_lock 6 5 8287 movecs_lock 7 6 8288 movecs_lock 5 7 8289 movecs_lock 9 8 8290 movecs_lock 8 9 8291 movecs_lock 13 12 8292 movecs_lock 12 13 8293 movecs_lock 16 15 8294 movecs_lock 15 16 8295 movecs_lock 22 21 8296 movecs_lock 21 22 8297 8298 8299 Final RHF results 8300 ------------------ 8301 8302 Total SCF energy = -108.952907764198 8303 One-electron energy = -193.920399038950 8304 Two-electron energy = 61.508167090842 8305 Nuclear repulsion energy = 23.459324183910 8306 8307 Time for solution = 0.3s 8308 8309 8310 8311 Symmetry analysis of molecular orbitals - final 8312 ----------------------------------------------- 8313 8314 Numbering of irreducible representations: 8315 8316 1 ag 2 au 3 b1g 4 b1u 5 b2g 8317 6 b2u 7 b3g 8 b3u 8318 8319 Orbital symmetries: 8320 8321 1 ag 2 b1u 3 ag 4 b1u 5 b3u 8322 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 8323 11 ag 12 b3u 13 b2u 14 ag 15 b2g 8324 16 b3g 17 b1u 8325 8326 Final eigenvalues 8327 ----------------- 8328 8329 1 8330 1 -15.6888 8331 2 -15.6856 8332 3 -1.4656 8333 4 -0.7766 8334 5 -0.6049 8335 6 -0.6049 8336 7 -0.6256 8337 8 0.1716 8338 9 0.1716 8339 10 0.5922 8340 11 0.8229 8341 12 0.8744 8342 13 0.8744 8343 14 0.9914 8344 15 1.0493 8345 16 1.0493 8346 17 1.1328 8347 8348 ROHF Final Molecular Orbital Analysis 8349 ------------------------------------- 8350 8351 Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u 8352 MO Center= -1.1D-23, 1.6D-23, 3.2D-17, r^2= 3.2D-01 8353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8354 ----- ------------ --------------- ----- ------------ --------------- 8355 1 0.708348 1 N s 15 -0.708348 2 N s 8356 8357 Vector 3 Occ=2.000000D+00 E=-1.465591D+00 Symmetry=ag 8358 MO Center= -1.4D-20, -3.2D-20, 3.5D-18, r^2= 4.5D-01 8359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8360 ----- ------------ --------------- ----- ------------ --------------- 8361 2 0.334223 1 N s 16 0.334223 2 N s 8362 6 0.216013 1 N pz 20 -0.216013 2 N pz 8363 3 0.196011 1 N s 17 0.196011 2 N s 8364 8365 Vector 4 Occ=2.000000D+00 E=-7.765683D-01 Symmetry=b1u 8366 MO Center= -5.4D-38, 1.3D-35, -5.7D-17, r^2= 1.3D+00 8367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8368 ----- ------------ --------------- ----- ------------ --------------- 8369 3 0.422171 1 N s 17 -0.422171 2 N s 8370 2 0.328616 1 N s 16 -0.328616 2 N s 8371 6 -0.214448 1 N pz 20 -0.214448 2 N pz 8372 8373 Vector 5 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b3u 8374 MO Center= -1.4D-18, -1.3D-30, 8.7D-18, r^2= 9.1D-01 8375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8376 ----- ------------ --------------- ----- ------------ --------------- 8377 4 0.425850 1 N px 18 0.425850 2 N px 8378 7 0.258613 1 N px 21 0.258613 2 N px 8379 8380 Vector 6 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b2u 8381 MO Center= -5.3D-31, -3.8D-18, 5.0D-17, r^2= 9.1D-01 8382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8383 ----- ------------ --------------- ----- ------------ --------------- 8384 5 0.425850 1 N py 19 0.425850 2 N py 8385 8 0.258613 1 N py 22 0.258613 2 N py 8386 8387 Vector 7 Occ=2.000000D+00 E=-6.255621D-01 Symmetry=ag 8388 MO Center= 5.5D-20, 1.3D-19, 4.3D-17, r^2= 1.3D+00 8389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8390 ----- ------------ --------------- ----- ------------ --------------- 8391 6 0.454441 1 N pz 20 -0.454441 2 N pz 8392 3 -0.329013 1 N s 17 -0.329013 2 N s 8393 9 0.214183 1 N pz 23 -0.214183 2 N pz 8394 8395 Vector 8 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b2g 8396 MO Center= 2.6D-19, -3.1D-33, -2.9D-17, r^2= 1.4D+00 8397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8398 ----- ------------ --------------- ----- ------------ --------------- 8399 7 0.670905 1 N px 21 -0.670905 2 N px 8400 4 0.428674 1 N px 18 -0.428674 2 N px 8401 8402 Vector 9 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b3g 8403 MO Center= 9.1D-34, -1.3D-18, 9.3D-17, r^2= 1.4D+00 8404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8405 ----- ------------ --------------- ----- ------------ --------------- 8406 8 0.670905 1 N py 22 -0.670905 2 N py 8407 5 0.428674 1 N py 19 -0.428674 2 N py 8408 8409 Vector 10 Occ=0.000000D+00 E= 5.921511D-01 Symmetry=b1u 8410 MO Center= 5.4D-20, -1.2D-19, -8.3D-16, r^2= 3.2D+00 8411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8412 ----- ------------ --------------- ----- ------------ --------------- 8413 3 3.849605 1 N s 17 -3.849605 2 N s 8414 9 2.597574 1 N pz 23 2.597574 2 N pz 8415 2 0.169634 1 N s 16 -0.169634 2 N s 8416 8417 Vector 11 Occ=0.000000D+00 E= 8.229245D-01 Symmetry=ag 8418 MO Center= 2.1D-18, 4.9D-18, -2.8D-16, r^2= 2.2D+00 8419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8420 ----- ------------ --------------- ----- ------------ --------------- 8421 9 0.940671 1 N pz 23 -0.940671 2 N pz 8422 6 -0.463637 1 N pz 20 0.463637 2 N pz 8423 2 -0.299097 1 N s 16 -0.299097 2 N s 8424 1 -0.156497 1 N s 15 -0.156497 2 N s 8425 8426 Vector 12 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b3u 8427 MO Center= 1.7D-21, -1.3D-31, -1.2D-17, r^2= 1.7D+00 8428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8429 ----- ------------ --------------- ----- ------------ --------------- 8430 4 0.644686 1 N px 18 0.644686 2 N px 8431 7 -0.620156 1 N px 21 -0.620156 2 N px 8432 8433 Vector 13 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b2u 8434 MO Center= -5.7D-32, 2.7D-18, 3.6D-17, r^2= 1.7D+00 8435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8436 ----- ------------ --------------- ----- ------------ --------------- 8437 5 0.644686 1 N py 19 0.644686 2 N py 8438 8 -0.620156 1 N py 22 -0.620156 2 N py 8439 8440 Vector 14 Occ=0.000000D+00 E= 9.913501D-01 Symmetry=ag 8441 MO Center= -6.7D-19, -3.8D-18, 3.9D-16, r^2= 1.8D+00 8442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8443 ----- ------------ --------------- ----- ------------ --------------- 8444 2 1.039323 1 N s 16 1.039323 2 N s 8445 3 -0.934544 1 N s 17 -0.934544 2 N s 8446 1 0.427423 1 N s 15 0.427423 2 N s 8447 6 -0.266392 1 N pz 20 0.266392 2 N pz 8448 9 0.180843 1 N pz 23 -0.180843 2 N pz 8449 8450 Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g 8451 MO Center= -1.7D-26, -2.6D-43, -1.0D-16, r^2= 2.0D+00 8452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8453 ----- ------------ --------------- ----- ------------ --------------- 8454 7 1.152489 1 N px 21 -1.152489 2 N px 8455 4 -0.732077 1 N px 18 0.732077 2 N px 8456 8457 Vector 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g 8458 MO Center= -1.4D-35, 6.1D-20, 7.0D-17, r^2= 2.0D+00 8459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8460 ----- ------------ --------------- ----- ------------ --------------- 8461 8 1.152489 1 N py 22 -1.152489 2 N py 8462 5 -0.732077 1 N py 19 0.732077 2 N py 8463 8464 Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u 8465 MO Center= 4.5D-18, -2.8D-17, 1.4D-15, r^2= 1.2D+00 8466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8467 ----- ------------ --------------- ----- ------------ --------------- 8468 6 0.758495 1 N pz 20 0.758495 2 N pz 8469 3 0.533462 1 N s 17 -0.533462 2 N s 8470 9 -0.247438 1 N pz 23 -0.247438 2 N pz 8471 12 -0.228451 1 N d 0 26 0.228451 2 N d 0 8472 2 -0.211691 1 N s 16 0.211691 2 N s 8473 8474 8475 center of mass 8476 -------------- 8477 x = 0.00000000 y = 0.00000000 z = 0.00000000 8478 8479 moments of inertia (a.u.) 8480 ------------------ 8481 30.546005849931 0.000000000000 0.000000000000 8482 0.000000000000 30.546005849931 0.000000000000 8483 0.000000000000 0.000000000000 0.000000000000 8484 8485 Mulliken analysis of the total density 8486 -------------------------------------- 8487 8488 Atom Charge Shell Charges 8489 ----------- ------ ------------------------------------------------------- 8490 1 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 8491 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 8492 8493 Multipole analysis of the density wrt the origin 8494 ------------------------------------------------ 8495 8496 L x y z total open nuclear 8497 - - - - ----- ---- ------- 8498 0 0 0 0 -0.000000 0.000000 14.000000 8499 8500 1 1 0 0 0.000000 0.000000 0.000000 8501 1 0 1 0 0.000000 0.000000 0.000000 8502 1 0 0 1 0.000000 0.000000 0.000000 8503 8504 2 2 0 0 -7.559191 0.000000 0.000000 8505 2 1 1 0 0.000000 0.000000 0.000000 8506 2 1 0 1 0.000000 0.000000 0.000000 8507 2 0 2 0 -7.559191 0.000000 0.000000 8508 2 0 1 1 0.000000 0.000000 0.000000 8509 2 0 0 2 -8.672440 0.000000 15.269655 8510 8511 8512 Parallel integral file used 2 records with 0 large values 8513 8514 8515 8516 Four-Index Transformation 8517 ------------------------- 8518 Number of basis functions: 28 8519 Number of shells: 12 8520 Number of occupied orbitals: 7 8521 Number of occ. correlated orbitals: 5 8522 Block length: 16 8523 Superscript MO index range: 3 - 7 8524 Subscript MO index range: 3 - 28 8525 MO coefficients read from: ./n2.movecs 8526 Number of operator matrices in core: 30 8527 Half-transformed integrals produced 8528 8529 Pass: 1 Index range: 3 - 7 Time: 0.13 8530 ------------------------------------------ 8531 MP2 Energy (coupled cluster initial guess) 8532 ------------------------------------------ 8533 Reference energy: -108.952907764198301 8534 MP2 Corr. energy: -0.308601220339883 8535 Total MP2 energy: -109.261508984538182 8536 8537 8538 **************************************************************************** 8539 the segmented parallel ccsd program: 2 nodes 8540 **************************************************************************** 8541 8542 8543 8544 8545 level of theory ccsd 8546 number of core 2 8547 number of occupied 5 8548 number of virtual 21 8549 number of deleted 0 8550 total functions 28 8551 number of shells 12 8552 basis label 566 8553 8554 8555 8556 ***** ccsd parameters ***** 8557 iprt = 0 8558 convi = 0.100E-07 8559 maxit = 20 8560 mxvec = 5 8561 memory 26211692 8562 Restarting from old vector in ./n2.t2 8563 8564 8565------------------------------------------------------------------------- 8566 iter correlation delta rms T2 Non-T2 Main 8567 energy energy error ampl ampl Block 8568 time time time 8569------------------------------------------------------------------------- 8570 g_st2 size: 1 MB 8571 mem. avail 199 MB 8572Memory based method: ST2 is allocated 8573 ST2 array is replicated 0.00s 8574 1 -0.3109868514 -3.110D-01 9.381D-03 0.20 0.00 0.16 8575 g_st2 size: 1 MB 8576 mem. avail 199 MB 8577Memory based method: ST2 is allocated 8578 ST2 array is replicated 0.00s 8579 2 -0.3110802536 -9.340D-05 4.064D-04 0.06 0.00 0.02 8580 g_st2 size: 1 MB 8581 mem. avail 199 MB 8582Memory based method: ST2 is allocated 8583 ST2 array is replicated 0.00s 8584 3 -0.3109937892 8.646D-05 3.206D-04 0.06 0.00 0.02 8585 g_st2 size: 1 MB 8586 mem. avail 199 MB 8587Memory based method: ST2 is allocated 8588 ST2 array is replicated 0.00s 8589 4 -0.3109875884 6.201D-06 6.184D-05 0.06 0.00 0.02 8590 g_st2 size: 1 MB 8591 mem. avail 199 MB 8592Memory based method: ST2 is allocated 8593 ST2 array is replicated 0.00s 8594 5 -0.3109782679 9.321D-06 9.155D-06 0.06 0.00 0.02 8595 g_st2 size: 1 MB 8596 mem. avail 199 MB 8597Memory based method: ST2 is allocated 8598 ST2 array is replicated 0.00s 8599 6 -0.3109772467 1.021D-06 9.036D-07 0.06 0.00 0.02 8600 g_st2 size: 1 MB 8601 mem. avail 199 MB 8602Memory based method: ST2 is allocated 8603 ST2 array is replicated 0.00s 8604 7 -0.3109769820 2.647D-07 6.802D-07 0.06 0.00 0.02 8605 g_st2 size: 1 MB 8606 mem. avail 199 MB 8607Memory based method: ST2 is allocated 8608 ST2 array is replicated 0.00s 8609 8 -0.3109769260 5.601D-08 5.641D-08 0.06 0.00 0.02 8610 g_st2 size: 1 MB 8611 mem. avail 199 MB 8612Memory based method: ST2 is allocated 8613 ST2 array is replicated 0.00s 8614 9 -0.3109769071 1.888D-08 7.684D-08 0.06 0.00 0.02 8615 g_st2 size: 1 MB 8616 mem. avail 199 MB 8617Memory based method: ST2 is allocated 8618 ST2 array is replicated 0.00s 8619 10 -0.3109769062 9.136D-10 1.109D-08 0.06 0.00 0.02 8620 g_st2 size: 1 MB 8621 mem. avail 199 MB 8622Memory based method: ST2 is allocated 8623 ST2 array is replicated 0.00s 8624 11 -0.3109769061 4.648D-11 1.993D-09 0.06 0.00 0.02 8625 *************converged************* 8626------------------------------------------------------------------------- 8627 8628 ----------- 8629 CCSD Energy 8630 ----------- 8631 Reference energy: -108.952907764198301 8632 CCSD corr. energy: -0.310976906127849 8633 Total CCSD energy: -109.263884670326149 8634 8635 8636 -------------------------------- 8637 Spin Component Scaled (SCS) CCSD 8638 -------------------------------- 8639 Same spin contribution: -0.066951409768018 8640 Same spin scaling factor: 1.130000000000000 8641 Opposite spin contribution: -0.244025496359831 8642 Opposite spin scaling fact.: 1.270000000000000 8643 SCS-CCSD correlation energy: -0.385567473414846 8644 Total SCS-CCSD energy: -109.338475237613153 8645 8646 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 8647 aoccsd 1 0.01 0.01 0.01 0.01 0.00 8648 iterdrv 1 0.03 0.03 0.03 0.03 0.00 8649 pampt 11 0.06 0.06 0.06 0.06 0.00 8650 t2pm 11 0.10 0.10 0.10 0.10 0.00 8651 sxy 11 0.02 0.02 0.02 0.02 0.00 8652 ints 3042 0.13 0.13 0.14 0.14 0.00 8653 f_write 78 0.00 0.00 0.00 0.00 0.00 8654 t2eri 429 0.08 0.08 0.08 0.08 0.00 8655 idx2 429 0.11 0.11 0.12 0.12 0.00 8656 idx34 11 0.01 0.01 0.01 0.01 0.00 8657 ht2pm 11 0.06 0.06 0.06 0.06 0.00 8658 itm 11 0.21 0.21 0.21 0.21 0.00 8659 pdiis 11 0.01 0.01 0.01 0.01 0.00 8660 r_read 390 0.00 0.00 0.00 0.00 0.00 8661 Total 0.84 0.84 0.84 0.84 0.00 8662 step -1 energy -109.26388467 8663 gradient -0.000391 8664 8665 8666 CCSD ENERGY GRADIENTS 8667 8668 atom coordinates gradient 8669 x y z x y z 8670 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.000277 8671 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.000277 8672 8673 8674 8675 Deleting state for ccsd with suffix numg 8676 ./n2.movecs 8677 8678 8679 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 8680 ---- ---------------- -------- -------- -------- -------- -------- -------- 8681@ 2 -109.26404239 -2.5D-07 0.00028 0.00028 0.00015 0.00026 21.7 8682 ok ok ok ok 8683 8684 8685 8686 Z-matrix (autoz) 8687 -------- 8688 8689 Units are Angstrom for bonds and degrees for angles 8690 8691 Type Name I J K L M Value Gradient 8692 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 8693 1 Stretch 1 2 1.11279 -0.00028 8694 8695 8696 ---------------------- 8697 Optimization converged 8698 ---------------------- 8699 8700 8701 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 8702 ---- ---------------- -------- -------- -------- -------- -------- -------- 8703@ 2 -109.26404239 -2.5D-07 0.00028 0.00028 0.00015 0.00026 21.7 8704 ok ok ok ok 8705 8706 8707 8708 Z-matrix (autoz) 8709 -------- 8710 8711 Units are Angstrom for bonds and degrees for angles 8712 8713 Type Name I J K L M Value Gradient 8714 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 8715 1 Stretch 1 2 1.11279 -0.00028 8716 8717 8718 8719 Geometry "geometry" -> "geometry" 8720 --------------------------------- 8721 8722 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 8723 8724 No. Tag Charge X Y Z 8725 ---- ---------------- ---------- -------------- -------------- -------------- 8726 1 n 7.0000 0.00000000 0.00000000 -0.55639386 8727 2 n 7.0000 0.00000000 0.00000000 0.55639386 8728 8729 Atomic Mass 8730 ----------- 8731 8732 n 14.003070 8733 8734 8735 Effective nuclear repulsion energy (a.u.) 23.3015560321 8736 8737 Nuclear Dipole moment (a.u.) 8738 ---------------------------- 8739 X Y Z 8740 ---------------- ---------------- ---------------- 8741 0.0000000000 0.0000000000 0.0000000000 8742 8743 Symmetry information 8744 -------------------- 8745 8746 Group name D2h 8747 Group number 26 8748 Group order 8 8749 No. of unique centers 1 8750 8751 Symmetry unique atoms 8752 8753 1 8754 8755 8756 Final and change from initial internal coordinates 8757 -------------------------------------------------- 8758 8759 8760 8761 Z-matrix (autoz) 8762 -------- 8763 8764 Units are Angstrom for bonds and degrees for angles 8765 8766 Type Name I J K L M Value Change 8767 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 8768 1 Stretch 1 2 1.11279 -0.01707 8769 8770 ============================================================================== 8771 internuclear distances 8772 ------------------------------------------------------------------------------ 8773 center one | center two | atomic units | angstroms 8774 ------------------------------------------------------------------------------ 8775 2 n | 1 n | 2.10286 | 1.11279 8776 ------------------------------------------------------------------------------ 8777 number of included internuclear distances: 1 8778 ============================================================================== 8779 8780 8781 8782 8783 Task times cpu: 13.4s wall: 14.4s 8784 8785 8786 NWChem Input Module 8787 ------------------- 8788 8789 8790 8791 8792 NWChem Geometry Optimization 8793 ---------------------------- 8794 8795 8796 maximum gradient threshold (gmax) = 0.000450 8797 rms gradient threshold (grms) = 0.000300 8798 maximum cartesian step threshold (xmax) = 0.001800 8799 rms cartesian step threshold (xrms) = 0.001200 8800 fixed trust radius (trust) = 0.300000 8801 maximum step size to saddle (sadstp) = 0.100000 8802 energy precision (eprec) = 1.0D-07 8803 maximum number of steps (nptopt) = 20 8804 initial hessian option (inhess) = 0 8805 line search option (linopt) = 1 8806 hessian update option (modupd) = 1 8807 saddle point option (modsad) = 0 8808 initial eigen-mode to follow (moddir) = 0 8809 initial variable to follow (vardir) = 0 8810 follow first negative mode (firstneg) = T 8811 apply conjugacy (opcg) = F 8812 source of zmatrix = autoz 8813 8814 8815 ------------------- 8816 Energy Minimization 8817 ------------------- 8818 8819 8820 Names of Z-matrix variables 8821 1 8822 8823 Variables with the same non-blank name are constrained to be equal 8824 8825 8826 Using old Hessian from previous optimization 8827 8828 -------- 8829 Step 0 8830 -------- 8831 8832 8833 Geometry "geometry" -> "geometry" 8834 --------------------------------- 8835 8836 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 8837 8838 No. Tag Charge X Y Z 8839 ---- ---------------- ---------- -------------- -------------- -------------- 8840 1 n 7.0000 0.00000000 0.00000000 -0.55639386 8841 2 n 7.0000 0.00000000 0.00000000 0.55639386 8842 8843 Atomic Mass 8844 ----------- 8845 8846 n 14.003070 8847 8848 8849 Effective nuclear repulsion energy (a.u.) 23.3015560321 8850 8851 Nuclear Dipole moment (a.u.) 8852 ---------------------------- 8853 X Y Z 8854 ---------------- ---------------- ---------------- 8855 0.0000000000 0.0000000000 0.0000000000 8856 8857 Symmetry information 8858 -------------------- 8859 8860 Group name D2h 8861 Group number 26 8862 Group order 8 8863 No. of unique centers 1 8864 8865 Symmetry unique atoms 8866 8867 1 8868 8869 NWChem Numerical Gradients Module 8870 --------------------------------- 8871 8872 8873 No. of totally-symmetric internal modes = 1 8874 8875 NWChem SCF Module 8876 ----------------- 8877 8878 8879 8880 ao basis = "ao basis" 8881 functions = 28 8882 atoms = 2 8883 closed shells = 7 8884 open shells = 0 8885 charge = 0.00 8886 wavefunction = RHF 8887 input vectors = ./n2.movecs 8888 output vectors = ./n2.movecs 8889 use symmetry = T 8890 symmetry adapt = T 8891 lock orbitals = T 8892 8893 8894 Summary of "ao basis" -> "ao basis" (spherical) 8895 ------------------------------------------------------------------------------ 8896 Tag Description Shells Functions and Types 8897 ---------------- ------------------------------ ------ --------------------- 8898 n cc-pvdz 6 14 3s2p1d 8899 8900 8901 Symmetry analysis of basis 8902 -------------------------- 8903 8904 ag 7 8905 au 1 8906 b1g 1 8907 b1u 7 8908 b2g 3 8909 b2u 3 8910 b3g 3 8911 b3u 3 8912 8913 8914 Forming initial guess at 21.7s 8915 8916 8917 Loading old vectors from job with title : 8918 8919 8920 8921 8922 Symmetry analysis of molecular orbitals - initial 8923 ------------------------------------------------- 8924 8925 Numbering of irreducible representations: 8926 8927 1 ag 2 au 3 b1g 4 b1u 5 b2g 8928 6 b2u 7 b3g 8 b3u 8929 8930 Orbital symmetries: 8931 8932 1 ag 2 b1u 3 ag 4 b1u 5 b3u 8933 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 8934 11 ag 12 b3u 13 b2u 14 ag 15 b2g 8935 16 b3g 17 b1u 8936 8937 8938 Starting SCF solution at 21.8s 8939 8940 8941 8942 ---------------------------------------------- 8943 Quadratically convergent ROHF 8944 8945 Convergence threshold : 1.000E-08 8946 Maximum no. of iterations : 30 8947 Final Fock-matrix accuracy: 1.000E-10 8948 ---------------------------------------------- 8949 8950 8951 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 8952 8953 8954 Integral file = ./n2.aoints.0 8955 Record size in doubles = 65536 No. of integs per rec = 43688 8956 Max. records in memory = 2 Max. records in file = 9140 8957 No. of bits per label = 8 No. of bits per value = 64 8958 8959 8960File balance: exchanges= 0 moved= 0 time= 0.0 8961 8962 8963 iter energy gnorm gmax time 8964 ----- ------------------- --------- --------- -------- 8965 1 -108.9513714288 2.35D-10 1.22D-10 20.0 8966 movecs_lock 6 5 8967 movecs_lock 7 6 8968 movecs_lock 5 7 8969 movecs_lock 9 8 8970 movecs_lock 8 9 8971 movecs_lock 13 12 8972 movecs_lock 12 13 8973 movecs_lock 16 15 8974 movecs_lock 15 16 8975 movecs_lock 22 21 8976 movecs_lock 21 22 8977 movecs_lock 27 26 8978 movecs_lock 26 27 8979 8980 8981 Final RHF results 8982 ------------------ 8983 8984 Total SCF energy = -108.951371428800 8985 One-electron energy = -193.612048331229 8986 Two-electron energy = 61.359120870313 8987 Nuclear repulsion energy = 23.301556032115 8988 8989 Time for solution = 0.2s 8990 8991 8992 8993 Symmetry analysis of molecular orbitals - final 8994 ----------------------------------------------- 8995 8996 Numbering of irreducible representations: 8997 8998 1 ag 2 au 3 b1g 4 b1u 5 b2g 8999 6 b2u 7 b3g 8 b3u 9000 9001 Orbital symmetries: 9002 9003 1 ag 2 b1u 3 ag 4 b1u 5 b3u 9004 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 9005 11 ag 12 b3u 13 b2u 14 ag 15 b2g 9006 16 b3g 17 b1u 9007 9008 Final eigenvalues 9009 ----------------- 9010 9011 1 9012 1 -15.6912 9013 2 -15.6881 9014 3 -1.4601 9015 4 -0.7790 9016 5 -0.6018 9017 6 -0.6018 9018 7 -0.6249 9019 8 0.1677 9020 9 0.1677 9021 10 0.5896 9022 11 0.8257 9023 12 0.8764 9024 13 0.8764 9025 14 0.9905 9026 15 1.0476 9027 16 1.0476 9028 17 1.1215 9029 9030 ROHF Final Molecular Orbital Analysis 9031 ------------------------------------- 9032 9033 Vector 2 Occ=2.000000D+00 E=-1.568808D+01 Symmetry=b1u 9034 MO Center= 5.5D-24, -8.0D-24, -3.4D-17, r^2= 3.3D-01 9035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9036 ----- ------------ --------------- ----- ------------ --------------- 9037 1 0.708307 1 N s 15 -0.708307 2 N s 9038 9039 Vector 3 Occ=2.000000D+00 E=-1.460099D+00 Symmetry=ag 9040 MO Center= -8.7D-21, -2.0D-20, -1.6D-17, r^2= 4.5D-01 9041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9042 ----- ------------ --------------- ----- ------------ --------------- 9043 2 0.334352 1 N s 16 0.334352 2 N s 9044 6 0.214228 1 N pz 20 -0.214228 2 N pz 9045 3 0.197941 1 N s 17 0.197941 2 N s 9046 9047 Vector 4 Occ=2.000000D+00 E=-7.789799D-01 Symmetry=b1u 9048 MO Center= 3.1D-21, -1.0D-20, -1.3D-16, r^2= 1.3D+00 9049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9050 ----- ------------ --------------- ----- ------------ --------------- 9051 3 0.422422 1 N s 17 -0.422422 2 N s 9052 2 0.329764 1 N s 16 -0.329764 2 N s 9053 6 -0.212970 1 N pz 20 -0.212970 2 N pz 9054 9055 Vector 5 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b3u 9056 MO Center= -1.4D-18, -1.4D-30, -1.4D-17, r^2= 9.2D-01 9057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9058 ----- ------------ --------------- ----- ------------ --------------- 9059 4 0.425286 1 N px 18 0.425286 2 N px 9060 7 0.260259 1 N px 21 0.260259 2 N px 9061 9062 Vector 6 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b2u 9063 MO Center= -5.2D-31, -3.8D-18, 1.0D-17, r^2= 9.2D-01 9064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9065 ----- ------------ --------------- ----- ------------ --------------- 9066 5 0.425286 1 N py 19 0.425286 2 N py 9067 8 0.260259 1 N py 22 0.260259 2 N py 9068 9069 Vector 7 Occ=2.000000D+00 E=-6.248954D-01 Symmetry=ag 9070 MO Center= 3.8D-20, 8.7D-20, 1.1D-16, r^2= 