1 argument 1 = /home/edo/nwchem/nwchem-master/QA/tests/dft_s12gh/dft_s12gh.nw 2 NWChem w/ OpenMP: maximum threads = 1 3 4 5 6============================== echo of input deck ============================== 7echo 8start dft_s12gh_dat 9 10title "(CAM-)S12g/(CAM-)S12h gradients/frequencies" 11 12basis 13 * library def2-tzvp 14end 15 16geometry 17N 0.00000000 0.00000000 -0.11267328 18H -0.57588908 0.73807645 0.26743392 19H -0.35124842 -0.86777280 0.26743392 20H 0.92713750 0.12969634 0.26743392 21end 22dft 23 mult 1 24 iterations 99 25 tolerances tight 26# convergence damp 80 nolevelshifting diison 0.001 27 convergence energy 1d-7 28 grid fine 29 direct 30 xc s12g 31end 32task dft gradient 33task dft frequencies 34geometry 35O 1.908528 0.451975 -0.009947 36H 0.952456 0.234061 -0.004537 37H 2.343989 -0.411819 0.011755 38N -1.013936 -0.073304 0.000334 39H -1.397081 -0.063434 -0.941859 40H -1.408753 -0.884783 0.470021 41H -1.385203 0.747304 0.474233 42end 43task dft gradient 44 45geometry 46N 0.00000000 0.00000000 -0.11267328 47H -0.57588908 0.73807645 0.26743392 48H -0.35124842 -0.86777280 0.26743392 49H 0.92713750 0.12969634 0.26743392 50end 51dft 52 xc s12h 53end 54task dft gradient 55task dft frequencies 56geometry 57O 1.908528 0.451975 -0.009947 58H 0.952456 0.234061 -0.004537 59H 2.343989 -0.411819 0.011755 60N -1.013936 -0.073304 0.000334 61H -1.397081 -0.063434 -0.941859 62H -1.408753 -0.884783 0.470021 63H -1.385203 0.747304 0.474233 64end 65task dft gradient 66 67geometry 68N 0.00000000 0.00000000 -0.11267328 69H -0.57588908 0.73807645 0.26743392 70H -0.35124842 -0.86777280 0.26743392 71H 0.92713750 0.12969634 0.26743392 72end 73dft 74 xc cam-s12g 75end 76task dft gradient 77geometry 78O 1.908528 0.451975 -0.009947 79H 0.952456 0.234061 -0.004537 80H 2.343989 -0.411819 0.011755 81N -1.013936 -0.073304 0.000334 82H -1.397081 -0.063434 -0.941859 83H -1.408753 -0.884783 0.470021 84H -1.385203 0.747304 0.474233 85end 86task dft gradient 87 88geometry 89N 0.00000000 0.00000000 -0.11267328 90H -0.57588908 0.73807645 0.26743392 91H -0.35124842 -0.86777280 0.26743392 92H 0.92713750 0.12969634 0.26743392 93end 94dft 95 xc cam-s12h 96end 97task dft gradient 98geometry 99O 1.908528 0.451975 -0.009947 100H 0.952456 0.234061 -0.004537 101H 2.343989 -0.411819 0.011755 102N -1.013936 -0.073304 0.000334 103H -1.397081 -0.063434 -0.941859 104H -1.408753 -0.884783 0.470021 105H -1.385203 0.747304 0.474233 106end 107task dft gradient 108 109================================================================================ 110 111 112 113 114 115 116 Northwest Computational Chemistry Package (NWChem) 6.8 117 ------------------------------------------------------ 118 119 120 Environmental Molecular Sciences Laboratory 121 Pacific Northwest National Laboratory 122 Richland, WA 99352 123 124 Copyright (c) 1994-2018 125 Pacific Northwest National Laboratory 126 Battelle Memorial Institute 127 128 NWChem is an open-source computational chemistry package 129 distributed under the terms of the 130 Educational Community License (ECL) 2.0 131 A copy of the license is included with this distribution 132 in the LICENSE.TXT file 133 134 ACKNOWLEDGMENT 135 -------------- 136 137 This software and its documentation were developed at the 138 EMSL at Pacific Northwest National Laboratory, a multiprogram 139 national laboratory, operated for the U.S. Department of Energy 140 by Battelle under Contract Number DE-AC05-76RL01830. Support 141 for this work was provided by the Department of Energy Office 142 of Biological and Environmental Research, Office of Basic 143 Energy Sciences, and the Office of Advanced Scientific Computing. 144 145 146 Job information 147 --------------- 148 149 hostname = durian 150 program = /home/edo/nwchem/nwchem-master/bin/LINUX64/nwchem 151 date = Wed Sep 25 22:19:09 2019 152 153 compiled = Wed_Sep_25_14:58:59_2019 154 source = /home/edo/nwchem/nwchem-master 155 nwchem branch = Development 156 nwchem revision = nwchem_on_git-1108-g7833fa05e 157 ga revision = 5.7.0 158 use scalapack = T 159 input = /home/edo/nwchem/nwchem-master/QA/tests/dft_s12gh/dft_s12gh.nw 160 prefix = dft_s12gh_dat. 161 data base = ./dft_s12gh_dat.db 162 status = startup 163 nproc = 2 164 time left = -1s 165 166 167 168 Memory information 169 ------------------ 170 171 heap = 208704540 doubles = 1592.3 Mbytes 172 stack = 208704545 doubles = 1592.3 Mbytes 173 global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) 174 total = 834818173 doubles = 6369.2 Mbytes 175 verify = yes 176 hardfail = no 177 178 179 Directory information 180 --------------------- 181 182 0 permanent = . 183 0 scratch = . 184 185 186 187 188 NWChem Input Module 189 ------------------- 190 191 192 (CAM-)S12g/(CAM-)S12h gradients/frequencies 193 ------------------------------------------- 194 195 196 Summary of "ao basis" -> "" (cartesian) 197 ------------------------------------------------------------------------------ 198 Tag Description Shells Functions and Types 199 ---------------- ------------------------------ ------ --------------------- 200 * def2-tzvp on all atoms 201 202 203 204 Scaling coordinates for geometry "geometry" by 1.889725989 205 (inverse scale = 0.529177249) 206 207 C3V symmetry detected 208 209 ------ 210 auto-z 211 ------ 212 Looking for out-of-plane bends 213 no constraints, skipping 0.0000000000000000 214 no constraints, skipping 0.0000000000000000 215 216 217 Geometry "geometry" -> "" 218 ------------------------- 219 220 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 221 222 No. Tag Charge X Y Z 223 ---- ---------------- ---------- -------------- -------------- -------------- 224 1 N 7.0000 0.00000000 0.00000000 -0.11403216 225 2 H 1.0000 0.66196869 0.66196869 0.26607504 226 3 H 1.0000 -0.90426604 0.24229736 0.26607504 227 4 H 1.0000 0.24229736 -0.90426604 0.26607504 228 229 Atomic Mass 230 ----------- 231 232 N 14.003070 233 H 1.007825 234 235 236 Effective nuclear repulsion energy (a.u.) 11.9775159069 237 238 Nuclear Dipole moment (a.u.) 239 ---------------------------- 240 X Y Z 241 ---------------- ---------------- ---------------- 242 -0.0000000000 -0.0000000000 -0.0000000000 243 244 Symmetry information 245 -------------------- 246 247 Group name C3v 248 Group number 17 249 Group order 6 250 No. of unique centers 2 251 252 Symmetry unique atoms 253 254 1 2 255 256 257 258 Z-matrix (autoz) 259 -------- 260 261 Units are Angstrom for bonds and degrees for angles 262 263 Type Name I J K L M Value 264 ----------- -------- ----- ----- ----- ----- ----- ---------- 265 1 Stretch 1 2 1.01039 266 2 Stretch 1 3 1.01039 267 3 Stretch 1 4 1.01039 268 4 Bend 2 1 3 106.72101 269 5 Bend 2 1 4 106.72101 270 6 Bend 3 1 4 106.72101 271 7 Torsion 2 1 3 4 -113.82384 272 8 Torsion 2 1 4 3 113.82384 273 9 Torsion 3 1 2 4 113.82384 274 10 Torsion 2 4 1 3 -113.82384 275 11 Torsion 3 2 1 4 -113.82384 276 12 Torsion 2 3 1 4 113.82384 277 278 279 XYZ format geometry 280 ------------------- 281 4 282 geometry 283 N 0.00000000 0.00000000 -0.11403216 284 H 0.66196869 0.66196869 0.26607504 285 H -0.90426604 0.24229736 0.26607504 286 H 0.24229736 -0.90426604 0.26607504 287 288 ============================================================================== 289 internuclear distances 290 ------------------------------------------------------------------------------ 291 center one | center two | atomic units | angstroms 292 ------------------------------------------------------------------------------ 293 2 H | 1 N | 1.90936 | 1.01039 294 3 H | 1 N | 1.90936 | 1.01039 295 4 H | 1 N | 1.90936 | 1.01039 296 ------------------------------------------------------------------------------ 297 number of included internuclear distances: 3 298 ============================================================================== 299 300 301 302 ============================================================================== 303 internuclear angles 304 ------------------------------------------------------------------------------ 305 center 1 | center 2 | center 3 | degrees 306 ------------------------------------------------------------------------------ 307 2 H | 1 N | 3 H | 106.72 308 2 H | 1 N | 4 H | 106.72 309 3 H | 1 N | 4 H | 106.72 310 ------------------------------------------------------------------------------ 311 number of included internuclear angles: 3 312 ============================================================================== 313 314 315 316 317 NWChem DFT Module 318 ----------------- 319 320 321 (CAM-)S12g/(CAM-)S12h gradients/frequencies 322 323 324 Basis "ao basis" -> "ao basis" (cartesian) 325 ----- 326 N (Nitrogen) 327 ------------ 328 Exponent Coefficients 329 -------------- --------------------------------------------------------- 330 1 S 1.97308006E+04 0.000219 331 1 S 2.95789587E+03 0.001696 332 1 S 6.73221336E+02 0.008795 333 1 S 1.90682495E+02 0.035359 334 1 S 6.22954419E+01 0.110958 335 1 S 2.26541612E+01 0.249830 336 337 2 S 8.97914774E+00 0.406239 338 2 S 3.68630024E+00 0.243382 339 340 3 S 8.46600768E-01 1.000000 341 342 4 S 3.36471338E-01 1.000000 343 344 5 S 1.36476537E-01 1.000000 345 346 6 P 4.92003805E+01 0.005555 347 6 P 1.13467905E+01 0.038052 348 6 P 3.42739724E+00 0.149537 349 6 P 1.17855251E+00 0.349493 350 351 7 P 4.16422050E-01 1.000000 352 353 8 P 1.42608260E-01 1.000000 354 355 9 D 1.65400000E+00 1.000000 356 357 10 D 4.69000000E-01 1.000000 358 359 11 F 1.09300000E+00 1.000000 360 361 H (Hydrogen) 362 ------------ 363 Exponent Coefficients 364 -------------- --------------------------------------------------------- 365 1 S 3.40613410E+01 0.006025 366 1 S 5.12357460E+00 0.045021 367 1 S 1.16466260E+00 0.201897 368 369 2 S 3.27230410E-01 1.000000 370 371 3 S 1.03072410E-01 1.000000 372 373 4 P 8.00000000E-01 1.000000 374 375 376 377 Summary of "ao basis" -> "ao basis" (cartesian) 378 ------------------------------------------------------------------------------ 379 Tag Description Shells Functions and Types 380 ---------------- ------------------------------ ------ --------------------- 381 N def2-tzvp 11 36 5s3p2d1f 382 H def2-tzvp 4 6 3s1p 383 384 385 386 387 Summary of "ao basis" -> "ao basis" (cartesian) 388 ------------------------------------------------------------------------------ 389 Tag Description Shells Functions and Types 390 ---------------- ------------------------------ ------ --------------------- 391 N def2-tzvp 11 36 5s3p2d1f 392 H def2-tzvp 4 6 3s1p 393 394 395 Symmetry analysis of basis 396 -------------------------- 397 398 a1 20 399 a2 2 400 e 32 401 402 Caching 1-el integrals 403 Rotation of axis 404 405 General Information 406 ------------------- 407 SCF calculation type: DFT 408 Wavefunction type: closed shell. 409 No. of atoms : 4 410 No. of electrons : 10 411 Alpha electrons : 5 412 Beta electrons : 5 413 Charge : 0 414 Spin multiplicity: 1 415 Use of symmetry is: on ; symmetry adaption is: on 416 Maximum number of iterations: 99 417 This is a Direct SCF calculation. 418 AO basis - number of functions: 54 419 number of shells: 23 420 Convergence on energy requested: 1.00D-07 421 Convergence on density requested: 1.00D-05 422 Convergence on gradient requested: 5.00D-04 423 424 XC Information 425 -------------- 426 S12g Method XC Functional 427 Slater Exchange Functional 1.038 local 428 S12g(GGA-part) Exchange Functional 1.000 non-local 429 Perdew 1991 LDA Correlation Functional 1.000 local 430 PerdewBurkeErnz. Correlation Functional 1.000 non-local 431 432 Grid Information 433 ---------------- 434 Grid used for XC integration: fine 435 Radial quadrature: Mura-Knowles 436 Angular quadrature: Lebedev. 437 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 438 --- ---------- --------- --------- --------- 439 N 0.65 70 6.0 590 440 H 0.35 60 7.0 590 441 Grid pruning is: on 442 Number of quadrature shells: 130 443 Spatial weights used: Erf1 444 445 Convergence Information 446 ----------------------- 447 Convergence aids based upon iterative change in 448 total energy or number of iterations. 449 Levelshifting, if invoked, occurs when the 450 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 451 DIIS, if invoked, will attempt to extrapolate 452 using up to (NFOCK): 10 stored Fock matrices. 453 454 Damping( 0%) Levelshifting(0.5) DIIS 455 --------------- ------------------- --------------- 456 dE on: start ASAP start 457 dE off: 2 iters 99 iters 99 iters 458 459 460 Screening Tolerance Information 461 ------------------------------- 462 Density screening/tol_rho: 1.00D-10 463 AO Gaussian exp screening on grid/accAOfunc: 16 464 CD Gaussian exp screening on grid/accCDfunc: 20 465 XC Gaussian exp screening on grid/accXCfunc: 20 466 Schwarz screening/accCoul: 1.00D-08 467 468 Dispersion Parameters 469 --------------------- 470 471 DFT-D3 Model 472 s8 scale factor : 1.000000000000 473 sr6 scale factor : 0.844325150000 474 sr8 scale factor : 1.177559540000 475 vdW contrib : 1.000000000000 476 477 478 DFT-D3 Model 479 s8 scale factor : -0.000020828456 480 sr6 scale factor : 481 482 Superposition of Atomic Density Guess 483 ------------------------------------- 484 485 Sum of atomic energies: -55.81097942 486 487 Non-variational initial energy 488 ------------------------------ 489 490 Total energy = -56.228102 491 1-e energy = -98.244775 492 2-e energy = 30.039157 493 HOMO = -0.383258 494 LUMO = 0.062069 495 496 497 Symmetry analysis of molecular orbitals - initial 498 ------------------------------------------------- 499 500 Numbering of irreducible representations: 501 502 1 a1 2 a2 3 e 503 504 Orbital symmetries: 505 506 1 a1 2 a1 3 e 4 e 5 a1 507 6 a1 7 e 8 e 9 e 10 e 508 11 a1 12 a1 13 e 14 e 15 a1 509 510 Time after variat. SCF: 0.3 511 Time prior to 1st pass: 0.3 512 513 Grid_pts file = ./dft_s12gh_dat.gridpts.0 514 Record size in doubles = 12289 No. of grid_pts per rec = 3070 515 Max. records in memory = 15 Max. recs in file = 506625431 516 517 518 Memory utilization after 1st SCF pass: 519 Heap Space remaining (MW): 125.13 125131164 520 Stack Space remaining (MW): 208.70 208704100 521 522 convergence iter energy DeltaE RMS-Dens Diis-err time 523 ---------------- ----- ----------------- --------- --------- --------- ------ 524 d= 0,ls=0.0,diis 1 -56.5510495006 -6.85D+01 1.21D-02 4.34D-01 0.5 525 d= 0,ls=0.0,diis 2 -56.5382990817 1.28D-02 6.86D-03 3.74D-01 0.7 526 d= 0,ls=0.0,diis 3 -56.5696510783 -3.14D-02 2.30D-03 8.23D-02 1.0 527 d= 0,ls=0.0,diis 4 -56.5779255379 -8.27D-03 3.31D-04 6.96D-04 1.2 528 d= 0,ls=0.0,diis 5 -56.5779989278 -7.34D-05 2.56D-05 4.39D-06 1.4 529 d= 0,ls=0.0,diis 6 -56.5779994181 -4.90D-07 1.98D-06 1.29D-08 1.6 530 d= 0,ls=0.0,diis 7 -56.5779994194 -1.24D-09 2.55D-07 2.76D-10 1.8 531 532 533 Total DFT energy = -56.577999419375 534 One electron energy = -99.738503829536 535 Coulomb energy = 39.215647034151 536 Exchange-Corr. energy = -8.032637702463 537 Nuclear repulsion energy = 11.977515906929 538 539 Dispersion correction = -0.000020828456 540 541 Numeric. integr. density = 10.000000210649 542 543 Total iterative time = 1.5s 544 545 546 547 Occupations of the irreducible representations 548 ---------------------------------------------- 549 550 irrep alpha beta 551 -------- -------- -------- 552 a1 3.0 3.0 553 a2 0.0 0.0 554 e 2.0 2.0 555 556 557 DFT Final Molecular Orbital Analysis 558 ------------------------------------ 559 560 Vector 1 Occ=2.000000D+00 E=-1.396810D+01 Symmetry=a1 561 MO Center= 2.7D-21, 9.6D-22, -1.1D-01, r^2= 2.0D-02 562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 563 ----- ------------ --------------- ----- ------------ --------------- 564 2 0.620306 1 N s 1 0.450210 1 N s 565 4 -0.111521 1 N s 3 0.096378 1 N s 566 26 0.025069 1 N dzz 567 568 Vector 2 Occ=2.000000D+00 E=-7.832793D-01 Symmetry=a1 569 MO Center= 2.6D-15, 1.3D-15, 9.0D-02, r^2= 6.8D-01 570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 571 ----- ------------ --------------- ----- ------------ --------------- 572 4 0.522547 1 N s 3 0.229287 1 N s 573 2 -0.206476 1 N s 5 0.119316 1 N s 574 1 -0.095323 1 N s 37 0.092349 2 H s 575 43 0.092349 3 H s 49 0.092349 4 H s 576 38 0.083963 2 H s 44 0.083963 3 H s 577 578 Vector 3 Occ=2.000000D+00 E=-4.153631D-01 Symmetry=e 579 MO Center= -3.5D-02, -1.8D-01, 5.5D-02, r^2= 9.7D-01 580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 581 ----- ------------ --------------- ----- ------------ --------------- 582 7 0.308411 1 N py 50 -0.227149 4 H s 583 10 0.209719 1 N py 49 -0.172461 4 H s 584 6 -0.163619 1 N px 44 0.158798 3 H s 585 13 0.121030 1 N py 43 0.120567 3 H s 586 9 -0.111260 1 N px 51 -0.087272 4 H s 587 588 Vector 4 Occ=2.000000D+00 E=-4.153631D-01 Symmetry=e 589 MO Center= 3.5D-02, 1.8D-01, 5.5D-02, r^2= 9.7D-01 590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 591 ----- ------------ --------------- ----- ------------ --------------- 592 6 0.308411 1 N px 38 0.222827 2 H s 593 9 0.209719 1 N px 44 -0.170606 3 H s 594 37 0.169180 2 H s 7 0.163619 1 N py 595 43 -0.129532 3 H s 12 0.121030 1 N px 596 10 0.111260 1 N py 39 0.085611 2 H s 597 598 Vector 5 Occ=2.000000D+00 E=-2.212389D-01 Symmetry=a1 599 MO Center= -4.9D-16, 3.2D-16, -2.6D-01, r^2= 9.3D-01 600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 601 ----- ------------ --------------- ----- ------------ --------------- 602 8 0.400935 1 N pz 14 0.354807 1 N pz 603 11 0.300952 1 N pz 4 -0.185016 1 N s 604 5 -0.151947 1 N s 3 -0.117911 1 N s 605 2 0.074644 1 N s 38 0.046317 2 H s 606 44 0.046317 3 H s 50 0.046317 4 H s 607 608 Vector 6 Occ=0.000000D+00 E= 5.383339D-03 Symmetry=a1 609 MO Center= -3.5D-14, -1.1D-14, 4.4D-01, r^2= 4.5D+00 610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 611 ----- ------------ --------------- ----- ------------ --------------- 612 5 2.132579 1 N s 39 -1.002466 2 H s 613 45 -1.002466 3 H s 51 -1.002466 4 H s 614 4 0.522361 1 N s 14 0.416227 1 N pz 615 21 -0.196969 1 N dxx 24 -0.196969 1 N dyy 616 26 -0.179120 1 N dzz 8 0.118667 1 N pz 617 618 Vector 7 Occ=0.000000D+00 E= 8.779883D-02 Symmetry=e 619 MO Center= -6.6D-01, 1.9D-01, 4.5D-01, r^2= 4.2D+00 620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 621 ----- ------------ --------------- ----- ------------ --------------- 622 45 2.161732 3 H s 39 -1.100010 2 H s 623 51 -1.061722 4 H s 12 0.931039 1 N px 624 6 0.261046 1 N px 13 -0.239294 1 N py 625 44 -0.087681 3 H s 7 -0.067094 1 N py 626 46 -0.056545 3 H px 23 -0.050219 1 N dxz 627 628 Vector 8 Occ=0.000000D+00 E= 8.779883D-02 Symmetry=e 629 MO Center= 6.6D-01, -1.9D-01, 4.5D-01, r^2= 4.2D+00 630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 631 ----- ------------ --------------- ----- ------------ --------------- 632 51 -1.883168 4 H s 39 1.861062 2 H s 633 13 -0.931039 1 N py 7 -0.261046 1 N py 634 12 -0.239294 1 N px 22 0.082825 1 N dxy 635 50 0.076382 4 H s 38 -0.075486 2 H s 636 6 -0.067094 1 N px 25 0.050219 1 N dyz 637 638 Vector 9 Occ=0.000000D+00 E= 2.706837D-01 Symmetry=e 639 MO Center= -2.1D-01, -2.4D-02, -2.4D-01, r^2= 2.8D+00 640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 641 ----- ------------ --------------- ----- ------------ --------------- 642 13 1.455465 1 N py 38 -1.419039 2 H s 643 50 1.136273 4 H s 12 0.705168 1 N px 644 44 0.282766 3 H s 25 0.241910 1 N dyz 645 22 0.215176 1 N dxy 10 0.170987 1 N py 646 37 -0.118417 2 H s 23 0.117204 1 N dxz 647 648 Vector 10 Occ=0.000000D+00 E= 2.706837D-01 Symmetry=e 649 MO Center= 2.1D-01, 2.4D-02, -2.4D-01, r^2= 2.8D+00 650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 651 ----- ------------ --------------- ----- ------------ --------------- 652 44 1.475310 3 H s 12 1.455465 1 N px 653 50 -0.982537 4 H s 13 -0.705168 1 N py 654 38 -0.492772 2 H s 23 0.241910 1 N dxz 655 9 0.170987 1 N px 43 0.123113 3 H s 656 46 0.118833 3 H px 25 -0.117204 1 N dyz 657 658 Vector 11 Occ=0.000000D+00 E= 3.026642D-01 Symmetry=a1 659 MO Center= -3.9D-15, -7.8D-15, -4.8D-01, r^2= 2.8D+00 660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 661 ----- ------------ --------------- ----- ------------ --------------- 662 14 1.407949 1 N pz 11 -1.004164 1 N pz 663 3 0.516459 1 N s 5 -0.361001 1 N s 664 21 0.332029 1 N dxx 24 0.332029 1 N dyy 665 4 -0.312525 1 N s 26 0.305939 1 N dzz 666 38 -0.288841 2 H s 44 -0.288841 3 H s 667 668 Vector 12 Occ=0.000000D+00 E= 4.053828D-01 Symmetry=a1 669 MO Center= 2.9D-15, 6.5D-15, 4.5D-01, r^2= 3.7D+00 670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 671 ----- ------------ --------------- ----- ------------ --------------- 672 5 4.260405 1 N s 39 -1.335668 2 H s 673 45 -1.335668 3 H s 51 -1.335668 4 H s 674 3 -1.262381 1 N s 26 -0.835029 1 N dzz 675 21 -0.829595 1 N dxx 24 -0.829595 1 N dyy 676 38 0.757595 2 H s 44 0.757595 3 H s 677 678 Vector 13 Occ=0.000000D+00 E= 4.609275D-01 Symmetry=a1 679 MO Center= -1.7D-15, -4.9D-15, 3.6D-01, r^2= 2.6D+00 680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 681 ----- ------------ --------------- ----- ------------ --------------- 682 5 6.045378 1 N s 38 -1.280203 2 H s 683 44 -1.280203 3 H s 50 -1.280203 4 H s 684 14 1.209405 1 N pz 3 -1.105084 1 N s 685 4 1.049212 1 N s 39 -0.902954 2 H s 686 45 -0.902954 3 H s 51 -0.902954 4 H s 687 688 Vector 14 Occ=0.000000D+00 E= 4.681011D-01 Symmetry=e 689 MO Center= 3.0D-01, 2.0D-01, 1.8D-01, r^2= 3.6D+00 690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 691 ----- ------------ --------------- ----- ------------ --------------- 692 39 2.502422 2 H s 13 -1.708992 1 N py 693 51 -1.476961 4 H s 12 -1.386535 1 N px 694 10 1.201851 1 N py 45 -1.025460 3 H s 695 9 0.975082 1 N px 38 -0.861209 2 H s 696 50 0.508297 4 H s 44 0.352913 3 H s 697 698 Vector 15 Occ=0.000000D+00 E= 4.681011D-01 Symmetry=e 699 MO Center= -3.0D-01, -2.0D-01, 1.8D-01, r^2= 3.6D+00 700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 701 ----- ------------ --------------- ----- ------------ --------------- 702 45 2.297498 3 H s 51 -2.036824 4 H s 703 12 1.708992 1 N px 13 -1.386535 1 N py 704 9 -1.201851 1 N px 10 0.975082 1 N py 705 44 -0.790685 3 H s 50 0.700974 4 H s 706 39 -0.260674 2 H s 6 -0.237104 1 N px 707 708 Vector 16 Occ=0.000000D+00 E= 8.494469D-01 Symmetry=e 709 MO Center= -1.0D-02, 1.1D-02, -2.5D-02, r^2= 1.1D+00 710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 711 ----- ------------ --------------- ----- ------------ --------------- 712 23 0.981495 1 N dxz 22 -0.657535 1 N dxy 713 21 0.309134 1 N dxx 24 -0.309134 1 N dyy 714 12 -0.194407 1 N px 44 -0.181822 3 H s 715 52 0.147356 4 H px 48 -0.142359 3 H pz 716 38 0.138340 2 H s 41 -0.116177 2 H py 717 718 Vector 17 Occ=0.000000D+00 E= 8.494469D-01 Symmetry=e 719 MO Center= 1.0D-02, -1.1D-02, -2.5D-02, r^2= 1.1D+00 720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 721 ----- ------------ --------------- ----- ------------ --------------- 722 25 0.981495 1 N dyz 22 -0.618267 1 N dxy 723 21 -0.328767 1 N dxx 24 0.328767 1 N dyy 724 13 -0.194407 1 N py 50 -0.184846 4 H s 725 54 -0.144727 4 H pz 47 0.143739 3 H py 726 38 0.130079 2 H s 40 -0.118871 2 H px 727 728 Vector 18 Occ=0.000000D+00 E= 1.085958D+00 Symmetry=a1 729 MO Center= 1.0D-16, -1.3D-15, 4.9D-04, r^2= 1.5D+00 730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 731 ----- ------------ --------------- ----- ------------ --------------- 732 5 2.912225 1 N s 38 -1.183513 2 H s 733 44 -1.183513 3 H s 50 -1.183513 4 H s 734 26 -1.125151 1 N dzz 14 0.919405 1 N pz 735 21 0.463512 1 N dxx 24 0.463512 1 N dyy 736 4 0.456215 1 N s 39 -0.324803 2 H s 737 738 Vector 19 Occ=0.000000D+00 E= 1.192721D+00 Symmetry=e 739 MO Center= -7.5D-02, -1.5D-02, -4.4D-02, r^2= 2.2D+00 740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 741 ----- ------------ --------------- ----- ------------ --------------- 742 44 2.732167 3 H s 50 -1.920270 4 H s 743 23 1.701863 1 N dxz 9 1.090217 1 N px 744 21 -1.079768 1 N dxx 24 1.079768 1 N dyy 745 25 -0.911843 1 N dyz 12 0.888312 1 N px 746 38 -0.811897 2 H s 22 0.652742 1 N dxy 747 748 Vector 20 Occ=0.000000D+00 E= 1.192721D+00 Symmetry=e 749 MO Center= 7.5D-02, 1.5D-02, -4.4D-02, r^2= 2.2D+00 750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 751 ----- ------------ --------------- ----- ------------ --------------- 752 38 2.686086 2 H s 22 -2.159535 1 N dxy 753 50 -2.046167 4 H s 25 -1.701863 1 N dyz 754 10 -1.090217 1 N py 23 -0.911843 1 N dxz 755 13 -0.888312 1 N py 44 -0.639919 3 H s 756 9 -0.584128 1 N px 12 -0.475949 1 N px 757 758 Vector 21 Occ=0.000000D+00 E= 1.538228D+00 Symmetry=a1 759 MO Center= 2.1D-16, 2.0D-17, -2.5D-03, r^2= 1.9D+00 760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 761 ----- ------------ --------------- ----- ------------ --------------- 762 11 3.006861 