1.3D+00 9071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9072 ----- ------------ --------------- ----- ------------ --------------- 9073 6 0.454621 1 N pz 20 -0.454621 2 N pz 9074 3 -0.327383 1 N s 17 -0.327383 2 N s 9075 9 0.215074 1 N pz 23 -0.215074 2 N pz 9076 9077 Vector 8 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b2g 9078 MO Center= 2.9D-19, -3.2D-33, 4.3D-17, r^2= 1.4D+00 9079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9080 ----- ------------ --------------- ----- ------------ --------------- 9081 7 0.664640 1 N px 21 -0.664640 2 N px 9082 4 0.429553 1 N px 18 -0.429553 2 N px 9083 9084 Vector 9 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b3g 9085 MO Center= 8.9D-34, -1.4D-18, -1.1D-16, r^2= 1.4D+00 9086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9087 ----- ------------ --------------- ----- ------------ --------------- 9088 8 0.664640 1 N py 22 -0.664640 2 N py 9089 5 0.429553 1 N py 19 -0.429553 2 N py 9090 9091 Vector 10 Occ=0.000000D+00 E= 5.895809D-01 Symmetry=b1u 9092 MO Center= 3.5D-20, -7.6D-20, 3.0D-16, r^2= 3.2D+00 9093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9094 ----- ------------ --------------- ----- ------------ --------------- 9095 3 3.759120 1 N s 17 -3.759120 2 N s 9096 9 2.561940 1 N pz 23 2.561940 2 N pz 9097 2 0.170607 1 N s 16 -0.170607 2 N s 9098 9099 Vector 11 Occ=0.000000D+00 E= 8.257307D-01 Symmetry=ag 9100 MO Center= 2.1D-18, 4.9D-18, -6.2D-17, r^2= 2.2D+00 9101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9102 ----- ------------ --------------- ----- ------------ --------------- 9103 9 0.935534 1 N pz 23 -0.935534 2 N pz 9104 6 -0.467124 1 N pz 20 0.467124 2 N pz 9105 2 -0.296267 1 N s 16 -0.296267 2 N s 9106 1 -0.155146 1 N s 15 -0.155146 2 N s 9107 9108 Vector 12 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b3u 9109 MO Center= 1.8D-21, -6.0D-32, -2.0D-17, r^2= 1.8D+00 9110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9111 ----- ------------ --------------- ----- ------------ --------------- 9112 4 0.647024 1 N px 18 0.647024 2 N px 9113 7 -0.620406 1 N px 21 -0.620406 2 N px 9114 9115 Vector 13 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b2u 9116 MO Center= -6.7D-32, 2.7D-18, 8.7D-19, r^2= 1.8D+00 9117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9118 ----- ------------ --------------- ----- ------------ --------------- 9119 5 0.647024 1 N py 19 0.647024 2 N py 9120 8 -0.620406 1 N py 22 -0.620406 2 N py 9121 9122 Vector 14 Occ=0.000000D+00 E= 9.905014D-01 Symmetry=ag 9123 MO Center= -6.7D-19, -3.8D-18, 6.3D-16, r^2= 1.8D+00 9124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9125 ----- ------------ --------------- ----- ------------ --------------- 9126 2 1.040197 1 N s 16 1.040197 2 N s 9127 3 -0.935539 1 N s 17 -0.935539 2 N s 9128 1 0.427780 1 N s 15 0.427780 2 N s 9129 6 -0.263604 1 N pz 20 0.263604 2 N pz 9130 9 0.180024 1 N pz 23 -0.180024 2 N pz 9131 9132 Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g 9133 MO Center= 5.6D-24, -1.6D-45, 7.8D-18, r^2= 2.0D+00 9134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9135 ----- ------------ --------------- ----- ------------ --------------- 9136 7 1.147792 1 N px 21 -1.147792 2 N px 9137 4 -0.731483 1 N px 18 0.731483 2 N px 9138 9139 Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g 9140 MO Center= 5.6D-37, -2.3D-21, -5.4D-17, r^2= 2.0D+00 9141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9142 ----- ------------ --------------- ----- ------------ --------------- 9143 8 1.147792 1 N py 22 -1.147792 2 N py 9144 5 -0.731483 1 N py 19 0.731483 2 N py 9145 9146 Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u 9147 MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 9148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9149 ----- ------------ --------------- ----- ------------ --------------- 9150 6 0.761012 1 N pz 20 0.761012 2 N pz 9151 3 0.425921 1 N s 17 -0.425921 2 N s 9152 9 -0.305217 1 N pz 23 -0.305217 2 N pz 9153 12 -0.226337 1 N d 0 26 0.226337 2 N d 0 9154 2 -0.198095 1 N s 16 0.198095 2 N s 9155 9156 9157 center of mass 9158 -------------- 9159 x = 0.00000000 y = 0.00000000 z = 0.00000000 9160 9161 moments of inertia (a.u.) 9162 ------------------ 9163 30.961042643782 0.000000000000 0.000000000000 9164 0.000000000000 30.961042643782 0.000000000000 9165 0.000000000000 0.000000000000 0.000000000000 9166 9167 Mulliken analysis of the total density 9168 -------------------------------------- 9169 9170 Atom Charge Shell Charges 9171 ----------- ------ ------------------------------------------------------- 9172 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 9173 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 9174 9175 Multipole analysis of the density wrt the origin 9176 ------------------------------------------------ 9177 9178 L x y z total open nuclear 9179 - - - - ----- ---- ------- 9180 0 0 0 0 -0.000000 0.000000 14.000000 9181 9182 1 1 0 0 0.000000 0.000000 0.000000 9183 1 0 1 0 0.000000 0.000000 0.000000 9184 1 0 0 1 -0.000000 0.000000 0.000000 9185 9186 2 2 0 0 -7.578403 0.000000 0.000000 9187 2 1 1 0 0.000000 0.000000 0.000000 9188 2 1 0 1 0.000000 0.000000 0.000000 9189 2 0 2 0 -7.578403 0.000000 0.000000 9190 2 0 1 1 0.000000 0.000000 0.000000 9191 2 0 0 2 -8.677707 0.000000 15.477127 9192 9193 9194 Parallel integral file used 2 records with 0 large values 9195 9196 9197 9198 Four-Index Transformation 9199 ------------------------- 9200 Number of basis functions: 28 9201 Number of shells: 12 9202 Number of occupied orbitals: 7 9203 Number of occ. correlated orbitals: 5 9204 Block length: 16 9205 Superscript MO index range: 3 - 7 9206 Subscript MO index range: 3 - 28 9207 MO coefficients read from: ./n2.movecs 9208 Number of operator matrices in core: 30 9209 Half-transformed integrals produced 9210 9211 Pass: 1 Index range: 3 - 7 Time: 0.13 9212 ------------------------------------------ 9213 MP2 Energy (coupled cluster initial guess) 9214 ------------------------------------------ 9215 Reference energy: -108.951371428800343 9216 MP2 Corr. energy: -0.310896854294748 9217 Total MP2 energy: -109.262268283095096 9218 9219 9220 **************************************************************************** 9221 the segmented parallel ccsd program: 2 nodes 9222 **************************************************************************** 9223 9224 9225 9226 9227 level of theory ccsd(t) 9228 number of core 2 9229 number of occupied 5 9230 number of virtual 21 9231 number of deleted 0 9232 total functions 28 9233 number of shells 12 9234 basis label 566 9235 9236 9237 9238 ***** ccsd parameters ***** 9239 iprt = 0 9240 convi = 0.100E-07 9241 maxit = 20 9242 mxvec = 5 9243 memory 26211692 9244 Restarting from old vector in ./n2.t2 9245 9246 9247------------------------------------------------------------------------- 9248 iter correlation delta rms T2 Non-T2 Main 9249 energy energy error ampl ampl Block 9250 time time time 9251------------------------------------------------------------------------- 9252 g_st2 size: 1 MB 9253 mem. avail 199 MB 9254Memory based method: ST2 is allocated 9255 ST2 array is replicated 0.00s 9256 1 -0.3126709561 -3.127D-01 1.313D-09 0.20 0.00 0.16 9257 g_st2 size: 1 MB 9258 mem. avail 199 MB 9259Memory based method: ST2 is allocated 9260 ST2 array is replicated 0.00s 9261 2 -0.3126709561 4.185D-11 3.268D-10 0.06 0.00 0.02 9262 *************converged************* 9263------------------------------------------------------------------------- 9264 9265 ----------- 9266 CCSD Energy 9267 ----------- 9268 Reference energy: -108.951371428800343 9269 CCSD corr. energy: -0.312670956078204 9270 Total CCSD energy: -109.264042384878550 9271 9272 9273 -------------------------------- 9274 Spin Component Scaled (SCS) CCSD 9275 -------------------------------- 9276 Same spin contribution: -0.067199426244272 9277 Same spin scaling factor: 1.130000000000000 9278 Opposite spin contribution: -0.245471529833932 9279 Opposite spin scaling fact.: 1.270000000000000 9280 SCS-CCSD correlation energy: -0.387684194545121 9281 Total SCS-CCSD energy: -109.339055623345459 9282 memory 26211692 9283 9284 9285*********triples calculation********* 9286 9287nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 9288 memory available/node 26211564 9289 total number of virtual orbitals 21 9290 number of virtuals per integral pass 21 9291 number of integral evaluations 1 9292 number of occupied per triples pass 5 9293 number of triples passes 1 9294 9295 commencing integral evaluation 1 at 22.47 9296 symmetry use T 9297 commencing triples evaluation - blocking 1 9298 Time for integral evaluation pass 1 0.19 9299 Time for triples evaluation pass 1 0.09 9300 9301 pseudo-e(mp4) -0.13077210144417E-01 9302 pseudo-e(mp5) 0.73653420418017E-03 9303 e(t) -0.12340675940236E-01 9304 9305 -------------- 9306 CCSD(T) Energy 9307 -------------- 9308 Reference energy: -108.951371428800343 9309 9310 CCSD corr. energy: -0.312670956078204 9311 T(CCSD) corr. energy: -0.013077210144417 9312 Total CCSD+T(CCSD) energy: -109.277119595022967 9313 9314 CCSD corr. energy: -0.312670956078204 9315 (T) corr. energy: -0.012340675940236 9316 Total CCSD(T) energy: -109.276383060818787 9317 9318 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 9319 aoccsd 1 0.01 0.01 0.01 0.01 0.00 9320 iterdrv 1 0.02 0.02 0.02 0.02 0.00 9321 pampt 2 0.01 0.01 0.01 0.01 0.00 9322 t2pm 2 0.02 0.02 0.02 0.02 0.00 9323 sxy 2 0.01 0.00 0.01 0.01 0.00 9324 ints 3042 0.13 0.13 0.14 0.14 0.00 9325 f_write 78 0.00 0.00 0.00 0.00 0.00 9326 t2eri 78 0.02 0.01 0.01 0.02 0.00 9327 idx2 78 0.02 0.02 0.02 0.02 0.00 9328 idx34 2 0.00 0.00 0.00 0.00 0.00 9329 ht2pm 2 0.01 0.01 0.01 0.01 0.00 9330 itm 2 0.04 0.04 0.04 0.04 0.00 9331 pdiis 2 0.00 0.00 0.00 0.00 0.00 9332 r_read 39 0.00 0.00 0.00 0.00 0.00 9333 triples 1 0.20 0.20 0.20 0.20 0.00 9334 trpdrv 1 0.04 0.04 0.04 0.04 0.00 9335 dovvv 1560 0.02 0.02 0.02 0.02 0.00 9336 doooo 1560 0.01 0.01 0.01 0.01 0.00 9337 tengy 1300 0.01 0.01 0.01 0.01 0.00 9338 Total 0.57 0.57 0.57 0.57 0.00 9339 Reference energy -109.27638306 9340 9341 9342 Saving state for ccsd(t) with suffix numg 9343 ./n2.movecs 9344 ./n2.t2 9345 9346 Finite difference step 1.00000D-02 9347 Use five point formula F 9348 9349 NWChem SCF Module 9350 ----------------- 9351 9352 9353 9354 ao basis = "ao basis" 9355 functions = 28 9356 atoms = 2 9357 closed shells = 7 9358 open shells = 0 9359 charge = 0.00 9360 wavefunction = RHF 9361 input vectors = ./n2.movecs 9362 output vectors = ./n2.movecs 9363 use symmetry = T 9364 symmetry adapt = T 9365 lock orbitals = T 9366 9367 9368 Summary of "ao basis" -> "ao basis" (spherical) 9369 ------------------------------------------------------------------------------ 9370 Tag Description Shells Functions and Types 9371 ---------------- ------------------------------ ------ --------------------- 9372 n cc-pvdz 6 14 3s2p1d 9373 9374 9375 Symmetry analysis of basis 9376 -------------------------- 9377 9378 ag 7 9379 au 1 9380 b1g 1 9381 b1u 7 9382 b2g 3 9383 b2u 3 9384 b3g 3 9385 b3u 3 9386 9387 9388 Forming initial guess at 22.8s 9389 9390 9391 Loading old vectors from job with title : 9392 9393 9394 9395 9396 Symmetry analysis of molecular orbitals - initial 9397 ------------------------------------------------- 9398 9399 Numbering of irreducible representations: 9400 9401 1 ag 2 au 3 b1g 4 b1u 5 b2g 9402 6 b2u 7 b3g 8 b3u 9403 9404 Orbital symmetries: 9405 9406 1 ag 2 b1u 3 ag 4 b1u 5 b3u 9407 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 9408 11 ag 12 b3u 13 b2u 14 ag 15 b2g 9409 16 b3g 17 b1u 9410 9411 9412 Starting SCF solution at 22.8s 9413 9414 9415 9416 ---------------------------------------------- 9417 Quadratically convergent ROHF 9418 9419 Convergence threshold : 1.000E-08 9420 Maximum no. of iterations : 30 9421 Final Fock-matrix accuracy: 1.000E-10 9422 ---------------------------------------------- 9423 9424 9425 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 9426 9427 9428 Integral file = ./n2.aoints.0 9429 Record size in doubles = 65536 No. of integs per rec = 43688 9430 Max. records in memory = 2 Max. records in file = 9140 9431 No. of bits per label = 8 No. of bits per value = 64 9432 9433 9434File balance: exchanges= 0 moved= 0 time= 0.0 9435 9436 9437 iter energy gnorm gmax time 9438 ----- ------------------- --------- --------- -------- 9439 1 -108.9494755358 2.43D-02 1.17D-02 21.0 9440 2 -108.9495194776 4.80D-04 2.07D-04 21.0 9441 3 -108.9495194899 2.08D-07 8.62D-08 21.0 9442 4 -108.9495194899 8.08D-10 3.44D-10 21.1 9443 movecs_lock 6 5 9444 movecs_lock 7 6 9445 movecs_lock 5 7 9446 movecs_lock 13 12 9447 movecs_lock 12 13 9448 movecs_lock 16 15 9449 movecs_lock 15 16 9450 movecs_lock 22 21 9451 movecs_lock 21 22 9452 movecs_lock 27 26 9453 movecs_lock 26 27 9454 9455 9456 Final RHF results 9457 ------------------ 9458 9459 Total SCF energy = -108.949519489918 9460 One-electron energy = -193.307175611855 9461 Two-electron energy = 61.211760379279 9462 Nuclear repulsion energy = 23.145895742658 9463 9464 Time for solution = 0.3s 9465 9466 9467 9468 Symmetry analysis of molecular orbitals - final 9469 ----------------------------------------------- 9470 9471 Numbering of irreducible representations: 9472 9473 1 ag 2 au 3 b1g 4 b1u 5 b2g 9474 6 b2u 7 b3g 8 b3u 9475 9476 Orbital symmetries: 9477 9478 1 ag 2 b1u 3 ag 4 b1u 5 b3u 9479 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 9480 11 ag 12 b3u 13 b2u 14 ag 15 b2g 9481 16 b3g 17 b1u 9482 9483 Final eigenvalues 9484 ----------------- 9485 9486 1 9487 1 -15.6935 9488 2 -15.6906 9489 3 -1.4546 9490 4 -0.7814 9491 5 -0.5987 9492 6 -0.5987 9493 7 -0.6242 9494 8 0.1638 9495 9 0.1638 9496 10 0.5869 9497 11 0.8286 9498 12 0.8784 9499 13 0.8784 9500 14 0.9897 9501 15 1.0460 9502 16 1.0460 9503 17 1.1103 9504 9505 ROHF Final Molecular Orbital Analysis 9506 ------------------------------------- 9507 9508 Vector 2 Occ=2.000000D+00 E=-1.569056D+01 Symmetry=b1u 9509 MO Center= 2.1D-23, -3.2D-23, 4.5D-17, r^2= 3.3D-01 9510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9511 ----- ------------ --------------- ----- ------------ --------------- 9512 1 0.708267 1 N s 15 -0.708267 2 N s 9513 9514 Vector 3 Occ=2.000000D+00 E=-1.454632D+00 Symmetry=ag 9515 MO Center= -3.8D-21, -8.9D-21, 3.3D-17, r^2= 4.6D-01 9516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9517 ----- ------------ --------------- ----- ------------ --------------- 9518 2 0.334471 1 N s 16 0.334471 2 N s 9519 6 0.212436 1 N pz 20 -0.212436 2 N pz 9520 3 0.199883 1 N s 17 0.199883 2 N s 9521 9522 Vector 4 Occ=2.000000D+00 E=-7.813776D-01 Symmetry=b1u 9523 MO Center= -9.4D-38, -1.8D-36, -1.2D-16, r^2= 1.3D+00 9524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9525 ----- ------------ --------------- ----- ------------ --------------- 9526 3 0.422668 1 N s 17 -0.422668 2 N s 9527 2 0.330902 1 N s 16 -0.330902 2 N s 9528 6 -0.211481 1 N pz 20 -0.211481 2 N pz 9529 9530 Vector 5 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b3u 9531 MO Center= -1.4D-18, -1.4D-30, 3.5D-18, r^2= 9.2D-01 9532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9533 ----- ------------ --------------- ----- ------------ --------------- 9534 4 0.424733 1 N px 18 0.424733 2 N px 9535 7 0.261886 1 N px 21 0.261886 2 N px 9536 9537 Vector 6 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b2u 9538 MO Center= -5.2D-31, -3.7D-18, -3.6D-17, r^2= 9.2D-01 9539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9540 ----- ------------ --------------- ----- ------------ --------------- 9541 5 0.424733 1 N py 19 0.424733 2 N py 9542 8 0.261886 1 N py 22 0.261886 2 N py 9543 9544 Vector 7 Occ=2.000000D+00 E=-6.242149D-01 Symmetry=ag 9545 MO Center= 1.4D-36, 8.6D-34, 4.2D-17, r^2= 1.3D+00 9546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9547 ----- ------------ --------------- ----- ------------ --------------- 9548 6 0.454799 1 N pz 20 -0.454799 2 N pz 9549 3 -0.325723 1 N s 17 -0.325723 2 N s 9550 9 0.215969 1 N pz 23 -0.215969 2 N pz 9551 9552 Vector 8 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b2g 9553 MO Center= 3.3D-19, -3.2D-33, 1.2D-16, r^2= 1.4D+00 9554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9555 ----- ------------ --------------- ----- ------------ --------------- 9556 7 0.658521 1 N px 21 -0.658521 2 N px 9557 4 0.430404 1 N px 18 -0.430404 2 N px 9558 9559 Vector 9 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b3g 9560 MO Center= 8.8D-34, -1.5D-18, 2.3D-17, r^2= 1.4D+00 9561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9562 ----- ------------ --------------- ----- ------------ --------------- 9563 8 0.658521 1 N py 22 -0.658521 2 N py 9564 5 0.430404 1 N py 19 -0.430404 2 N py 9565 9566 Vector 10 Occ=0.000000D+00 E= 5.868755D-01 Symmetry=b1u 9567 MO Center= 2.0D-20, -4.7D-20, -5.1D-16, r^2= 3.2D+00 9568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9569 ----- ------------ --------------- ----- ------------ --------------- 9570 3 3.669907 1 N s 17 -3.669907 2 N s 9571 9 2.526080 1 N pz 23 2.526080 2 N pz 9572 2 0.171625 1 N s 16 -0.171625 2 N s 9573 9574 Vector 11 Occ=0.000000D+00 E= 8.285536D-01 Symmetry=ag 9575 MO Center= 2.1D-18, 4.9D-18, 7.0D-16, r^2= 2.2D+00 9576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9577 ----- ------------ --------------- ----- ------------ --------------- 9578 9 0.930535 1 N pz 23 -0.930535 2 N pz 9579 6 -0.470662 1 N pz 20 0.470662 2 N pz 9580 2 -0.293182 1 N s 16 -0.293182 2 N s 9581 1 -0.153685 1 N s 15 -0.153685 2 N s 9582 9583 Vector 12 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b3u 9584 MO Center= 2.9D-22, 7.1D-32, 1.6D-17, r^2= 1.8D+00 9585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9586 ----- ------------ --------------- ----- ------------ --------------- 9587 4 0.649335 1 N px 18 0.649335 2 N px 9588 7 -0.620657 1 N px 21 -0.620657 2 N px 9589 9590 Vector 13 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b2u 9591 MO Center= -7.8D-32, 2.8D-18, -8.7D-18, r^2= 1.8D+00 9592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9593 ----- ------------ --------------- ----- ------------ --------------- 9594 5 0.649335 1 N py 19 0.649335 2 N py 9595 8 -0.620657 1 N py 22 -0.620657 2 N py 9596 9597 Vector 14 Occ=0.000000D+00 E= 9.896814D-01 Symmetry=ag 9598 MO Center= -6.6D-19, -3.8D-18, 9.2D-16, r^2= 1.8D+00 9599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9600 ----- ------------ --------------- ----- ------------ --------------- 9601 2 1.041136 1 N s 16 1.041136 2 N s 9602 3 -0.936527 1 N s 17 -0.936527 2 N s 9603 1 0.428167 1 N s 15 0.428167 2 N s 9604 6 -0.260694 1 N pz 20 0.260694 2 N pz 9605 9 0.178972 1 N pz 23 -0.178972 2 N pz 9606 9607 Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g 9608 MO Center= 2.1D-21, 5.7D-35, -7.8D-17, r^2= 2.0D+00 9609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9610 ----- ------------ --------------- ----- ------------ --------------- 9611 7 1.143151 1 N px 21 -1.143151 2 N px 9612 4 -0.730880 1 N px 18 0.730880 2 N px 9613 9614 Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g 9615 MO Center= 1.6D-35, -4.9D-20, 3.5D-17, r^2= 2.0D+00 9616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9617 ----- ------------ --------------- ----- ------------ --------------- 9618 8 1.143151 1 N py 22 -1.143151 2 N py 9619 5 -0.730880 1 N py 19 0.730880 2 N py 9620 9621 Vector 17 Occ=0.000000D+00 E= 1.110349D+00 Symmetry=b1u 9622 MO Center= 4.4D-18, -2.7D-17, 2.1D-15, r^2= 1.2D+00 9623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9624 ----- ------------ --------------- ----- ------------ --------------- 9625 6 0.763251 1 N pz 20 0.763251 2 N pz 9626 9 -0.361336 1 N pz 23 -0.361336 2 N pz 9627 3 0.323670 1 N s 17 -0.323670 2 N s 9628 12 -0.224129 1 N d 0 26 0.224129 2 N d 0 9629 2 -0.185374 1 N s 16 0.185374 2 N s 9630 9631 9632 center of mass 9633 -------------- 9634 x = 0.00000000 y = 0.00000000 z = 0.00000000 9635 9636 moments of inertia (a.u.) 9637 ------------------ 9638 31.378880051634 0.000000000000 0.000000000000 9639 0.000000000000 31.378880051634 0.000000000000 9640 0.000000000000 0.000000000000 0.000000000000 9641 9642 Mulliken analysis of the total density 9643 -------------------------------------- 9644 9645 Atom Charge Shell Charges 9646 ----------- ------ ------------------------------------------------------- 9647 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 9648 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 9649 9650 Multipole analysis of the density wrt the origin 9651 ------------------------------------------------ 9652 9653 L x y z total open nuclear 9654 - - - - ----- ---- ------- 9655 0 0 0 0 -0.000000 0.000000 14.000000 9656 9657 1 1 0 0 0.000000 0.000000 0.000000 9658 1 0 1 0 0.000000 0.000000 0.000000 9659 1 0 0 1 0.000000 0.000000 0.000000 9660 9661 2 2 0 0 -7.597427 0.000000 0.000000 9662 2 1 1 0 0.000000 0.000000 0.000000 9663 2 1 0 1 0.000000 0.000000 0.000000 9664 2 0 2 0 -7.597427 0.000000 0.000000 9665 2 0 1 1 0.000000 0.000000 0.000000 9666 2 0 0 2 -8.682683 0.000000 15.686000 9667 9668 9669 Parallel integral file used 2 records with 0 large values 9670 9671 9672 9673 Four-Index Transformation 9674 ------------------------- 9675 Number of basis functions: 28 9676 Number of shells: 12 9677 Number of occupied orbitals: 7 9678 Number of occ. correlated orbitals: 5 9679 Block length: 16 9680 Superscript MO index range: 3 - 7 9681 Subscript MO index range: 3 - 28 9682 MO coefficients read from: ./n2.movecs 9683 Number of operator matrices in core: 30 9684 Half-transformed integrals produced 9685 9686 Pass: 1 Index range: 3 - 7 Time: 0.13 9687 ------------------------------------------ 9688 MP2 Energy (coupled cluster initial guess) 9689 ------------------------------------------ 9690 Reference energy: -108.949519489918274 9691 MP2 Corr. energy: -0.313220655425927 9692 Total MP2 energy: -109.262740145344196 9693 9694 9695 **************************************************************************** 9696 the segmented parallel ccsd program: 2 nodes 9697 **************************************************************************** 9698 9699 9700 9701 9702 level of theory ccsd(t) 9703 number of core 2 9704 number of occupied 5 9705 number of virtual 21 9706 number of deleted 0 9707 total functions 28 9708 number of shells 12 9709 basis label 566 9710 9711 9712 9713 ***** ccsd parameters ***** 9714 iprt = 0 9715 convi = 0.100E-07 9716 maxit = 20 9717 mxvec = 5 9718 memory 26211692 9719 Restarting from old vector in ./n2.t2 9720 9721 9722------------------------------------------------------------------------- 9723 iter correlation delta rms T2 Non-T2 Main 9724 energy energy error ampl ampl Block 9725 time time time 9726------------------------------------------------------------------------- 9727 g_st2 size: 1 MB 9728 mem. avail 199 MB 9729Memory based method: ST2 is allocated 9730 ST2 array is replicated 0.00s 9731 1 -0.3143702804 -3.144D-01 9.439D-03 0.20 0.00 0.16 9732 g_st2 size: 1 MB 9733 mem. avail 199 MB 9734Memory based method: ST2 is allocated 9735 ST2 array is replicated 0.00s 9736 2 -0.3142620548 1.082D-04 3.808D-04 0.06 0.00 0.02 9737 g_st2 size: 1 MB 9738 mem. avail 199 MB 9739Memory based method: ST2 is allocated 9740 ST2 array is replicated 0.00s 9741 3 -0.3143559816 -9.393D-05 3.531D-04 0.06 0.00 0.02 9742 g_st2 size: 1 MB 9743 mem. avail 199 MB 9744Memory based method: ST2 is allocated 9745 ST2 array is replicated 0.00s 9746 4 -0.3143613274 -5.346D-06 6.615D-05 0.06 0.00 0.02 9747 g_st2 size: 1 MB 9748 mem. avail 199 MB 9749Memory based method: ST2 is allocated 9750 ST2 array is replicated 0.00s 9751 5 -0.3143714948 -1.017D-05 9.040D-06 0.06 0.00 0.02 9752 g_st2 size: 1 MB 9753 mem. avail 199 MB 9754Memory based method: ST2 is allocated 9755 ST2 array is replicated 0.00s 9756 6 -0.3143726387 -1.144D-06 1.470D-06 0.06 0.00 0.02 9757 g_st2 size: 1 MB 9758 mem. avail 199 MB 9759Memory based method: ST2 is allocated 9760 ST2 array is replicated 0.00s 9761 7 -0.3143729224 -2.837D-07 7.492D-07 0.06 0.00 0.02 9762 g_st2 size: 1 MB 9763 mem. avail 199 MB 9764Memory based method: ST2 is allocated 9765 ST2 array is replicated 0.00s 9766 8 -0.3143729858 -6.341D-08 1.155D-07 0.06 0.00 0.02 9767 g_st2 size: 1 MB 9768 mem. avail 199 MB 9769Memory based method: ST2 is allocated 9770 ST2 array is replicated 0.00s 9771 9 -0.3143730066 -2.079D-08 8.913D-08 0.06 0.00 0.02 9772 g_st2 size: 1 MB 9773 mem. avail 199 MB 9774Memory based method: ST2 is allocated 9775 ST2 array is replicated 