1 N pz 21 1.262460 1 N dxx 763 24 1.262460 1 N dyy 38 -1.206641 2 H s 764 44 -1.206641 3 H s 50 -1.206641 4 H s 765 5 -1.160711 1 N s 8 -0.980269 1 N pz 766 3 0.879680 1 N s 14 -0.863493 1 N pz 767 768 Vector 22 Occ=0.000000D+00 E= 1.544061D+00 Symmetry=a2 769 MO Center= 2.2D-14, 1.5D-14, 2.7D-01, r^2= 1.4D+00 770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 771 ----- ------------ --------------- ----- ------------ --------------- 772 47 0.592334 3 H py 52 -0.592334 4 H px 773 40 0.433618 2 H px 41 -0.433618 2 H py 774 46 0.158715 3 H px 53 -0.158715 4 H py 775 776 Vector 23 Occ=0.000000D+00 E= 1.577060D+00 Symmetry=a1 777 MO Center= 1.3D-13, -8.6D-14, -3.3D-01, r^2= 2.1D+00 778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 779 ----- ------------ --------------- ----- ------------ --------------- 780 4 8.081055 1 N s 3 -4.205281 1 N s 781 21 -3.716450 1 N dxx 24 -3.716450 1 N dyy 782 26 -3.682144 1 N dzz 5 3.369035 1 N s 783 38 0.904113 2 H s 44 0.904113 3 H s 784 50 0.904113 4 H s 39 -0.747886 2 H s 785 786 Vector 24 Occ=0.000000D+00 E= 1.594445D+00 Symmetry=e 787 MO Center= 1.3D-01, -9.5D-02, 1.6D-01, r^2= 1.9D+00 788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 789 ----- ------------ --------------- ----- ------------ --------------- 790 10 3.023731 1 N py 13 -1.410358 1 N py 791 50 1.320413 4 H s 51 -1.263696 4 H s 792 38 -1.061317 2 H s 39 1.015729 2 H s 793 7 -0.853572 1 N py 25 0.751470 1 N dyz 794 35 -0.681798 1 N fyzz 28 -0.631040 1 N fxxy 795 796 Vector 25 Occ=0.000000D+00 E= 1.594445D+00 Symmetry=e 797 MO Center= -1.3D-01, 9.5D-02, 1.6D-01, r^2= 1.9D+00 798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 799 ----- ------------ --------------- ----- ------------ --------------- 800 9 3.023731 1 N px 12 -1.410358 1 N px 801 44 1.375092 3 H s 45 -1.316026 3 H s 802 38 -0.911930 2 H s 39 0.872759 2 H s 803 6 -0.853572 1 N px 23 0.751470 1 N dxz 804 32 -0.681798 1 N fxzz 27 -0.631040 1 N fxxx 805 806 Vector 26 Occ=0.000000D+00 E= 1.766842D+00 Symmetry=e 807 MO Center= 2.0D-01, 9.5D-02, -4.4D-02, r^2= 1.7D+00 808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 809 ----- ------------ --------------- ----- ------------ --------------- 810 10 2.265790 1 N py 9 1.605271 1 N px 811 38 -1.024645 2 H s 39 0.963016 2 H s 812 13 -0.757371 1 N py 42 0.684526 2 H pz 813 50 0.663734 4 H s 51 -0.623813 4 H s 814 7 -0.599992 1 N py 12 -0.536584 1 N px 815 816 Vector 27 Occ=0.000000D+00 E= 1.766842D+00 Symmetry=e 817 MO Center= -2.0D-01, -9.5D-02, -4.4D-02, r^2= 1.7D+00 818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 819 ----- ------------ --------------- ----- ------------ --------------- 820 9 2.265790 1 N px 10 -1.605271 1 N py 821 44 0.974787 3 H s 45 -0.916156 3 H s 822 50 -0.799951 4 H s 12 -0.757371 1 N px 823 51 0.751837 4 H s 48 -0.651217 3 H pz 824 6 -0.599992 1 N px 13 0.536584 1 N py 825 826 Vector 28 Occ=0.000000D+00 E= 2.043170D+00 Symmetry=a1 827 MO Center= -1.5D-15, -5.4D-15, 3.4D-01, r^2= 1.7D+00 828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 829 ----- ------------ --------------- ----- ------------ --------------- 830 4 10.073118 1 N s 3 -4.338942 1 N s 831 5 3.440047 1 N s 26 -3.116022 1 N dzz 832 21 -2.579258 1 N dxx 24 -2.579258 1 N dyy 833 38 -1.840724 2 H s 44 -1.840724 3 H s 834 50 -1.840724 4 H s 14 1.023474 1 N pz 835 836 Vector 29 Occ=0.000000D+00 E= 2.157777D+00 Symmetry=a1 837 MO Center= -8.1D-16, 1.5D-15, 3.3D-01, r^2= 1.4D+00 838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 839 ----- ------------ --------------- ----- ------------ --------------- 840 11 1.433128 1 N pz 5 1.115726 1 N s 841 4 1.061998 1 N s 21 -0.781945 1 N dxx 842 24 -0.781945 1 N dyy 42 -0.722075 2 H pz 843 48 -0.722075 3 H pz 54 -0.722075 4 H pz 844 3 -0.548164 1 N s 38 -0.519456 2 H s 845 846 Vector 30 Occ=0.000000D+00 E= 2.253896D+00 Symmetry=e 847 MO Center= 2.8D-01, -2.6D-02, 1.0D-01, r^2= 1.6D+00 848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 849 ----- ------------ --------------- ----- ------------ --------------- 850 38 1.794600 2 H s 50 -1.629772 4 H s 851 31 -0.877472 1 N fxyz 40 -0.781041 2 H px 852 25 -0.734874 1 N dyz 53 -0.735507 4 H py 853 37 -0.655706 2 H s 49 0.595481 4 H s 854 41 -0.511211 2 H py 10 -0.481455 1 N py 855 856 Vector 31 Occ=0.000000D+00 E= 2.253896D+00 Symmetry=e 857 MO Center= -2.8D-01, 2.6D-02, 1.0D-01, r^2= 1.6D+00 858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 859 ----- ------------ --------------- ----- ------------ --------------- 860 44 1.977062 3 H s 50 -1.131276 4 H s 861 46 0.981987 3 H px 38 -0.845785 2 H s 862 23 0.734874 1 N dxz 43 -0.722373 3 H s 863 53 -0.651543 4 H py 41 0.590780 2 H py 864 9 0.481455 1 N px 29 -0.438736 1 N fxxz 865 866 Vector 32 Occ=0.000000D+00 E= 2.289232D+00 Symmetry=e 867 MO Center= 6.0D-02, 4.6D-02, 1.6D-01, r^2= 1.6D+00 868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 869 ----- ------------ --------------- ----- ------------ --------------- 870 21 1.058093 1 N dxx 24 -1.058093 1 N dyy 871 44 -0.917444 3 H s 50 0.852113 4 H s 872 40 -0.690110 2 H px 48 0.656911 3 H pz 873 41 0.636659 2 H py 52 -0.630876 4 H px 874 54 -0.610132 4 H pz 47 0.540289 3 H py 875 876 Vector 33 Occ=0.000000D+00 E= 2.289232D+00 Symmetry=e 877 MO Center= -6.0D-02, -4.6D-02, 1.6D-01, r^2= 1.6D+00 878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 879 ----- ------------ --------------- ----- ------------ --------------- 880 22 2.116187 1 N dxy 38 -1.021655 2 H s 881 47 0.745750 3 H py 42 0.731528 2 H pz 882 52 0.670858 4 H px 50 0.567405 4 H s 883 53 0.519598 4 H py 25 -0.472815 1 N dyz 884 46 0.471891 3 H px 41 0.460363 2 H py 885 886 Vector 34 Occ=0.000000D+00 E= 2.939452D+00 Symmetry=a1 887 MO Center= -4.3D-14, 8.2D-15, 2.5D-01, r^2= 1.7D+00 888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 889 ----- ------------ --------------- ----- ------------ --------------- 890 4 5.788083 1 N s 11 2.152190 1 N pz 891 38 -2.152934 2 H s 44 -2.152934 3 H s 892 50 -2.152934 4 H s 46 -1.313170 3 H px 893 53 -1.313170 4 H py 3 -1.009834 1 N s 894 40 0.961307 2 H px 41 0.961307 2 H py 895 896 Vector 35 Occ=0.000000D+00 E= 3.082202D+00 Symmetry=e 897 MO Center= -2.7D-02, 1.8D-01, 2.0D-01, r^2= 1.4D+00 898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 899 ----- ------------ --------------- ----- ------------ --------------- 900 9 3.980963 1 N px 23 2.406599 1 N dxz 901 38 -2.368174 2 H s 44 2.214359 3 H s 902 22 1.848308 1 N dxy 10 1.318679 1 N py 903 46 1.101438 3 H px 41 1.083398 2 H py 904 25 0.797177 1 N dyz 40 0.756049 2 H px 905 906 Vector 36 Occ=0.000000D+00 E= 3.082202D+00 Symmetry=e 907 MO Center= 2.7D-02, -1.8D-01, 2.0D-01, r^2= 1.4D+00 908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 909 ----- ------------ --------------- ----- ------------ --------------- 910 10 3.980963 1 N py 50 2.645727 4 H s 911 25 2.406599 1 N dyz 44 -1.456071 3 H s 912 53 1.411359 4 H py 9 -1.318679 1 N px 913 38 -1.189656 2 H s 21 0.924154 1 N dxx 914 22 0.928501 1 N dxy 24 -0.924154 1 N dyy 915 916 Vector 37 Occ=0.000000D+00 E= 3.929676D+00 Symmetry=a1 917 MO Center= 4.5D-16, 5.2D-16, -1.6D-01, r^2= 6.5D-01 918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 919 ----- ------------ --------------- ----- ------------ --------------- 920 29 1.371343 1 N fxxz 34 1.371343 1 N fyyz 921 28 -0.912439 1 N fxxy 30 -0.912439 1 N fxyy 922 36 -0.770880 1 N fzzz 11 0.367819 1 N pz 923 5 0.355017 1 N s 38 -0.327691 2 H s 924 44 -0.327691 3 H s 50 -0.327691 4 H s 925 926 Vector 38 Occ=0.000000D+00 E= 4.176972D+00 Symmetry=e 927 MO Center= 5.5D-03, 5.3D-02, -2.2D-02, r^2= 6.4D-01 928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 929 ----- ------------ --------------- ----- ------------ --------------- 930 32 2.109497 1 N fxzz 35 1.005224 1 N fyzz 931 17 0.759816 1 N dxz 31 0.730621 1 N fxyz 932 9 -0.644542 1 N px 27 -0.517217 1 N fxxx 933 30 -0.517217 1 N fxyy 23 -0.502020 1 N dxz 934 38 0.476610 2 H s 42 -0.408455 2 H pz 935 936 Vector 39 Occ=0.000000D+00 E= 4.176972D+00 Symmetry=e 937 MO Center= -5.5D-03, -5.3D-02, -2.2D-02, r^2= 6.4D-01 938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 939 ----- ------------ --------------- ----- ------------ --------------- 940 35 2.109497 1 N fyzz 32 -1.005224 1 N fxzz 941 19 0.759816 1 N dyz 10 -0.644542 1 N py 942 28 -0.517217 1 N fxxy 33 -0.517217 1 N fyyy 943 25 -0.502020 1 N dyz 50 -0.497243 4 H s 944 54 0.426138 4 H pz 29 0.365311 1 N fxxz 945 946 Vector 40 Occ=0.000000D+00 E= 4.304868D+00 Symmetry=a2 947 MO Center= 2.4D-16, 2.7D-16, -9.6D-02, r^2= 7.1D-01 948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 949 ----- ------------ --------------- ----- ------------ --------------- 950 28 1.930283 1 N fxxy 30 -1.930283 1 N fxyy 951 27 0.643428 1 N fxxx 33 -0.643428 1 N fyyy 952 47 -0.335733 3 H py 52 0.335733 4 H px 953 40 -0.245773 2 H px 41 0.245773 2 H py 954 46 -0.089959 3 H px 53 0.089959 4 H py 955 956 Vector 41 Occ=0.000000D+00 E= 4.341389D+00 Symmetry=a1 957 MO Center= 5.8D-16, 1.3D-15, 1.6D-02, r^2= 8.4D-01 958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 959 ----- ------------ --------------- ----- ------------ --------------- 960 4 5.179248 1 N s 11 -2.919860 1 N pz 961 3 -2.784469 1 N s 36 2.204014 1 N fzzz 962 26 -1.760173 1 N dzz 29 1.742341 1 N fxxz 963 34 1.742341 1 N fyyz 21 -1.447384 1 N dxx 964 24 -1.447384 1 N dyy 5 0.800819 1 N s 965 966 Vector 42 Occ=0.000000D+00 E= 4.390149D+00 Symmetry=e 967 MO Center= 2.8D-02, -6.0D-02, -8.4D-02, r^2= 8.9D-01 968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 969 ----- ------------ --------------- ----- ------------ --------------- 970 9 3.600274 1 N px 27 -1.982202 1 N fxxx 971 30 -1.982202 1 N fxyy 32 -1.924670 1 N fxzz 972 12 -1.074255 1 N px 31 0.895119 1 N fxyz 973 16 0.717877 1 N dxy 45 -0.720239 3 H s 974 39 0.652589 2 H s 10 0.642702 1 N py 975 976 Vector 43 Occ=0.000000D+00 E= 4.390149D+00 Symmetry=e 977 MO Center= -2.8D-02, 6.0D-02, -8.4D-02, r^2= 8.9D-01 978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 979 ----- ------------ --------------- ----- ------------ --------------- 980 10 3.600274 1 N py 28 -1.982202 1 N fxxy 981 33 -1.982202 1 N fyyy 35 -1.924670 1 N fyzz 982 13 -1.074255 1 N py 51 -0.792602 4 H s 983 50 0.673256 4 H s 9 -0.642702 1 N px 984 31 0.623944 1 N fxyz 25 0.532482 1 N dyz 985 986 Vector 44 Occ=0.000000D+00 E= 4.461880D+00 Symmetry=a1 987 MO Center= 1.6D-14, 8.8D-15, -2.9D-01, r^2= 7.6D-01 988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 989 ----- ------------ --------------- ----- ------------ --------------- 990 4 27.427877 1 N s 3 -14.438602 1 N s 991 26 -7.955889 1 N dzz 21 -7.224544 1 N dxx 992 24 -7.224544 1 N dyy 5 1.129687 1 N s 993 15 -0.878856 1 N dxx 18 -0.878856 1 N dyy 994 29 -0.594403 1 N fxxz 34 -0.594403 1 N fyyz 995 996 Vector 45 Occ=0.000000D+00 E= 4.487363D+00 Symmetry=e 997 MO Center= 4.9D-04, -3.3D-04, -2.2D-01, r^2= 5.6D-01 998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 999 ----- ------------ --------------- ----- ------------ --------------- 1000 32 1.836055 1 N fxzz 17 -1.528714 1 N dxz 1001 23 1.264998 1 N dxz 9 -0.811326 1 N px 1002 16 0.572892 1 N dxy 22 -0.504560 1 N dxy 1003 15 -0.347633 1 N dxx 18 0.347633 1 N dyy 1004 12 0.338772 1 N px 48 0.311212 3 H pz 1005 1006 Vector 46 Occ=0.000000D+00 E= 4.487363D+00 Symmetry=e 1007 MO Center= -4.9D-04, 3.3D-04, -2.2D-01, r^2= 5.6D-01 1008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1009 ----- ------------ --------------- ----- ------------ --------------- 1010 35 1.836055 1 N fyzz 19 -1.528714 1 N dyz 1011 25 1.264998 1 N dyz 10 -0.811326 1 N py 1012 16 0.695267 1 N dxy 22 -0.612338 1 N dxy 1013 31 0.363233 1 N fxyz 13 0.338772 1 N py 1014 54 0.295524 4 H pz 15 0.286446 1 N dxx 1015 1016 Vector 47 Occ=0.000000D+00 E= 4.553631D+00 Symmetry=a1 1017 MO Center= -8.4D-15, -4.1D-16, -8.6D-02, r^2= 7.6D-01 1018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1019 ----- ------------ --------------- ----- ------------ --------------- 1020 4 29.656422 1 N s 3 -15.306280 1 N s 1021 21 -8.121807 1 N dxx 24 -8.121807 1 N dyy 1022 26 -7.312041 1 N dzz 20 -1.273387 1 N dzz 1023 28 -0.527774 1 N fxxy 30 -0.527774 1 N fxyy 1024 5 0.381859 1 N s 36 0.305713 1 N fzzz 1025 1026 Vector 48 Occ=0.000000D+00 E= 4.803714D+00 Symmetry=e 1027 MO Center= -2.5D-02, -9.3D-03, -1.2D-01, r^2= 6.1D-01 1028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1029 ----- ------------ --------------- ----- ------------ --------------- 1030 9 0.939239 1 N px 17 -0.906365 1 N dxz 1031 29 -0.871840 1 N fxxz 34 0.871840 1 N fyyz 1032 15 0.803258 1 N dxx 18 -0.803258 1 N dyy 1033 21 -0.720383 1 N dxx 24 0.720383 1 N dyy 1034 23 0.683034 1 N dxz 32 -0.669117 1 N fxzz 1035 1036 Vector 49 Occ=0.000000D+00 E= 4.803714D+00 Symmetry=e 1037 MO Center= 2.5D-02, 9.3D-03, -1.2D-01, r^2= 6.1D-01 1038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1039 ----- ------------ --------------- ----- ------------ --------------- 1040 31 -1.743679 1 N fxyz 16 1.606516 1 N dxy 1041 22 -1.440765 1 N dxy 10 -0.939239 1 N py 1042 19 0.906365 1 N dyz 25 -0.683034 1 N dyz 1043 35 0.669117 1 N fyzz 28 0.624981 1 N fxxy 1044 33 0.624981 1 N fyyy 9 -0.599000 1 N px 1045 1046 Vector 50 Occ=0.000000D+00 E= 5.329726D+00 Symmetry=e 1047 MO Center= -1.6D-01, -1.0D-01, 3.5D-02, r^2= 9.1D-01 1048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1049 ----- ------------ --------------- ----- ------------ --------------- 1050 29 2.122979 1 N fxxz 34 -2.122979 1 N fyyz 1051 44 -1.732649 3 H s 9 -1.656786 1 N px 1052 50 1.546546 4 H s 10 1.360218 1 N py 1053 23 -1.351879 1 N dxz 21 1.307629 1 N dxx 1054 24 -1.307629 1 N dyy 43 -1.178444 3 H s 1055 1056 Vector 51 Occ=0.000000D+00 E= 5.329726D+00 Symmetry=e 1057 MO Center= 1.6D-01, 1.0D-01, 3.5D-02, r^2= 9.1D-01 1058 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1059 ----- ------------ --------------- ----- ------------ --------------- 1060 31 4.245957 1 N fxyz 22 2.615257 1 N dxy 1061 38 -1.893244 2 H s 10 1.656786 1 N py 1062 9 1.360218 1 N px 25 1.351879 1 N dyz 1063 37 -1.287671 2 H s 23 1.109890 1 N dxz 1064 50 1.107792 4 H s 41 0.932863 2 H py 1065 1066 Vector 52 Occ=0.000000D+00 E= 5.726711D+00 Symmetry=a1 1067 MO Center= -9.3D-15, 1.7D-14, -6.5D-03, r^2= 9.2D-01 1068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1069 ----- ------------ --------------- ----- ------------ --------------- 1070 4 16.489007 1 N s 3 -7.309166 1 N s 1071 26 -3.661224 1 N dzz 21 -2.516633 1 N dxx 1072 24 -2.516633 1 N dyy 28 2.021905 1 N fxxy 1073 30 2.021905 1 N fxyy 29 1.475199 1 N fxxz 1074 34 1.475199 1 N fyyz 38 -1.345494 2 H s 1075 1076 Vector 53 Occ=0.000000D+00 E= 1.171545D+01 Symmetry=a1 1077 MO Center= 1.8D-15, 9.3D-16, -1.2D-01, r^2= 4.2D-01 1078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1079 ----- ------------ --------------- ----- ------------ --------------- 1080 4 20.030971 1 N s 26 -5.563936 1 N dzz 1081 21 -5.422105 1 N dxx 24 -5.422105 1 N dyy 1082 20 -3.230783 1 N dzz 15 -3.204351 1 N dxx 1083 18 -3.204351 1 N dyy 3 -2.861332 1 N s 1084 2 -1.750982 1 N s 5 0.697884 1 N s 1085 1086 Vector 54 Occ=0.000000D+00 E= 5.121053D+01 Symmetry=a1 1087 MO Center= -2.8D-17, 1.5D-17, -1.2D-01, r^2= 1.0D-01 1088 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1089 ----- ------------ --------------- ----- ------------ --------------- 1090 3 8.637314 1 N s 2 -3.999274 1 N s 1091 15 -2.604978 1 N dxx 18 -2.604978 1 N dyy 1092 20 -2.610683 1 N dzz 4 -1.811179 1 N s 1093 1 1.687325 1 N s 5 0.887879 1 N s 1094 39 -0.130924 2 H s 45 -0.130924 3 H s 1095 1096 1097 center of mass 1098 -------------- 1099 x = -0.00000000 y = -0.00000000 z = -0.08793827 1100 1101 moments of inertia (a.u.) 1102 ------------------ 1103 6.014242793971 0.000000000000 0.000000000000 1104 0.000000000000 6.014242793971 0.000000000000 1105 0.000000000000 0.000000000000 9.462566422454 1106 1107 Multipole analysis of the density 1108 --------------------------------- 1109 1110 L x y z total alpha beta nuclear 1111 - - - - ----- ----- ---- ------- 1112 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1113 1114 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 1115 1 0 1 0 -0.000000 0.000000 0.000000 -0.000000 1116 1 0 0 1 0.651842 0.325921 0.325921 -0.000000 1117 1118 2 2 0 0 -4.664711 -4.679630 -4.679630 4.694548 1119 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1120 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 1121 2 0 2 0 -4.664711 -4.679630 -4.679630 4.694548 1122 2 0 1 1 -0.000000 0.000000 0.000000 -0.000000 1123 2 0 0 2 -6.886978 -3.985239 -3.985239 1.083501 1124 1125 1126 General Information 1127 ------------------- 1128 SCF calculation type: DFT 1129 Wavefunction type: closed shell. 1130 No. of atoms : 4 1131 No. of electrons : 10 1132 Alpha electrons : 5 1133 Beta electrons : 5 1134 Charge : 0 1135 Spin multiplicity: 1 1136 Use of symmetry is: on ; symmetry adaption is: on 1137 Maximum number of iterations: 99 1138 This is a Direct SCF calculation. 1139 AO basis - number of functions: 54 1140 number of shells: 23 1141 Convergence on energy requested: 1.00D-07 1142 Convergence on density requested: 1.00D-05 1143 Convergence on gradient requested: 5.00D-04 1144 1145 XC Information 1146 -------------- 1147 S12g Method XC Functional 1148 Slater Exchange Functional 1.038 local 1149 S12g(GGA-part) Exchange Functional 1.000 non-local 1150 Perdew 1991 LDA Correlation Functional 1.000 local 1151 PerdewBurkeErnz. Correlation Functional 1.000 non-local 1152 1153 Grid Information 1154 ---------------- 1155 Grid used for XC integration: fine 1156 Radial quadrature: Mura-Knowles 1157 Angular quadrature: Lebedev. 1158 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1159 --- ---------- --------- --------- --------- 1160 N 0.65 70 6.0 590 1161 H 0.35 60 7.0 590 1162 Grid pruning is: on 1163 Number of quadrature shells: 130 1164 Spatial weights used: Erf1 1165 1166 Convergence Information 1167 ----------------------- 1168 Convergence aids based upon iterative change in 1169 total energy or number of iterations. 1170 Levelshifting, if invoked, occurs when the 1171 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1172 DIIS, if invoked, will attempt to extrapolate 1173 using up to (NFOCK): 10 stored Fock matrices. 1174 1175 Damping( 0%) Levelshifting(0.5) DIIS 1176 --------------- ------------------- --------------- 1177 dE on: start ASAP start 1178 dE off: 2 iters 99 iters 99 iters 1179 1180 1181 Screening Tolerance Information 1182 ------------------------------- 1183 Density screening/tol_rho: 1.00D-10 1184 AO Gaussian exp screening on grid/accAOfunc: 16 1185 CD Gaussian exp screening on grid/accCDfunc: 20 1186 XC Gaussian exp screening on grid/accXCfunc: 20 1187 Schwarz screening/accCoul: 1.00D-08 1188 1189 1190 1191 NWChem DFT Gradient Module 1192 -------------------------- 1193 1194 1195 (CAM-)S12g/(CAM-)S12h gradients/frequencies 1196 1197 1198 1199 charge = 0.00 1200 wavefunction = closed shell 1201 1202 Rotation of axis 1203 Using symmetry 1204 1205 1206 DFT ENERGY GRADIENTS 1207 1208 atom coordinates gradient 1209 x y z x y z 1210 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 0.006920 1211 2 H 1.250939 1.250939 0.502809 -0.003350 -0.003350 -0.002307 1212 3 H -1.708815 0.457876 0.502809 0.004576 -0.001226 -0.002307 1213 4 H 0.457876 -1.708815 0.502809 -0.001226 0.004576 -0.002307 1214 1215 ---------------------------------------- 1216 | Time | 1-e(secs) | 2-e(secs) | 1217 ---------------------------------------- 1218 | CPU | 0.00 | 0.20 | 1219 ---------------------------------------- 1220 | WALL | 0.00 | 0.20 | 1221 ---------------------------------------- 1222 1223 Task times cpu: 1.9s wall: 2.2s 1224 1225 1226 NWChem Input Module 1227 ------------------- 1228 1229 1230 1231 1232 NWChem Nuclear Hessian and Frequency Analysis 1233 --------------------------------------------- 1234 1235 1236 1237 NWChem Analytic Hessian 1238 ----------------------- 1239 1240 1241 NWChem DFT Module 1242 ----------------- 1243 1244 1245 (CAM-)S12g/(CAM-)S12h gradients/frequencies 1246 1247 1248 1249 1250 Summary of "ao basis" -> "ao basis" (cartesian) 1251 ------------------------------------------------------------------------------ 1252 Tag Description Shells Functions and Types 1253 ---------------- ------------------------------ ------ --------------------- 1254 N def2-tzvp 11 36 5s3p2d1f 1255 H def2-tzvp 4 6 3s1p 1256 1257 1258 Caching 1-el integrals 1259 1260 General Information 1261 ------------------- 1262 SCF calculation type: DFT 1263 Wavefunction type: closed shell. 1264 No. of atoms : 4 1265 No. of electrons : 10 1266 Alpha electrons : 5 1267 Beta electrons : 5 1268 Charge : 0 1269 Spin multiplicity: 1 1270 Use of symmetry is: off; symmetry adaption is: off 1271 Maximum number of iterations: 99 1272 This is a Direct SCF calculation. 1273 AO basis - number of functions: 54 1274 number of shells: 23 1275 Convergence on energy requested: 1.00D-07 1276 Convergence on density requested: 1.00D-05 1277 Convergence on gradient requested: 1.00D-06 1278 1279 XC Information 1280 -------------- 1281 S12g Method XC Functional 1282 Slater Exchange Functional 1.038 local 1283 S12g(GGA-part) Exchange Functional 1.000 non-local 1284 Perdew 1991 LDA Correlation Functional 1.000 local 1285 PerdewBurkeErnz. Correlation Functional 1.000 non-local 1286 1287 Grid Information 1288 ---------------- 1289 Grid used for XC integration: fine 1290 Radial quadrature: Mura-Knowles 1291 Angular quadrature: Lebedev. 1292 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1293 --- ---------- --------- --------- --------- 1294 N 0.65 70 8.0 590 1295 H 0.35 60 10.0 590 1296 Grid pruning is: on 1297 Number of quadrature shells: 250 1298 Spatial weights used: Erf1 1299 1300 Convergence Information 1301 ----------------------- 1302 Convergence aids based upon iterative change in 1303 total energy or number of iterations. 1304 Levelshifting, if invoked, occurs when the 1305 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1306 DIIS, if invoked, will attempt to extrapolate 1307 using up to (NFOCK): 10 stored Fock matrices. 1308 1309 Damping( 0%) Levelshifting(0.5) DIIS 1310 --------------- ------------------- --------------- 1311 dE on: start ASAP start 1312 dE off: 2 iters 99 iters 99 iters 1313 1314 1315 Screening Tolerance Information 1316 ------------------------------- 1317 Density screening/tol_rho: 1.00D-11 1318 AO Gaussian exp screening on grid/accAOfunc: 16 1319 CD Gaussian exp screening on grid/accCDfunc: 20 1320 XC Gaussian exp screening on grid/accXCfunc: 20 1321 Schwarz screening/accCoul: 1.00D-12 1322 1323 Dispersion Parameters 1324 --------------------- 1325 1326 DFT-D3 Model 1327 s8 scale factor : 1.000000000000 1328 sr6 scale factor : 0.844325150000 1329 sr8 scale factor : 1.177559540000 1330 vdW contrib : 1.000000000000 1331 1332 1333 DFT-D3 Model 1334 s8 scale factor : -0.000020828456 1335 sr6 scale factor : 1336 1337 Loading old vectors from job with title : 1338 1339(CAM-)S12g/(CAM-)S12h gradients/frequencies 1340 1341 Time after variat. SCF: 2.4 1342 Time prior to 1st pass: 2.4 1343 1344 Grid_pts file = ./dft_s12gh_dat.gridpts.0 1345 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1346 Max. records in memory = 28 Max. recs in file = 506625431 1347 1348 Grid integrated density: 10.000000270351 1349 Requested integration accuracy: 0.10E-13 1350 1351 Memory utilization after 1st SCF pass: 1352 Heap Space remaining (MW): 124.97 124971412 1353 Stack Space remaining (MW): 208.70 208704100 1354 1355 convergence iter energy DeltaE RMS-Dens Diis-err time 1356 ---------------- ----- ----------------- --------- --------- --------- ------ 1357 d= 0,ls=0.0,diis 1 -56.5779994416 -6.86D+01 1.85D-07 1.38D-10 2.8 1358 Grid integrated density: 10.000000270352 1359 Requested integration accuracy: 0.10E-13 1360 d= 0,ls=0.0,diis 2 -56.5779994416 -3.21D-12 3.26D-08 3.81D-12 3.2 1361 1362 1363 Total DFT energy = -56.577999441590 1364 One electron energy = -99.738545187145 1365 Coulomb energy = 39.215694762692 1366 Exchange-Corr. energy = -8.032644095609 1367 Nuclear repulsion energy = 11.977515906929 1368 1369 Dispersion correction = -0.000020828456 1370 1371 Numeric. integr. density = 10.000000270352 1372 1373 Total iterative time = 0.9s 1374 1375 1376 1377 DFT Final Molecular Orbital Analysis 1378 ------------------------------------ 1379 1380 Vector 1 Occ=2.000000D+00 E=-1.396809D+01 1381 MO Center= 2.0D-10, 2.0D-10, -1.1D-01, r^2= 2.0D-02 1382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1383 ----- ------------ --------------- ----- ------------ --------------- 1384 2 