0.00s 9776 10 -0.3143730077 -1.108D-09 1.233D-08 0.06 0.00 0.02 9777 g_st2 size: 1 MB 9778 mem. avail 199 MB 9779Memory based method: ST2 is allocated 9780 ST2 array is replicated 0.00s 9781 11 -0.3143730077 -2.136D-11 2.315D-09 0.06 0.00 0.02 9782 *************converged************* 9783------------------------------------------------------------------------- 9784 9785 ----------- 9786 CCSD Energy 9787 ----------- 9788 Reference energy: -108.949519489918274 9789 CCSD corr. energy: -0.314373007699686 9790 Total CCSD energy: -109.263892497617960 9791 9792 9793 -------------------------------- 9794 Spin Component Scaled (SCS) CCSD 9795 -------------------------------- 9796 Same spin contribution: -0.067445250902316 9797 Same spin scaling factor: 1.130000000000000 9798 Opposite spin contribution: -0.246927756797370 9799 Opposite spin scaling fact.: 1.270000000000000 9800 SCS-CCSD correlation energy: -0.389811384652277 9801 Total SCS-CCSD energy: -109.339330874570550 9802 memory 26211692 9803 9804 9805*********triples calculation********* 9806 9807nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 9808 memory available/node 26211564 9809 total number of virtual orbitals 21 9810 number of virtuals per integral pass 21 9811 number of integral evaluations 1 9812 number of occupied per triples pass 5 9813 number of triples passes 1 9814 9815 commencing integral evaluation 1 at 24.13 9816 symmetry use T 9817 commencing triples evaluation - blocking 1 9818 Time for integral evaluation pass 1 0.19 9819 Time for triples evaluation pass 1 0.09 9820 9821 pseudo-e(mp4) -0.13354839302420E-01 9822 pseudo-e(mp5) 0.76989539905075E-03 9823 e(t) -0.12584943903369E-01 9824 9825 -------------- 9826 CCSD(T) Energy 9827 -------------- 9828 Reference energy: -108.949519489918274 9829 9830 CCSD corr. energy: -0.314373007699686 9831 T(CCSD) corr. energy: -0.013354839302420 9832 Total CCSD+T(CCSD) energy: -109.277247336920382 9833 9834 CCSD corr. energy: -0.314373007699686 9835 (T) corr. energy: -0.012584943903369 9836 Total CCSD(T) energy: -109.276477441521322 9837 9838 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 9839 aoccsd 1 0.01 0.01 0.01 0.01 0.00 9840 iterdrv 1 0.03 0.03 0.03 0.03 0.00 9841 pampt 11 0.06 0.06 0.06 0.06 0.00 9842 t2pm 11 0.10 0.10 0.10 0.10 0.00 9843 sxy 11 0.02 0.02 0.02 0.02 0.00 9844 ints 3042 0.13 0.13 0.14 0.14 0.00 9845 f_write 78 0.00 0.00 0.00 0.00 0.00 9846 t2eri 429 0.08 0.08 0.08 0.08 0.00 9847 idx2 429 0.12 0.12 0.12 0.12 0.00 9848 idx34 11 0.01 0.01 0.01 0.01 0.00 9849 ht2pm 11 0.06 0.06 0.06 0.06 0.00 9850 itm 11 0.21 0.21 0.21 0.21 0.00 9851 pdiis 11 0.01 0.01 0.01 0.01 0.00 9852 r_read 390 0.00 0.00 0.00 0.00 0.00 9853 triples 1 0.20 0.20 0.20 0.20 0.00 9854 trpdrv 1 0.04 0.04 0.04 0.04 0.00 9855 dovvv 1590 0.02 0.02 0.02 0.02 0.00 9856 doooo 1590 0.01 0.01 0.01 0.01 0.00 9857 tengy 1325 0.01 0.01 0.01 0.01 0.00 9858 Total 1.12 1.12 1.12 1.12 0.00 9859 step 1 energy -109.27647744 9860 NWChem SCF Module 9861 ----------------- 9862 9863 9864 9865 ao basis = "ao basis" 9866 functions = 28 9867 atoms = 2 9868 closed shells = 7 9869 open shells = 0 9870 charge = 0.00 9871 wavefunction = RHF 9872 input vectors = ./n2.movecs 9873 output vectors = ./n2.movecs 9874 use symmetry = T 9875 symmetry adapt = T 9876 lock orbitals = T 9877 9878 9879 Summary of "ao basis" -> "ao basis" (spherical) 9880 ------------------------------------------------------------------------------ 9881 Tag Description Shells Functions and Types 9882 ---------------- ------------------------------ ------ --------------------- 9883 n cc-pvdz 6 14 3s2p1d 9884 9885 9886 Symmetry analysis of basis 9887 -------------------------- 9888 9889 ag 7 9890 au 1 9891 b1g 1 9892 b1u 7 9893 b2g 3 9894 b2u 3 9895 b3g 3 9896 b3u 3 9897 9898 9899 Forming initial guess at 24.4s 9900 9901 9902 Loading old vectors from job with title : 9903 9904 9905 9906 9907 Symmetry analysis of molecular orbitals - initial 9908 ------------------------------------------------- 9909 9910 Numbering of irreducible representations: 9911 9912 1 ag 2 au 3 b1g 4 b1u 5 b2g 9913 6 b2u 7 b3g 8 b3u 9914 9915 Orbital symmetries: 9916 9917 1 ag 2 b1u 3 ag 4 b1u 5 b3u 9918 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 9919 11 ag 12 b3u 13 b2u 14 ag 15 b2g 9920 16 b3g 17 b1u 9921 9922 9923 Starting SCF solution at 24.4s 9924 9925 9926 9927 ---------------------------------------------- 9928 Quadratically convergent ROHF 9929 9930 Convergence threshold : 1.000E-08 9931 Maximum no. of iterations : 30 9932 Final Fock-matrix accuracy: 1.000E-10 9933 ---------------------------------------------- 9934 9935 9936 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 9937 9938 9939 Integral file = ./n2.aoints.0 9940 Record size in doubles = 65536 No. of integs per rec = 43688 9941 Max. records in memory = 2 Max. records in file = 9140 9942 No. of bits per label = 8 No. of bits per value = 64 9943 9944 9945File balance: exchanges= 0 moved= 0 time= 0.0 9946 9947 9948 iter energy gnorm gmax time 9949 ----- ------------------- --------- --------- -------- 9950 1 -108.9528632077 2.46D-02 1.19D-02 22.5 9951 2 -108.9529077507 4.81D-04 2.00D-04 22.5 9952 3 -108.9529077642 3.04D-08 1.78D-08 22.6 9953 4 -108.9529077642 4.06D-10 2.21D-10 22.6 9954 movecs_lock 7 5 9955 movecs_lock 5 7 9956 movecs_lock 9 8 9957 movecs_lock 8 9 9958 movecs_lock 27 26 9959 movecs_lock 26 27 9960 9961 9962 Final RHF results 9963 ------------------ 9964 9965 Total SCF energy = -108.952907764198 9966 One-electron energy = -193.920399038950 9967 Two-electron energy = 61.508167090842 9968 Nuclear repulsion energy = 23.459324183910 9969 9970 Time for solution = 0.3s 9971 9972 9973 9974 Symmetry analysis of molecular orbitals - final 9975 ----------------------------------------------- 9976 9977 Numbering of irreducible representations: 9978 9979 1 ag 2 au 3 b1g 4 b1u 5 b2g 9980 6 b2u 7 b3g 8 b3u 9981 9982 Orbital symmetries: 9983 9984 1 ag 2 b1u 3 ag 4 b1u 5 b3u 9985 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 9986 11 ag 12 b3u 13 b2u 14 ag 15 b2g 9987 16 b3g 17 b1u 9988 9989 Final eigenvalues 9990 ----------------- 9991 9992 1 9993 1 -15.6888 9994 2 -15.6856 9995 3 -1.4656 9996 4 -0.7766 9997 5 -0.6049 9998 6 -0.6049 9999 7 -0.6256 10000 8 0.1716 10001 9 0.1716 10002 10 0.5922 10003 11 0.8229 10004 12 0.8744 10005 13 0.8744 10006 14 0.9914 10007 15 1.0493 10008 16 1.0493 10009 17 1.1328 10010 10011 ROHF Final Molecular Orbital Analysis 10012 ------------------------------------- 10013 10014 Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u 10015 MO Center= -1.1D-23, 1.6D-23, 2.8D-17, r^2= 3.2D-01 10016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10017 ----- ------------ --------------- ----- ------------ --------------- 10018 1 0.708348 1 N s 15 -0.708348 2 N s 10019 10020 Vector 3 Occ=2.000000D+00 E=-1.465591D+00 Symmetry=ag 10021 MO Center= -1.4D-20, -3.2D-20, 5.2D-18, r^2= 4.5D-01 10022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10023 ----- ------------ --------------- ----- ------------ --------------- 10024 2 0.334223 1 N s 16 0.334223 2 N s 10025 6 0.216013 1 N pz 20 -0.216013 2 N pz 10026 3 0.196011 1 N s 17 0.196011 2 N s 10027 10028 Vector 4 Occ=2.000000D+00 E=-7.765683D-01 Symmetry=b1u 10029 MO Center= 3.7D-21, -1.3D-20, -7.0D-17, r^2= 1.3D+00 10030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10031 ----- ------------ --------------- ----- ------------ --------------- 10032 3 0.422171 1 N s 17 -0.422171 2 N s 10033 2 0.328616 1 N s 16 -0.328616 2 N s 10034 6 -0.214448 1 N pz 20 -0.214448 2 N pz 10035 10036 Vector 5 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b3u 10037 MO Center= -1.4D-18, -1.3D-30, 1.2D-17, r^2= 9.1D-01 10038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10039 ----- ------------ --------------- ----- ------------ --------------- 10040 4 0.425850 1 N px 18 0.425850 2 N px 10041 7 0.258613 1 N px 21 0.258613 2 N px 10042 10043 Vector 6 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b2u 10044 MO Center= -5.3D-31, -3.8D-18, 3.3D-17, r^2= 9.1D-01 10045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10046 ----- ------------ --------------- ----- ------------ --------------- 10047 5 0.425850 1 N py 19 0.425850 2 N py 10048 8 0.258613 1 N py 22 0.258613 2 N py 10049 10050 Vector 7 Occ=2.000000D+00 E=-6.255621D-01 Symmetry=ag 10051 MO Center= 5.5D-20, 1.3D-19, 4.9D-17, r^2= 1.3D+00 10052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10053 ----- ------------ --------------- ----- ------------ --------------- 10054 6 0.454441 1 N pz 20 -0.454441 2 N pz 10055 3 -0.329013 1 N s 17 -0.329013 2 N s 10056 9 0.214183 1 N pz 23 -0.214183 2 N pz 10057 10058 Vector 8 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b2g 10059 MO Center= 2.6D-19, -3.1D-33, 1.7D-17, r^2= 1.4D+00 10060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10061 ----- ------------ --------------- ----- ------------ --------------- 10062 7 0.670905 1 N px 21 -0.670905 2 N px 10063 4 0.428674 1 N px 18 -0.428674 2 N px 10064 10065 Vector 9 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b3g 10066 MO Center= 9.1D-34, -1.3D-18, -8.8D-17, r^2= 1.4D+00 10067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10068 ----- ------------ --------------- ----- ------------ --------------- 10069 8 0.670905 1 N py 22 -0.670905 2 N py 10070 5 0.428674 1 N py 19 -0.428674 2 N py 10071 10072 Vector 10 Occ=0.000000D+00 E= 5.921511D-01 Symmetry=b1u 10073 MO Center= 5.4D-20, -1.2D-19, -7.4D-16, r^2= 3.2D+00 10074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10075 ----- ------------ --------------- ----- ------------ --------------- 10076 3 3.849605 1 N s 17 -3.849605 2 N s 10077 9 2.597574 1 N pz 23 2.597574 2 N pz 10078 2 0.169634 1 N s 16 -0.169634 2 N s 10079 10080 Vector 11 Occ=0.000000D+00 E= 8.229245D-01 Symmetry=ag 10081 MO Center= 2.1D-18, 4.9D-18, 4.9D-17, r^2= 2.2D+00 10082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10083 ----- ------------ --------------- ----- ------------ --------------- 10084 9 0.940671 1 N pz 23 -0.940671 2 N pz 10085 6 -0.463637 1 N pz 20 0.463637 2 N pz 10086 2 -0.299097 1 N s 16 -0.299097 2 N s 10087 1 -0.156497 1 N s 15 -0.156497 2 N s 10088 10089 Vector 12 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b3u 10090 MO Center= 5.0D-21, -1.3D-31, 1.3D-17, r^2= 1.7D+00 10091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10092 ----- ------------ --------------- ----- ------------ --------------- 10093 4 0.644686 1 N px 18 0.644686 2 N px 10094 7 -0.620156 1 N px 21 -0.620156 2 N px 10095 10096 Vector 13 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b2u 10097 MO Center= -5.7D-32, 2.7D-18, 1.4D-17, r^2= 1.7D+00 10098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10099 ----- ------------ --------------- ----- ------------ --------------- 10100 5 0.644686 1 N py 19 0.644686 2 N py 10101 8 -0.620156 1 N py 22 -0.620156 2 N py 10102 10103 Vector 14 Occ=0.000000D+00 E= 9.913501D-01 Symmetry=ag 10104 MO Center= -6.7D-19, -3.8D-18, -7.3D-17, r^2= 1.8D+00 10105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10106 ----- ------------ --------------- ----- ------------ --------------- 10107 2 1.039323 1 N s 16 1.039323 2 N s 10108 3 -0.934544 1 N s 17 -0.934544 2 N s 10109 1 0.427423 1 N s 15 0.427423 2 N s 10110 6 -0.266392 1 N pz 20 0.266392 2 N pz 10111 9 0.180843 1 N pz 23 -0.180843 2 N pz 10112 10113 Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g 10114 MO Center= 3.0D-24, -2.6D-43, 1.1D-16, r^2= 2.0D+00 10115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10116 ----- ------------ --------------- ----- ------------ --------------- 10117 7 1.152489 1 N px 21 -1.152489 2 N px 10118 4 -0.732077 1 N px 18 0.732077 2 N px 10119 10120 Vector 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g 10121 MO Center= -1.4D-35, 6.1D-20, -6.3D-17, r^2= 2.0D+00 10122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10123 ----- ------------ --------------- ----- ------------ --------------- 10124 8 1.152489 1 N py 22 -1.152489 2 N py 10125 5 -0.732077 1 N py 19 0.732077 2 N py 10126 10127 Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u 10128 MO Center= 4.5D-18, -2.8D-17, 1.9D-15, r^2= 1.2D+00 10129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10130 ----- ------------ --------------- ----- ------------ --------------- 10131 6 0.758495 1 N pz 20 0.758495 2 N pz 10132 3 0.533462 1 N s 17 -0.533462 2 N s 10133 9 -0.247438 1 N pz 23 -0.247438 2 N pz 10134 12 -0.228451 1 N d 0 26 0.228451 2 N d 0 10135 2 -0.211691 1 N s 16 0.211691 2 N s 10136 10137 10138 center of mass 10139 -------------- 10140 x = 0.00000000 y = 0.00000000 z = 0.00000000 10141 10142 moments of inertia (a.u.) 10143 ------------------ 10144 30.546005849931 0.000000000000 0.000000000000 10145 0.000000000000 30.546005849931 0.000000000000 10146 0.000000000000 0.000000000000 0.000000000000 10147 10148 Mulliken analysis of the total density 10149 -------------------------------------- 10150 10151 Atom Charge Shell Charges 10152 ----------- ------ ------------------------------------------------------- 10153 1 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 10154 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 10155 10156 Multipole analysis of the density wrt the origin 10157 ------------------------------------------------ 10158 10159 L x y z total open nuclear 10160 - - - - ----- ---- ------- 10161 0 0 0 0 -0.000000 0.000000 14.000000 10162 10163 1 1 0 0 0.000000 0.000000 0.000000 10164 1 0 1 0 0.000000 0.000000 0.000000 10165 1 0 0 1 0.000000 0.000000 0.000000 10166 10167 2 2 0 0 -7.559191 0.000000 0.000000 10168 2 1 1 0 0.000000 0.000000 0.000000 10169 2 1 0 1 0.000000 0.000000 0.000000 10170 2 0 2 0 -7.559191 0.000000 0.000000 10171 2 0 1 1 0.000000 0.000000 0.000000 10172 2 0 0 2 -8.672440 0.000000 15.269655 10173 10174 10175 Parallel integral file used 2 records with 0 large values 10176 10177 10178 10179 Four-Index Transformation 10180 ------------------------- 10181 Number of basis functions: 28 10182 Number of shells: 12 10183 Number of occupied orbitals: 7 10184 Number of occ. correlated orbitals: 5 10185 Block length: 16 10186 Superscript MO index range: 3 - 7 10187 Subscript MO index range: 3 - 28 10188 MO coefficients read from: ./n2.movecs 10189 Number of operator matrices in core: 30 10190 Half-transformed integrals produced 10191 10192 Pass: 1 Index range: 3 - 7 Time: 0.13 10193 ------------------------------------------ 10194 MP2 Energy (coupled cluster initial guess) 10195 ------------------------------------------ 10196 Reference energy: -108.952907764198301 10197 MP2 Corr. energy: -0.308601220339884 10198 Total MP2 energy: -109.261508984538182 10199 10200 10201 **************************************************************************** 10202 the segmented parallel ccsd program: 2 nodes 10203 **************************************************************************** 10204 10205 10206 10207 10208 level of theory ccsd(t) 10209 number of core 2 10210 number of occupied 5 10211 number of virtual 21 10212 number of deleted 0 10213 total functions 28 10214 number of shells 12 10215 basis label 566 10216 10217 10218 10219 ***** ccsd parameters ***** 10220 iprt = 0 10221 convi = 0.100E-07 10222 maxit = 20 10223 mxvec = 5 10224 memory 26211692 10225 Restarting from old vector in ./n2.t2 10226 10227 10228------------------------------------------------------------------------- 10229 iter correlation delta rms T2 Non-T2 Main 10230 energy energy error ampl ampl Block 10231 time time time 10232------------------------------------------------------------------------- 10233 g_st2 size: 1 MB 10234 mem. avail 199 MB 10235Memory based method: ST2 is allocated 10236 ST2 array is replicated 0.00s 10237 1 -0.3109868514 -3.110D-01 9.381D-03 0.20 0.00 0.16 10238 g_st2 size: 1 MB 10239 mem. avail 199 MB 10240Memory based method: ST2 is allocated 10241 ST2 array is replicated 0.00s 10242 2 -0.3110802536 -9.340D-05 4.064D-04 0.06 0.00 0.02 10243 g_st2 size: 1 MB 10244 mem. avail 199 MB 10245Memory based method: ST2 is allocated 10246 ST2 array is replicated 0.00s 10247 3 -0.3109937892 8.646D-05 3.206D-04 0.06 0.00 0.02 10248 g_st2 size: 1 MB 10249 mem. avail 199 MB 10250Memory based method: ST2 is allocated 10251 ST2 array is replicated 0.00s 10252 4 -0.3109875884 6.201D-06 6.184D-05 0.06 0.00 0.02 10253 g_st2 size: 1 MB 10254 mem. avail 199 MB 10255Memory based method: ST2 is allocated 10256 ST2 array is replicated 0.00s 10257 5 -0.3109782679 9.321D-06 9.155D-06 0.06 0.00 0.02 10258 g_st2 size: 1 MB 10259 mem. avail 199 MB 10260Memory based method: ST2 is allocated 10261 ST2 array is replicated 0.00s 10262 6 -0.3109772467 1.021D-06 9.036D-07 0.06 0.00 0.02 10263 g_st2 size: 1 MB 10264 mem. avail 199 MB 10265Memory based method: ST2 is allocated 10266 ST2 array is replicated 0.00s 10267 7 -0.3109769820 2.647D-07 6.802D-07 0.06 0.00 0.02 10268 g_st2 size: 1 MB 10269 mem. avail 199 MB 10270Memory based method: ST2 is allocated 10271 ST2 array is replicated 0.00s 10272 8 -0.3109769260 5.601D-08 5.642D-08 0.06 0.00 0.02 10273 g_st2 size: 1 MB 10274 mem. avail 199 MB 10275Memory based method: ST2 is allocated 10276 ST2 array is replicated 0.00s 10277 9 -0.3109769071 1.888D-08 7.684D-08 0.06 0.00 0.02 10278 g_st2 size: 1 MB 10279 mem. avail 199 MB 10280Memory based method: ST2 is allocated 10281 ST2 array is replicated 0.00s 10282 10 -0.3109769062 9.136D-10 1.109D-08 0.06 0.00 0.02 10283 g_st2 size: 1 MB 10284 mem. avail 199 MB 10285Memory based method: ST2 is allocated 10286 ST2 array is replicated 0.00s 10287 11 -0.3109769061 4.648D-11 1.993D-09 0.06 0.00 0.02 10288 *************converged************* 10289------------------------------------------------------------------------- 10290 10291 ----------- 10292 CCSD Energy 10293 ----------- 10294 Reference energy: -108.952907764198301 10295 CCSD corr. energy: -0.310976906127850 10296 Total CCSD energy: -109.263884670326149 10297 10298 10299 -------------------------------- 10300 Spin Component Scaled (SCS) CCSD 10301 -------------------------------- 10302 Same spin contribution: -0.066951409768019 10303 Same spin scaling factor: 1.130000000000000 10304 Opposite spin contribution: -0.244025496359831 10305 Opposite spin scaling fact.: 1.270000000000000 10306 SCS-CCSD correlation energy: -0.385567473414846 10307 Total SCS-CCSD energy: -109.338475237613153 10308 memory 26211692 10309 10310 10311*********triples calculation********* 10312 10313nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 10314 memory available/node 26211564 10315 total number of virtual orbitals 21 10316 number of virtuals per integral pass 21 10317 number of integral evaluations 1 10318 number of occupied per triples pass 5 10319 number of triples passes 1 10320 10321 commencing integral evaluation 1 at 25.79 10322 symmetry use T 10323 commencing triples evaluation - blocking 1 10324 Time for integral evaluation pass 1 0.19 10325 Time for triples evaluation pass 1 0.09 10326 10327 pseudo-e(mp4) -0.12804843189124E-01 10328 pseudo-e(mp5) 0.70425590375220E-03 10329 e(t) -0.12100587285371E-01 10330 10331 -------------- 10332 CCSD(T) Energy 10333 -------------- 10334 Reference energy: -108.952907764198301 10335 10336 CCSD corr. energy: -0.310976906127850 10337 T(CCSD) corr. energy: -0.012804843189124 10338 Total CCSD+T(CCSD) energy: -109.276689513515279 10339 10340 CCSD corr. energy: -0.310976906127850 10341 (T) corr. energy: -0.012100587285371 10342 Total CCSD(T) energy: -109.275985257611524 10343 10344 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 10345 aoccsd 1 0.01 0.01 0.01 0.01 0.00 10346 iterdrv 1 0.03 0.03 0.03 0.03 0.00 10347 pampt 11 0.06 0.06 0.06 0.06 0.00 10348 t2pm 11 0.10 0.10 0.10 0.10 0.00 10349 sxy 11 0.02 0.02 0.02 0.02 0.00 10350 ints 3042 0.13 0.13 0.14 0.14 0.00 10351 f_write 78 0.00 0.00 0.00 0.00 0.00 10352 t2eri 429 0.08 0.08 0.08 0.08 0.00 10353 idx2 429 0.11 0.11 0.11 0.12 0.00 10354 idx34 11 0.01 0.01 0.01 0.01 0.00 10355 ht2pm 11 0.06 0.06 0.06 0.06 0.00 10356 itm 11 0.20 0.20 0.20 0.20 0.00 10357 pdiis 11 0.01 0.01 0.01 0.01 0.00 10358 r_read 390 0.00 0.00 0.00 0.00 0.00 10359 triples 1 0.20 0.20 0.20 0.20 0.00 10360 trpdrv 1 0.04 0.04 0.05 0.05 0.00 10361 dovvv 1620 0.02 0.02 0.02 0.02 0.00 10362 doooo 1620 0.01 0.01 0.01 0.01 0.00 10363 tengy 1350 0.01 0.01 0.01 0.01 0.00 10364 Total 1.11 1.11 1.11 1.11 0.00 10365 step -1 energy -109.27598526 10366 gradient -0.024609 10367 10368 10369 CCSD ENERGY GRADIENTS 10370 10371 atom coordinates gradient 10372 x y z x y z 10373 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.017401 10374 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.017401 10375 10376 10377 10378 Deleting state for ccsd(t) with suffix numg 10379 ./n2.movecs 10380 10381 10382@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 10383@ ---- ---------------- -------- -------- -------- -------- -------- -------- 10384@ 0 -109.27638306 0.0D+00 0.01740 0.01740 0.00000 0.00000 26.1 10385 10386 10387 10388 10389 Z-matrix (autoz) 10390 -------- 10391 10392 Units are Angstrom for bonds and degrees for angles 10393 10394 Type Name I J K L M Value Gradient 10395 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 10396 1 Stretch 1 2 1.11279 -0.01740 10397 10398 NWChem SCF Module 10399 ----------------- 10400 10401 10402 10403 ao basis = "ao basis" 10404 functions = 28 10405 atoms = 2 10406 closed shells = 7 10407 open shells = 0 10408 charge = 0.00 10409 wavefunction = RHF 10410 input vectors = ./n2.movecs 10411 output vectors = ./n2.movecs 10412 use symmetry = T 10413 symmetry adapt = T 10414 lock orbitals = T 10415 10416 10417 Summary of "ao basis" -> "ao basis" (spherical) 10418 ------------------------------------------------------------------------------ 10419 Tag Description Shells Functions and Types 10420 ---------------- ------------------------------ ------ --------------------- 10421 n cc-pvdz 6 14 3s2p1d 10422 10423 10424 Symmetry analysis of basis 10425 -------------------------- 10426 10427 ag 7 10428 au 1 10429 b1g 1 10430 b1u 7 10431 b2g 3 10432 b2u 3 10433 b3g 3 10434 b3u 3 10435 10436 10437 Forming initial guess at 26.1s 10438 10439 10440 Loading old vectors from job with title : 10441 10442 10443 10444 10445 Symmetry analysis of molecular orbitals - initial 10446 ------------------------------------------------- 10447 10448 Numbering of irreducible representations: 10449 10450 1 ag 2 au 3 b1g 4 b1u 5 b2g 10451 6 b2u 7 b3g 8 b3u 10452 10453 Orbital symmetries: 10454 10455 1 ag 2 b1u 3 ag 4 b1u 5 b3u 10456 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 10457 11 ag 12 b3u 13 b2u 14 ag 15 b2g 10458 16 b3g 17 b1u 10459 10460 10461 Starting SCF solution at 26.1s 10462 10463 10464 10465 ---------------------------------------------- 10466 Quadratically convergent ROHF 10467 10468 Convergence threshold : 1.000E-08 10469 Maximum no. of iterations : 30 10470 Final Fock-matrix accuracy: 1.000E-10 10471 ---------------------------------------------- 10472 10473 10474 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 10475 10476 10477 Integral file = ./n2.aoints.0 10478 Record size in doubles = 65536 No. of integs per rec = 43688 10479 Max. records in memory = 2 Max. records in file = 9140 10480 No. of bits per label = 8 No. of bits per value = 64 10481 10482 10483File balance: exchanges= 0 moved= 0 time= 0.0 10484 10485 10486 iter energy gnorm gmax time 10487 ----- ------------------- --------- --------- -------- 10488 1 -108.9498880113 1.94D-02 9.34D-03 24.1 10489 2 -108.9499161155 3.54D-05 1.96D-05 24.1 10490 3 -108.9499161156 1.46D-10 7.30D-11 24.1 10491 movecs_lock 7 5 10492 movecs_lock 5 7 10493 movecs_lock 9 8 10494 movecs_lock 8 9 10495 movecs_lock 22 21 10496 movecs_lock 21 22 10497 movecs_lock 27 26 10498 movecs_lock 26 27 10499 10500 10501 Final RHF results 10502 ------------------ 10503 10504 Total SCF energy = -108.949916115591 10505 One-electron energy = -193.368152603376 10506 Two-electron energy = 61.241233211108 10507 Nuclear repulsion energy = 23.177003276676 10508 10509 Time for solution = 0.3s 10510 10511 10512 10513 Symmetry analysis of molecular orbitals - final 10514 ----------------------------------------------- 10515 10516 Numbering of irreducible representations: 10517 10518 1 ag 2 au 3 b1g 4 b1u 5 b2g 10519 6 b2u 7 b3g 8 b3u 10520 10521 Orbital symmetries: 10522 10523 1 ag 2 b1u 3 ag 4 b1u 5 b3u 10524 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 10525 11 ag 12 b3u 13 b2u 14 ag 15 b2g 10526 16 b3g 17 b1u 10527 10528 Final eigenvalues 10529 ----------------- 10530 10531 1 10532 1 -15.6931 10533 2 -15.6901 10534 3 -1.4557 10535 4 -0.7809 10536 5 -0.5994 10537 6 -0.5994 10538 7 -0.6244 10539 8 0.1646 10540 9 0.1646 10541 10 0.5874 10542 11 0.8280 10543 12 0.8780 10544 13 0.8780 10545 14 0.9898 10546 15 1.0464 10547 16 1.0464 10548 17 1.1126 10549 10550 ROHF Final Molecular Orbital Analysis 10551 ------------------------------------- 10552 10553 Vector 2 Occ=2.000000D+00 E=-1.569006D+01 Symmetry=b1u 10554 MO Center= 1.8D-23, -2.7D-23, -8.2D-17, r^2= 3.3D-01 10555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10556 ----- ------------ --------------- ----- ------------ --------------- 10557 1 0.708275 1 N s 15 -0.708275 2 N s 10558 10559 Vector 3 Occ=2.000000D+00 E=-1.455728D+00 Symmetry=ag 10560 MO Center= -4.8D-21, -1.1D-20, -5.6D-18, r^2= 4.5D-01 10561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10562 ----- ------------ --------------- ----- ------------ --------------- 10563 2 0.334447 1 N s 16 0.334447 2 N s 10564 6 0.212797 1 N pz 20 -0.212797 2 N pz 10565 3 0.199492 1 N s 17 0.199492 2 N s 10566 10567 Vector 4 Occ=2.000000D+00 E=-7.808970D-01 Symmetry=b1u 10568 MO Center= -8.9D-38, 1.4D-37, -3.0D-18, r^2= 1.3D+00 10569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10570 ----- ------------ --------------- ----- ------------ --------------- 10571 3 0.422619 1 N s 17 -0.422619 2 N s 10572 2 0.330674 1 N s 16 -0.330674 2 N s 10573 6 -0.211781 1 N pz 20 -0.211781 2 N pz 10574 10575 Vector 5 Occ=2.000000D+00 E=-5.993638D-01 Symmetry=b3u 10576 MO Center= -1.4D-18, -1.4D-30, 1.4D-17, r^2= 9.2D-01 10577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10578 ----- ------------ --------------- ----- ------------ --------------- 10579 4 0.424843 1 N px 18 0.424843 2 N px 10580 7 0.261560 1 N px 21 0.261560 2 N px 10581 10582 Vector 6 Occ=2.000000D+00 E=-5.993638D-01 Symmetry=b2u 10583 MO Center= -5.2D-31, -3.8D-18, -4.5D-17, r^2= 9.2D-01 10584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10585 ----- ------------ --------------- ----- ------------ --------------- 10586 5 0.424843 1 N py 19 0.424843 2 N py 10587 8 0.261560 1 N py 22 0.261560 2 N py 10588 10589 Vector 7 Occ=2.000000D+00 E=-6.243528D-01 Symmetry=ag 10590 MO Center= 2.4D-20, 5.7D-20, -3.1D-17, r^2= 1.3D+00 10591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10592 ----- ------------ --------------- ----- ------------ --------------- 10593 6 0.454763 1 N pz 20 -0.454763 2 N pz 10594 3 -0.326059 1 N s 17 -0.326059 2 N s 10595 9 0.215789 1 N pz 23 -0.215789 2 N pz 10596 10597 Vector 8 Occ=0.000000D+00 E= 1.646064D-01 Symmetry=b2g 10598 MO Center= 3.2D-19, -3.2D-33, -5.1D-17, r^2= 1.4D+00 10599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10600 ----- ------------ --------------- ----- ------------ --------------- 10601 7 0.659739 1 N px 21 -0.659739 2 N px 10602 4 0.430235 1 N px 18 -0.430235 2 N px 10603 10604 Vector 9 Occ=0.000000D+00 E= 1.646064D-01 Symmetry=b3g 10605 MO Center= 8.8D-34, -1.4D-18, 2.6D-17, r^2= 1.4D+00 10606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10607 ----- ------------ --------------- ----- ------------ --------------- 10608 8 0.659739 1 N py 22 -0.659739 2 N py 10609 5 0.430235 1 N py 19 -0.430235 2 N py 10610 10611 Vector 10 Occ=0.000000D+00 E= 5.874301D-01 Symmetry=b1u 10612 MO Center= 2.3D-20, -5.2D-20, -1.4D-16, r^2= 3.2D+00 10613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10614 ----- ------------ --------------- ----- ------------ --------------- 10615 3 3.687732 1 N s 17 -3.687732 2 N s 10616 9 2.533304 1 N pz 23 2.533304 2 N pz 10617 2 0.171417 1 N s 16 -0.171417 2 N s 10618 10619 Vector 11 Occ=0.000000D+00 E= 8.279851D-01 Symmetry=ag 10620 MO Center= 2.1D-18, 4.9D-18, -6.1D-16, r^2= 2.2D+00 10621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10622 ----- ------------ --------------- ----- ------------ --------------- 10623 9 0.931528 1 N pz 23 -0.931528 2 N pz 10624 6 -0.469947 1 N pz 20 0.469947 2 N pz 10625 2 -0.293823 1 N s 16 -0.293823 2 N s 10626 1 -0.153988 1 N s 15 -0.153988 2 N s 10627 10628 Vector 12 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b3u 10629 MO Center= 1.9D-21, -3.8D-33, -2.5D-17, r^2= 1.8D+00 10630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10631 ----- ------------ --------------- ----- ------------ --------------- 10632 4 0.648873 1 N px 18 0.648873 2 N px 10633 7 -0.620607 1 N px 21 -0.620607 2 N px 10634 10635 Vector 13 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b2u 10636 MO Center= -7.6D-32, 2.7D-18, 7.8D-18, r^2= 1.8D+00 10637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10638 ----- ------------ --------------- ----- ------------ --------------- 10639 5 0.648873 1 N py 19 0.648873 2 N py 10640 8 -0.620607 1 N py 22 -0.620607 2 N py 10641 10642 Vector 14 Occ=0.000000D+00 E= 9.898438D-01 Symmetry=ag 10643 MO Center= -6.6D-19, -3.8D-18, 6.8D-16, r^2= 1.8D+00 10644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10645 ----- ------------ --------------- ----- ------------ --------------- 10646 2 1.040942 1 N s 16 1.040942 2 N s 10647 3 -0.936329 1 N s 17 -0.936329 2 N s 10648 1 0.428087 1 N s 15 0.428087 2 N s 10649 6 -0.261289 1 N pz 20 0.261289 2 N pz 10650 9 0.179202 1 N pz 23 -0.179202 2 N pz 10651 10652 Vector 15 Occ=0.000000D+00 E= 1.046350D+00 Symmetry=b2g 10653 MO Center= -4.2D-21, 6.3D-43, -2.1D-17, r^2= 2.0D+00 10654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10655 ----- ------------ --------------- ----- ------------ --------------- 10656 7 1.144079 1 N px 21 -1.144079 2 N px 10657 4 -0.731002 1 N px 18 0.731002 2 N px 10658 10659 Vector 16 Occ=0.000000D+00 E= 1.046350D+00 Symmetry=b3g 10660 MO Center= 1.3D-35, -4.2D-20, 3.0D-17, r^2= 2.0D+00 10661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10662 ----- ------------ --------------- ----- ------------ --------------- 10663 8 1.144079 1 N py 22 -1.144079 2 N py 10664 5 -0.731002 1 N py 19 0.731002 2 N py 10665 10666 Vector 17 Occ=0.000000D+00 E= 1.112569D+00 Symmetry=b1u 10667 MO Center= 4.5D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 10668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10669 ----- ------------ --------------- ----- ------------ --------------- 10670 6 0.762824 1 N pz 20 0.762824 2 N pz 10671 9 -0.350192 1 N pz 23 -0.350192 2 N pz 10672 3 0.343797 1 N s 17 -0.343797 2 N s 10673 12 -0.224579 1 N d 0 26 0.224579 2 N d 0 10674 2 -0.187860 1 N s 16 0.187860 2 N s 10675 10676 10677 center of mass 10678 -------------- 10679 x = 0.00000000 y = 0.00000000 z = 0.00000000 10680 10681 moments of inertia (a.u.) 10682 ------------------ 10683 31.294704845145 0.000000000000 0.000000000000 10684 0.000000000000 31.294704845145 0.000000000000 10685 0.000000000000 0.000000000000 0.000000000000 10686 10687 Mulliken analysis of the total density 10688 -------------------------------------- 10689 10690 Atom Charge Shell Charges 10691 ----------- ------ ------------------------------------------------------- 10692 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 10693 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 10694 10695 Multipole analysis of the density wrt the origin 10696 ------------------------------------------------ 10697 10698 L x y z total open nuclear 10699 - - - - ----- ---- ------- 10700 0 0 0 0 -0.000000 0.000000 14.000000 10701 10702 1 1 0 0 0.000000 0.000000 0.000000 10703 1 0 1 0 0.000000 0.000000 0.000000 10704 1 0 0 1 0.000000 0.000000 0.000000 10705 10706 2 2 0 0 -7.593619 0.000000 0.000000 10707 2 1 1 0 0.000000 0.000000 0.000000 10708 2 1 0 1 0.000000 0.000000 0.000000 10709 2 0 2 0 -7.593619 0.000000 0.000000 10710 2 0 1 1 0.000000 0.000000 0.000000 10711 2 0 0 2 -8.681706 0.000000 15.643922 10712 10713 10714 Parallel integral file used 2 records with 0 large values 10715 10716 10717 10718 Four-Index Transformation 10719 ------------------------- 10720 Number of basis functions: 28 10721 Number of shells: 12 10722 Number of occupied orbitals: 7 10723 Number of occ. correlated orbitals: 5 10724 Block length: 16 10725 Superscript MO index range: 3 - 7 10726 Subscript MO index range: 3 - 28 10727 MO coefficients read from: ./n2.movecs 10728 Number of operator matrices in core: 30 10729 Half-transformed integrals produced 10730 10731 Pass: 1 Index range: 3 - 7 Time: 0.13 10732 ------------------------------------------ 10733 MP2 Energy (coupled cluster initial guess) 10734 ------------------------------------------ 10735 Reference energy: -108.949916115591421 10736 MP2 Corr. energy: -0.312751481483889 10737 Total MP2 energy: -109.262667597075307 10738 10739 10740 **************************************************************************** 10741 the segmented parallel ccsd program: 2 nodes 10742 **************************************************************************** 10743 10744 10745 10746 10747 level of theory ccsd(t) 10748 number of core 2 10749 number of occupied 5 10750 number of virtual 21 10751 number of deleted 0 10752 total functions 28 10753 number of shells 12 10754 basis label 566 10755 10756 10757 10758 ***** ccsd parameters ***** 10759 iprt = 0 10760 convi = 0.100E-07 10761 maxit = 20 10762 mxvec = 5 10763 memory 26211876 10764 Restarting from old vector in ./n2.t2 10765 10766 10767------------------------------------------------------------------------- 10768 iter correlation delta rms T2 Non-T2 Main 10769 energy energy error ampl ampl Block 10770 time time time 10771------------------------------------------------------------------------- 10772 g_st2 size: 1 MB 10773 mem. avail 199 MB 10774Memory based method: ST2 is allocated 10775 ST2 array is replicated 0.00s 10776 1 -0.3140276075 -3.140D-01 7.538D-03 0.20 0.00 0.16 10777 g_st2 size: 1 MB 10778 mem. avail 199 MB 10779Memory based method: ST2 is allocated 10780 ST2 array is replicated 0.00s 10781 2 -0.3139423640 8.524D-05 3.067D-04 0.06 0.00 0.02 10782 g_st2 size: 1 MB 10783 mem. avail 199 MB 10784Memory based method: ST2 is allocated 10785 ST2 array is replicated 0.00s 10786 3 -0.3140167970 -7.443D-05 2.795D-04 0.06 0.00 0.02 10787 g_st2 size: 1 MB 10788 mem. avail 199 MB 10789Memory based method: ST2 is allocated 10790 ST2 array is replicated 0.00s 10791 4 -0.3140211422 -4.345D-06 5.253D-05 0.06 0.00 0.02 10792 g_st2 size: 1 MB 10793 mem. avail 199 MB 10794Memory based method: ST2 is allocated 10795 ST2 array is replicated 0.00s 10796 5 -0.3140291973 -8.055D-06 7.258D-06 0.06 0.00 0.02 10797 g_st2 size: 1 MB 10798 mem. avail 199 MB 10799Memory based method: ST2 is allocated 10800 ST2 array is replicated 0.00s 10801 6 -0.3140301012 -9.040D-07 1.133D-06 0.06 0.00 0.02 10802 g_st2 size: 1 MB 10803 mem. avail 199 MB 10804Memory based method: ST2 is allocated 10805 ST2 array is replicated 0.00s 10806 7 -0.3140303263 -2.251D-07 5.929D-07 0.06 0.00 0.02 10807 g_st2 size: 1 MB 10808 mem. avail 199 MB 10809Memory based method: ST2 is allocated 10810 ST2 array is replicated 0.00s 10811 8 -0.3140303764 -5.005D-08 8.799D-08 0.06 0.00 0.02 10812 g_st2 size: 1 MB 10813 mem. avail 199 MB 10814Memory based method: ST2 is allocated 10815 ST2 array is replicated 0.00s 10816 9 -0.3140303928 -1.646D-08 7.019D-08 0.06 0.00 0.02 10817 g_st2 size: 1 MB 10818 mem. avail 199 MB 10819Memory based method: ST2 is allocated 10820 ST2 array is replicated 0.00s 10821 10 -0.3140303937 -8.685D-10 9.747D-09 0.06 0.00 0.02 10822 *************converged************* 10823------------------------------------------------------------------------- 10824 10825 ----------- 10826 CCSD Energy 10827 ----------- 10828 Reference energy: -108.949916115591421 10829 CCSD corr. energy: -0.314030393693761 10830 Total CCSD energy: -109.263946509285176 10831 10832 10833 -------------------------------- 10834 Spin Component Scaled (SCS) CCSD 10835 -------------------------------- 10836 Same spin contribution: -0.067396044254657 10837 Same spin scaling factor: 1.130000000000000 10838 Opposite spin contribution: -0.246634349439103 10839 Opposite spin scaling fact.: 1.270000000000000 10840 SCS-CCSD correlation energy: -0.389383153795424 10841 Total SCS-CCSD energy: -109.339299269386842 10842 memory 26211876 10843 10844 10845*********triples calculation********* 10846 10847nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211748 10848 memory available/node 26211748 10849 total number of virtual orbitals 21 10850 number of virtuals per integral pass 21 10851 number of integral evaluations 1 10852 number of occupied per triples pass 5 10853 number of triples passes 1 10854 10855 commencing integral evaluation 1 at 27.38 10856 symmetry use T 10857 commencing triples evaluation - blocking 1 10858 Time for integral evaluation pass 1 0.19 10859 Time for triples evaluation pass 1 0.09 10860 10861 pseudo-e(mp4) -0.13298634346886E-01 10862 pseudo-e(mp5) 0.76310472121892E-03 10863 e(t) -0.12535529625667E-01 10864 10865 -------------- 10866 CCSD(T) Energy 10867 -------------- 10868 Reference energy: -108.949916115591421 10869 10870 CCSD corr. energy: -0.314030393693761 10871 T(CCSD) corr. energy: -0.013298634346886 10872 Total CCSD+T(CCSD) energy: -109.277245143632058 10873 10874 CCSD corr. energy: -0.314030393693761 10875 (T) corr. energy: -0.012535529625667 10876 Total CCSD(T) energy: -109.276482038910842 10877 10878 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 10879 aoccsd 1 0.01 0.01 0.01 0.01 0.00 10880 iterdrv 1 0.02 0.02 0.03 0.03 0.00 10881 pampt 10 0.05 0.05 0.05 0.05 0.00 10882 t2pm 10 0.09 0.09 0.09 0.09 0.00 10883 sxy 10 0.02 0.02 0.02 0.02 0.00 10884 ints 3042 0.13 0.13 0.13 0.14 0.00 10885 f_write 78 0.00 0.00 0.00 0.00 0.00 10886 t2eri 390 0.08 0.07 0.07 0.08 0.00 10887 idx2 390 0.10 0.10 0.10 0.11 0.00 10888 idx34 10 0.01 0.01 0.01 0.01 0.00 10889 ht2pm 10 0.06 0.06 0.06 0.06 0.00 10890 itm 10 0.19 0.19 0.19 0.19 0.00 10891 pdiis 10 0.01 0.01 0.01 0.01 0.00 10892 r_read 351 0.00 0.00 0.00 0.00 0.00 10893 triples 1 0.20 0.20 0.20 0.20 0.00 10894 trpdrv 1 0.04 0.04 0.05 0.05 0.00 10895 dovvv 1710 0.03 0.02 0.02 0.03 0.00 10896 doooo 1710 0.01 0.01 0.01 0.01 0.00 10897 tengy 1425 0.01 0.01 0.01 0.01 0.00 10898 Total 1.06 1.06 1.06 1.06 0.00 10899 Line search: 10900 step= 1.00 grad=-2.0D-04 hess= 9.8D-05 energy= -109.276482 mode=accept 10901 new step= 1.00 predicted energy= -109.276482 10902 10903 -------- 10904 Step 1 10905 -------- 10906 10907 10908 Geometry "geometry" -> "geometry" 10909 --------------------------------- 10910 10911 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 10912 10913 No. Tag Charge X Y Z 10914 ---- ---------------- ---------- -------------- -------------- -------------- 10915 1 n 7.0000 0.00000000 0.00000000 -0.55938391 10916 2 n 7.0000 0.00000000 0.00000000 0.55938391 10917 10918 Atomic Mass 10919 ----------- 10920 10921 n 14.003070 10922 10923 10924 Effective nuclear repulsion energy (a.u.) 23.1770032767 10925 10926 Nuclear Dipole moment (a.u.) 10927 ---------------------------- 10928 X Y Z 10929 ---------------- ---------------- ---------------- 10930 0.0000000000 0.0000000000 0.0000000000 10931 10932 Symmetry information 10933 -------------------- 10934 10935 Group name D2h 10936 Group number 26 10937 Group order 8 10938 No. of unique centers 1 10939 10940 Symmetry unique atoms 10941 10942 1 10943 10944 NWChem Numerical Gradients Module 10945 --------------------------------- 10946 10947 10948 No. of totally-symmetric internal modes = 1 10949 10950 NWChem SCF Module 10951 ----------------- 10952 10953 10954 10955 ao basis = "ao basis" 10956 functions = 28 10957 atoms = 2 10958 closed shells = 7 10959 open shells = 0 10960 charge = 0.00 10961 wavefunction = RHF 10962 input vectors = ./n2.movecs 10963 output vectors = ./n2.movecs 10964 use symmetry = T 10965 symmetry adapt = T 10966 lock orbitals = T 10967 10968 10969 Summary of "ao basis" -> "ao basis" (spherical) 10970 ------------------------------------------------------------------------------ 10971 Tag Description Shells Functions and Types 10972 ---------------- ------------------------------ ------ --------------------- 10973 n cc-pvdz 6 14 3s2p1d 10974 10975 10976 Symmetry analysis of basis 10977 -------------------------- 10978 10979 ag 7 10980 au 1 10981 b1g 1 10982 b1u 7 10983 b2g 3 10984 b2u 3 10985 b3g 3 10986 b3u 3 10987 10988 10989 The SCF is already converged 10990 10991 Total SCF energy = -108.949916115591 10992 10993 10994 10995 Four-Index Transformation 10996 ------------------------- 10997 Number of basis functions: 28 10998 Number of shells: 12 10999 Number of occupied orbitals: 7 11000 Number of occ. correlated orbitals: 5 11001 Block length: 16 11002 Superscript MO index range: 3 - 7 11003 Subscript MO index range: 3 - 28 11004 MO coefficients read from: ./n2.movecs 11005 Number of operator matrices in core: 30 11006 Half-transformed integrals produced 11007 11008 Pass: 1 Index range: 3 - 7 Time: 0.13 11009 ------------------------------------------ 11010 MP2 Energy (coupled cluster initial guess) 11011 ------------------------------------------ 11012 Reference energy: -108.949916115591421 11013 MP2 Corr. energy: -0.312751481483889 11014 Total MP2 energy: -109.262667597075307 11015 11016 11017 **************************************************************************** 11018 the segmented parallel ccsd program: 2 nodes 11019 **************************************************************************** 11020 11021 11022 11023 11024 level of theory ccsd(t) 11025 number of core 2 11026 number of occupied 5 11027 number of virtual 21 11028 number of deleted 0 11029 total functions 28 11030 number of shells 12 11031 basis label 566 11032 11033 11034 11035 ***** ccsd parameters ***** 11036 iprt = 0 11037 convi = 0.100E-07 11038 maxit = 20 11039 mxvec = 5 11040 memory 26211692 11041 Restarting from old vector in ./n2.t2 11042 11043 11044------------------------------------------------------------------------- 11045 iter correlation delta rms T2 Non-T2 Main 11046 energy energy error ampl ampl Block 11047 time time time 11048------------------------------------------------------------------------- 11049 g_st2 size: 1 MB 11050 mem. avail 199 MB 11051Memory based method: ST2 is allocated 11052 ST2 array is replicated 0.00s 11053 1 -0.3140303937 -3.140D-01 1.830D-09 0.20 0.00 0.16 11054 g_st2 size: 1 MB 11055 mem. avail 199 MB 11056Memory based method: ST2 is allocated 11057 ST2 array is replicated 0.00s 11058 2 -0.3140303939 -2.112D-10 1.079D-09 0.06 0.00 0.02 11059 *************converged************* 11060------------------------------------------------------------------------- 11061 11062 ----------- 11063 CCSD Energy 11064 ----------- 11065 Reference energy: -108.949916115591421 11066 CCSD corr. energy: -0.314030393924468 11067 Total CCSD energy: -109.263946509515890 11068 11069 11070 -------------------------------- 11071 Spin Component Scaled (SCS) CCSD 11072 -------------------------------- 11073 Same spin contribution: -0.067396042464114 11074 Same spin scaling factor: 1.130000000000000 11075 Opposite spin contribution: -0.246634351460354 11076 Opposite spin scaling fact.: 1.270000000000000 11077 SCS-CCSD correlation energy: -0.389383154339099 11078 Total SCS-CCSD energy: -109.339299269930521 11079 memory 26211692 11080 11081 11082*********triples calculation********* 11083 11084nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 11085 memory available/node 26211564 11086 total number of virtual orbitals 21 11087 number of virtuals per integral pass 21 11088 number of integral evaluations 1 11089 number of occupied per triples pass 5 11090 number of triples passes 1 11091 11092 commencing integral evaluation 1 at 28.13 11093 symmetry use T 11094 commencing triples evaluation - blocking 1 11095 Time for integral evaluation pass 1 0.19 11096 Time for triples evaluation pass 1 0.09 11097 11098 pseudo-e(mp4) -0.13298634253965E-01 11099 pseudo-e(mp5) 0.76310472457396E-03 11100 e(t) -0.12535529529391E-01 11101 11102 -------------- 11103 CCSD(T) Energy 11104 -------------- 11105 Reference energy: -108.949916115591421 11106 11107 CCSD corr. energy: -0.314030393924468 11108 T(CCSD) corr. energy: -0.013298634253965 11109 Total CCSD+T(CCSD) energy: -109.277245143769861 11110 11111 CCSD corr. energy: -0.314030393924468 11112 (T) corr. energy: -0.012535529529391 11113 Total CCSD(T) energy: -109.276482039045277 11114 11115 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 11116 aoccsd 1 0.01 0.01 0.01 0.01 0.00 11117 iterdrv 1 0.02 0.02 0.02 0.02 0.00 11118 pampt 2 0.01 0.01 0.01 0.01 0.00 11119 t2pm 2 0.02 0.02 0.02 0.02 0.00 11120 sxy 2 0.01 0.00 0.01 0.01 0.00 11121 ints 3042 0.13 0.13 0.14 0.14 0.00 11122 f_write 78 0.00 0.00 0.00 0.00 0.00 11123 t2eri 78 0.02 0.01 0.01 0.02 0.00 11124 idx2 78 0.02 0.02 0.02 0.02 0.00 11125 idx34 2 0.00 0.00 0.00 0.00 0.00 11126 ht2pm 2 0.01 0.01 0.01 0.01 0.00 11127 itm 2 0.04 0.04 0.04 0.04 0.00 11128 pdiis 2 0.00 0.00 0.00 0.00 0.00 11129 r_read 39 0.00 0.00 0.00 0.00 0.00 11130 triples 1 0.20 0.20 0.20 0.20 0.00 11131 trpdrv 1 0.05 0.04 0.04 0.05 0.00 11132 dovvv 1560 0.02 0.02 0.02 0.02 0.00 11133 doooo 1560 0.01 0.01 0.01 0.01 0.00 11134 tengy 1300 0.01 0.01 0.01 0.01 0.00 11135 Total 0.57 0.57 0.57 0.57 0.00 11136 Reference energy -109.27648204 11137 11138 11139 Saving state for ccsd(t) with suffix numg 11140 ./n2.movecs 11141 ./n2.t2 11142 11143 Finite difference step 1.00000D-02 11144 Use five point formula F 11145 11146 NWChem SCF Module 11147 ----------------- 11148 11149 11150 11151 ao basis = "ao basis" 11152 functions = 28 11153 atoms = 2 11154 closed shells = 7 11155 open shells = 0 11156 charge = 0.00 11157 wavefunction = RHF 11158 input vectors = ./n2.movecs 11159 output vectors = ./n2.movecs 11160 use symmetry = T 11161 symmetry adapt = T 11162 lock orbitals = T 11163 11164 11165 Summary of "ao basis" -> "ao basis" (spherical) 11166 ------------------------------------------------------------------------------ 11167 Tag Description Shells Functions and Types 11168 ---------------- ------------------------------ ------ --------------------- 11169 n cc-pvdz 6 14 3s2p1d 11170 11171 11172 Symmetry analysis of basis 11173 -------------------------- 11174 11175 ag 7 11176 au 1 11177 b1g 1 11178 b1u 7 11179 b2g 3 11180 b2u 3 11181 b3g 3 11182 b3u 3 11183 11184 11185 Forming initial guess at 28.4s 11186 11187 11188 Loading old vectors from job with title : 11189 11190 11191 11192 11193 Symmetry analysis of molecular orbitals - initial 11194 ------------------------------------------------- 11195 11196 Numbering of irreducible representations: 11197 11198 1 ag 2 au 3 b1g 4 b1u 5 b2g 11199 6 b2u 7 b3g 8 b3u 11200 11201 Orbital symmetries: 11202 11203 1 ag 2 b1u 3 ag 4 b1u 5 b3u 11204 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 11205 11 ag 12 b3u 13 b2u 14 ag 15 b2g 11206 16 b3g 17 b1u 11207 11208 11209 Starting SCF solution at 28.4s 11210 11211 11212 11213 ---------------------------------------------- 11214 Quadratically convergent ROHF 11215 11216 Convergence threshold : 1.000E-08 11217 Maximum no. of iterations : 30 11218 Final Fock-matrix accuracy: 1.000E-10 11219 ---------------------------------------------- 11220 11221 11222 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 11223 11224 11225 Integral file = ./n2.aoints.0 11226 Record size in doubles = 65536 No. of integs per rec = 43688 11227 Max. records in memory = 2 Max. records in file = 9140 11228 No. of bits per label = 8 No. of bits per value = 64 11229 11230 11231File balance: exchanges= 0 moved= 0 time= 0.0 11232 11233 11234 iter energy gnorm gmax time 11235 ----- ------------------- --------- --------- -------- 11236 1 -108.9477802560 2.41D-02 1.15D-02 26.3 11237 2 -108.9478237106 4.78D-04 2.07D-04 26.3 11238 3 -108.9478237229 2.05D-07 8.57D-08 26.3 11239 4 -108.9478237229 8.12D-10 3.59D-10 26.3 11240 movecs_lock 6 5 11241 movecs_lock 7 6 11242 movecs_lock 5 7 11243 movecs_lock 22 21 11244 movecs_lock 21 22 11245 11246 11247 Final RHF results 11248 ------------------ 11249 11250 Total SCF energy = -108.947823722894 11251 One-electron energy = -193.066025512382 11252 Two-electron energy = 61.095204661120 11253 Nuclear repulsion energy = 23.022997128368 11254 11255 Time for solution = 0.3s 11256 11257 11258 11259 Symmetry analysis of molecular orbitals - final 11260 ----------------------------------------------- 11261 11262 Numbering of irreducible representations: 11263 11264 1 ag 2 au 3 b1g 4 b1u 5 b2g 11265 6 b2u 7 b3g 8 b3u 11266 11267 Orbital symmetries: 11268 11269 1 ag 2 b1u 3 ag 4 b1u 5 b3u 11270 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 11271 11 ag 12 b3u 13 b2u 14 ag 15 b2g 11272 