0.620306 1 N s 1 0.450210 1 N s 1385 4 -0.111522 1 N s 3 0.096378 1 N s 1386 26 0.025069 1 N dzz 1387 1388 Vector 2 Occ=2.000000D+00 E=-7.832791D-01 1389 MO Center= -6.9D-09, -6.8D-09, 9.0D-02, r^2= 6.8D-01 1390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1391 ----- ------------ --------------- ----- ------------ --------------- 1392 4 0.522544 1 N s 3 0.229289 1 N s 1393 2 -0.206476 1 N s 5 0.119317 1 N s 1394 1 -0.095323 1 N s 37 0.092348 2 H s 1395 43 0.092348 3 H s 49 0.092348 4 H s 1396 38 0.083963 2 H s 44 0.083963 3 H s 1397 1398 Vector 3 Occ=2.000000D+00 E=-4.153627D-01 1399 MO Center= 1.3D-01, 1.3D-01, 5.5D-02, r^2= 9.7D-01 1400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1401 ----- ------------ --------------- ----- ------------ --------------- 1402 6 0.246866 1 N px 7 0.246872 1 N py 1403 38 0.233074 2 H s 37 0.176960 2 H s 1404 9 0.167868 1 N px 10 0.167872 1 N py 1405 44 -0.116534 3 H s 50 -0.116539 4 H s 1406 12 0.096878 1 N px 13 0.096880 1 N py 1407 1408 Vector 4 Occ=2.000000D+00 E=-4.153627D-01 1409 MO Center= -1.3D-01, -1.3D-01, 5.5D-02, r^2= 9.7D-01 1410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1411 ----- ------------ --------------- ----- ------------ --------------- 1412 6 0.246872 1 N px 7 -0.246866 1 N py 1413 44 -0.201849 3 H s 50 0.201846 4 H s 1414 9 0.167872 1 N px 10 -0.167868 1 N py 1415 43 -0.153253 3 H s 49 0.153251 4 H s 1416 12 0.096880 1 N px 13 -0.096878 1 N py 1417 1418 Vector 5 Occ=2.000000D+00 E=-2.212381D-01 1419 MO Center= -1.8D-09, -1.8D-09, -2.6D-01, r^2= 9.3D-01 1420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1421 ----- ------------ --------------- ----- ------------ --------------- 1422 8 0.400934 1 N pz 14 0.354808 1 N pz 1423 11 0.300951 1 N pz 4 -0.185019 1 N s 1424 5 -0.151948 1 N s 3 -0.117909 1 N s 1425 2 0.074643 1 N s 38 0.046317 2 H s 1426 44 0.046317 3 H s 50 0.046317 4 H s 1427 1428 Vector 6 Occ=0.000000D+00 E= 5.383379D-03 1429 MO Center= -1.3D-07, -1.3D-07, 4.4D-01, r^2= 4.5D+00 1430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1431 ----- ------------ --------------- ----- ------------ --------------- 1432 5 2.132579 1 N s 39 -1.002465 2 H s 1433 45 -1.002466 3 H s 51 -1.002466 4 H s 1434 4 0.522360 1 N s 14 0.416228 1 N pz 1435 21 -0.196968 1 N dxx 24 -0.196968 1 N dyy 1436 26 -0.179120 1 N dzz 8 0.118667 1 N pz 1437 1438 Vector 7 Occ=0.000000D+00 E= 8.779897D-02 1439 MO Center= 4.9D-01, 4.9D-01, 4.5D-01, r^2= 4.2D+00 1440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1441 ----- ------------ --------------- ----- ------------ --------------- 1442 39 2.161846 2 H s 45 -1.080888 3 H s 1443 51 -1.080957 4 H s 12 -0.679728 1 N px 1444 13 -0.679753 1 N py 6 -0.190583 1 N px 1445 7 -0.190590 1 N py 22 0.096211 1 N dxy 1446 38 -0.087687 2 H s 44 0.043842 3 H s 1447 1448 Vector 8 Occ=0.000000D+00 E= 8.779900D-02 1449 MO Center= -4.9D-01, -4.9D-01, 4.5D-01, r^2= 4.2D+00 1450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1451 ----- ------------ --------------- ----- ------------ --------------- 1452 45 1.872233 3 H s 51 -1.872193 4 H s 1453 12 0.679753 1 N px 13 -0.679728 1 N py 1454 6 0.190590 1 N px 7 -0.190583 1 N py 1455 44 -0.075939 3 H s 50 0.075938 4 H s 1456 46 -0.050590 3 H px 53 0.050589 4 H py 1457 1458 Vector 9 Occ=0.000000D+00 E= 2.706838D-01 1459 MO Center= -1.5D-01, -1.5D-01, -2.4D-01, r^2= 2.8D+00 1460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1461 ----- ------------ --------------- ----- ------------ --------------- 1462 38 1.502163 2 H s 12 -1.143862 1 N px 1463 13 -1.143340 1 N py 44 -0.751380 3 H s 1464 50 -0.750786 4 H s 22 -0.227781 1 N dxy 1465 23 -0.190119 1 N dxz 25 -0.190032 1 N dyz 1466 9 -0.134380 1 N px 10 -0.134319 1 N py 1467 1468 Vector 10 Occ=0.000000D+00 E= 2.706838D-01 1469 MO Center= 1.5D-01, 1.5D-01, -2.4D-01, r^2= 2.8D+00 1470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1471 ----- ------------ --------------- ----- ------------ --------------- 1472 44 1.300741 3 H s 50 -1.301084 4 H s 1473 12 1.143340 1 N px 13 -1.143862 1 N py 1474 23 0.190032 1 N dxz 25 -0.190119 1 N dyz 1475 9 0.134319 1 N px 10 -0.134380 1 N py 1476 21 -0.113891 1 N dxx 24 0.113891 1 N dyy 1477 1478 Vector 11 Occ=0.000000D+00 E= 3.026644D-01 1479 MO Center= -4.3D-07, -4.3D-07, -4.8D-01, r^2= 2.8D+00 1480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1481 ----- ------------ --------------- ----- ------------ --------------- 1482 14 1.407948 1 N pz 11 -1.004165 1 N pz 1483 3 0.516461 1 N s 5 -0.361009 1 N s 1484 21 0.332031 1 N dxx 24 0.332031 1 N dyy 1485 4 -0.312529 1 N s 26 0.305941 1 N dzz 1486 38 -0.288841 2 H s 44 -0.288840 3 H s 1487 1488 Vector 12 Occ=0.000000D+00 E= 4.053827D-01 1489 MO Center= -1.4D-07, -1.4D-07, 4.5D-01, r^2= 3.7D+00 1490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1491 ----- ------------ --------------- ----- ------------ --------------- 1492 5 4.260406 1 N s 39 -1.335667 2 H s 1493 45 -1.335668 3 H s 51 -1.335668 4 H s 1494 3 -1.262383 1 N s 26 -0.835029 1 N dzz 1495 21 -0.829596 1 N dxx 24 -0.829596 1 N dyy 1496 38 0.757595 2 H s 44 0.757595 3 H s 1497 1498 Vector 13 Occ=0.000000D+00 E= 4.609277D-01 1499 MO Center= 1.8D-06, 1.8D-06, 3.6D-01, r^2= 2.6D+00 1500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1501 ----- ------------ --------------- ----- ------------ --------------- 1502 5 6.045376 1 N s 38 -1.280201 2 H s 1503 44 -1.280206 3 H s 50 -1.280207 4 H s 1504 14 1.209406 1 N pz 3 -1.105084 1 N s 1505 4 1.049213 1 N s 39 -0.902963 2 H s 1506 45 -0.902948 3 H s 51 -0.902948 4 H s 1507 1508 Vector 14 Occ=0.000000D+00 E= 4.681012D-01 1509 MO Center= -2.6D-01, -2.6D-01, 1.8D-01, r^2= 3.6D+00 1510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1511 ----- ------------ --------------- ----- ------------ --------------- 1512 45 2.178429 3 H s 51 -2.179345 4 H s 1513 12 1.555571 1 N px 13 -1.556704 1 N py 1514 9 -1.093958 1 N px 10 1.094755 1 N py 1515 44 -0.749709 3 H s 50 0.750024 4 H s 1516 6 -0.215818 1 N px 7 0.215975 1 N py 1517 1518 Vector 15 Occ=0.000000D+00 E= 4.681012D-01 1519 MO Center= 2.6D-01, 2.6D-01, 1.8D-01, r^2= 3.6D+00 1520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1521 ----- ------------ --------------- ----- ------------ --------------- 1522 39 2.515958 2 H s 12 -1.556704 1 N px 1523 13 -1.555571 1 N py 45 -1.258777 3 H s 1524 51 -1.257191 4 H s 9 1.094755 1 N px 1525 10 1.093958 1 N py 38 -0.865876 2 H s 1526 44 0.433203 3 H s 50 0.432657 4 H s 1527 1528 Vector 16 Occ=0.000000D+00 E= 8.494474D-01 1529 MO Center= -1.1D-02, -1.1D-02, -2.5D-02, r^2= 1.1D+00 1530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1531 ----- ------------ --------------- ----- ------------ --------------- 1532 23 0.694441 1 N dxz 25 -0.694259 1 N dyz 1533 21 0.451278 1 N dxx 24 -0.451278 1 N dyy 1534 44 -0.164464 3 H s 50 0.164439 4 H s 1535 12 -0.137550 1 N px 13 0.137514 1 N py 1536 48 -0.128768 3 H pz 54 0.128748 4 H pz 1537 1538 Vector 17 Occ=0.000000D+00 E= 8.494474D-01 1539 MO Center= 1.1D-02, 1.1D-02, -2.5D-02, r^2= 1.1D+00 1540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1541 ----- ------------ --------------- ----- ------------ --------------- 1542 22 0.902557 1 N dxy 23 -0.694259 1 N dxz 1543 25 -0.694441 1 N dyz 38 -0.189892 2 H s 1544 42 -0.148677 2 H pz 47 -0.144545 3 H py 1545 52 -0.144529 4 H px 12 0.137514 1 N px 1546 13 0.137550 1 N py 44 0.094925 3 H s 1547 1548 Vector 18 Occ=0.000000D+00 E= 1.085958D+00 1549 MO Center= 8.1D-09, 8.1D-09, 4.9D-04, r^2= 1.5D+00 1550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1551 ----- ------------ --------------- ----- ------------ --------------- 1552 5 2.912225 1 N s 38 -1.183513 2 H s 1553 44 -1.183514 3 H s 50 -1.183514 4 H s 1554 26 -1.125150 1 N dzz 14 0.919406 1 N pz 1555 21 0.463513 1 N dxx 24 0.463513 1 N dyy 1556 4 0.456210 1 N s 39 -0.324803 2 H s 1557 1558 Vector 19 Occ=0.000000D+00 E= 1.192721D+00 1559 MO Center= -5.5D-02, -5.4D-02, -4.4D-02, r^2= 2.2D+00 1560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1561 ----- ------------ --------------- ----- ------------ --------------- 1562 44 2.433037 3 H s 50 -2.427271 4 H s 1563 23 1.368049 1 N dxz 25 -1.362438 1 N dyz 1564 21 -1.128012 1 N dxx 24 1.128012 1 N dyy 1565 9 0.876374 1 N px 10 -0.872780 1 N py 1566 12 0.714073 1 N px 13 -0.711144 1 N py 1567 1568 Vector 20 Occ=0.000000D+00 E= 1.192721D+00 1569 MO Center= 5.5D-02, 5.4D-02, -4.4D-02, r^2= 2.2D+00 1570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1571 ----- ------------ --------------- ----- ------------ --------------- 1572 38 2.806100 2 H s 22 -2.256023 1 N dxy 1573 50 -1.408044 4 H s 44 -1.398056 3 H s 1574 23 -1.362438 1 N dxz 25 -1.368049 1 N dyz 1575 9 -0.872780 1 N px 10 -0.876375 1 N py 1576 12 -0.711144 1 N px 13 -0.714073 1 N py 1577 1578 Vector 21 Occ=0.000000D+00 E= 1.538228D+00 1579 MO Center= 1.1D-07, 1.1D-07, -2.5D-03, r^2= 1.9D+00 1580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1581 ----- ------------ --------------- ----- ------------ --------------- 1582 11 3.006856 1 N pz 21 1.262500 1 N dxx 1583 24 1.262500 1 N dyy 38 -1.206651 2 H s 1584 44 -1.206650 3 H s 50 -1.206650 4 H s 1585 5 -1.160750 1 N s 8 -0.980265 1 N pz 1586 3 0.879723 1 N s 14 -0.863492 1 N pz 1587 1588 Vector 22 Occ=0.000000D+00 E= 1.544062D+00 1589 MO Center= 8.1D-08, 8.1D-08, 2.7D-01, r^2= 1.4D+00 1590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1591 ----- ------------ --------------- ----- ------------ --------------- 1592 47 0.592334 3 H py 52 -0.592334 4 H px 1593 40 0.433619 2 H px 41 -0.433619 2 H py 1594 46 0.158715 3 H px 53 -0.158715 4 H py 1595 1596 Vector 23 Occ=0.000000D+00 E= 1.577060D+00 1597 MO Center= -8.1D-07, -8.1D-07, -3.3D-01, r^2= 2.1D+00 1598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1599 ----- ------------ --------------- ----- ------------ --------------- 1600 4 8.081042 1 N s 3 -4.205268 1 N s 1601 21 -3.716434 1 N dxx 24 -3.716434 1 N dyy 1602 26 -3.682136 1 N dzz 5 3.369022 1 N s 1603 38 0.904098 2 H s 44 0.904100 3 H s 1604 50 0.904100 4 H s 39 -0.747879 2 H s 1605 1606 Vector 24 Occ=0.000000D+00 E= 1.594445D+00 1607 MO Center= -1.1D-01, -1.1D-01, 1.6D-01, r^2= 1.9D+00 1608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1609 ----- ------------ --------------- ----- ------------ --------------- 1610 9 2.144238 1 N px 10 -2.144198 1 N py 1611 44 1.211826 3 H s 50 -1.211813 4 H s 1612 45 -1.159773 3 H s 51 1.159760 4 H s 1613 12 -1.000136 1 N px 13 1.000117 1 N py 1614 6 -0.605299 1 N px 7 0.605287 1 N py 1615 1616 Vector 25 Occ=0.000000D+00 E= 1.594445D+00 1617 MO Center= 1.1D-01, 1.1D-01, 1.6D-01, r^2= 1.9D+00 1618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1619 ----- ------------ --------------- ----- ------------ --------------- 1620 9 2.144197 1 N px 10 2.144237 1 N py 1621 38 -1.399289 2 H s 39 1.339183 2 H s 1622 12 -1.000117 1 N px 13 -1.000136 1 N py 1623 22 0.739567 1 N dxy 44 0.699632 3 H s 1624 50 0.699655 4 H s 45 -0.669580 3 H s 1625 1626 Vector 26 Occ=0.000000D+00 E= 1.766843D+00 1627 MO Center= 1.6D-01, 1.6D-01, -4.4D-02, r^2= 1.7D+00 1628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1629 ----- ------------ --------------- ----- ------------ --------------- 1630 9 1.961001 1 N px 10 1.966009 1 N py 1631 38 -1.039455 2 H s 39 0.976935 2 H s 1632 42 0.694418 2 H pz 12 -0.655492 1 N px 1633 13 -0.657165 1 N py 6 -0.519282 1 N px 1634 7 -0.520608 1 N py 44 0.518580 3 H s 1635 1636 Vector 27 Occ=0.000000D+00 E= 1.766843D+00 1637 MO Center= -1.6D-01, -1.6D-01, -4.4D-02, r^2= 1.7D+00 1638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1639 ----- ------------ --------------- ----- ------------ --------------- 1640 9 1.966008 1 N px 10 -1.961000 1 N py 1641 44 0.900857 3 H s 50 -0.899531 4 H s 1642 45 -0.846673 3 H s 51 0.845427 4 H s 1643 12 -0.657165 1 N px 13 0.655491 1 N py 1644 48 -0.601827 3 H pz 54 0.600941 4 H pz 1645 1646 Vector 28 Occ=0.000000D+00 E= 2.043170D+00 1647 MO Center= -2.5D-07, -2.5D-07, 3.4D-01, r^2= 1.7D+00 1648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1649 ----- ------------ --------------- ----- ------------ --------------- 1650 4 10.073113 1 N s 3 -4.338940 1 N s 1651 5 3.440047 1 N s 26 -3.116020 1 N dzz 1652 21 -2.579257 1 N dxx 24 -2.579257 1 N dyy 1653 38 -1.840724 2 H s 44 -1.840724 3 H s 1654 50 -1.840724 4 H s 14 1.023474 1 N pz 1655 1656 Vector 29 Occ=0.000000D+00 E= 2.157777D+00 1657 MO Center= -5.1D-09, -5.1D-09, 3.3D-01, r^2= 1.4D+00 1658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1659 ----- ------------ --------------- ----- ------------ --------------- 1660 11 1.433129 1 N pz 5 1.115726 1 N s 1661 4 1.062004 1 N s 21 -0.781946 1 N dxx 1662 24 -0.781946 1 N dyy 42 -0.722076 2 H pz 1663 48 -0.722075 3 H pz 54 -0.722075 4 H pz 1664 3 -0.548167 1 N s 38 -0.519455 2 H s 1665 1666 Vector 30 Occ=0.000000D+00 E= 2.253897D+00 1667 MO Center= 1.9D-01, 2.0D-01, 1.0D-01, r^2= 1.6D+00 1668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1669 ----- ------------ --------------- ----- ------------ --------------- 1670 38 1.983628 2 H s 44 -1.021383 3 H s 1671 31 -0.969897 1 N fxyz 50 -0.962242 4 H s 1672 37 -0.724772 2 H s 41 -0.719630 2 H py 1673 40 -0.708736 2 H px 23 -0.561587 1 N dxz 1674 25 -0.542581 1 N dyz 47 0.505206 3 H py 1675 1676 Vector 31 Occ=0.000000D+00 E= 2.253897D+00 1677 MO Center= -1.9D-01, -2.0D-01, 1.0D-01, r^2= 1.6D+00 1678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1679 ----- ------------ --------------- ----- ------------ --------------- 1680 50 -1.734944 4 H s 44 1.700799 3 H s 1681 53 -0.909466 4 H py 46 0.896126 3 H px 1682 49 0.633909 4 H s 43 -0.621433 3 H s 1683 25 -0.561587 1 N dyz 23 0.542580 1 N dxz 1684 29 -0.484949 1 N fxxz 34 0.484949 1 N fyyz 1685 1686 Vector 32 Occ=0.000000D+00 E= 2.289232D+00 1687 MO Center= -5.4D-02, -5.4D-02, 1.6D-01, r^2= 1.6D+00 1688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1689 ----- ------------ --------------- ----- ------------ --------------- 1690 22 2.120509 1 N dxy 38 -1.023740 2 H s 1691 42 0.733021 2 H pz 47 0.709735 3 H py 1692 52 0.709767 4 H px 44 0.511893 3 H s 1693 50 0.511844 4 H s 46 0.496766 3 H px 1694 53 0.496746 4 H py 23 -0.445318 1 N dxz 1695 1696 Vector 33 Occ=0.000000D+00 E= 2.289232D+00 1697 MO Center= 5.4D-02, 5.4D-02, 1.6D-01, r^2= 1.6D+00 1698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1699 ----- ------------ --------------- ----- ------------ --------------- 1700 21 1.060254 1 N dxx 24 -1.060254 1 N dyy 1701 44 -0.886569 3 H s 50 0.886597 4 H s 1702 40 -0.664729 2 H px 41 0.664752 2 H py 1703 48 0.634805 3 H pz 54 -0.634825 4 H pz 1704 47 0.586798 3 H py 52 -0.586759 4 H px 1705 1706 Vector 34 Occ=0.000000D+00 E= 2.939453D+00 1707 MO Center= -2.7D-07, -2.7D-07, 2.5D-01, r^2= 1.7D+00 1708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1709 ----- ------------ --------------- ----- ------------ --------------- 1710 4 5.788077 1 N s 11 2.152190 1 N pz 1711 38 -2.152932 2 H s 44 -2.152934 3 H s 1712 50 -2.152934 4 H s 46 -1.313170 3 H px 1713 53 -1.313170 4 H py 3 -1.009831 1 N s 1714 40 0.961307 2 H px 41 0.961307 2 H py 1715 1716 Vector 35 Occ=0.000000D+00 E= 3.082203D+00 1717 MO Center= 1.3D-01, 1.3D-01, 2.0D-01, r^2= 1.4D+00 1718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1719 ----- ------------ --------------- ----- ------------ --------------- 1720 9 2.965410 1 N px 10 2.965354 1 N py 1721 38 -2.650195 2 H s 22 2.068419 1 N dxy 1722 23 1.792670 1 N dxz 25 1.792636 1 N dyz 1723 44 1.325118 3 H s 50 1.325074 4 H s 1724 40 1.029248 2 H px 41 1.029255 2 H py 1725 1726 Vector 36 Occ=0.000000D+00 E= 3.082203D+00 1727 MO Center= -1.3D-01, -1.3D-01, 2.0D-01, r^2= 1.4D+00 1728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1729 ----- ------------ --------------- ----- ------------ --------------- 1730 9 2.965354 1 N px 10 -2.965410 1 N py 1731 44 2.295123 3 H s 50 -2.295148 4 H s 1732 23 1.792636 1 N dxz 25 -1.792670 1 N dyz 1733 46 1.284341 3 H px 53 -1.284352 4 H py 1734 21 -1.034210 1 N dxx 24 1.034210 1 N dyy 1735 1736 Vector 37 Occ=0.000000D+00 E= 3.929677D+00 1737 MO Center= 1.7D-09, 1.7D-09, -1.6D-01, r^2= 6.5D-01 1738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1739 ----- ------------ --------------- ----- ------------ --------------- 1740 29 1.371342 1 N fxxz 34 1.371342 1 N fyyz 1741 28 -0.912439 1 N fxxy 30 -0.912439 1 N fxyy 1742 36 -0.770882 1 N fzzz 11 0.367821 1 N pz 1743 5 0.355018 1 N s 38 -0.327691 2 H s 1744 44 -0.327691 3 H s 50 -0.327691 4 H s 1745 1746 Vector 38 Occ=0.000000D+00 E= 4.176972D+00 1747 MO Center= -3.7D-02, -3.7D-02, -2.2D-02, r^2= 6.4D-01 1748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1749 ----- ------------ --------------- ----- ------------ --------------- 1750 32 1.652522 1 N fxzz 35 -1.652155 1 N fyzz 1751 17 0.595220 1 N dxz 19 -0.595088 1 N dyz 1752 9 -0.504915 1 N px 10 0.504803 1 N py 1753 44 -0.437957 3 H s 50 0.437901 4 H s 1754 27 -0.405174 1 N fxxx 28 0.405084 1 N fxxy 1755 1756 Vector 39 Occ=0.000000D+00 E= 4.176972D+00 1757 MO Center= 3.7D-02, 3.7D-02, -2.2D-02, r^2= 6.4D-01 1758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1759 ----- ------------ --------------- ----- ------------ --------------- 1760 32 1.652155 1 N fxzz 35 1.652522 1 N fyzz 1761 31 0.775181 1 N fxyz 17 0.595087 1 N dxz 1762 19 0.595220 1 N dyz 9 -0.504802 1 N px 1763 10 -0.504915 1 N py 38 0.505676 2 H s 1764 42 -0.433365 2 H pz 27 -0.405085 1 N fxxx 1765 1766 Vector 40 Occ=0.000000D+00 E= 4.304869D+00 1767 MO Center= 4.1D-09, 4.1D-09, -9.6D-02, r^2= 7.1D-01 1768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1769 ----- ------------ --------------- ----- ------------ --------------- 1770 28 1.930284 1 N fxxy 30 -1.930284 1 N fxyy 1771 27 0.643428 1 N fxxx 33 -0.643428 1 N fyyy 1772 47 -0.335733 3 H py 52 0.335733 4 H px 1773 40 -0.245773 2 H px 41 0.245773 2 H py 1774 46 -0.089959 3 H px 53 0.089959 4 H py 1775 1776 Vector 41 Occ=0.000000D+00 E= 4.341390D+00 1777 MO Center= 2.0D-08, 2.0D-08, 1.6D-02, r^2= 8.4D-01 1778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1779 ----- ------------ --------------- ----- ------------ --------------- 1780 4 5.179558 1 N s 11 -2.919857 1 N pz 1781 3 -2.784632 1 N s 36 2.204011 1 N fzzz 1782 26 -1.760258 1 N dzz 29 1.742338 1 N fxxz 1783 34 1.742338 1 N fyyz 21 -1.447467 1 N dxx 1784 24 -1.447467 1 N dyy 5 0.800829 1 N s 1785 1786 Vector 42 Occ=0.000000D+00 E= 4.390149D+00 1787 MO Center= 4.7D-02, 4.7D-02, -8.4D-02, r^2= 8.9D-01 1788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1789 ----- ------------ --------------- ----- ------------ --------------- 1790 9 2.586308 1 N px 10 -2.585742 1 N py 1791 27 -1.423941 1 N fxxx 28 1.423629 1 N fxxy 1792 30 -1.423941 1 N fxyy 33 1.423629 1 N fyyy 1793 32 -1.382618 1 N fxzz 35 1.382315 1 N fyzz 1794 12 -0.771707 1 N px 13 0.771538 1 N py 1795 1796 Vector 43 Occ=0.000000D+00 E= 4.390150D+00 1797 MO Center= -4.7D-02, -4.7D-02, -8.4D-02, r^2= 8.9D-01 1798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1799 ----- ------------ --------------- ----- ------------ --------------- 1800 9 2.585743 1 N px 10 2.586309 1 N py 1801 27 -1.423630 1 N fxxx 28 -1.423940 1 N fxxy 1802 30 -1.423629 1 N fxyy 33 -1.423941 1 N fyyy 1803 32 -1.382318 1 N fxzz 35 -1.382621 1 N fyzz 1804 31 1.091115 1 N fxyz 16 0.875068 1 N dxy 1805 1806 Vector 44 Occ=0.000000D+00 E= 4.461880D+00 1807 MO Center= 3.6D-07, 3.6D-07, -2.9D-01, r^2= 7.6D-01 1808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1809 ----- ------------ --------------- ----- ------------ --------------- 1810 4 27.427895 1 N s 3 -14.438612 1 N s 1811 26 -7.955890 1 N dzz 21 -7.224550 1 N dxx 1812 24 -7.224550 1 N dyy 5 1.129682 1 N s 1813 15 -0.878854 1 N dxx 18 -0.878854 1 N dyy 1814 29 -0.594417 1 N fxxz 34 -0.594417 1 N fyyz 1815 1816 Vector 45 Occ=0.000000D+00 E= 4.487364D+00 1817 MO Center= -4.2D-04, -4.2D-04, -2.2D-01, r^2= 5.6D-01 1818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1819 ----- ------------ --------------- ----- ------------ --------------- 1820 32 1.304361 1 N fxzz 35 1.304257 1 N fyzz 1821 17 -1.086029 1 N dxz 19 -1.085942 1 N dyz 1822 16 0.900894 1 N dxy 23 0.898681 1 N dxz 1823 25 0.898609 1 N dyz 22 -0.793436 1 N dxy 1824 9 -0.576368 1 N px 10 -0.576322 1 N py 1825 1826 Vector 46 Occ=0.000000D+00 E= 4.487364D+00 1827 MO Center= 4.2D-04, 4.2D-04, -2.2D-01, r^2= 5.6D-01 1828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1829 ----- ------------ --------------- ----- ------------ --------------- 1830 32 1.304260 1 N fxzz 35 -1.304364 1 N fyzz 1831 17 -1.085942 1 N dxz 19 1.086028 1 N dyz 1832 23 0.898609 1 N dxz 25 -0.898681 1 N dyz 1833 9 -0.576325 1 N px 10 0.576371 1 N py 1834 15 -0.450447 1 N dxx 18 0.450447 1 N dyy 1835 1836 Vector 47 Occ=0.000000D+00 E= 4.553631D+00 1837 MO Center= -4.7D-07, -4.7D-07, -8.6D-02, r^2= 7.6D-01 1838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1839 ----- ------------ --------------- ----- ------------ --------------- 1840 4 29.656346 1 N s 3 -15.306241 1 N s 1841 21 -8.121787 1 N dxx 24 -8.121787 1 N dyy 1842 26 -7.312019 1 N dzz 20 -1.273388 1 N dzz 1843 28 -0.527775 1 N fxxy 30 -0.527775 1 N fxyy 1844 5 0.381854 1 N s 36 0.305707 1 N fzzz 1845 1846 Vector 48 Occ=0.000000D+00 E= 4.803715D+00 1847 MO Center= 1.9D-02, 1.9D-02, -1.2D-01, r^2= 6.1D-01 1848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1849 ----- ------------ --------------- ----- ------------ --------------- 1850 31 -1.785826 1 N fxyz 16 1.645343 1 N dxy 1851 22 -1.475587 1 N dxy 9 -0.787612 1 N px 1852 10 -0.787820 1 N py 17 0.760038 1 N dxz 1853 19 0.760239 1 N dyz 23 -0.572764 1 N dxz 1854 25 -0.572915 1 N dyz 32 0.561097 1 N fxzz 1855 1856 Vector 49 Occ=0.000000D+00 E= 4.803715D+00 1857 MO Center= -1.9D-02, -1.9D-02, -1.2D-01, r^2= 6.1D-01 1858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1859 ----- ------------ --------------- ----- ------------ --------------- 1860 29 0.892913 1 N fxxz 34 -0.892913 1 N fyyz 1861 15 -0.822671 1 N dxx 18 0.822671 1 N dyy 1862 9 -0.787820 1 N px 10 0.787612 1 N py 1863 17 0.760239 1 N dxz 19 -0.760038 1 N dyz 1864 21 0.737794 1 N dxx 24 -0.737794 1 N dyy 1865 1866 Vector 50 Occ=0.000000D+00 E= 5.329727D+00 1867 MO Center= -1.3D-01, -1.3D-01, 3.5D-02, r^2= 9.1D-01 1868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1869 ----- ------------ --------------- ----- ------------ --------------- 1870 29 2.133210 1 N fxxz 34 -2.133210 1 N fyyz 1871 44 -1.647504 3 H s 50 1.647496 4 H s 1872 9 -1.515778 1 N px 10 1.515765 1 N py 1873 21 1.313931 1 N dxx 24 -1.313931 1 N dyy 1874 23 -1.236822 1 N dxz 25 1.236812 1 N dyz 1875 1876 Vector 51 Occ=0.000000D+00 E= 5.329727D+00 1877 MO Center= 1.3D-01, 1.3D-01, 3.5D-02, r^2= 9.1D-01 1878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1879 ----- ------------ --------------- ----- ------------ --------------- 1880 31 4.266421 1 N fxyz 22 2.627862 1 N dxy 1881 38 -1.902368 2 H s 9 1.515764 1 N px 1882 10 1.515777 1 N py 37 -1.293876 2 H s 1883 23 1.236812 1 N dxz 25 1.236823 1 N dyz 1884 44 0.951178 3 H s 50 0.951192 4 H s 1885 1886 Vector 52 Occ=0.000000D+00 E= 5.726711D+00 1887 MO Center= 5.0D-08, 5.0D-08, -6.5D-03, r^2= 9.2D-01 1888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1889 ----- ------------ --------------- ----- ------------ --------------- 1890 4 16.489017 1 N s 3 -7.309171 1 N s 1891 26 -3.661226 1 N dzz 21 -2.516636 1 N dxx 1892 24 -2.516636 1 N dyy 28 2.021905 1 N fxxy 1893 30 2.021905 1 N fxyy 29 1.475199 1 N fxxz 1894 34 1.475199 1 N fyyz 38 -1.345494 2 H s 1895 1896 Vector 53 Occ=0.000000D+00 E= 1.171545D+01 1897 MO Center= 1.6D-09, 1.6D-09, -1.2D-01, r^2= 4.2D-01 1898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1899 ----- ------------ --------------- ----- ------------ --------------- 1900 4 20.030977 1 N s 26 -5.563938 1 N dzz 1901 21 -5.422107 1 N dxx 24 -5.422107 1 N dyy 1902 20 -3.230783 1 N dzz 15 -3.204352 1 N dxx 1903 18 -3.204352 1 N dyy 3 -2.861333 1 N s 1904 2 -1.750982 1 N s 5 0.697884 1 N s 1905 1906 Vector 54 Occ=0.000000D+00 E= 5.121053D+01 1907 MO Center= 3.5D-11, 3.4D-11, -1.2D-01, r^2= 1.0D-01 1908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1909 ----- ------------ --------------- ----- ------------ --------------- 1910 3 8.637312 1 N s 2 -3.999274 1 N s 1911 15 -2.604978 1 N dxx 18 -2.604978 1 N dyy 1912 20 -2.610683 1 N dzz 4 -1.811179 1 N s 1913 1 1.687325 1 N s 5 0.887879 1 N s 1914 39 -0.130924 2 H s 45 -0.130924 3 H s 1915 1916 1917 center of mass 1918 -------------- 1919 x = -0.00000000 y = -0.00000000 z = -0.08793827 1920 1921 moments of inertia (a.u.) 1922 ------------------ 1923 6.014242793971 0.000000000000 