16 b3g 17 b1u 11273 11274 Final eigenvalues 11275 ----------------- 11276 11277 1 11278 1 -15.6954 11279 2 -15.6925 11280 3 -1.4503 11281 4 -0.7833 11282 5 -0.5963 11283 6 -0.5963 11284 7 -0.6237 11285 8 0.1608 11286 9 0.1608 11287 10 0.5846 11288 11 0.8308 11289 12 0.8800 11290 13 0.8800 11291 14 0.9890 11292 15 1.0448 11293 16 1.0448 11294 17 1.1016 11295 11296 ROHF Final Molecular Orbital Analysis 11297 ------------------------------------- 11298 11299 Vector 2 Occ=2.000000D+00 E=-1.569252D+01 Symmetry=b1u 11300 MO Center= 3.4D-23, -5.0D-23, 1.1D-17, r^2= 3.4D-01 11301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11302 ----- ------------ --------------- ----- ------------ --------------- 11303 1 0.708237 1 N s 15 -0.708237 2 N s 11304 11305 Vector 3 Occ=2.000000D+00 E=-1.450283D+00 Symmetry=ag 11306 MO Center= 3.9D-23, 1.3D-22, -1.4D-17, r^2= 4.6D-01 11307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11308 ----- ------------ --------------- ----- ------------ --------------- 11309 2 0.334559 1 N s 16 0.334559 2 N s 11310 6 0.211000 1 N pz 20 -0.211000 2 N pz 11311 3 0.201444 1 N s 17 0.201444 2 N s 11312 11313 Vector 4 Occ=2.000000D+00 E=-7.832837D-01 Symmetry=b1u 11314 MO Center= -3.9D-21, 1.4D-20, 8.7D-17, r^2= 1.3D+00 11315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11316 ----- ------------ --------------- ----- ------------ --------------- 11317 3 0.422859 1 N s 17 -0.422859 2 N s 11318 2 0.331804 1 N s 16 -0.331804 2 N s 11319 6 -0.210284 1 N pz 20 -0.210284 2 N pz 11320 11321 Vector 5 Occ=2.000000D+00 E=-5.963210D-01 Symmetry=b3u 11322 MO Center= -1.4D-18, -1.4D-30, 4.0D-17, r^2= 9.3D-01 11323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11324 ----- ------------ --------------- ----- ------------ --------------- 11325 4 0.424299 1 N px 18 0.424299 2 N px 11326 7 0.263173 1 N px 21 0.263173 2 N px 11327 11328 Vector 6 Occ=2.000000D+00 E=-5.963210D-01 Symmetry=b2u 11329 MO Center= -5.1D-31, -3.7D-18, 2.6D-17, r^2= 9.3D-01 11330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11331 ----- ------------ --------------- ----- ------------ --------------- 11332 5 0.424299 1 N py 19 0.424299 2 N py 11333 8 0.263173 1 N py 22 0.263173 2 N py 11334 11335 Vector 7 Occ=2.000000D+00 E=-6.236613D-01 Symmetry=ag 11336 MO Center= 7.6D-21, 1.9D-20, -8.6D-17, r^2= 1.3D+00 11337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11338 ----- ------------ --------------- ----- ------------ --------------- 11339 6 0.454941 1 N pz 20 -0.454941 2 N pz 11340 3 -0.324375 1 N s 17 -0.324375 2 N s 11341 9 0.216686 1 N pz 23 -0.216686 2 N pz 11342 11343 Vector 8 Occ=0.000000D+00 E= 1.607564D-01 Symmetry=b2g 11344 MO Center= 3.6D-19, -3.2D-33, 1.0D-16, r^2= 1.4D+00 11345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11346 ----- ------------ --------------- ----- ------------ --------------- 11347 7 0.653733 1 N px 21 -0.653733 2 N px 11348 4 0.431064 1 N px 18 -0.431064 2 N px 11349 11350 Vector 9 Occ=0.000000D+00 E= 1.607564D-01 Symmetry=b3g 11351 MO Center= 8.6D-34, -1.5D-18, 5.1D-17, r^2= 1.4D+00 11352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11353 ----- ------------ --------------- ----- ------------ --------------- 11354 8 0.653733 1 N py 22 -0.653733 2 N py 11355 5 0.431064 1 N py 19 -0.431064 2 N py 11356 11357 Vector 10 Occ=0.000000D+00 E= 5.846133D-01 Symmetry=b1u 11358 MO Center= -9.9D-22, 2.2D-21, -6.0D-16, r^2= 3.1D+00 11359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11360 ----- ------------ --------------- ----- ------------ --------------- 11361 3 3.599497 1 N s 17 -3.599497 2 N s 11362 9 2.497251 1 N pz 23 2.497251 2 N pz 11363 2 0.172468 1 N s 16 -0.172468 2 N s 11364 11365 Vector 11 Occ=0.000000D+00 E= 8.308209D-01 Symmetry=ag 11366 MO Center= 2.1D-18, 4.9D-18, 2.7D-16, r^2= 2.2D+00 11367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11368 ----- ------------ --------------- ----- ------------ --------------- 11369 9 0.926639 1 N pz 23 -0.926639 2 N pz 11370 6 -0.473528 1 N pz 20 0.473528 2 N pz 11371 2 -0.290525 1 N s 16 -0.290525 2 N s 11372 1 -0.152434 1 N s 15 -0.152434 2 N s 11373 11374 Vector 12 Occ=0.000000D+00 E= 8.800097D-01 Symmetry=b3u 11375 MO Center= 2.1D-21, 7.0D-32, -3.6D-17, r^2= 1.8D+00 11376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11377 ----- ------------ --------------- ----- ------------ --------------- 11378 4 0.651162 1 N px 18 0.651162 2 N px 11379 7 -0.620858 1 N px 21 -0.620858 2 N px 11380 11381 Vector 13 Occ=0.000000D+00 E= 8.800097D-01 Symmetry=b2u 11382 MO Center= -8.7D-32, 2.8D-18, -2.7D-17, r^2= 1.8D+00 11383 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11384 ----- ------------ --------------- ----- ------------ --------------- 11385 5 0.651162 1 N py 19 0.651162 2 N py 11386 8 -0.620858 1 N py 22 -0.620858 2 N py 11387 11388 Vector 14 Occ=0.000000D+00 E= 9.890469D-01 Symmetry=ag 11389 MO Center= -6.6D-19, -3.8D-18, -3.0D-16, r^2= 1.8D+00 11390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11391 ----- ------------ --------------- ----- ------------ --------------- 11392 2 1.041935 1 N s 16 1.041935 2 N s 11393 3 -0.937311 1 N s 17 -0.937311 2 N s 11394 1 0.428500 1 N s 15 0.428500 2 N s 11395 6 -0.258277 1 N pz 20 0.258277 2 N pz 11396 9 0.177958 1 N pz 23 -0.177958 2 N pz 11397 11398 Vector 15 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b2g 11399 MO Center= 5.5D-24, -8.8D-45, -1.3D-16, r^2= 2.0D+00 11400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11401 ----- ------------ --------------- ----- ------------ --------------- 11402 7 1.139480 1 N px 21 -1.139480 2 N px 11403 4 -0.730394 1 N px 18 0.730394 2 N px 11404 11405 Vector 16 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b3g 11406 MO Center= 3.0D-35, -1.1D-19, -1.1D-17, r^2= 2.0D+00 11407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11408 ----- ------------ --------------- ----- ------------ --------------- 11409 8 1.139480 1 N py 22 -1.139480 2 N py 11410 5 -0.730394 1 N py 19 0.730394 2 N py 11411 11412 Vector 17 Occ=0.000000D+00 E= 1.101596D+00 Symmetry=b1u 11413 MO Center= 4.4D-18, -2.7D-17, 2.0D-15, r^2= 1.2D+00 11414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11415 ----- ------------ --------------- ----- ------------ --------------- 11416 6 0.764839 1 N pz 20 0.764839 2 N pz 11417 9 -0.405005 1 N pz 23 -0.405005 2 N pz 11418 3 0.245651 1 N s 17 -0.245651 2 N s 11419 12 -0.222303 1 N d 0 26 0.222303 2 N d 0 11420 2 -0.175832 1 N s 16 0.175832 2 N s 11421 11422 11423 center of mass 11424 -------------- 11425 x = 0.00000000 y = 0.00000000 z = 0.00000000 11426 11427 moments of inertia (a.u.) 11428 ------------------ 11429 31.714780177709 0.000000000000 0.000000000000 11430 0.000000000000 31.714780177709 0.000000000000 11431 0.000000000000 0.000000000000 0.000000000000 11432 11433 Mulliken analysis of the total density 11434 -------------------------------------- 11435 11436 Atom Charge Shell Charges 11437 ----------- ------ ------------------------------------------------------- 11438 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 11439 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 11440 11441 Multipole analysis of the density wrt the origin 11442 ------------------------------------------------ 11443 11444 L x y z total open nuclear 11445 - - - - ----- ---- ------- 11446 0 0 0 0 -0.000000 0.000000 14.000000 11447 11448 1 1 0 0 0.000000 0.000000 0.000000 11449 1 0 1 0 0.000000 0.000000 0.000000 11450 1 0 0 1 -0.000000 0.000000 0.000000 11451 11452 2 2 0 0 -7.612494 0.000000 0.000000 11453 2 1 1 0 -0.000000 0.000000 0.000000 11454 2 1 0 1 0.000000 0.000000 0.000000 11455 2 0 2 0 -7.612494 0.000000 0.000000 11456 2 0 1 1 0.000000 0.000000 0.000000 11457 2 0 0 2 -8.686448 0.000000 15.853914 11458 11459 11460 Parallel integral file used 2 records with 0 large values 11461 11462 11463 11464 Four-Index Transformation 11465 ------------------------- 11466 Number of basis functions: 28 11467 Number of shells: 12 11468 Number of occupied orbitals: 7 11469 Number of occ. correlated orbitals: 5 11470 Block length: 16 11471 Superscript MO index range: 3 - 7 11472 Subscript MO index range: 3 - 28 11473 MO coefficients read from: ./n2.movecs 11474 Number of operator matrices in core: 30 11475 Half-transformed integrals produced 11476 11477 Pass: 1 Index range: 3 - 7 Time: 0.13 11478 ------------------------------------------ 11479 MP2 Energy (coupled cluster initial guess) 11480 ------------------------------------------ 11481 Reference energy: -108.947823722893830 11482 MP2 Corr. energy: -0.315098133709931 11483 Total MP2 energy: -109.262921856603754 11484 11485 11486 **************************************************************************** 11487 the segmented parallel ccsd program: 2 nodes 11488 **************************************************************************** 11489 11490 11491 11492 11493 level of theory ccsd(t) 11494 number of core 2 11495 number of occupied 5 11496 number of virtual 21 11497 number of deleted 0 11498 total functions 28 11499 number of shells 12 11500 basis label 566 11501 11502 11503 11504 ***** ccsd parameters ***** 11505 iprt = 0 11506 convi = 0.100E-07 11507 maxit = 20 11508 mxvec = 5 11509 memory 26211692 11510 Restarting from old vector in ./n2.t2 11511 11512 11513------------------------------------------------------------------------- 11514 iter correlation delta rms T2 Non-T2 Main 11515 energy energy error ampl ampl Block 11516 time time time 11517------------------------------------------------------------------------- 11518 g_st2 size: 1 MB 11519 mem. avail 199 MB 11520Memory based method: ST2 is allocated 11521 ST2 array is replicated 0.00s 11522 1 -0.3157380119 -3.157D-01 9.492D-03 0.20 0.00 0.16 11523 g_st2 size: 1 MB 11524 mem. avail 199 MB 11525Memory based method: ST2 is allocated 11526 ST2 array is replicated 0.00s 11527 2 -0.3156251850 1.128D-04 3.649D-04 0.06 0.00 0.02 11528 g_st2 size: 1 MB 11529 mem. avail 199 MB 11530Memory based method: ST2 is allocated 11531 ST2 array is replicated 0.00s 11532 3 -0.3157216343 -9.645D-05 3.638D-04 0.06 0.00 0.02 11533 g_st2 size: 1 MB 11534 mem. avail 199 MB 11535Memory based method: ST2 is allocated 11536 ST2 array is replicated 0.00s 11537 4 -0.3157267178 -5.084D-06 6.774D-05 0.06 0.00 0.02 11538 g_st2 size: 1 MB 11539 mem. avail 199 MB 11540Memory based method: ST2 is allocated 11541 ST2 array is replicated 0.00s 11542 5 -0.3157372905 -1.057D-05 7.980D-06 0.06 0.00 0.02 11543 g_st2 size: 1 MB 11544 mem. avail 199 MB 11545Memory based method: ST2 is allocated 11546 ST2 array is replicated 0.00s 11547 6 -0.3157384763 -1.186D-06 1.984D-06 0.06 0.00 0.02 11548 g_st2 size: 1 MB 11549 mem. avail 199 MB 11550Memory based method: ST2 is allocated 11551 ST2 array is replicated 0.00s 11552 7 -0.3157387709 -2.947D-07 7.331D-07 0.06 0.00 0.02 11553 g_st2 size: 1 MB 11554 mem. avail 199 MB 11555Memory based method: ST2 is allocated 11556 ST2 array is replicated 0.00s 11557 8 -0.3157388385 -6.757D-08 1.354D-07 0.06 0.00 0.02 11558 g_st2 size: 1 MB 11559 mem. avail 199 MB 11560Memory based method: ST2 is allocated 11561 ST2 array is replicated 0.00s 11562 9 -0.3157388601 -2.160D-08 9.671D-08 0.06 0.00 0.02 11563 g_st2 size: 1 MB 11564 mem. avail 199 MB 11565Memory based method: ST2 is allocated 11566 ST2 array is replicated 0.00s 11567 10 -0.3157388613 -1.197D-09 1.290D-08 0.06 0.00 0.02 11568 g_st2 size: 1 MB 11569 mem. avail 199 MB 11570Memory based method: ST2 is allocated 11571 ST2 array is replicated 0.00s 11572 11 -0.3157388613 -1.117D-11 2.559D-09 0.06 0.00 0.02 11573 *************converged************* 11574------------------------------------------------------------------------- 11575 11576 ----------- 11577 CCSD Energy 11578 ----------- 11579 Reference energy: -108.947823722893830 11580 CCSD corr. energy: -0.315738861326595 11581 Total CCSD energy: -109.263562584220423 11582 11583 11584 -------------------------------- 11585 Spin Component Scaled (SCS) CCSD 11586 -------------------------------- 11587 Same spin contribution: -0.067640028890480 11588 Same spin scaling factor: 1.130000000000000 11589 Opposite spin contribution: -0.248098832436114 11590 Opposite spin scaling fact.: 1.270000000000000 11591 SCS-CCSD correlation energy: -0.391518749840108 11592 Total SCS-CCSD energy: -109.339342472733932 11593 memory 26211692 11594 11595 11596*********triples calculation********* 11597 11598nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 11599 memory available/node 26211564 11600 total number of virtual orbitals 21 11601 number of virtuals per integral pass 21 11602 number of integral evaluations 1 11603 number of occupied per triples pass 5 11604 number of triples passes 1 11605 11606 commencing integral evaluation 1 at 29.79 11607 symmetry use T 11608 commencing triples evaluation - blocking 1 11609 Time for integral evaluation pass 1 0.19 11610 Time for triples evaluation pass 1 0.09 11611 11612 pseudo-e(mp4) -0.13580504439407E-01 11613 pseudo-e(mp5) 0.79734512172902E-03 11614 e(t) -0.12783159317678E-01 11615 11616 -------------- 11617 CCSD(T) Energy 11618 -------------- 11619 Reference energy: -108.947823722893830 11620 11621 CCSD corr. energy: -0.315738861326595 11622 T(CCSD) corr. energy: -0.013580504439407 11623 Total CCSD+T(CCSD) energy: -109.277143088659827 11624 11625 CCSD corr. energy: -0.315738861326595 11626 (T) corr. energy: -0.012783159317678 11627 Total CCSD(T) energy: -109.276345743538101 11628 11629 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 11630 aoccsd 1 0.01 0.01 0.01 0.01 0.00 11631 iterdrv 1 0.03 0.03 0.03 0.03 0.00 11632 pampt 11 0.06 0.06 0.06 0.06 0.00 11633 t2pm 11 0.10 0.10 0.10 0.10 0.00 11634 sxy 11 0.02 0.02 0.02 0.02 0.00 11635 ints 3042 0.13 0.13 0.14 0.14 0.00 11636 f_write 78 0.00 0.00 0.00 0.00 0.00 11637 t2eri 429 0.08 0.08 0.08 0.08 0.00 11638 idx2 429 0.11 0.11 0.11 0.12 0.00 11639 idx34 11 0.01 0.01 0.01 0.01 0.00 11640 ht2pm 11 0.06 0.06 0.06 0.06 0.00 11641 itm 11 0.20 0.20 0.20 0.20 0.00 11642 pdiis 11 0.01 0.01 0.01 0.01 0.00 11643 r_read 390 0.00 0.00 0.00 0.00 0.00 11644 triples 1 0.20 0.20 0.20 0.20 0.00 11645 trpdrv 1 0.05 0.04 0.05 0.05 0.00 11646 dovvv 1560 0.02 0.02 0.02 0.02 0.00 11647 doooo 1560 0.01 0.01 0.01 0.01 0.00 11648 tengy 1300 0.01 0.01 0.01 0.01 0.00 11649 Total 1.12 1.12 1.12 1.12 0.00 11650 step 1 energy -109.27634574 11651 NWChem SCF Module 11652 ----------------- 11653 11654 11655 11656 ao basis = "ao basis" 11657 functions = 28 11658 atoms = 2 11659 closed shells = 7 11660 open shells = 0 11661 charge = 0.00 11662 wavefunction = RHF 11663 input vectors = ./n2.movecs 11664 output vectors = ./n2.movecs 11665 use symmetry = T 11666 symmetry adapt = T 11667 lock orbitals = T 11668 11669 11670 Summary of "ao basis" -> "ao basis" (spherical) 11671 ------------------------------------------------------------------------------ 11672 Tag Description Shells Functions and Types 11673 ---------------- ------------------------------ ------ --------------------- 11674 n cc-pvdz 6 14 3s2p1d 11675 11676 11677 Symmetry analysis of basis 11678 -------------------------- 11679 11680 ag 7 11681 au 1 11682 b1g 1 11683 b1u 7 11684 b2g 3 11685 b2u 3 11686 b3g 3 11687 b3u 3 11688 11689 11690 Forming initial guess at 30.1s 11691 11692 11693 Loading old vectors from job with title : 11694 11695 11696 11697 11698 Symmetry analysis of molecular orbitals - initial 11699 ------------------------------------------------- 11700 11701 Numbering of irreducible representations: 11702 11703 1 ag 2 au 3 b1g 4 b1u 5 b2g 11704 6 b2u 7 b3g 8 b3u 11705 11706 Orbital symmetries: 11707 11708 1 ag 2 b1u 3 ag 4 b1u 5 b3u 11709 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 11710 11 ag 12 b3u 13 b2u 14 ag 15 b2g 11711 16 b3g 17 b1u 11712 11713 11714 Starting SCF solution at 30.1s 11715 11716 11717 11718 ---------------------------------------------- 11719 Quadratically convergent ROHF 11720 11721 Convergence threshold : 1.000E-08 11722 Maximum no. of iterations : 30 11723 Final Fock-matrix accuracy: 1.000E-10 11724 ---------------------------------------------- 11725 11726 11727 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 11728 11729 11730 Integral file = ./n2.aoints.0 11731 Record size in doubles = 65536 No. of integs per rec = 43688 11732 Max. records in memory = 2 Max. records in file = 9140 11733 No. of bits per label = 8 No. of bits per value = 64 11734 11735 11736File balance: exchanges= 0 moved= 0 time= 0.0 11737 11738 11739 iter energy gnorm gmax time 11740 ----- ------------------- --------- --------- -------- 11741 1 -108.9516619192 2.44D-02 1.17D-02 27.8 11742 2 -108.9517059615 4.78D-04 1.99D-04 27.8 11743 3 -108.9517059747 3.07D-08 1.77D-08 27.9 11744 4 -108.9517059747 4.17D-10 2.25D-10 27.9 11745 movecs_lock 6 5 11746 movecs_lock 7 6 11747 movecs_lock 5 7 11748 movecs_lock 9 8 11749 movecs_lock 8 9 11750 movecs_lock 24 23 11751 movecs_lock 23 24 11752 11753 11754 Final RHF results 11755 ------------------ 11756 11757 Total SCF energy = -108.951705974696 11758 One-electron energy = -193.673720342030 11759 Two-electron energy = 61.388930701843 11760 Nuclear repulsion energy = 23.333083665491 11761 11762 Time for solution = 0.3s 11763 11764 11765 11766 Symmetry analysis of molecular orbitals - final 11767 ----------------------------------------------- 11768 11769 Numbering of irreducible representations: 11770 11771 1 ag 2 au 3 b1g 4 b1u 5 b2g 11772 6 b2u 7 b3g 8 b3u 11773 11774 Orbital symmetries: 11775 11776 1 ag 2 b1u 3 ag 4 b1u 5 b3u 11777 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 11778 11 ag 12 b3u 13 b2u 14 ag 15 b2g 11779 16 b3g 17 b1u 11780 11781 Final eigenvalues 11782 ----------------- 11783 11784 1 11785 1 -15.6907 11786 2 -15.6876 11787 3 -1.4612 11788 4 -0.7785 11789 5 -0.6024 11790 6 -0.6024 11791 7 -0.6250 11792 8 0.1685 11793 9 0.1685 11794 10 0.5901 11795 11 0.8252 11796 12 0.8760 11797 13 0.8760 11798 14 0.9907 11799 15 1.0480 11800 16 1.0480 11801 17 1.1237 11802 11803 ROHF Final Molecular Orbital Analysis 11804 ------------------------------------- 11805 11806 Vector 2 Occ=2.000000D+00 E=-1.568758D+01 Symmetry=b1u 11807 MO Center= 8.8D-24, -3.1D-24, 1.6D-17, r^2= 3.3D-01 11808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11809 ----- ------------ --------------- ----- ------------ --------------- 11810 1 0.708315 1 N s 15 -0.708315 2 N s 11811 11812 Vector 3 Occ=2.000000D+00 E=-1.461200D+00 Symmetry=ag 11813 MO Center= -9.7D-21, -2.3D-20, -2.3D-17, r^2= 4.5D-01 11814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11815 ----- ------------ --------------- ----- ------------ --------------- 11816 2 0.334327 1 N s 16 0.334327 2 N s 11817 6 0.214587 1 N pz 20 -0.214587 2 N pz 11818 3 0.197552 1 N s 17 0.197552 2 N s 11819 11820 Vector 4 Occ=2.000000D+00 E=-7.784965D-01 Symmetry=b1u 11821 MO Center= 2.8D-23, -1.4D-20, 1.3D-16, r^2= 1.3D+00 11822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11823 ----- ------------ --------------- ----- ------------ --------------- 11824 3 0.422372 1 N s 17 -0.422372 2 N s 11825 2 0.329534 1 N s 16 -0.329534 2 N s 11826 6 -0.213268 1 N pz 20 -0.213268 2 N pz 11827 11828 Vector 5 Occ=2.000000D+00 E=-6.024473D-01 Symmetry=b3u 11829 MO Center= -1.4D-18, -1.4D-30, -1.0D-17, r^2= 9.2D-01 11830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11831 ----- ------------ --------------- ----- ------------ --------------- 11832 4 0.425398 1 N px 18 0.425398 2 N px 11833 7 0.259929 1 N px 21 0.259929 2 N px 11834 11835 Vector 6 Occ=2.000000D+00 E=-6.024473D-01 Symmetry=b2u 11836 MO Center= -5.2D-31, -3.8D-18, -8.7D-18, r^2= 9.2D-01 11837 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11838 ----- ------------ --------------- ----- ------------ --------------- 11839 5 0.425398 1 N py 19 0.425398 2 N py 11840 8 0.259929 1 N py 22 0.259929 2 N py 11841 11842 Vector 7 Occ=2.000000D+00 E=-6.250304D-01 Symmetry=ag 11843 MO Center= 4.1D-20, 9.5D-20, -1.3D-16, r^2= 1.3D+00 11844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11845 ----- ------------ --------------- ----- ------------ --------------- 11846 6 0.454585 1 N pz 20 -0.454585 2 N pz 11847 3 -0.327713 1 N s 17 -0.327713 2 N s 11848 9 0.214894 1 N pz 23 -0.214894 2 N pz 11849 11850 Vector 8 Occ=0.000000D+00 E= 1.684941D-01 Symmetry=b2g 11851 MO Center= 1.3D-21, 4.8D-35, -4.6D-17, r^2= 1.4D+00 11852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11853 ----- ------------ --------------- ----- ------------ --------------- 11854 7 0.665887 1 N px 21 -0.665887 2 N px 11855 4 0.429378 1 N px 18 -0.429378 2 N px 11856 11857 Vector 9 Occ=0.000000D+00 E= 1.684941D-01 Symmetry=b3g 11858 MO Center= 8.9D-34, -1.4D-18, -2.9D-17, r^2= 1.4D+00 11859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11860 ----- ------------ --------------- ----- ------------ --------------- 11861 8 0.665887 1 N py 22 -0.665887 2 N py 11862 5 0.429378 1 N py 19 -0.429378 2 N py 11863 11864 Vector 10 Occ=0.000000D+00 E= 5.901080D-01 Symmetry=b1u 11865 MO Center= 3.3D-25, -8.4D-20, -2.3D-15, r^2= 3.2D+00 11866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11867 ----- ------------ --------------- ----- ------------ --------------- 11868 3 3.777196 1 N s 17 -3.777196 2 N s 11869 9 2.569116 1 N pz 23 2.569116 2 N pz 11870 2 0.170408 1 N s 16 -0.170408 2 N s 11871 11872 Vector 11 Occ=0.000000D+00 E= 8.251655D-01 Symmetry=ag 11873 MO Center= 2.1D-18, 4.9D-18, -6.2D-17, r^2= 2.2D+00 11874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11875 ----- ------------ --------------- ----- ------------ --------------- 11876 9 0.936555 1 N pz 23 -0.936555 2 N pz 11877 6 -0.466419 1 N pz 20 0.466419 2 N pz 11878 2 -0.296856 1 N s 16 -0.296856 2 N s 11879 1 -0.155426 1 N s 15 -0.155426 2 N s 11880 11881 Vector 12 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b3u 11882 MO Center= 2.3D-21, -7.4D-32, -5.8D-17, r^2= 1.7D+00 11883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11884 ----- ------------ --------------- ----- ------------ --------------- 11885 4 0.646556 1 N px 18 0.646556 2 N px 11886 7 -0.620356 1 N px 21 -0.620356 2 N px 11887 11888 Vector 13 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b2u 11889 MO Center= -6.5D-32, 2.7D-18, -3.9D-17, r^2= 1.7D+00 11890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11891 ----- ------------ --------------- ----- ------------ --------------- 11892 5 0.646556 1 N py 19 0.646556 2 N py 11893 8 -0.620356 1 N py 22 -0.620356 2 N py 11894 11895 Vector 14 Occ=0.000000D+00 E= 9.906696D-01 Symmetry=ag 11896 MO Center= -6.7D-19, -3.8D-18, 5.3D-16, r^2= 1.8D+00 11897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11898 ----- ------------ --------------- ----- ------------ --------------- 11899 2 1.040016 1 N s 16 1.040016 2 N s 11900 3 -0.935340 1 N s 17 -0.935340 2 N s 11901 1 0.427706 1 N s 15 0.427706 2 N s 11902 6 -0.264174 1 N pz 20 0.264174 2 N pz 11903 9 0.180207 1 N pz 23 -0.180207 2 N pz 11904 11905 Vector 15 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b2g 11906 MO Center= -7.9D-21, -5.3D-35, -9.4D-17, r^2= 2.0D+00 11907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11908 ----- ------------ --------------- ----- ------------ --------------- 11909 7 1.148732 1 N px 21 -1.148732 2 N px 11910 4 -0.731603 1 N px 18 0.731603 2 N px 11911 11912 Vector 16 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b3g 11913 MO Center= 3.0D-44, -2.0D-23, 4.1D-17, r^2= 2.0D+00 11914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11915 ----- ------------ --------------- ----- ------------ --------------- 11916 8 1.148732 1 N py 22 -1.148732 2 N py 11917 5 -0.731603 1 N py 19 0.731603 2 N py 11918 11919 Vector 17 Occ=0.000000D+00 E= 1.123724D+00 Symmetry=b1u 11920 MO Center= 4.9D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 11921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11922 ----- ------------ --------------- ----- ------------ --------------- 11923 6 0.760529 1 N pz 20 0.760529 2 N pz 11924 3 0.447098 1 N s 17 -0.447098 2 N s 11925 9 -0.293743 1 N pz 23 -0.293743 2 N pz 11926 12 -0.226770 1 N d 0 26 0.226770 2 N d 0 11927 2 -0.200756 1 N s 16 0.200756 2 N s 11928 11929 11930 center of mass 11931 -------------- 11932 x = 0.00000000 y = 0.00000000 z = 0.00000000 11933 11934 moments of inertia (a.u.) 11935 ------------------ 11936 30.877430126582 0.000000000000 0.000000000000 11937 0.000000000000 30.877430126582 0.000000000000 11938 0.000000000000 0.000000000000 0.000000000000 11939 11940 Mulliken analysis of the total density 11941 -------------------------------------- 11942 11943 Atom Charge