0.000000000000 1924 0.000000000000 6.014242793971 0.000000000000 1925 0.000000000000 0.000000000000 9.462566422454 1926 1927 Multipole analysis of the density 1928 --------------------------------- 1929 1930 L x y z total alpha beta nuclear 1931 - - - - ----- ----- ---- ------- 1932 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1933 1934 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 1935 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1936 1 0 0 1 0.651842 0.325921 0.325921 -0.000000 1937 1938 2 2 0 0 -4.664715 -4.679631 -4.679631 4.694548 1939 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1940 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 1941 2 0 2 0 -4.664715 -4.679631 -4.679631 4.694548 1942 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 1943 2 0 0 2 -6.886984 -3.985242 -3.985242 1.083501 1944 1945 1946 HESSIAN: the one electron contributions are done in 0.0s 1947 1948 1949 HESSIAN: 2-el 1st deriv. term done in 0.6s 1950 1951 1952 HESSIAN: 2-el 2nd deriv. term done in 1.4s 1953 1954 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh_dat.hess 1955 stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh_dat.fd_ddipole 1956 1957 HESSIAN: the two electron contributions are done in 7.6s 1958 1959 NWChem CPHF Module 1960 ------------------ 1961 1962 1963 scftype = RHF 1964 nclosed = 5 1965 nopen = 0 1966 variables = 245 1967 # of vectors = 12 1968 tolerance = 0.10D-03 1969 level shift = 0.00D+00 1970 max iterations = 50 1971 max subspace = 120 1972 1973 Grid integrated density: 10.000000270352 1974 Requested integration accuracy: 0.10E-13 1975 SCF residual: 3.6620748994712516E-006 1976 1977 1978Iterative solution of linear equations 1979 No. of variables 245 1980 No. of equations 12 1981 Maximum subspace 120 1982 Iterations 50 1983 Convergence 1.0D-04 1984 Start time 15.5 1985 1986 1987 iter nsub residual time 1988 ---- ------ -------- --------- 1989 1 12 2.47D-01 19.3 1990 2 24 5.73D-02 23.1 1991 3 36 1.88D-03 26.9 1992 4 48 2.04D-05 30.6 1993 HESSIAN: the CPHF contributions are done 1994 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh_dat.hess 1995 stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh_dat.fd_ddipole 1996 1997 Derivative Dipole 1998 1999 2000 2001 X vector of derivative dipole (au) [debye/angstrom] 2002 d_dipole_x/<atom= 1,x> = -0.3643 [ -1.7498] 2003 d_dipole_x/<atom= 1,y> = 0.0000 [ 0.0000] 2004 d_dipole_x/<atom= 1,z> = -0.0000 [ -0.0000] 2005 d_dipole_x/<atom= 2,x> = 0.1215 [ 0.5834] 2006 d_dipole_x/<atom= 2,y> = -0.0494 [ -0.2372] 2007 d_dipole_x/<atom= 2,z> = -0.1040 [ -0.4993] 2008 d_dipole_x/<atom= 3,x> = 0.0787 [ 0.3779] 2009 d_dipole_x/<atom= 3,y> = 0.0247 [ 0.1186] 2010 d_dipole_x/<atom= 3,z> = 0.1420 [ 0.6821] 2011 d_dipole_x/<atom= 4,x> = 0.1642 [ 0.7888] 2012 d_dipole_x/<atom= 4,y> = 0.0247 [ 0.1186] 2013 d_dipole_x/<atom= 4,z> = -0.0380 [ -0.1828] 2014 2015 Y vector of derivative dipole (au) [debye/angstrom] 2016 d_dipole_y/<atom= 1,x> = 0.0000 [ 0.0000] 2017 d_dipole_y/<atom= 1,y> = -0.3643 [ -1.7498] 2018 d_dipole_y/<atom= 1,z> = -0.0000 [ -0.0000] 2019 d_dipole_y/<atom= 2,x> = -0.0494 [ -0.2372] 2020 d_dipole_y/<atom= 2,y> = 0.1215 [ 0.5834] 2021 d_dipole_y/<atom= 2,z> = -0.1040 [ -0.4993] 2022 d_dipole_y/<atom= 3,x> = 0.0247 [ 0.1186] 2023 d_dipole_y/<atom= 3,y> = 0.1642 [ 0.7888] 2024 d_dipole_y/<atom= 3,z> = -0.0380 [ -0.1828] 2025 d_dipole_y/<atom= 4,x> = 0.0247 [ 0.1186] 2026 d_dipole_y/<atom= 4,y> = 0.0787 [ 0.3779] 2027 d_dipole_y/<atom= 4,z> = 0.1420 [ 0.6821] 2028 2029 Z vector of derivative dipole (au) [debye/angstrom] 2030 d_dipole_z/<atom= 1,x> = 0.0000 [ 0.0000] 2031 d_dipole_z/<atom= 1,y> = 0.0000 [ 0.0000] 2032 d_dipole_z/<atom= 1,z> = -0.5789 [ -2.7806] 2033 d_dipole_z/<atom= 2,x> = -0.0733 [ -0.3520] 2034 d_dipole_z/<atom= 2,y> = -0.0733 [ -0.3520] 2035 d_dipole_z/<atom= 2,z> = 0.1930 [ 0.9269] 2036 d_dipole_z/<atom= 3,x> = 0.1001 [ 0.4808] 2037 d_dipole_z/<atom= 3,y> = -0.0268 [ -0.1288] 2038 d_dipole_z/<atom= 3,z> = 0.1930 [ 0.9269] 2039 d_dipole_z/<atom= 4,x> = -0.0268 [ -0.1288] 2040 d_dipole_z/<atom= 4,y> = 0.1001 [ 0.4808] 2041 d_dipole_z/<atom= 4,z> = 0.1930 [ 0.9269] 2042 2043 2044 HESSIAN: the Hessian is done 2045 Read old hessian file : ./dft_s12gh_dat.hess 2046 vdW contribution to hessian 2047 2048 1 2 3 4 5 6 7 8 2049 1 0.6523 0.0000 0.0000 -0.2172 -0.1625 -0.1265 -0.3579 0.0813 2050 2 0.0000 0.6523 0.0000 -0.1625 -0.2172 -0.1265 0.0813 -0.0764 2051 3 0.0000 0.0000 0.2058 -0.0865 -0.0865 -0.0684 0.1182 -0.0317 2052 4 -0.2172 -0.1625 -0.0865 0.2340 0.1796 0.1021 -0.0232 -0.0266 2053 5 -0.1625 -0.2172 -0.0865 0.1796 0.2340 0.1021 0.0096 0.0063 2054 6 -0.1265 -0.1265 -0.0684 0.1021 0.1021 0.0695 0.0142 0.0102 2055 7 -0.3579 0.0813 0.1182 -0.0232 0.0096 0.0142 0.3895 -0.0898 2056 8 0.0813 -0.0764 -0.0317 -0.0266 0.0063 0.0102 -0.0898 0.0785 2057 9 0.1729 -0.0463 -0.0684 -0.0174 0.0018 -0.0005 -0.1395 0.0374 2058 10 -0.0764 0.0813 -0.0317 0.0063 -0.0266 0.0102 -0.0084 0.0352 2059 11 0.0813 -0.3579 0.1182 0.0096 -0.0232 0.0142 -0.0011 -0.0084 2060 12 -0.0463 0.1729 -0.0684 0.0018 -0.0174 -0.0005 0.0071 -0.0160 2061 2062 9 10 11 12 2063 1 0.1729 -0.0764 0.0813 -0.0463 2064 2 -0.0463 0.0813 -0.3579 0.1729 2065 3 -0.0684 -0.0317 0.1182 -0.0684 2066 4 -0.0174 0.0063 0.0096 0.0018 2067 5 0.0018 -0.0266 -0.0232 -0.0174 2068 6 -0.0005 0.0102 0.0142 -0.0005 2069 7 -0.1395 -0.0084 -0.0011 0.0071 2070 8 0.0374 0.0352 -0.0084 -0.0160 2071 9 0.0695 -0.0160 0.0071 -0.0005 2072 10 -0.0160 0.0785 -0.0898 0.0374 2073 11 0.0071 -0.0898 0.3895 -0.1395 2074 12 -0.0005 0.0374 -0.1395 0.0695 2075 2076 1 2 3 4 5 6 7 8 2077 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 2078 2 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 2079 3 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 2080 4 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 2081 5 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 2082 6 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 2083 7 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 2084 8 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 2085 9 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 2086 10 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 2087 11 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 2088 12 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 2089 2090 9 10 11 12 2091 1 -0.0000 0.0000 -0.0000 0.0000 2092 2 0.0000 -0.0000 0.0000 -0.0000 2093 3 0.0000 0.0000 -0.0000 0.0000 2094 4 -0.0000 0.0000 0.0000 -0.0000 2095 5 -0.0000 0.0000 0.0000 -0.0000 2096 6 0.0000 0.0000 0.0000 0.0000 2097 7 0.0000 0.0000 -0.0000 0.0000 2098 8 -0.0000 -0.0000 0.0000 -0.0000 2099 9 -0.0000 -0.0000 0.0000 0.0000 2100 10 -0.0000 -0.0000 0.0000 -0.0000 2101 11 0.0000 0.0000 -0.0001 0.0000 2102 12 0.0000 -0.0000 0.0000 -0.0000 2103 2104 1 2 3 4 5 6 7 8 2105 1 0.6523 0.0000 0.0000 -0.2172 -0.1625 -0.1265 -0.3579 0.0813 2106 2 0.0000 0.6523 0.0000 -0.1625 -0.2172 -0.1265 0.0813 -0.0764 2107 3 0.0000 0.0000 0.2058 -0.0865 -0.0865 -0.0684 0.1182 -0.0317 2108 4 -0.2172 -0.1625 -0.0865 0.2339 0.1796 0.1021 -0.0231 -0.0266 2109 5 -0.1625 -0.2172 -0.0865 0.1796 0.2339 0.1021 0.0096 0.0064 2110 6 -0.1265 -0.1265 -0.0684 0.1021 0.1021 0.0695 0.0142 0.0102 2111 7 -0.3579 0.0813 0.1182 -0.0231 0.0096 0.0142 0.3894 -0.0898 2112 8 0.0813 -0.0764 -0.0317 -0.0266 0.0064 0.0102 -0.0898 0.0784 2113 9 0.1729 -0.0463 -0.0684 -0.0174 0.0018 -0.0005 -0.1395 0.0374 2114 10 -0.0764 0.0813 -0.0317 0.0064 -0.0266 0.0102 -0.0084 0.0351 2115 11 0.0813 -0.3579 0.1182 0.0096 -0.0231 0.0142 -0.0011 -0.0084 2116 12 -0.0463 0.1729 -0.0684 0.0018 -0.0174 -0.0005 0.0071 -0.0160 2117 2118 9 10 11 12 2119 1 0.1729 -0.0764 0.0813 -0.0463 2120 2 -0.0463 0.0813 -0.3579 0.1729 2121 3 -0.0684 -0.0317 0.1182 -0.0684 2122 4 -0.0174 0.0064 0.0096 0.0018 2123 5 0.0018 -0.0266 -0.0231 -0.0174 2124 6 -0.0005 0.0102 0.0142 -0.0005 2125 7 -0.1395 -0.0084 -0.0011 0.0071 2126 8 0.0374 0.0351 -0.0084 -0.0160 2127 9 0.0695 -0.0160 0.0071 -0.0005 2128 10 -0.0160 0.0784 -0.0898 0.0374 2129 11 0.0071 -0.0898 0.3894 -0.1395 2130 12 -0.0005 0.0374 -0.1395 0.0695 2131 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh_dat.hess 2132 New hessian file vdw corrected has been written:./dft_s12gh_dat.hess 2133 s6 = 1.0000000000000000 2134 vdw to hessian contribution is done 2135 2136 2137 Vibrational analysis via the FX method 2138 2139 See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross 2140 2141 Vib: Default input used 2142 2143 Nuclear Hessian passed symmetry test 2144 2145 2146 2147 ---------------------------- Atom information ---------------------------- 2148 atom # X Y Z mass 2149 -------------------------------------------------------------------------- 2150 N 1 1.9132395D-42 3.8264790D-42 -2.1548954D-01 1.4003070D+01 2151 H 2 1.2509394D+00 1.2509394D+00 5.0280892D-01 1.0078250D+00 2152 H 3 -1.7088150D+00 4.5787561D-01 5.0280892D-01 1.0078250D+00 2153 H 4 4.5787561D-01 -1.7088150D+00 5.0280892D-01 1.0078250D+00 2154 -------------------------------------------------------------------------- 2155 2156 2157 2158 2159 ---------------------------------------------------- 2160 MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) 2161 ---------------------------------------------------- 2162 2163 2164 1 2 3 4 5 6 7 8 9 10 2165 ----- ----- ----- ----- ----- 2166 1 4.65814D+01 2167 2 4.50077D-04 4.65814D+01 2168 3 4.26693D-04 4.26694D-04 1.46948D+01 2169 4 -5.78084D+01 -4.32650D+01 -2.30375D+01 2.32112D+02 2170 5 -4.32650D+01 -5.78084D+01 -2.30375D+01 1.78157D+02 2.32112D+02 2171 6 -3.36854D+01 -3.36854D+01 -1.82197D+01 1.01345D+02 1.01345D+02 6.89324D+01 2172 7 -9.52770D+01 2.16326D+01 3.14699D+01 -2.29372D+01 9.54691D+00 1.40519D+01 3.86400D+02 2173 8 2.16325D+01 -2.03398D+01 -8.43233D+00 -2.64318D+01 6.30851D+00 1.01650D+01 -8.90782D+01 7.78244D+01 2174 9 4.60152D+01 -1.23298D+01 -1.82197D+01 -1.72519D+01 1.77701D+00 -5.08174D-01 -1.38440D+02 3.70950D+01 6.89324D+01 2175 10 -2.03398D+01 2.16325D+01 -8.43233D+00 6.30851D+00 -2.64318D+01 1.01650D+01 -8.31429D+00 3.48743D+01 -1.58291D+01 7.78244D+01 2176 11 2.16326D+01 -9.52770D+01 3.14699D+01 9.54691D+00 -2.29372D+01 1.40519D+01 -1.10434D+00 -8.31440D+00 7.08681D+00 -8.90782D+01 2177 12 -1.23298D+01 4.60152D+01 -1.82197D+01 1.77701D+00 -1.72519D+01 -5.08174D-01 7.08698D+00 -1.58291D+01 -5.08170D-01 3.70950D+01 2178 2179 2180 11 12 2181 ----- ----- ----- ----- ----- 2182 11 3.86400D+02 2183 12 -1.38440D+02 6.89324D+01 2184 2185 2186 2187 ------------------------------------------------- 2188 NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES 2189 ------------------------------------------------- 2190 (Frequencies expressed in cm-1) 2191 2192 1 2 3 4 5 6 2193 2194 Frequency -277.65 -277.65 -265.03 26.17 34.80 35.13 2195 2196 1 -0.04571 0.02375 -0.00000 -0.00417 0.17012 0.17277 2197 2 -0.02374 -0.04571 0.00000 -0.00407 -0.17282 0.17007 2198 3 0.00001 0.00000 0.00000 0.24225 0.00003 0.00582 2199 4 0.21498 -0.11289 -0.40668 -0.00419 0.16953 0.17211 2200 5 0.11102 0.21596 0.40668 -0.00409 -0.17222 0.16943 2201 6 -0.68687 -0.21718 0.00002 0.24239 0.00001 0.00814 2202 7 0.21490 -0.11102 -0.14887 -0.00411 0.16947 0.17214 2203 8 0.11286 0.21612 -0.55549 -0.00407 -0.17223 0.16949 2204 9 0.53153 -0.48626 -0.00006 0.24243 -0.00193 0.00465 2205 10 0.21661 -0.11194 0.55548 -0.00418 0.16954 0.17218 2206 11 0.11202 0.21439 0.14886 -0.00401 -0.17216 0.16945 2207 12 0.15536 0.70345 0.00004 0.24243 0.00201 0.00469 2208 2209 7 8 9 10 11 12 2210 2211 Frequency 975.73 1625.89 1625.89 3515.70 3656.33 3656.33 2212 2213 1 0.00000 -0.04656 0.04507 -0.00000 0.05621 -0.05094 2214 2 0.00000 0.04507 0.04656 -0.00000 -0.05094 -0.05621 2215 3 0.10643 -0.00000 0.00000 -0.03698 0.00000 -0.00000 2216 4 0.13354 0.51944 0.10540 0.38411 -0.00925 0.51295 2217 5 0.13354 -0.52261 0.08837 0.38411 -0.04114 0.51138 2218 6 -0.49256 0.00403 -0.24643 0.17127 -0.01405 0.28562 2219 7 -0.18242 -0.20835 -0.10242 -0.52470 -0.62578 0.31481 2220 8 0.04888 -0.31479 -0.63942 0.14059 0.15700 -0.10515 2221 9 -0.49256 -0.21543 0.11973 0.17127 0.25438 -0.13064 2222 10 0.04888 0.33552 -0.62879 0.14059 -0.14592 -0.12005 2223 11 -0.18242 0.21159 -0.09555 -0.52470 0.59186 0.37471 2224 12 -0.49256 0.21140 0.12670 0.17127 -0.24033 -0.15498 2225 2226 2227 2228 ---------------------------------------------------------------------------- 