Shell Charges 11944 ----------- ------ ------------------------------------------------------- 11945 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 11946 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 11947 11948 Multipole analysis of the density wrt the origin 11949 ------------------------------------------------ 11950 11951 L x y z total open nuclear 11952 - - - - ----- ---- ------- 11953 0 0 0 0 -0.000000 0.000000 14.000000 11954 11955 1 1 0 0 0.000000 0.000000 0.000000 11956 1 0 1 0 0.000000 0.000000 0.000000 11957 1 0 0 1 -0.000000 0.000000 0.000000 11958 11959 2 2 0 0 -7.574558 0.000000 0.000000 11960 2 1 1 0 0.000000 0.000000 0.000000 11961 2 1 0 1 0.000000 0.000000 0.000000 11962 2 0 2 0 -7.574558 0.000000 0.000000 11963 2 0 1 1 0.000000 0.000000 0.000000 11964 2 0 0 2 -8.676672 0.000000 15.435330 11965 11966 11967 Parallel integral file used 2 records with 0 large values 11968 11969 11970 11971 Four-Index Transformation 11972 ------------------------- 11973 Number of basis functions: 28 11974 Number of shells: 12 11975 Number of occupied orbitals: 7 11976 Number of occ. correlated orbitals: 5 11977 Block length: 16 11978 Superscript MO index range: 3 - 7 11979 Subscript MO index range: 3 - 28 11980 MO coefficients read from: ./n2.movecs 11981 Number of operator matrices in core: 30 11982 Half-transformed integrals produced 11983 11984 Pass: 1 Index range: 3 - 7 Time: 0.13 11985 ------------------------------------------ 11986 MP2 Energy (coupled cluster initial guess) 11987 ------------------------------------------ 11988 Reference energy: -108.951705974696480 11989 MP2 Corr. energy: -0.310433378123477 11990 Total MP2 energy: -109.262139352819958 11991 11992 11993 **************************************************************************** 11994 the segmented parallel ccsd program: 2 nodes 11995 **************************************************************************** 11996 11997 11998 11999 12000 level of theory ccsd(t) 12001 number of core 2 12002 number of occupied 5 12003 number of virtual 21 12004 number of deleted 0 12005 total functions 28 12006 number of shells 12 12007 basis label 566 12008 12009 12010 12011 ***** ccsd parameters ***** 12012 iprt = 0 12013 convi = 0.100E-07 12014 maxit = 20 12015 mxvec = 5 12016 memory 26211692 12017 Restarting from old vector in ./n2.t2 12018 12019 12020------------------------------------------------------------------------- 12021 iter correlation delta rms T2 Non-T2 Main 12022 energy energy error ampl ampl Block 12023 time time time 12024------------------------------------------------------------------------- 12025 g_st2 size: 1 MB 12026 mem. avail 199 MB 12027Memory based method: ST2 is allocated 12028 ST2 array is replicated 0.00s 12029 1 -0.3123382248 -3.123D-01 9.441D-03 0.20 0.00 0.16 12030 g_st2 size: 1 MB 12031 mem. avail 199 MB 12032Memory based method: ST2 is allocated 12033 ST2 array is replicated 0.00s 12034 2 -0.3124358231 -9.760D-05 3.947D-04 0.06 0.00 0.02 12035 g_st2 size: 1 MB 12036 mem. avail 199 MB 12037Memory based method: ST2 is allocated 12038 ST2 array is replicated 0.00s 12039 3 -0.3123470620 8.876D-05 3.307D-04 0.06 0.00 0.02 12040 g_st2 size: 1 MB 12041 mem. avail 199 MB 12042Memory based method: ST2 is allocated 12043 ST2 array is replicated 0.00s 12044 4 -0.3123410623 6.000D-06 6.343D-05 0.06 0.00 0.02 12045 g_st2 size: 1 MB 12046 mem. avail 199 MB 12047Memory based method: ST2 is allocated 12048 ST2 array is replicated 0.00s 12049 5 -0.3123313677 9.695D-06 8.503D-06 0.06 0.00 0.02 12050 g_st2 size: 1 MB 12051 mem. avail 199 MB 12052Memory based method: ST2 is allocated 12053 ST2 array is replicated 0.00s 12054 6 -0.3123303081 1.060D-06 1.503D-06 0.06 0.00 0.02 12055 g_st2 size: 1 MB 12056 mem. avail 199 MB 12057Memory based method: ST2 is allocated 12058 ST2 array is replicated 0.00s 12059 7 -0.3123300329 2.751D-07 6.655D-07 0.06 0.00 0.02 12060 g_st2 size: 1 MB 12061 mem. avail 199 MB 12062Memory based method: ST2 is allocated 12063 ST2 array is replicated 0.00s 12064 8 -0.3123299732 5.969D-08 8.054D-08 0.06 0.00 0.02 12065 g_st2 size: 1 MB 12066 mem. avail 199 MB 12067Memory based method: ST2 is allocated 12068 ST2 array is replicated 0.00s 12069 9 -0.3123299536 1.963D-08 8.376D-08 0.06 0.00 0.02 12070 g_st2 size: 1 MB 12071 mem. avail 199 MB 12072Memory based method: ST2 is allocated 12073 ST2 array is replicated 0.00s 12074 10 -0.3123299526 9.838D-10 1.154D-08 0.06 0.00 0.02 12075 g_st2 size: 1 MB 12076 mem. avail 199 MB 12077Memory based method: ST2 is allocated 12078 ST2 array is replicated 0.00s 12079 11 -0.3123299526 4.213D-11 2.338D-09 0.06 0.00 0.02 12080 *************converged************* 12081------------------------------------------------------------------------- 12082 12083 ----------- 12084 CCSD Energy 12085 ----------- 12086 Reference energy: -108.951705974696480 12087 CCSD corr. energy: -0.312329952586725 12088 Total CCSD energy: -109.264035927283203 12089 12090 12091 -------------------------------- 12092 Spin Component Scaled (SCS) CCSD 12093 -------------------------------- 12094 Same spin contribution: -0.067149767880748 12095 Same spin scaling factor: 1.130000000000000 12096 Opposite spin contribution: -0.245180184705977 12097 Opposite spin scaling fact.: 1.270000000000000 12098 SCS-CCSD correlation energy: -0.387258072281837 12099 Total SCS-CCSD energy: -109.338964046978319 12100 memory 26211692 12101 12102 12103*********triples calculation********* 12104 12105nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 12106 memory available/node 26211564 12107 total number of virtual orbitals 21 12108 number of virtuals per integral pass 21 12109 number of integral evaluations 1 12110 number of occupied per triples pass 5 12111 number of triples passes 1 12112 12113 commencing integral evaluation 1 at 31.44 12114 symmetry use T 12115 commencing triples evaluation - blocking 1 12116 Time for integral evaluation pass 1 0.19 12117 Time for triples evaluation pass 1 0.09 12118 12119 pseudo-e(mp4) -0.13022066398765E-01 12120 pseudo-e(mp5) 0.72996265534794E-03 12121 e(t) -0.12292103743417E-01 12122 12123 -------------- 12124 CCSD(T) Energy 12125 -------------- 12126 Reference energy: -108.951705974696480 12127 12128 CCSD corr. energy: -0.312329952586725 12129 T(CCSD) corr. energy: -0.013022066398765 12130 Total CCSD+T(CCSD) energy: -109.277057993681964 12131 12132 CCSD corr. energy: -0.312329952586725 12133 (T) corr. energy: -0.012292103743417 12134 Total CCSD(T) energy: -109.276328031026623 12135 12136 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 12137 aoccsd 1 0.01 0.01 0.01 0.01 0.00 12138 iterdrv 1 0.03 0.03 0.03 0.03 0.00 12139 pampt 11 0.06 0.06 0.06 0.06 0.00 12140 t2pm 11 0.10 0.10 0.10 0.10 0.00 12141 sxy 11 0.02 0.02 0.02 0.02 0.00 12142 ints 3042 0.13 0.13 0.14 0.14 0.00 12143 f_write 78 0.00 0.00 0.00 0.00 0.00 12144 t2eri 429 0.08 0.08 0.08 0.08 0.00 12145 idx2 429 0.11 0.11 0.12 0.12 0.00 12146 idx34 11 0.01 0.01 0.01 0.01 0.00 12147 ht2pm 11 0.06 0.06 0.06 0.06 0.00 12148 itm 11 0.21 0.21 0.21 0.21 0.00 12149 pdiis 11 0.01 0.01 0.01 0.01 0.00 12150 r_read 390 0.00 0.00 0.00 0.00 0.00 12151 triples 1 0.20 0.20 0.20 0.20 0.00 12152 trpdrv 1 0.05 0.04 0.04 0.05 0.00 12153 dovvv 1560 0.02 0.02 0.02 0.02 0.00 12154 doooo 1560 0.01 0.01 0.01 0.01 0.00 12155 tengy 1300 0.01 0.01 0.01 0.01 0.00 12156 Total 1.12 1.12 1.12 1.12 0.00 12157 step -1 energy -109.27632803 12158 gradient -0.000886 12159 12160 12161 CCSD ENERGY GRADIENTS 12162 12163 atom coordinates gradient 12164 x y z x y z 12165 1 n 0.000000 0.000000 -1.057082 0.000000 0.000000 0.000626 12166 2 n 0.000000 0.000000 1.057082 0.000000 0.000000 -0.000626 12167 12168 12169 12170 Deleting state for ccsd(t) with suffix numg 12171 ./n2.movecs 12172 12173 12174 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 12175 ---- ---------------- -------- -------- -------- -------- -------- -------- 12176@ 1 -109.27648204 -9.9D-05 0.00063 0.00063 0.00326 0.00565 31.7 12177 12178 12179 12180 12181 Z-matrix (autoz) 12182 -------- 12183 12184 Units are Angstrom for bonds and degrees for angles 12185 12186 Type Name I J K L M Value Gradient 12187 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 12188 1 Stretch 1 2 1.11877 -0.00063 12189 12190 NWChem SCF Module 12191 ----------------- 12192 12193 12194 12195 ao basis = "ao basis" 12196 functions = 28 12197 atoms = 2 12198 closed shells = 7 12199 open shells = 0 12200 charge = 0.00 12201 wavefunction = RHF 12202 input vectors = ./n2.movecs 12203 output vectors = ./n2.movecs 12204 use symmetry = T 12205 symmetry adapt = T 12206 lock orbitals = T 12207 12208 12209 Summary of "ao basis" -> "ao basis" (spherical) 12210 ------------------------------------------------------------------------------ 12211 Tag Description Shells Functions and Types 12212 ---------------- ------------------------------ ------ --------------------- 12213 n cc-pvdz 6 14 3s2p1d 12214 12215 12216 Symmetry analysis of basis 12217 -------------------------- 12218 12219 ag 7 12220 au 1 12221 b1g 1 12222 b1u 7 12223 b2g 3 12224 b2u 3 12225 b3g 3 12226 b3u 3 12227 12228 12229 Forming initial guess at 31.8s 12230 12231 12232 Loading old vectors from job with title : 12233 12234 12235 12236 12237 Symmetry analysis of molecular orbitals - initial 12238 ------------------------------------------------- 12239 12240 Numbering of irreducible representations: 12241 12242 1 ag 2 au 3 b1g 4 b1u 5 b2g 12243 6 b2u 7 b3g 8 b3u 12244 12245 Orbital symmetries: 12246 12247 1 ag 2 b1u 3 ag 4 b1u 5 b3u 12248 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 12249 11 ag 12 b3u 13 b2u 14 ag 15 b2g 12250 16 b3g 17 b1u 12251 12252 12253 Starting SCF solution at 31.8s 12254 12255 12256 12257 ---------------------------------------------- 12258 Quadratically convergent ROHF 12259 12260 Convergence threshold : 1.000E-08 12261 Maximum no. of iterations : 30 12262 Final Fock-matrix accuracy: 1.000E-10 12263 ---------------------------------------------- 12264 12265 12266 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 12267 12268 12269 Integral file = ./n2.aoints.0 12270 Record size in doubles = 65536 No. of integs per rec = 43688 12271 Max. records in memory = 2 Max. records in file = 9140 12272 No. of bits per label = 8 No. of bits per value = 64 12273 12274 12275File balance: exchanges= 0 moved= 0 time= 0.0 12276 12277 12278 iter energy gnorm gmax time 12279 ----- ------------------- --------- --------- -------- 12280 1 -108.9498579572 7.24D-04 3.47D-04 29.4 12281 2 -108.9498579961 1.91D-07 1.15D-07 29.4 12282 3 -108.9498579961 6.94D-10 2.71D-10 29.4 12283 movecs_lock 6 5 12284 movecs_lock 7 6 12285 movecs_lock 5 7 12286 movecs_lock 13 12 12287 movecs_lock 12 13 12288 12289 12290 Final RHF results 12291 ------------------ 12292 12293 Total SCF energy = -108.949857996136 12294 One-electron energy = -193.359090405988 12295 Two-electron energy = 61.236853041709 12296 Nuclear repulsion energy = 23.172379368144 12297 12298 Time for solution = 0.3s 12299 12300 12301 12302 Symmetry analysis of molecular orbitals - final 12303 ----------------------------------------------- 12304 12305 Numbering of irreducible representations: 12306 12307 1 ag 2 au 3 b1g 4 b1u 5 b2g 12308 6 b2u 7 b3g 8 b3u 12309 12310 Orbital symmetries: 12311 12312 1 ag 2 b1u 3 ag 4 b1u 5 b3u 12313 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 12314 11 ag 12 b3u 13 b2u 14 ag 15 b2g 12315 16 b3g 17 b1u 12316 12317 Final eigenvalues 12318 ----------------- 12319 12320 1 12321 1 -15.6931 12322 2 -15.6901 12323 3 -1.4556 12324 4 -0.7810 12325 5 -0.5993 12326 6 -0.5993 12327 7 -0.6243 12328 8 0.1645 12329 9 0.1645 12330 10 0.5873 12331 11 0.8281 12332 12 0.8781 12333 13 0.8781 12334 14 0.9898 12335 15 1.0463 12336 16 1.0463 12337 17 1.1122 12338 12339 ROHF Final Molecular Orbital Analysis 12340 ------------------------------------- 12341 12342 Vector 2 Occ=2.000000D+00 E=-1.569014D+01 Symmetry=b1u 12343 MO Center= 1.9D-23, -2.8D-23, -1.5D-17, r^2= 3.3D-01 12344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12345 ----- ------------ --------------- ----- ------------ --------------- 12346 1 0.708274 1 N s 15 -0.708274 2 N s 12347 12348 Vector 3 Occ=2.000000D+00 E=-1.455565D+00 Symmetry=ag 12349 MO Center= -4.6D-21, -1.1D-20, -3.9D-18, r^2= 4.5D-01 12350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12351 ----- ------------ --------------- ----- ------------ --------------- 12352 2 0.334451 1 N s 16 0.334451 2 N s 12353 6 0.212743 1 N pz 20 -0.212743 2 N pz 12354 3 0.199550 1 N s 17 0.199550 2 N s 12355 12356 Vector 4 Occ=2.000000D+00 E=-7.809684D-01 Symmetry=b1u 12357 MO Center= 8.8D-39, -6.4D-37, -7.4D-17, r^2= 1.3D+00 12358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12359 ----- ------------ --------------- ----- ------------ --------------- 12360 3 0.422626 1 N s 17 -0.422626 2 N s 12361 2 0.330708 1 N s 16 -0.330708 2 N s 12362 6 -0.211736 1 N pz 20 -0.211736 2 N pz 12363 12364 Vector 5 Occ=2.000000D+00 E=-5.992724D-01 Symmetry=b3u 12365 MO Center= -1.4D-18, -1.4D-30, 3.8D-17, r^2= 9.2D-01 12366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12367 ----- ------------ --------------- ----- ------------ --------------- 12368 4 0.424827 1 N px 18 0.424827 2 N px 12369 7 0.261609 1 N px 21 0.261609 2 N px 12370 12371 Vector 6 Occ=2.000000D+00 E=-5.992724D-01 Symmetry=b2u 12372 MO Center= -5.2D-31, -3.8D-18, 2.1D-17, r^2= 9.2D-01 12373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12374 ----- ------------ --------------- ----- ------------ --------------- 12375 5 0.424827 1 N py 19 0.424827 2 N py 12376 8 0.261609 1 N py 22 0.261609 2 N py 12377 12378 Vector 7 Occ=2.000000D+00 E=-6.243323D-01 Symmetry=ag 12379 MO Center= 2.4D-20, 5.6D-20, -1.8D-16, r^2= 1.3D+00 12380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12381 ----- ------------ --------------- ----- ------------ --------------- 12382 6 0.454769 1 N pz 20 -0.454769 2 N pz 12383 3 -0.326009 1 N s 17 -0.326009 2 N s 12384 9 0.215815 1 N pz 23 -0.215815 2 N pz 12385 12386 Vector 8 Occ=0.000000D+00 E= 1.644910D-01 Symmetry=b2g 12387 MO Center= 3.2D-19, -3.2D-33, -7.8D-17, r^2= 1.4D+00 12388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12389 ----- ------------ --------------- ----- ------------ --------------- 12390 7 0.659557 1 N px 21 -0.659557 2 N px 12391 4 0.430260 1 N px 18 -0.430260 2 N px 12392 12393 Vector 9 Occ=0.000000D+00 E= 1.644910D-01 Symmetry=b3g 12394 MO Center= 8.8D-34, -1.4D-18, -8.8D-17, r^2= 1.4D+00 12395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12396 ----- ------------ --------------- ----- ------------ --------------- 12397 8 0.659557 1 N py 22 -0.659557 2 N py 12398 5 0.430260 1 N py 19 -0.430260 2 N py 12399 12400 Vector 10 Occ=0.000000D+00 E= 5.873482D-01 Symmetry=b1u 12401 MO Center= 1.8D-20, -4.0D-20, -7.7D-16, r^2= 3.2D+00 12402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12403 ----- ------------ --------------- ----- ------------ --------------- 12404 3 3.685082 1 N s 17 -3.685082 2 N s 12405 9 2.532232 1 N pz 23 2.532232 2 N pz 12406 2 0.171448 1 N s 16 -0.171448 2 N s 12407 12408 Vector 11 Occ=0.000000D+00 E= 8.280695D-01 Symmetry=ag 12409 MO Center= 2.1D-18, 4.9D-18, 2.1D-17, r^2= 2.2D+00 12410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12411 ----- ------------ --------------- ----- ------------ --------------- 12412 9 0.931380 1 N pz 23 -0.931380 2 N pz 12413 6 -0.470053 1 N pz 20 0.470053 2 N pz 12414 2 -0.293729 1 N s 16 -0.293729 2 N s 12415 1 -0.153943 1 N s 15 -0.153943 2 N s 12416 12417 Vector 12 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b3u 12418 MO Center= -9.4D-22, -1.6D-33, -8.7D-19, r^2= 1.8D+00 12419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12420 ----- ------------ --------------- ----- ------------ --------------- 12421 4 0.648941 1 N px 18 0.648941 2 N px 12422 7 -0.620614 1 N px 21 -0.620614 2 N px 12423 12424 Vector 13 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b2u 12425 MO Center= -7.6D-32, 2.7D-18, -6.9D-17, r^2= 1.8D+00 12426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12427 ----- ------------ --------------- ----- ------------ --------------- 12428 5 0.648941 1 N py 19 0.648941 2 N py 12429 8 -0.620614 1 N py 22 -0.620614 2 N py 12430 12431 Vector 14 Occ=0.000000D+00 E= 9.898196D-01 Symmetry=ag 12432 MO Center= -6.6D-19, -3.8D-18, -3.0D-16, r^2= 1.8D+00 12433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12434 ----- ------------ --------------- ----- ------------ --------------- 12435 2 1.040971 1 N s 16 1.040971 2 N s 12436 3 -0.936358 1 N s 17 -0.936358 2 N s 12437 1 0.428099 1 N s 15 0.428099 2 N s 12438 6 -0.261201 1 N pz 20 0.261201 2 N pz 12439 9 0.179168 1 N pz 23 -0.179168 2 N pz 12440 12441 Vector 15 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b2g 12442 MO Center= -1.0D-25, 2.7D-43, 8.0D-17, r^2= 2.0D+00 12443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12444 ----- ------------ --------------- ----- ------------ --------------- 12445 7 1.143941 1 N px 21 -1.143941 2 N px 12446 4 -0.730984 1 N px 18 0.730984 2 N px 12447 12448 Vector 16 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b3g 12449 MO Center= 4.7D-37, -1.8D-21, -2.8D-17, r^2= 2.0D+00 12450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12451 ----- ------------ --------------- ----- ------------ --------------- 12452 8 1.143941 1 N py 22 -1.143941 2 N py 12453 5 -0.730984 1 N py 19 0.730984 2 N py 12454 12455 Vector 17 Occ=0.000000D+00 E= 1.112239D+00 Symmetry=b1u 12456 MO Center= 4.5D-18, -2.7D-17, 2.0D-15, r^2= 1.2D+00 12457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12458 ----- ------------ --------------- ----- ------------ --------------- 12459 6 0.762888 1 N pz 20 0.762888 2 N pz 12460 9 -0.351851 1 N pz 23 -0.351851 2 N pz 12461 3 0.340796 1 N s 17 -0.340796 2 N s 12462 12 -0.224513 1 N d 0 26 0.224513 2 N d 0 12463 2 -0.187489 1 N s 16 0.187489 2 N s 12464 12465 12466 center of mass 12467 -------------- 12468 x = 0.00000000 y = 0.00000000 z = 0.00000000 12469 12470 moments of inertia (a.u.) 12471 ------------------ 12472 31.307195430411 0.000000000000 0.000000000000 12473 0.000000000000 31.307195430411 0.000000000000 12474 0.000000000000 0.000000000000 0.000000000000 12475 12476 Mulliken analysis of the total density 12477 -------------------------------------- 12478 12479 Atom Charge Shell Charges 12480 ----------- ------ ------------------------------------------------------- 12481 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 12482 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 12483 12484 Multipole analysis of the density wrt the origin 12485 ------------------------------------------------ 12486 12487 L x y z total open nuclear 12488 - - - - ----- ---- ------- 12489 0 0 0 0 -0.000000 0.000000 14.000000 12490 12491 1 1 0 0 0.000000 0.000000 0.000000 12492 1 0 1 0 0.000000 0.000000 0.000000 12493 1 0 0 1 0.000000 0.000000 0.000000 12494 12495 2 2 0 0 -7.594185 0.000000 0.000000 12496 2 1 1 0 0.000000 0.000000 0.000000 12497 2 1 0 1 0.000000 0.000000 0.000000 12498 2 0 2 0 -7.594185 0.000000 0.000000 12499 2 0 1 1 0.000000 0.000000 0.000000 12500 2 0 0 2 -8.681852 0.000000 15.650166 12501 12502 12503 Parallel integral file used 2 records with 0 large values 12504 12505 12506 12507 Four-Index Transformation 12508 ------------------------- 12509 Number of basis functions: 28 12510 Number of shells: 12 12511 Number of occupied orbitals: 7 12512 Number of occ. correlated orbitals: 5 12513 Block length: 16 12514 Superscript MO index range: 3 - 7 12515 Subscript MO index range: 3 - 28 12516 MO coefficients read from: ./n2.movecs 12517 Number of operator matrices in core: 30 12518 Half-transformed integrals produced 12519 12520 Pass: 1 Index range: 3 - 7 Time: 0.13 12521 ------------------------------------------ 12522 MP2 Energy (coupled cluster initial guess) 12523 ------------------------------------------ 12524 Reference energy: -108.949857996135719 12525 MP2 Corr. energy: -0.312821068129011 12526 Total MP2 energy: -109.262679064264731 12527 12528 12529 **************************************************************************** 12530 the segmented parallel ccsd program: 2 nodes 12531 **************************************************************************** 12532 12533 12534 12535 12536 level of theory ccsd(t) 12537 number of core 2 12538 number of occupied 5 12539 number of virtual 21 12540 number of deleted 0 12541 total functions 28 12542 number of shells 12 12543 basis label 566 12544 12545 12546 12547 ***** ccsd parameters ***** 12548 iprt = 0 12549 convi = 0.100E-07 12550 maxit = 20 12551 mxvec = 5 12552 memory 26211876 12553 Restarting from old vector in ./n2.t2 12554 12555 12556------------------------------------------------------------------------- 12557 iter correlation delta rms T2 Non-T2 Main 12558 energy energy error ampl ampl Block 12559 time time time 12560------------------------------------------------------------------------- 12561 g_st2 size: 1 MB 12562 mem. avail 199 MB 12563Memory based method: ST2 is allocated 12564 ST2 array is replicated 0.00s 12565 1 -0.3140811066 -3.141D-01 2.824D-04 0.20 0.00 0.16 12566 g_st2 size: 1 MB 12567 mem. avail 199 MB 12568Memory based method: ST2 is allocated 12569 ST2 array is replicated 0.00s 12570 2 -0.3140779663 3.140D-06 1.135D-05 0.06 0.00 0.02 12571 g_st2 size: 1 MB 12572 mem. avail 199 MB 12573Memory based method: ST2 is allocated 12574 ST2 array is replicated 0.00s 12575 3 -0.3140807297 -2.763D-06 1.037D-05 0.06 0.00 0.02 12576 g_st2 size: 1 MB 12577 mem. avail 199 MB 12578Memory based method: ST2 is allocated 12579 ST2 array is replicated 0.00s 12580 4 -0.3140808951 -1.654D-07 1.960D-06 0.06 0.00 0.02 12581 g_st2 size: 1 MB 12582 mem. avail 199 MB 12583Memory based method: ST2 is allocated 12584 ST2 array is replicated 0.00s 12585 5 -0.3140811977 -3.025D-07 2.489D-07 0.06 0.00 0.02 12586 g_st2 size: 1 MB 12587 mem. avail 199 MB 12588Memory based method: ST2 is allocated 12589 ST2 array is replicated 0.00s 12590 6 -0.3140812312 -3.352D-08 5.235D-08 0.06 0.00 0.02 12591 g_st2 size: 1 MB 12592 mem. avail 199 MB 12593Memory based method: ST2 is allocated 12594 ST2 array is replicated 0.00s 12595 7 -0.3140812397 -8.503D-09 2.087D-08 0.06 0.00 0.02 12596 g_st2 size: 1 MB 12597 mem. avail 199 MB 12598Memory based method: ST2 is allocated 12599 ST2 array is replicated 0.00s 12600 8 -0.3140812416 -1.899D-09 3.268D-09 0.06 0.00 0.02 12601 *************converged************* 12602------------------------------------------------------------------------- 12603 12604 ----------- 12605 CCSD Energy 12606 ----------- 12607 Reference energy: -108.949857996135719 12608 CCSD corr. energy: -0.314081241578513 12609 Total CCSD energy: -109.263939237714226 12610 12611 12612 -------------------------------- 12613 Spin Component Scaled (SCS) CCSD 12614 -------------------------------- 12615 Same spin contribution: -0.067403355911303 12616 Same spin scaling factor: 1.130000000000000 12617 Opposite spin contribution: -0.246677885667210 12618 Opposite spin scaling fact.: 1.270000000000000 12619 SCS-CCSD correlation energy: -0.389446706977129 12620 Total SCS-CCSD energy: -109.339304703112859 12621 memory 26211876 12622 12623 12624*********triples calculation********* 12625 12626nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211748 12627 memory available/node 26211748 12628 total number of virtual orbitals 21 12629 number of virtuals per integral pass 21 12630 number of integral evaluations 1 12631 number of occupied per triples pass 5 12632 number of triples passes 1 12633 12634 commencing integral evaluation 1 at 32.90 12635 symmetry use T 12636 commencing triples evaluation - blocking 1 12637 Time for integral evaluation pass 1 0.19 12638 Time for triples evaluation pass 1 0.09 12639 12640 pseudo-e(mp4) -0.13306965657661E-01 12641 pseudo-e(mp5) 0.76411014503323E-03 12642 e(t) -0.12542855512628E-01 12643 12644 -------------- 12645 CCSD(T) Energy 12646 -------------- 12647 Reference energy: -108.949857996135719 12648 12649 CCSD corr. energy: -0.314081241578513 12650 T(CCSD) corr. energy: -0.013306965657661 12651 Total CCSD+T(CCSD) energy: -109.277246203371888 12652 12653 CCSD corr. energy: -0.314081241578513 12654 (T) corr. energy: -0.012542855512628 12655 Total CCSD(T) energy: -109.276482093226861 12656 12657 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 12658 aoccsd 1 0.01 0.01 0.01 0.01 0.00 12659 iterdrv 1 0.02 0.02 0.02 0.02 0.00 12660 pampt 8 0.04 0.04 0.04 0.04 0.00 12661 t2pm 8 0.07 0.07 0.07 0.07 0.00 12662 sxy 8 0.02 0.01 0.02 0.02 0.00 12663 ints 3042 0.13 0.13 0.13 0.14 0.00 12664 f_write 78 0.00 0.00 0.00 0.00 0.00 12665 t2eri 312 0.06 0.05 0.06 0.06 0.00 12666 idx2 312 0.08 0.08 0.08 0.08 0.00 12667 idx34 8 0.00 0.00 0.00 0.00 0.00 12668 ht2pm 8 0.04 0.04 0.04 0.04 0.00 12669 itm 8 0.15 0.15 0.15 0.15 0.00 12670 pdiis 8 0.01 0.01 0.01 0.01 0.00 12671 r_read 273 0.00 0.00 0.00 0.00 0.00 12672 triples 1 0.20 0.20 0.20 0.20 0.00 12673 trpdrv 1 0.04 0.04 0.05 0.05 0.00 12674 dovvv 1680 0.03 0.02 0.02 0.03 0.00 12675 doooo 1680 0.01 0.01 0.01 0.01 0.00 12676 tengy 1400 0.01 0.01 0.01 0.01 0.00 12677 Total 0.93 0.93 0.93 0.93 0.00 12678 Line search: 12679 step= 1.00 grad=-2.6D-07 hess= 2.1D-07 energy= -109.276482 mode=accept 12680 new step= 1.00 predicted energy= -109.276482 12681 12682 -------- 12683 Step 2 12684 -------- 12685 12686 12687 Geometry "geometry" -> "geometry" 12688 --------------------------------- 12689 12690 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 12691 12692 No. Tag Charge X Y Z 12693 ---- ---------------- ---------- -------------- -------------- -------------- 12694 1 n 7.0000 0.00000000 0.00000000 -0.55949553 12695 2 n 7.0000 0.00000000 0.00000000 0.55949553 12696 12697 Atomic Mass 12698 ----------- 12699 12700 n 14.003070 12701 12702 12703 Effective nuclear repulsion energy (a.u.) 23.1723793681 12704 12705 Nuclear Dipole moment (a.u.) 12706 ---------------------------- 12707 X Y Z 12708 ---------------- ---------------- ---------------- 12709 0.0000000000 0.0000000000 0.0000000000 12710 12711 Symmetry information 12712 -------------------- 12713 12714 Group name D2h 12715 Group number 26 12716 Group order 8 12717 No. of unique centers 1 12718 12719 Symmetry unique atoms 12720 12721 1 12722 12723 NWChem Numerical Gradients Module 12724 --------------------------------- 12725 12726 12727 No. of totally-symmetric internal modes = 1 12728 12729 NWChem SCF Module 12730 ----------------- 12731 12732 12733 12734 ao basis = "ao basis" 12735 functions = 28 12736 atoms = 2 12737 closed shells = 7 12738 open shells = 0 12739 charge = 0.00 12740 wavefunction = RHF 12741 input vectors = ./n2.movecs 12742 output vectors = ./n2.movecs 12743 use symmetry = T 12744 symmetry adapt = T 12745 lock orbitals = T 12746 12747 12748 Summary of "ao basis" -> "ao basis" (spherical) 12749 ------------------------------------------------------------------------------ 12750 Tag Description Shells Functions and Types 12751 ---------------- ------------------------------ ------ --------------------- 12752 n cc-pvdz 6 14 3s2p1d 12753 12754 12755 Symmetry analysis of basis 12756 -------------------------- 12757 12758 ag 7 12759 au 1 12760 b1g 1 12761 b1u 7 12762 b2g 3 12763 b2u 3 12764 b3g 3 12765 b3u 3 12766 12767 12768 The SCF is already converged 12769 12770 Total SCF energy = -108.949857996136 12771 12772 12773 12774 Four-Index Transformation 12775 ------------------------- 12776 Number of basis functions: 28 12777 Number of shells: 12 12778 Number of occupied orbitals: 7 12779 Number of occ. correlated orbitals: 5 12780 Block length: 16 12781 Superscript MO index range: 3 - 7 12782 Subscript MO index range: 3 - 28 12783 MO coefficients read from: ./n2.movecs 12784 Number of operator matrices in core: 30 12785 Half-transformed integrals produced 12786 12787 Pass: 1 Index range: 3 - 7 Time: 0.13 12788 ------------------------------------------ 12789 MP2 Energy (coupled cluster initial guess) 12790 ------------------------------------------ 12791 Reference energy: -108.949857996135719 12792 MP2 Corr. energy: -0.312821068129011 12793 Total MP2 energy: -109.262679064264731 12794 12795 12796 **************************************************************************** 12797 the segmented parallel ccsd program: 2 nodes 12798 **************************************************************************** 12799 12800 12801 12802 12803 level of theory ccsd(t) 12804 number of core 2 12805 number of occupied 5 12806 number of virtual 21 12807 number of deleted 0 12808 total functions 28 12809 number of shells 12 12810 basis label 566 12811 12812 12813 12814 ***** ccsd parameters ***** 12815 iprt = 0 12816 convi = 0.100E-07 12817 maxit = 20 12818 mxvec = 5 12819 memory 26211692 12820 Restarting from old vector in ./n2.t2 12821 12822 12823------------------------------------------------------------------------- 12824 iter correlation delta rms T2 Non-T2 Main 12825 energy energy error ampl ampl Block 12826 time time time 12827------------------------------------------------------------------------- 12828 g_st2 size: 1 MB 12829 mem. avail 199 MB 12830Memory based method: ST2 is allocated 12831 ST2 array is replicated 0.00s 12832 1 -0.3140812422 -3.141D-01 2.693D-09 0.20 0.00 0.16 12833 g_st2 size: 1 MB 12834 mem. avail 199 MB 12835Memory based method: ST2 is allocated 12836 ST2 array is replicated 0.00s 12837 2 -0.3140812423 -8.433D-11 6.488D-10 0.06 0.00 0.02 12838 *************converged************* 12839------------------------------------------------------------------------- 12840 12841 ----------- 12842 CCSD Energy 12843 ----------- 12844 Reference energy: -108.949857996135719 12845 CCSD corr. energy: -0.314081242278247 12846 Total CCSD energy: -109.263939238413968 12847 12848 12849 -------------------------------- 12850 Spin Component Scaled (SCS) CCSD 12851 -------------------------------- 12852 Same spin contribution: -0.067403354427466 12853 Same spin scaling factor: 1.130000000000000 12854 Opposite spin contribution: -0.246677887850781 12855 Opposite spin scaling fact.: 1.270000000000000 12856 SCS-CCSD correlation energy: -0.389446708073528 12857 Total SCS-CCSD energy: -109.339304704209255 12858 memory 26211692 12859 12860 12861*********triples calculation********* 12862 12863nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 12864 memory available/node 26211564 12865 total number of virtual orbitals 21 12866 number of virtuals per integral pass 21 12867 number of integral evaluations 1 12868 number of occupied per triples pass 5 12869 number of triples passes 1 12870 12871 commencing integral evaluation 1 at 33.65 12872 symmetry use T 12873 commencing triples evaluation - blocking 1 12874 Time for integral evaluation pass 1 0.19 12875 Time for triples evaluation pass 1 0.09 12876 12877 pseudo-e(mp4) -0.13306965635398E-01 12878 pseudo-e(mp5) 0.76411014917914E-03 12879 e(t) -0.12542855486219E-01 12880 12881 -------------- 12882 CCSD(T) Energy 12883 -------------- 12884 Reference energy: -108.949857996135719 12885 12886 CCSD corr. energy: -0.314081242278247 12887 T(CCSD) corr. energy: -0.013306965635398 12888 Total CCSD+T(CCSD) energy: -109.277246204049362 12889 12890 CCSD corr. energy: -0.314081242278247 12891 (T) corr. energy: -0.012542855486219 12892 Total CCSD(T) energy: -109.276482093900185 12893 12894 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 12895 aoccsd 1 0.01 0.01 0.01 0.01 0.00 12896 iterdrv 1 0.02 0.02 0.02 0.02 0.00 12897 pampt 2 0.01 0.01 0.01 0.01 0.00 12898 t2pm 2 0.02 0.02 0.02 0.02 0.00 12899 sxy 2 0.01 0.00 0.01 0.01 0.00 12900 ints 3042 0.13 0.13 0.14 0.14 0.00 12901 f_write 78 0.00 0.00 0.00 0.00 0.00 12902 t2eri 78 0.02 0.01 0.01 0.02 0.00 12903 idx2 78 0.02 0.02 0.02 0.02 0.00 12904 idx34 2 0.00 0.00 0.00 0.00 0.00 12905 ht2pm 2 0.01 0.01 0.01 0.01 0.00 12906 itm 2 0.04 0.04 0.04 0.04 0.00 12907 pdiis 2 0.00 0.00 0.00 0.00 0.00 12908 r_read 39 0.00 0.00 0.00 0.00 0.00 12909 triples 1 0.20 0.20 0.20 0.20 0.00 12910 trpdrv 1 0.04 0.04 0.04 0.04 0.00 12911 dovvv 1590 0.02 0.02 0.02 0.02 0.00 12912 doooo 1590 0.01 0.01 0.01 0.01 0.00 12913 tengy 1325 0.01 0.01 0.01 0.01 0.00 12914 Total 0.57 0.57 0.57 0.57 0.00 12915 Reference energy -109.27648209 12916 12917 12918 Saving state for ccsd(t) with suffix numg 12919 ./n2.movecs 12920 ./n2.t2 12921 12922 Finite difference step 1.00000D-02 12923 Use five point formula F 12924 12925 NWChem SCF Module 12926 ----------------- 12927 12928 12929 12930 ao basis = "ao basis" 12931 functions = 28 12932 atoms = 2 12933 closed shells = 7 12934 open shells = 0 12935 charge = 0.00 12936 wavefunction = RHF 12937 input vectors = ./n2.movecs 12938 output vectors = ./n2.movecs 12939 use symmetry = T 12940 symmetry adapt = T 12941 lock orbitals = T 12942 12943 12944 Summary of "ao basis" -> "ao basis" (spherical) 12945 ------------------------------------------------------------------------------ 12946 Tag Description Shells Functions and Types 12947 ---------------- ------------------------------ ------ --------------------- 12948 n cc-pvdz 6 14 3s2p1d 12949 12950 12951 Symmetry analysis of basis 12952 -------------------------- 12953 12954 ag 7 12955 au 1 12956 b1g 1 12957 b1u 7 12958 b2g 3 12959 b2u 3 12960 b3g 3 12961 b3u 3 12962 12963 12964 Forming initial guess at 34.0s 12965 12966 12967 Loading old vectors from job with title : 12968 12969 12970 12971 12972 Symmetry analysis of molecular orbitals - initial 12973 ------------------------------------------------- 12974 12975 Numbering of irreducible representations: 12976 12977 1 ag 2 au 3 b1g 4 b1u 5 b2g 12978 6 b2u 7 b3g 8 b3u 12979 12980 Orbital symmetries: 12981 12982 1 ag 2 b1u 3 ag 4 b1u 5 b3u 12983 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 12984 11 ag 12 b3u 13 b2u 14 ag 15 b2g 12985 16 b3g 17 b1u 12986 12987 12988 Starting SCF solution at 34.0s 12989 12990 12991 12992 ---------------------------------------------- 12993 Quadratically convergent ROHF 12994 12995 Convergence threshold : 1.000E-08 12996 Maximum no. of iterations : 30 12997 Final Fock-matrix accuracy: 1.000E-10 12998 ---------------------------------------------- 12999 13000 13001 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 13002 13003 13004 Integral file = ./n2.aoints.0 13005 Record size in doubles = 65536 No. of integs per rec = 43688 13006 Max. records in memory = 2 Max. records in file = 9140 13007 No. of bits per label = 8 No. of bits per value = 64 13008 13009 13010File balance: exchanges= 0 moved= 0 time= 0.0 13011 13012 13013 iter energy gnorm gmax time 13014 ----- ------------------- --------- --------- -------- 13015 1 -108.9477133748 2.41D-02 1.15D-02 31.4 13016 2 -108.9477568114 4.78D-04 2.07D-04 31.4 13017 3 -108.9477568237 2.05D-07 8.57D-08 31.5 13018 4 -108.9477568237 8.12D-10 3.60D-10 31.5 13019 movecs_lock 6 5 13020 movecs_lock 7 6 13021 movecs_lock 5 7 13022 13023 13024 Final RHF results 13025 ------------------ 13026 13027 Total SCF energy = -108.947756823689 13028 One-electron energy = -193.057065239072 13029 Two-electron energy = 61.090873956022 13030 Nuclear repulsion energy = 23.018434459361 13031 13032 Time for solution = 0.3s 13033 13034 13035 13036 Symmetry analysis of molecular orbitals - final 13037 ----------------------------------------------- 13038 13039 Numbering of irreducible representations: 13040 13041 1 ag 2 au 3 b1g 4 b1u 5 b2g 13042 6 b2u 7 b3g 8 b3u 13043 13044 Orbital symmetries: 13045 13046 1 ag 2 b1u 3 ag 4 b1u 5 b3u 13047 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 13048 11 ag 12 b3u 13 b2u 14 ag 15 b2g 13049 16 b3g 17 b1u 13050 13051 Final eigenvalues 13052 ----------------- 13053 13054 1 13055 1 -15.6955 13056 2 -15.6926 13057 3 -1.4501 13058 4 -0.7834 13059 5 -0.5962 13060 6 -0.5962 13061 7 -0.6236 13062 8 0.1606 13063 9 0.1606 13064 10 0.5845 13065 11 0.8309 13066 12 0.8801 13067 13 0.8801 13068 14 0.9890 13069 15 1.0447 13070 16 1.0447 13071 17 1.1013 13072 13073 ROHF Final Molecular Orbital Analysis 13074 ------------------------------------- 13075 13076 Vector 2 Occ=2.000000D+00 E=-1.569260D+01 Symmetry=b1u 13077 MO Center= 3.5D-23, -5.1D-23, -4.9D-17, r^2= 3.4D-01 13078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13079 ----- ------------ --------------- ----- ------------ --------------- 13080 1 0.708236 1 N s 15 -0.708236 2 N s 13081 13082 Vector 3 Occ=2.000000D+00 E=-1.450121D+00 Symmetry=ag 13083 MO Center= 1.8D-22, 4.7D-22, -1.4D-17, r^2= 4.6D-01 13084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13085 ----- ------------ --------------- ----- ------------ --------------- 13086 2 0.334562 1 N s 16 0.334562 2 N s 13087 6 0.210946 1 N pz 20 -0.210946 2 N pz 13088 3 0.201502 1 N s 17 0.201502 2 N s 13089 13090 Vector 4 Occ=2.000000D+00 E=-7.833547D-01 Symmetry=b1u 13091 MO Center= -3.9D-21, 1.4D-20, 1.3D-17, r^2= 1.3D+00 13092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13093 ----- ------------ --------------- ----- ------------ --------------- 13094 3 0.422866 1 N s 17 -0.422866 2 N s 13095 2 0.331838 1 N s 16 -0.331838 2 N s 13096 6 -0.210239 1 N pz 20 -0.210239 2 N pz 13097 13098 Vector 5 Occ=2.000000D+00 E=-5.962308D-01 Symmetry=b3u 13099 MO Center= -1.4D-18, -1.4D-30, -3.5D-18, r^2= 9.3D-01 13100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13101 ----- ------------ --------------- ----- ------------ --------------- 13102 4 0.424283 1 N px 18 0.424283 2 N px 13103 7 0.263220 1 N px 21 0.263220 2 N px 13104 13105 Vector 6 Occ=2.000000D+00 E=-5.962308D-01 Symmetry=b2u 13106 MO Center= -5.1D-31, -3.7D-18, -1.2D-17, r^2= 9.3D-01 13107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13108 ----- ------------ --------------- ----- ------------ --------------- 13109 5 0.424283 1 N py 19 0.424283 2 N py 13110 8 0.263220 1 N py 22 0.263220 2 N py 13111 13112 Vector 7 Occ=2.000000D+00 E=-6.236404D-01 Symmetry=ag 13113 MO Center= 7.2D-21, 1.6D-20, -3.5D-18, r^2= 1.3D+00 13114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13115 ----- ------------ --------------- ----- ------------ --------------- 13116 6 0.454946 1 N pz 20 -0.454946 2 N pz 13117 3 -0.324324 1 N s 17 -0.324324 2 N s 13118 9 0.216713 1 N pz 23 -0.216713 2 N pz 13119 13120 Vector 8 Occ=0.000000D+00 E= 1.606421D-01 Symmetry=b2g 13121 MO Center= 3.6D-19, -3.2D-33, -7.6D-17, r^2= 1.4D+00 13122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13123 ----- ------------ --------------- ----- ------------ --------------- 13124 7 0.653556 1 N px 21 -0.653556 2 N px 13125 4 0.431089 1 N px 18 -0.431089 2 N px 13126 13127 Vector 9 Occ=0.000000D+00 E= 1.606421D-01 Symmetry=b3g 13128 MO Center= 8.6D-34, -1.5D-18, 1.0D-17, r^2= 1.4D+00 13129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13130 ----- ------------ --------------- ----- ------------ --------------- 13131 8 0.653556 1 N py 22 -0.653556 2 N py 13132 5 0.431089 1 N py 19 -0.431089 2 N py 13133 13134 Vector 10 Occ=0.000000D+00 E= 5.845271D-01 Symmetry=b1u 13135 MO Center= -1.6D-21, 3.5D-21, 1.3D-16, r^2= 3.1D+00 13136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13137 ----- ------------ --------------- ----- ------------ --------------- 13138 3 3.596883 1 N s 17 -3.596883 2 N s 13139 9 2.496171 1 N pz 23 2.496171 2 N pz 13140 2 0.172500 1 N s 16 -0.172500 2 N s 13141 13142 Vector 11 Occ=0.000000D+00 E= 8.309057D-01 Symmetry=ag 13143 MO Center= 2.1D-18, 4.9D-18, 5.7D-16, r^2= 2.2D+00 13144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13145 ----- ------------ --------------- ----- ------------ --------------- 13146 9 0.926495 1 N pz 23 -0.926495 2 N pz 13147 6 -0.473635 1 N pz 20 0.473635 2 N pz 13148 2 -0.290422 1 N s 16 -0.290422 2 N s 13149 1 -0.152386 1 N s 15 -0.152386 2 N s 13150 13151 Vector 12 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b3u 13152 MO Center= -7.8D-22, 7.2D-32, -1.3D-17, r^2= 1.8D+00 13153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13154 ----- ------------ --------------- ----- ------------ --------------- 13155 4 0.651230 1 N px 18 0.651230 2 N px 13156 7 -0.620866 1 N px 21 -0.620866 2 N px 13157 13158 Vector 13 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b2u 13159 MO Center= -8.7D-32, 2.7D-18, -1.5D-17, r^2= 1.8D+00 13160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13161 ----- ------------ --------------- ----- ------------ --------------- 13162 5 0.651230 1 N py 19 0.651230 2 N py 13163 8 -0.620866 1 N py 22 -0.620866 2 N py 13164 13165 Vector 14 Occ=0.000000D+00 E= 9.890236D-01 Symmetry=ag 13166 MO Center= -6.6D-19, -3.8D-18, 4.0D-16, r^2= 1.8D+00 13167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13168 ----- ------------ --------------- ----- ------------ --------------- 13169 2 1.041965 1 N s 16 1.041965 2 N s 13170 3 -0.937340 1 N s 17 -0.937340 2 N s 13171 1 0.428513 1 N s 15 0.428513 2 N s 13172 6 -0.258185 1 N pz 20 0.258185 2 N pz 13173 9 0.177917 1 N pz 23 -0.177917 2 N pz 13174 13175 Vector 15 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b2g 13176 MO Center= 2.8D-24, 6.7D-43, -9.4D-17, r^2= 2.0D+00 13177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13178 ----- ------------ --------------- ----- ------------ --------------- 13179 7 1.139344 1 N px 21 -1.139344 2 N px 13180 4 -0.730376 1 N px 18 0.730376 2 N px 13181 13182 Vector 16 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b3g 13183 MO Center= 1.7D-35, -6.0D-20, 3.2D-17, r^2= 2.0D+00 13184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13185 ----- ------------ --------------- ----- ------------ --------------- 13186 8 1.139344 1 N py 22 -1.139344 2 N py 13187 5 -0.730376 1 N py 19 0.730376 2 N py 13188 13189 Vector 17 Occ=0.000000D+00 E= 1.101271D+00 Symmetry=b1u 13190 MO Center= 4.4D-18, -2.7D-17, 2.0D-15, r^2= 1.2D+00 13191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13192 ----- ------------ --------------- ----- ------------ --------------- 13193 6 0.764895 1 N pz 20 0.764895 2 N pz 13194 9 -0.406615 1 N pz 23 -0.406615 2 N pz 13195 3 0.242801 1 N s 17 -0.242801 2 N s 13196 12 -0.222234 1 N d 0 26 0.222234 2 N d 0 13197 2 -0.175487 1 N s 16 0.175487 2 N s 13198 13199 13200 center of mass 13201 -------------- 13202 x = 0.00000000 y = 0.00000000 z = 0.00000000 13203 13204 moments of inertia (a.u.) 13205 ------------------ 13206 31.727354307050 0.000000000000 0.000000000000 13207 0.000000000000 31.727354307050 0.000000000000 13208 0.000000000000 0.000000000000 0.000000000000 13209 13210 Mulliken analysis of the total density 13211 -------------------------------------- 13212 13213 Atom Charge Shell Charges 13214 ----------- ------ ------------------------------------------------------- 13215 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 13216 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 13217 13218 Multipole analysis of the density wrt the origin 13219 ------------------------------------------------ 13220 13221 L x y z total open nuclear 13222 - - - - ----- ---- ------- 13223 0 0 0 0 -0.000000 0.000000 14.000000 13224 13225 1 1 0 0 0.000000 0.000000 0.000000 13226 1 0 1 0 0.000000 0.000000 0.000000 13227 1 0 0 1 -0.000000 0.000000 0.000000 13228 13229 2 2 0 0 -7.613054 0.000000 0.000000 13230 2 1 1 0 -0.000000 0.000000 0.000000 13231 2 1 0 1 0.000000 0.000000 0.000000 13232 2 0 2 0 -7.613054 0.000000 0.000000 13233 2 0 1 1 0.000000 0.000000 0.000000 13234 2 0 0 2 -8.686585 0.000000 15.860199 13235 13236 13237 Parallel integral file used 2 records with 0 large values 13238 13239 13240 13241 Four-Index Transformation 13242 ------------------------- 13243 Number of basis functions: 28 13244 Number of shells: 12 13245 Number of occupied orbitals: 7 13246 Number of occ. correlated orbitals: 5 13247 Block length: 16 13248 Superscript MO index range: 3 - 7 13249 Subscript MO index range: 3 - 28 13250 MO coefficients read from: ./n2.movecs 13251 Number of operator matrices in core: 30 13252 Half-transformed integrals produced 13253 13254 Pass: 1 Index range: 3 - 7 Time: 0.13 13255 ------------------------------------------ 13256 MP2 Energy (coupled cluster initial guess) 13257 ------------------------------------------ 13258 Reference energy: -108.947756823689062 13259 MP2 Corr. energy: -0.315168579259554 13260 Total MP2 energy: -109.262925402948611 13261 13262 13263 **************************************************************************** 13264 the segmented parallel ccsd program: 2 nodes 13265 **************************************************************************** 13266 13267 13268 13269 13270 level of theory ccsd(t) 13271 number of core 2 13272 number of occupied 5 13273 number of virtual 21 13274 number of deleted 0 13275 total functions 28 13276 number of shells 12 13277 basis label 566 13278 13279 13280 13281 ***** ccsd parameters ***** 13282 iprt = 0 13283 convi = 0.100E-07 13284 maxit = 20 13285 mxvec = 5 13286 memory 26211692 13287 Restarting from old vector in ./n2.t2 13288 13289 13290------------------------------------------------------------------------- 13291 iter correlation delta rms T2 Non-T2 Main 13292 energy energy error ampl ampl Block 13293 time time time 13294------------------------------------------------------------------------- 13295 g_st2 size: 1 MB 13296 mem. avail 199 MB 13297Memory based method: ST2 is allocated 13298 ST2 array is replicated 0.00s 13299 1 -0.3157891704 -3.158D-01 9.494D-03 0.20 0.00 0.16 13300 g_st2 size: 1 MB 13301 mem. avail 199 MB 13302Memory based method: ST2 is allocated 13303 ST2 array is replicated 0.00s 13304 2 -0.3156761705 1.130D-04 3.642D-04 0.06 0.00 0.02 13305 g_st2 size: 1 MB 13306 mem. avail 199 MB 13307Memory based method: ST2 is allocated 13308 ST2 array is replicated 0.00s 13309 3 -0.3157727151 -9.654D-05 3.642D-04 0.06 0.00 0.02 13310 g_st2 size: 1 MB 13311 mem. avail 199 MB 13312Memory based method: ST2 is allocated 13313 ST2 array is replicated 0.00s 13314 4 -0.3157777883 -5.073D-06 6.780D-05 0.06 0.00 0.02 13315 g_st2 size: 1 MB 13316 mem. avail 199 MB 13317Memory based method: ST2 is allocated 13318 ST2 array is replicated 0.00s 13319 5 -0.3157883765 -1.059D-05 7.932D-06 0.06 0.00 0.02 13320 g_st2 size: 1 MB 13321 mem. avail 199 MB 13322Memory based method: ST2 is allocated 13323 ST2 array is replicated 0.00s 13324 6 -0.3157895639 -1.187D-06 2.002D-06 0.06 0.00 0.02 13325 g_st2 size: 1 MB 13326 mem. avail 199 MB 13327Memory based method: ST2 is allocated 13328 ST2 array is replicated 0.00s 13329 7 -0.3157898590 -2.951D-07 7.323D-07 0.06 0.00 0.02 13330 g_st2 size: 1 MB 13331 mem. avail 199 MB 13332Memory based method: ST2 is allocated 13333 ST2 array is replicated 0.00s 13334 8 -0.3157899267 -6.773D-08 1.361D-07 0.06 0.00 0.02 13335 g_st2 size: 1 MB 13336 mem. avail 199 MB 13337Memory based method: ST2 is allocated 13338 ST2 array is replicated 0.00s 13339 9 -0.3157899483 -2.163D-08 9.699D-08 0.06 0.00 0.02 13340 g_st2 size: 1 MB 13341 mem. avail 199 MB 13342Memory based method: ST2 is allocated 13343 ST2 array is replicated 0.00s 13344 10 -0.3157899495 -1.201D-09 1.292D-08 0.06 0.00 0.02 13345 g_st2 size: 1 MB 13346 mem. avail 199 MB 13347Memory based method: ST2 is allocated 13348 ST2 array is replicated 0.00s 13349 11 -0.3157899495 -1.073D-11 2.567D-09 0.06 0.00 0.02 13350 *************converged************* 13351------------------------------------------------------------------------- 13352 13353 ----------- 13354 CCSD Energy 13355 ----------- 13356 Reference energy: -108.947756823689062 13357 CCSD corr. energy: -0.315789949538470 13358 Total CCSD energy: -109.263546773227532 13359 13360 13361 -------------------------------- 13362 Spin Component Scaled (SCS) CCSD 13363 -------------------------------- 13364 Same spin contribution: -0.067647270723245 13365 Same spin scaling factor: 1.130000000000000 13366 Opposite spin contribution: -0.248142678815225 13367 Opposite spin scaling fact.: 1.270000000000000 13368 SCS-CCSD correlation energy: -0.391582618012602 13369 Total SCS-CCSD energy: -109.339339441701668 13370 memory 26211692 13371 13372 13373*********triples calculation********* 13374 13375nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 13376 memory available/node 26211564 13377 total number of virtual orbitals 21 13378 number of virtuals per integral pass 21 13379 number of integral evaluations 1 13380 number of occupied per triples pass 5 13381 number of triples passes 1 13382 13383 commencing integral evaluation 1 at 35.31 13384 symmetry use T 13385 commencing triples evaluation - blocking 1 13386 Time for integral evaluation pass 1 0.19 13387 Time for triples evaluation pass 1 0.09 13388 13389 pseudo-e(mp4) -0.13588994768069E-01 13390 pseudo-e(mp5) 0.79838360463264E-03 13391 e(t) -0.12790611163436E-01 13392 13393 -------------- 13394 CCSD(T) Energy 13395 -------------- 13396 Reference energy: -108.947756823689062 13397 13398 CCSD corr. energy: -0.315789949538470 13399 T(CCSD) corr. energy: -0.013588994768069 13400 Total CCSD+T(CCSD) energy: -109.277135767995603 13401 13402 CCSD corr. energy: -0.315789949538470 13403 (T) corr. energy: -0.012790611163436 13404 Total CCSD(T) energy: -109.276337384390970 13405 13406 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 13407 aoccsd 1 0.01 0.01 0.01 0.01 0.00 13408 iterdrv 1 0.03 0.03 0.03 0.03 0.00 13409 pampt 11 0.06 0.06 0.06 0.06 0.00 13410 t2pm 11 0.10 0.10 0.10 0.10 0.00 13411 sxy 11 0.02 0.02 0.02 0.02 0.00 13412 ints 3042 0.13 0.13 0.14 0.14 0.00 13413 f_write 78 0.00 0.00 0.00 0.00 0.00 13414 t2eri 429 0.08 0.08 0.08 0.08 0.00 13415 idx2 429 0.11 0.11 0.12 0.12 0.00 13416 idx34 11 0.01 0.01 0.01 0.01 0.00 13417 ht2pm 11 0.06 0.06 0.06 0.06 0.00 13418 itm 11 0.21 0.21 0.21 0.21 0.00 13419 pdiis 11 0.01 0.01 0.01 0.01 0.00 13420 r_read 390 0.00 0.00 0.00 0.00 0.00 13421 triples 1 0.20 0.20 0.20 0.20 0.00 13422 trpdrv 1 0.05 0.04 0.04 0.05 0.00 13423 dovvv 1560 0.02 0.02 0.02 0.02 0.00 13424 doooo 1560 0.01 0.01 0.01 0.01 0.00 13425 tengy 1300 0.01 0.01 0.01 0.01 0.00 13426 Total 1.12 1.12 1.12 1.12 0.00 13427 step 1 energy -109.27633738 13428 NWChem SCF Module 13429 ----------------- 13430 13431 13432 13433 ao basis = "ao basis" 13434 functions = 28 13435 atoms = 2 13436 closed shells = 7 13437 open shells = 0 13438 charge = 0.00 13439 wavefunction = RHF 13440 input vectors = ./n2.movecs 13441 output vectors = ./n2.movecs 13442 use symmetry = T 13443 symmetry adapt = T 13444 lock orbitals = T 13445 13446 13447 Summary of "ao basis" -> "ao basis" (spherical) 13448 ------------------------------------------------------------------------------ 13449 Tag Description Shells Functions and Types 13450 ---------------- ------------------------------ ------ --------------------- 13451 n cc-pvdz 6 14 3s2p1d 13452 13453 13454 Symmetry analysis of basis 13455 -------------------------- 13456 13457 ag 7 13458 au 1 13459 b1g 1 13460 b1u 7 13461 b2g 3 13462 b2u 3 13463 b3g 3 13464 b3u 3 13465 13466 13467 Forming initial guess at 35.6s 13468 13469 13470 Loading old vectors from job with title : 13471 13472 13473 13474 13475 Symmetry analysis of molecular orbitals - initial 13476 ------------------------------------------------- 13477 13478 Numbering of irreducible representations: 13479 13480 1 ag 2 au 3 b1g 4 b1u 5 b2g 13481 6 b2u 7 b3g 8 b3u 13482 13483 Orbital symmetries: 13484 13485 1 ag 2 b1u 3 ag 4 b1u 5 b3u 13486 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 13487 11 ag 12 b3u 13 b2u 14 ag 15 b2g 13488 16 b3g 17 b1u 13489 13490 13491 Starting SCF solution at 35.6s 13492 13493 13494 13495 ---------------------------------------------- 13496 Quadratically convergent ROHF 13497 13498 Convergence threshold : 1.000E-08 13499 Maximum no. of iterations : 30 13500 Final Fock-matrix accuracy: 1.000E-10 13501 ---------------------------------------------- 13502 13503 13504 #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% 13505 13506 13507 Integral file = ./n2.aoints.0 13508 Record size in doubles = 65536 No. of integs per rec = 43688 13509 Max. records in memory = 2 Max. records in file = 9140 13510 No. of bits per label = 8 No. of bits per value = 64 13511 13512 13513File balance: exchanges= 0 moved= 0 time= 0.0 13514 13515 13516 iter energy gnorm gmax time 13517 ----- ------------------- --------- --------- -------- 13518 1 -108.9516130772 2.44D-02 1.17D-02 32.9 13519 2 -108.9516571010 4.78D-04 1.99D-04 33.0 13520 3 -108.9516571142 3.07D-08 1.77D-08 33.0 13521 4 -108.9516571142 4.18D-10 2.25D-10 33.0 13522 movecs_lock 6 5 13523 movecs_lock 7 6 13524 movecs_lock 5 7 13525 movecs_lock 16 15 13526 movecs_lock 15 16 13527 movecs_lock 27 26 13528 movecs_lock 26 27 13529 13530 13531 Final RHF results 13532 ------------------ 13533 13534 Total SCF energy = -108.951657114242 13535 One-electron energy = -193.664554833783 13536 Two-electron energy = 61.384500443357 13537 Nuclear repulsion energy = 23.328397276184 13538 13539 Time for solution = 0.3s 13540 13541 13542 13543 Symmetry analysis of molecular orbitals - final 13544 ----------------------------------------------- 13545 13546 Numbering of irreducible representations: 13547 13548 1 ag 2 au 3 b1g 4 b1u 5 b2g 13549 6 b2u 7 b3g 8 b3u 13550 13551 Orbital symmetries: 13552 13553 1 ag 2 b1u 3 ag 4 b1u 5 b3u 13554 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 13555 11 ag 12 b3u 13 b2u 14 ag 15 b2g 13556 16 b3g 17 b1u 13557 13558 Final eigenvalues 13559 ----------------- 13560 13561 1 13562 1 -15.6908 13563 2 -15.6877 13564 3 -1.4610 13565 4 -0.7786 13566 5 -0.6024 13567 6 -0.6024 13568 7 -0.6250 13569 8 0.1684 13570 9 0.1684 13571 10 0.5900 13572 11 0.8252 13573 12 0.8761 13574 13 0.8761 13575 14 0.9906 13576 15 1.0479 13577 16 1.0479 13578 17 1.1234 13579 13580 ROHF Final Molecular Orbital Analysis 13581 ------------------------------------- 13582 13583 Vector 2 Occ=2.000000D+00 E=-1.568766D+01 Symmetry=b1u 13584 MO Center= 2.5D-24, -3.7D-24, 2.8D-17, r^2= 3.3D-01 13585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13586 ----- ------------ --------------- ----- ------------ --------------- 13587 1 0.708314 1 N s 15 -0.708314 2 N s 13588 13589 Vector 3 Occ=2.000000D+00 E=-1.461037D+00 Symmetry=ag 13590 MO Center= -9.6D-21, -2.2D-20, 9.1D-18, r^2= 4.5D-01 13591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13592 ----- ------------ --------------- ----- ------------ --------------- 13593 2 0.334330 1 N s 16 0.334330 2 N s 13594 6 0.214534 1 N pz 20 -0.214534 2 N pz 13595 3 0.197610 1 N s 17 0.197610 2 N s 13596 13597 Vector 4 Occ=2.000000D+00 E=-7.785683D-01 Symmetry=b1u 13598 MO Center= 3.8D-21, -1.4D-20, 6.2D-17, r^2= 1.3D+00 13599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13600 ----- ------------ --------------- ----- ------------ --------------- 13601 3 0.422380 1 N s 17 -0.422380 2 N s 13602 2 0.329568 1 N s 16 -0.329568 2 N s 13603 6 -0.213224 1 N pz 20 -0.213224 2 N pz 13604 13605 Vector 5 Occ=2.000000D+00 E=-6.023547D-01 Symmetry=b3u 13606 MO Center= -1.4D-18, -1.4D-30, -2.6D-17, r^2= 9.2D-01 13607 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13608 ----- ------------ --------------- ----- ------------ --------------- 13609 4 0.425382 1 N px 18 0.425382 2 N px 13610 7 0.259978 1 N px 21 0.259978 2 N px 13611 13612 Vector 6 Occ=2.000000D+00 E=-6.023547D-01 Symmetry=b2u 13613 MO Center= -5.2D-31, -3.8D-18, -3.5D-18, r^2= 9.2D-01 13614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13615 ----- ------------ --------------- ----- ------------ --------------- 13616 5 0.425382 1 N py 19 0.425382 2 N py 13617 8 0.259978 1 N py 22 0.259978 2 N py 13618 13619 Vector 7 Occ=2.000000D+00 E=-6.250104D-01 Symmetry=ag 13620 MO Center= 4.1D-20, 9.4D-20, 7.8D-17, r^2= 1.3D+00 13621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13622 ----- ------------ --------------- ----- ------------ --------------- 13623 6 0.454590 1 N pz 20 -0.454590 2 N pz 13624 3 -0.327664 1 N s 17 -0.327664 2 N s 13625 9 0.214921 1 N pz 23 -0.214921 2 N pz 13626 13627 Vector 8 Occ=0.000000D+00 E= 1.683776D-01 Symmetry=b2g 13628 MO Center= 2.9D-19, -3.1D-33, -7.8D-18, r^2= 1.4D+00 13629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13630 ----- ------------ --------------- ----- ------------ --------------- 13631 7 0.665701 1 N px 21 -0.665701 2 N px 13632 4 0.429404 1 N px 18 -0.429404 2 N px 13633 13634 Vector 9 Occ=0.000000D+00 E= 1.683776D-01 Symmetry=b3g 13635 MO Center= 8.9D-34, -1.4D-18, -5.7D-17, r^2= 1.4D+00 13636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13637 ----- ------------ --------------- ----- ------------ --------------- 13638 8 0.665701 1 N py 22 -0.665701 2 N py 13639 5 0.429404 1 N py 19 -0.429404 2 N py 13640 13641 Vector 10 Occ=0.000000D+00 E= 5.900301D-01 Symmetry=b1u 13642 MO Center= 3.2D-20, -7.0D-20, 1.2D-15, r^2= 3.2D+00 13643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13644 ----- ------------ --------------- ----- ------------ --------------- 13645 3 3.774508 1 N s 17 -3.774508 2 N s 13646 9 2.568051 1 N pz 23 2.568051 2 N pz 13647 2 0.170438 1 N s 16 -0.170438 2 N s 13648 13649 Vector 11 Occ=0.000000D+00 E= 8.252494D-01 Symmetry=ag 13650 MO Center= 2.1D-18, 4.9D-18, 4.6D-16, r^2= 2.2D+00 13651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13652 ----- ------------ --------------- ----- ------------ --------------- 13653 9 0.936403 1 N pz 23 -0.936403 2 N pz 13654 6 -0.466524 1 N pz 20 0.466524 2 N pz 13655 2 -0.296769 1 N s 16 -0.296769 2 N s 13656 1 -0.155385 1 N s 15 -0.155385 2 N s 13657 13658 Vector 12 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b3u 13659 MO Center= -1.1D-21, -7.2D-32, 1.1D-17, r^2= 1.8D+00 13660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13661 ----- ------------ --------------- ----- ------------ --------------- 13662 4 0.646626 1 N px 18 0.646626 2 N px 13663 7 -0.620363 1 N px 21 -0.620363 2 N px 13664 13665 Vector 13 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b2u 13666 MO Center= -6.5D-32, 2.7D-18, 2.6D-18, r^2= 1.8D+00 13667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13668 ----- ------------ --------------- ----- ------------ --------------- 13669 5 0.646626 1 N py 19 0.646626 2 N py 13670 8 -0.620363 1 N py 22 -0.620363 2 N py 13671 13672 Vector 14 Occ=0.000000D+00 E= 9.906446D-01 Symmetry=ag 13673 MO Center= -6.7D-19, -3.8D-18, -3.9D-16, r^2= 1.8D+00 13674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13675 ----- ------------ --------------- ----- ------------ --------------- 13676 2 1.040043 1 N s 16 1.040043 2 N s 13677 3 -0.935369 1 N s 17 -0.935369 2 N s 13678 1 0.427717 1 N s 15 0.427717 2 N s 13679 6 -0.264089 1 N pz 20 0.264089 2 N pz 13680 9 0.180180 1 N pz 23 -0.180180 2 N pz 13681 13682 Vector 15 Occ=0.000000D+00 E= 1.047930D+00 Symmetry=b2g 13683 MO Center= 5.3D-21, 2.7D-43, -2.6D-17, r^2= 2.0D+00 13684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13685 ----- ------------ --------------- ----- ------------ --------------- 13686 7 1.148592 1 N px 21 -1.148592 2 N px 13687 4 -0.731585 1 N px 18 0.731585 2 N px 13688 13689 Vector 16 Occ=0.000000D+00 E= 1.047930D+00 Symmetry=b3g 13690 MO Center= -7.5D-43, -1.2D-20, 1.8D-17, r^2= 2.0D+00 13691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13692 ----- ------------ --------------- ----- ------------ --------------- 13693 8 1.148592 1 N py 22 -1.148592 2 N py 13694 5 -0.731585 1 N py 19 0.731585 2 N py 13695 13696 Vector 17 Occ=0.000000D+00 E= 1.123389D+00 Symmetry=b1u 13697 MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 13698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13699 ----- ------------ --------------- ----- ------------ --------------- 13700 6 0.760601 1 N pz 20 0.760601 2 N pz 13701 3 0.443940 1 N s 17 -0.443940 2 N s 13702 9 -0.295450 1 N pz 23 -0.295450 2 N pz 13703 12 -0.226706 1 N d 0 26 0.226706 2 N d 0 13704 2 -0.200359 1 N s 16 0.200359 2 N s 13705 13706 13707 center of mass 13708 -------------- 13709 x = 0.00000000 y = 0.00000000 z = 0.00000000 13710 13711 moments of inertia (a.u.) 13712 ------------------ 13713 30.889837167772 0.000000000000 0.000000000000 13714 0.000000000000 30.889837167772 0.000000000000 13715 0.000000000000 0.000000000000 0.000000000000 13716 13717 Mulliken analysis of the total density 13718 -------------------------------------- 13719 13720 Atom Charge Shell Charges 13721 ----------- ------ ------------------------------------------------------- 13722 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 13723 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 13724 13725 Multipole analysis of the density wrt the origin 13726 ------------------------------------------------ 13727 13728 L x y z total open nuclear 13729 - - - - ----- ---- ------- 13730 0 0 0 0 -0.000000 0.000000 14.000000 13731 13732 1 1 0 0 0.000000 0.000000 0.000000 13733 1 0 1 0 0.000000 0.000000 0.000000 13734 1 0 0 1 -0.000000 0.000000 0.000000 13735 13736 2 2 0 0 -7.575129 0.000000 0.000000 13737 2 1 1 0 0.000000 0.000000 0.000000 13738 2 1 0 1 0.000000 0.000000 0.000000 13739 2 0 2 0 -7.575129 0.000000 0.000000 13740 2 0 1 1 0.000000 0.000000 0.000000 13741 2 0 0 2 -8.676826 0.000000 15.441532 13742 13743 13744 Parallel integral file used 2 records with 0 large values 13745 13746 13747 13748 Four-Index Transformation 13749 ------------------------- 13750 Number of basis functions: 28 13751 Number of shells: 12 13752 Number of occupied orbitals: 7 13753 Number of occ. correlated orbitals: 5 13754 Block length: 16 13755 Superscript MO index range: 3 - 7 13756 Subscript MO index range: 3 - 28 13757 MO coefficients read from: ./n2.movecs 13758 Number of operator matrices in core: 30 13759 Half-transformed integrals produced 13760 13761 Pass: 1 Index range: 3 - 7 Time: 0.13 13762 ------------------------------------------ 13763 MP2 Energy (coupled cluster initial guess) 13764 ------------------------------------------ 13765 Reference energy: -108.951657114241712 13766 MP2 Corr. energy: -0.310502120018658 13767 Total MP2 energy: -109.262159234260366 13768 13769 13770 **************************************************************************** 13771 the segmented parallel ccsd program: 2 nodes 13772 **************************************************************************** 13773 13774 13775 13776 13777 level of theory ccsd(t) 13778 number of core 2 13779 number of occupied 5 13780 number of virtual 21 13781 number of deleted 0 13782 total functions 28 13783 number of shells 12 13784 basis label 566 13785 13786 13787 13788 ***** ccsd parameters ***** 13789 iprt = 0 13790 convi = 0.100E-07 13791 maxit = 20 13792 mxvec = 5 13793 memory 26211692 13794 Restarting from old vector in ./n2.t2 13795 13796 13797------------------------------------------------------------------------- 13798 iter correlation delta rms T2 Non-T2 Main 13799 energy energy error ampl ampl Block 13800 time time time 13801------------------------------------------------------------------------- 13802 g_st2 size: 1 MB 13803 mem. avail 199 MB 13804Memory based method: ST2 is allocated 13805 ST2 array is replicated 0.00s 13806 1 -0.3123887717 -3.124D-01 9.443D-03 0.20 0.00 0.16 13807 g_st2 size: 1 MB 13808 mem. avail 199 MB 13809Memory based method: ST2 is allocated 13810 ST2 array is replicated 0.00s 13811 2 -0.3124865276 -9.776D-05 3.942D-04 0.06 0.00 0.02 13812 g_st2 size: 1 MB 13813 mem. avail 199 MB 13814Memory based method: ST2 is allocated 13815 ST2 array is replicated 0.00s 13816 3 -0.3123976798 8.885D-05 3.311D-04 0.06 0.00 0.02 13817 g_st2 size: 1 MB 13818 mem. avail 199 MB 13819Memory based method: ST2 is allocated 13820 ST2 array is replicated 0.00s 13821 4 -0.3123916879 5.992D-06 6.349D-05 0.06 0.00 0.02 13822 g_st2 size: 1 MB 13823 mem. avail 199 MB 13824Memory based method: ST2 is allocated 13825 ST2 array is replicated 0.00s 13826 5 -0.3123819791 9.709D-06 8.473D-06 0.06 0.00 0.02 13827 g_st2 size: 1 MB 13828 mem. avail 199 MB 13829Memory based method: ST2 is allocated 13830 ST2 array is replicated 0.00s 13831 6 -0.3123809180 1.061D-06 1.522D-06 0.06 0.00 0.02 13832 g_st2 size: 1 MB 13833 mem. avail 199 MB 13834Memory based method: ST2 is allocated 13835 ST2 array is replicated 0.00s 13836 7 -0.3123806425 2.755D-07 6.649D-07 0.06 0.00 0.02 13837 g_st2 size: 1 MB 13838 mem. avail 199 MB 13839Memory based method: ST2 is allocated 13840 ST2 array is replicated 0.00s 13841 8 -0.3123805826 5.983D-08 8.135D-08 0.06 0.00 0.02 13842 g_st2 size: 1 MB 13843 mem. avail 199 MB 13844Memory based method: ST2 is allocated 13845 ST2 array is replicated 0.00s 13846 9 -0.3123805630 1.966D-08 8.402D-08 0.06 0.00 0.02 13847 g_st2 size: 1 MB 13848 mem. avail 199 MB 13849Memory based method: ST2 is allocated 13850 ST2 array is replicated 0.00s 13851 10 -0.3123805620 9.865D-10 1.156D-08 0.06 0.00 0.02 13852 g_st2 size: 1 MB 13853 mem. avail 199 MB 13854Memory based method: ST2 is allocated 13855 ST2 array is replicated 0.00s 13856 11 -0.3123805620 4.194D-11 2.350D-09 0.06 0.00 0.02 13857 *************converged************* 13858------------------------------------------------------------------------- 13859 13860 ----------- 13861 CCSD Energy 13862 ----------- 13863 Reference energy: -108.951657114241712 13864 CCSD corr. energy: -0.312380561956693 13865 Total CCSD energy: -109.264037676198399 13866 13867 13868 -------------------------------- 13869 Spin Component Scaled (SCS) CCSD 13870 -------------------------------- 13871 Same spin contribution: -0.067157146365418 13872 Same spin scaling factor: 1.130000000000000 13873 Opposite spin contribution: -0.245223415591275 13874 Opposite spin scaling fact.: 1.270000000000000 13875 SCS-CCSD correlation energy: -0.387321313193842 13876 Total SCS-CCSD energy: -109.338978427435563 13877 memory 26211692 13878 13879 13880*********triples calculation********* 13881 13882nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 13883 memory available/node 26211564 13884 total number of virtual orbitals 21 13885 number of virtuals per integral pass 21 13886 number of integral evaluations 1 13887 number of occupied per triples pass 5 13888 number of triples passes 1 13889 13890 commencing integral evaluation 1 at 36.97 13891 symmetry use T 13892 commencing triples evaluation - blocking 1 13893 Time for integral evaluation pass 1 0.19 13894 Time for triples evaluation pass 1 0.09 13895 13896 pseudo-e(mp4) -0.13030240341273E-01 13897 pseudo-e(mp5) 0.73093559421544E-03 13898 e(t) -0.12299304747057E-01 13899 13900 -------------- 13901 CCSD(T) Energy 13902 -------------- 13903 Reference energy: -108.951657114241712 13904 13905 CCSD corr. energy: -0.312380561956693 13906 T(CCSD) corr. energy: -0.013030240341273 13907 Total CCSD+T(CCSD) energy: -109.277067916539679 13908 13909 CCSD corr. energy: -0.312380561956693 13910 (T) corr. energy: -0.012299304747057 13911 Total CCSD(T) energy: -109.276336980945459 13912 13913 routine calls cpu(0) cpu-min cpu-ave cpu-max i/o 13914 aoccsd 1 0.01 0.01 0.01 0.01 0.00 13915 iterdrv 1 0.03 0.03 0.03 0.03 0.00 13916 pampt 11 0.06 0.06 0.06 0.06 0.00 13917 t2pm 11 0.10 0.10 0.10 0.10 0.00 13918 sxy 11 0.02 0.02 0.02 0.02 0.00 13919 ints 3042 0.13 0.13 0.14 0.14 0.00 13920 f_write 78 0.00 0.00 0.00 0.00 0.00 13921 t2eri 429 0.08 0.08 0.08 0.08 0.00 13922 idx2 429 0.11 0.11 0.11 0.12 0.00 13923 idx34 11 0.01 0.01 0.01 0.01 0.00 13924 ht2pm 11 0.06 0.06 0.06 0.06 0.00 13925 itm 11 0.21 0.21 0.21 0.21 0.00 13926 pdiis 11 0.01 0.01 0.01 0.01 0.00 13927 r_read 390 0.00 0.00 0.00 0.00 0.00 13928 triples 1 0.20 0.20 0.20 0.20 0.00 13929 trpdrv 1 0.04 0.04 0.04 0.04 0.00 13930 dovvv 1560 0.02 0.02 0.02 0.02 0.00 13931 doooo 1560 0.01 0.01 0.01 0.01 0.00 13932 tengy 1300 0.01 0.01 0.01 0.01 0.00 13933 Total 1.12 1.12 1.12 1.12 0.00 13934 step -1 energy -109.27633698 13935 gradient -0.000020 13936 13937 13938 CCSD ENERGY GRADIENTS 13939 13940 atom coordinates gradient 13941 x y z x y z 13942 1 n 0.000000 0.000000 -1.057293 0.000000 0.000000 0.000014 13943 2 n 0.000000 0.000000 1.057293 0.000000 0.000000 -0.000014 13944 13945 13946 13947 Deleting state for ccsd(t) with suffix numg 13948 ./n2.movecs 13949 13950 13951 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 13952 ---- ---------------- -------- -------- -------- -------- -------- -------- 13953@ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 37.3 13954 ok ok ok ok 13955 13956 13957 13958 Z-matrix (autoz) 13959 -------- 13960 13961 Units are Angstrom for bonds and degrees for angles 13962 13963 Type Name I J K L M Value Gradient 13964 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 13965 1 Stretch 1 2 1.11899 -0.00001 13966 13967 13968 ---------------------- 13969 Optimization converged 13970 ---------------------- 13971 13972 13973 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 13974 ---- ---------------- -------- -------- -------- -------- -------- -------- 13975@ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 37.3 13976 ok ok ok ok 13977 13978 13979 13980 Z-matrix (autoz) 13981 -------- 13982 13983 Units are Angstrom for bonds and degrees for angles 13984 13985 Type Name I J K L M Value Gradient 13986 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 13987 1 Stretch 1 2 1.11899 -0.00001 13988 13989 13990 13991 Geometry "geometry" -> "geometry" 13992 --------------------------------- 13993 13994 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 13995 13996 No. Tag Charge X Y Z 13997 ---- ---------------- ---------- -------------- -------------- -------------- 13998 1 n 7.0000 0.00000000 0.00000000 -0.55949553 13999 2 n 7.0000 0.00000000 0.00000000 0.55949553 14000 14001 Atomic Mass 14002 ----------- 14003 14004 n 14.003070 14005 14006 14007 Effective nuclear repulsion energy (a.u.) 23.1723793681 14008 14009 Nuclear Dipole moment (a.u.) 14010 ---------------------------- 14011 X Y Z 14012 ---------------- ---------------- ---------------- 14013 0.0000000000 0.0000000000 0.0000000000 14014 14015 Symmetry information 14016 -------------------- 14017 14018 Group name D2h 14019 Group number 26 14020 Group order 8 14021 No. of unique centers 1 14022 14023 Symmetry unique atoms 14024 14025 1 14026 14027 14028 Final and change from initial internal coordinates 14029 -------------------------------------------------- 14030 14031 14032 14033 Z-matrix (autoz) 14034 -------- 14035 14036 Units are Angstrom for bonds and degrees for angles 14037 14038 Type Name I J K L M Value Change 14039 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 14040 1 Stretch 1 2 1.11899 0.00620 14041 14042 ============================================================================== 14043 internuclear distances 14044 ------------------------------------------------------------------------------ 14045 center one | center two | atomic units | angstroms 14046 ------------------------------------------------------------------------------ 14047 2 n | 1 n | 2.11459 | 1.11899 14048 ------------------------------------------------------------------------------ 14049 number of included internuclear distances: 1 14050 ============================================================================== 14051 14052 14053 14054 14055 Task times cpu: 14.5s wall: 15.5s 14056 14057 14058 NWChem Input Module 14059 ------------------- 14060 14061 14062 Summary of allocated global arrays 14063----------------------------------- 14064 No active global arrays 14065 14066 14067 14068 GA Statistics for process 0 14069 ------------------------------ 14070 14071 create destroy get put acc scatter gather read&inc 14072calls: 1.12e+04 1.12e+04 3.66e+05 3.22e+05 3.89e+05 0 0 6578 14073number of processes/call 1.07e+00 1.09e+00 1.07e+00 0.00e+00 0.00e+00 14074bytes total: 8.40e+08 3.21e+08 4.49e+08 0.00e+00 0.00e+00 5.26e+04 14075bytes remote: 1.56e+08 6.68e+07 1.22e+08 0.00e+00 0.00e+00 0.00e+00 14076Max memory consumed for GA by this process: 1135792 bytes 14077 14078MA_summarize_allocated_blocks: starting scan ... 14079MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 14080MA usage statistics: 14081 14082 allocation statistics: 14083 heap stack 14084 ---- ----- 14085 current number of blocks 0 0 14086 maximum number of blocks 26 36 14087 current total bytes 0 0 14088 maximum total bytes 1063232 209701256 14089 maximum total K-bytes 1064 209702 14090 maximum total M-bytes 2 210 14091 14092 14093 CITATION 14094 -------- 14095 Please cite the following reference when publishing 14096 results obtained with NWChem: 14097 14098 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 14099 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 14100 E. Apra, T.L. Windus, W.A. de Jong 14101 "NWChem: a comprehensive and scalable open-source 14102 solution for large scale molecular simulations" 14103 Comput. Phys. Commun. 181, 1477 (2010) 14104 doi:10.1016/j.cpc.2010.04.018 14105 14106 AUTHORS & CONTRIBUTORS 14107 ---------------------- 14108 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 14109 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 14110 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, 14111 M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, 14112 M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, 14113 R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, 14114 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 14115 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 14116 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 14117 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 14118 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 14119 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 14120 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 14121 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 14122 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 14123 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 14124 14125 Total times cpu: 34.4s wall: 37.3s 14126