2229 Normal Eigenvalue || Derivative Dipole Moments (debye/angs) 2230 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] 2231 ------ ---------- || ------------------ ------------------ ----------------- 2232 1 -277.650 || 1.135 0.590 -0.000 2233 2 -277.649 || -0.590 1.135 -0.000 2234 3 -265.032 || -0.000 0.000 0.000 2235 4 26.171 || 0.000 0.000 0.001 2236 5 34.804 || -0.003 0.003 -0.000 2237 6 35.128 || -0.003 -0.003 0.000 2238 7 975.726 || 0.000 0.000 1.948 2239 8 1625.891 || 0.495 -0.479 -0.000 2240 9 1625.892 || -0.479 -0.495 -0.000 2241 10 3515.698 || 0.000 0.000 -0.232 2242 11 3656.334 || -0.132 0.120 -0.000 2243 12 3656.335 || 0.120 0.132 0.000 2244 ---------------------------------------------------------------------------- 2245 2246 2247 2248 2249 2250 ---------------------------------------------------------------------------- 2251 Normal Eigenvalue || Infra Red Intensities 2252 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] 2253 ------ ---------- || -------------- ----------------- ---------- ----------- 2254 1 -277.650 || 0.070900 1.636 69.117 24.144 2255 2 -277.649 || 0.070900 1.636 69.117 24.144 2256 3 -265.032 || 0.000000 0.000 0.000 0.000 2257 4 26.171 || 0.000000 0.000 0.000 0.000 2258 5 34.804 || 0.000001 0.000 0.001 0.000 2259 6 35.128 || 0.000001 0.000 0.001 0.000 2260 7 975.726 || 0.164421 3.793 160.286 55.991 2261 8 1625.891 || 0.020531 0.474 20.015 6.992 2262 9 1625.892 || 0.020531 0.474 20.015 6.992 2263 10 3515.698 || 0.002336 0.054 2.278 0.796 2264 11 3656.334 || 0.001383 0.032 1.348 0.471 2265 12 3656.335 || 0.001383 0.032 1.348 0.471 2266 ---------------------------------------------------------------------------- 2267 2268 2269 2270 2271 2272 Vibrational analysis via the FX method 2273 --- with translations and rotations projected out --- 2274 --- via the Eckart algorithm --- 2275 Projected Nuclear Hessian trans-rot subspace norm:2.2440D-33 2276 (should be close to zero!) 2277 2278 -------------------------------------------------------- 2279 MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) 2280 -------------------------------------------------------- 2281 2282 2283 1 2 3 4 5 6 7 8 9 10 2284 ----- ----- ----- ----- ----- 2285 1 4.66433D+01 2286 2 2.08092D-04 4.66433D+01 2287 3 2.17429D-04 2.16811D-04 1.46812D+01 2288 4 -5.79545D+01 -4.32653D+01 -2.30376D+01 2.32736D+02 2289 5 -4.32653D+01 -5.79545D+01 -2.30376D+01 1.77714D+02 2.32736D+02 2290 6 -3.32783D+01 -3.32783D+01 -1.82418D+01 1.00840D+02 1.00840D+02 7.01506D+01 2291 7 -9.54232D+01 2.16323D+01 3.14694D+01 -2.25944D+01 9.38493D+00 1.35456D+01 3.86640D+02 2292 8 2.16323D+01 -2.04859D+01 -8.43258D+00 -2.58264D+01 5.88424D+00 9.65959D+00 -8.88563D+01 7.88321D+01 2293 9 4.54581D+01 -1.21806D+01 -1.82413D+01 -1.65595D+01 1.59245D+00 -1.07708D+00 -1.37749D+02 3.69100D+01 7.01492D+01 2294 10 -2.04859D+01 2.16323D+01 -8.43258D+00 5.88422D+00 -2.58264D+01 9.65959D+00 -8.35505D+00 3.40481D+01 -1.51371D+01 7.88321D+01 2295 11 2.16323D+01 -9.54232D+01 3.14694D+01 9.38496D+00 -2.25944D+01 1.35456D+01 -1.16331D+00 -8.35509D+00 6.90097D+00 -8.88563D+01 2296 12 -1.21806D+01 4.54581D+01 -1.82413D+01 1.59244D+00 -1.65595D+01 -1.07708D+00 6.90099D+00 -1.51371D+01 -1.07734D+00 3.69100D+01 2297 2298 2299 11 12 2300 ----- ----- ----- ----- ----- 2301 11 3.86640D+02 2302 12 -1.37749D+02 7.01492D+01 2303 2304 center of mass 2305 -------------- 2306 x = -0.00000000 y = -0.00000000 z = -0.08793827 2307 2308 moments of inertia (a.u.) 2309 ------------------ 2310 6.014242793971 0.000000000000 0.000000000000 2311 0.000000000000 6.014242793971 0.000000000000 2312 0.000000000000 0.000000000000 9.462566422454 2313 2314 Rotational Constants 2315 -------------------- 2316 A= 10.009602 cm-1 ( 14.401262 K) 2317 B= 10.009602 cm-1 ( 14.401262 K) 2318 C= 6.361929 cm-1 ( 9.153192 K) 2319 2320 2321 Temperature = 298.15K 2322 frequency scaling parameter = 1.0000 2323 2324 Zero-Point correction to Energy = 21.507 kcal/mol ( 0.034274 au) 2325 Thermal correction to Energy = 23.313 kcal/mol ( 0.037151 au) 2326 Thermal correction to Enthalpy = 23.905 kcal/mol ( 0.038095 au) 2327 2328 Total Entropy = 45.955 cal/mol-K 2329 - Translational = 34.425 cal/mol-K (mol. weight = 17.0265) 2330 - Rotational = 11.413 cal/mol-K (symmetry # = 3) 2331 - Vibrational = 0.117 cal/mol-K 2332 2333 Cv (constant volume heat capacity) = 6.458 cal/mol-K 2334 - Translational = 2.979 cal/mol-K 2335 - Rotational = 2.979 cal/mol-K 2336 - Vibrational = 0.500 cal/mol-K 2337 2338 2339 2340 ------------------------------------------------- 2341 NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES 2342 ------------------------------------------------- 2343 (Projected Frequencies expressed in cm-1) 2344 2345 1 2 3 4 5 6 2346 2347 P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 2348 2349 1 0.24060 0.03071 0.01947 0.00205 -0.00076 -0.04714 2350 2 0.00033 -0.00222 0.04604 -0.01907 0.24236 0.01449 2351 3 0.00238 0.00254 0.07104 0.22554 0.00111 0.05296 2352 4 0.29056 -0.37487 -0.09834 -0.01886 0.00039 0.21715 2353 5 -0.05113 0.40329 -0.20779 0.08009 0.24523 -0.08451 2354 6 0.00499 0.00267 0.71826 0.08927 -0.00589 -0.23489 2355 7 0.25826 -0.11912 -0.09810 -0.02190 0.00239 0.21890 2356 8 0.06938 -0.55118 -0.20869 0.09143 0.23777 -0.09104 2357 9 0.00039 -0.00398 -0.04628 0.09812 0.01152 0.75312 2358 10 0.17004 0.57960 -0.09744 -0.03020 0.00785 0.22367 2359 11 -0.01884 0.14754 -0.20803 0.08313 0.24323 -0.08626 2360 12 0.00177 0.00895 -0.45886 0.48922 -0.00231 -0.35935 2361 2362 7 8 9 10 11 12 2363 2364 P.Frequency 976.82 1624.23 1624.24 3515.74 3655.33 3655.34 2365 2366 1 -0.00000 -0.04658 0.04530 0.00000 -0.05418 -0.05309 2367 2 -0.00000 0.04530 0.04658 0.00000 0.05309 -0.05418 2368 3 0.10636 -0.00000 0.00000 -0.03699 -0.00000 -0.00000 2369 4 0.13357 0.52024 0.10334 0.38409 -0.01091 0.51312 2370 5 0.13357 -0.52293 0.08874 0.38409 0.02136 0.51279 2371 6 -0.49261 0.00342 -0.24436 0.17130 0.00291 0.28528 2372 7 -0.18246 -0.20767 -0.10267 -0.52469 0.61329 0.33902 2373 8 0.04890 -0.31693 -0.63918 0.14059 -0.15273 -0.11142 2374 9 -0.49262 -0.21333 0.11921 0.17131 -0.24850 -0.14012 2375 10 0.04890 0.33469 -0.63006 0.14059 0.15042 -0.11451 2376 11 -0.18246 0.21046 -0.09682 -0.52469 -0.60626 0.35144 2377 12 -0.49262 0.20991 0.12513 0.17131 0.24560 -0.14515 2378 2379 2380 2381 ---------------------------------------------------------------------------- 2382 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) 2383 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] 2384 ------ ---------- || ------------------ ------------------ ----------------- 2385 1 -0.000 || -0.004 -0.002 0.000 2386 2 -0.000 || -0.009 0.009 0.000 2387 3 0.000 || -0.512 -1.108 0.000 2388 4 0.000 || -0.112 0.453 0.000 2389 5 0.000 || 0.019 -0.001 0.000 2390 6 0.000 || 1.164 -0.444 0.000 2391 7 976.818 || -0.000 -0.000 1.948 2392 8 1624.233 || 0.496 -0.483 0.000 2393 9 1624.244 || -0.483 -0.496 -0.000 2394 10 3515.740 || 0.000 0.000 -0.232 2395 11 3655.329 || 0.128 -0.125 0.000 2396 12 3655.335 || 0.125 0.128 0.000 2397 ---------------------------------------------------------------------------- 2398 2399 2400 2401 2402 2403 ---------------------------------------------------------------------------- 2404 Normal Eigenvalue || Projected Infra Red Intensities 2405 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] 2406 ------ ---------- || -------------- ----------------- ---------- ----------- 2407 1 -0.000 || 0.000001 0.000 0.001 0.000 2408 2 -0.000 || 0.000008 0.000 0.007 0.003 2409 3 0.000 || 0.064573 1.490 62.949 21.989 2410 4 0.000 || 0.009443 0.218 9.206 3.216 2411 5 0.000 || 0.000015 0.000 0.015 0.005 2412 6 0.000 || 0.067254 1.552 65.563 22.902 2413 7 976.818 || 0.164424 3.793 160.289 55.992 2414 8 1624.233 || 0.020777 0.479 20.254 7.075 2415 9 1624.244 || 0.020777 0.479 20.254 7.075 2416 10 3515.740 || 0.002334 0.054 2.275 0.795 2417 11 3655.329 || 0.001391 0.032 1.356 0.474 2418 12 3655.335 || 0.001391 0.032 1.356 0.474 2419 ---------------------------------------------------------------------------- 2420 2421 2422 2423 vib:animation F 2424 2425 Task times cpu: 27.3s wall: 28.4s 2426 2427 2428 NWChem Input Module 2429 ------------------- 2430 2431 2432 2433 Scaling coordinates for geometry "geometry" by 1.889725989 2434 (inverse scale = 0.529177249) 2435 2436 C1 symmetry detected 2437 2438 ------ 2439 auto-z 2440 ------ 2441 autoz: The atoms group into disjoint clusters 2442 cluster 1: 1 2 3 2443 cluster 2: 4 5 6 7 2444 Connecting clusters 1 2 via atoms 2 4 r = 1.99 2445 autoz: regenerating connections with new bonds 2446 Looking for out-of-plane bends 2447 no constraints, skipping 0.0000000000000000 2448 no constraints, skipping 0.0000000000000000 2449 2450 2451 Geometry "geometry" -> " " 2452 --------------------------------- 2453 2454 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2455 2456 No. Tag Charge X Y Z 2457 ---- ---------------- ---------- -------------- -------------- -------------- 2458 1 O 8.0000 0.07478265 -1.57490848 0.00004430 2459 2 H 1.0000 0.00626427 -0.59669880 0.00075864 2460 3 H 1.0000 -0.84592226 -1.87245777 -0.00200952 2461 4 N 7.0000 0.00461194 1.39357523 -0.00024054 2462 5 H 1.0000 0.09842187 1.76789796 -0.94136081 2463 6 H 1.0000 -0.74885031 1.90972322 0.44794514 2464 7 H 1.0000 0.85954165 1.63577660 0.49599592 2465 2466 Atomic Mass 2467 ----------- 2468 2469 O 15.994910 2470 H 1.007825 2471 N 14.003070 2472 2473 2474 Effective nuclear repulsion energy (a.u.) 38.5635771345 2475 2476 Nuclear Dipole moment (a.u.) 2477 ---------------------------- 2478 X Y Z 2479 ---------------- ---------------- ---------------- 2480 0.0000000000 0.0000000000 0.0000000000 2481 2482 2483 2484 Z-matrix (autoz) 2485 -------- 2486 2487 Units are Angstrom for bonds and degrees for angles 2488 2489 Type Name I J K L M Value 2490 ----------- -------- ----- ----- ----- ----- ----- ---------- 2491 1 Stretch 1 2 0.98061 2492 2 Stretch 1 3 0.96759 2493 3 Stretch 2 4 1.99027 2494 4 Stretch 4 5 1.01717 2495 5 Stretch 4 6 1.01734 2496 6 Stretch 4 7 1.01775 2497 7 Bend 1 4 5 111.45758 2498 8 Bend 1 4 6 121.64589 2499 9 Bend 1 4 7 102.59233 2500 10 Bend 2 4 5 111.61658 2501 11 Bend 2 4 6 120.51361 2502 12 Bend 2 4 7 103.71160 2503 13 Bend 2 1 3 103.90290 2504 14 Bend 4 1 3 106.55537 2505 15 Bend 5 4 6 106.81049 2506 16 Bend 5 4 7 106.62341 2507 17 Bend 6 4 7 106.65414 2508 18 Torsion 3 1 4 5 -96.09527 2509 19 Torsion 3 1 4 6 31.29674 2510 20 Torsion 3 1 4 7 150.15363 2511 21 Torsion 1 3 2 4 179.85914 2512 22 Torsion 1 2 5 4 -169.71400 2513 23 Torsion 1 2 6 4 172.83573 2514 24 Torsion 1 2 7 4 175.54149 2515 2516 2517 XYZ format geometry 2518 ------------------- 2519 7 2520 geometry 2521 O 0.07478265 -1.57490848 0.00004430 2522 H 0.00626427 -0.59669880 0.00075864 2523 H -0.84592226 -1.87245777 -0.00200952 2524 N 0.00461194 1.39357523 -0.00024054 2525 H 0.09842187 1.76789796 -0.94136081 2526 H -0.74885031 1.90972322 0.44794514 2527 H 0.85954165 1.63577660 0.49599592 2528 2529 ============================================================================== 2530 internuclear distances 2531 ------------------------------------------------------------------------------ 2532 center one | center two | atomic units | angstroms 2533 ------------------------------------------------------------------------------ 2534 2 H | 1 O | 1.85308 | 0.98061 2535 3 H | 1 O | 1.82849 | 0.96759 2536 5 H | 4 N | 1.92216 | 1.01717 2537 6 H | 4 N | 1.92250 | 1.01734 2538 7 H | 4 N | 1.92327 | 1.01775 2539 ------------------------------------------------------------------------------ 2540 number of included internuclear distances: 5 2541 ============================================================================== 2542 2543 2544 2545 ============================================================================== 2546 internuclear angles 2547 ------------------------------------------------------------------------------ 2548 center 1 | center 2 | center 3 | degrees 2549 ------------------------------------------------------------------------------ 2550 2 H | 1 O | 3 H | 103.90 2551 5 H | 4 N | 6 H | 106.81 2552 5 H | 4 N | 7 H | 106.62 2553 6 H | 4 N | 7 H | 106.65 2554 ------------------------------------------------------------------------------ 2555 number of included internuclear angles: 4 2556 ============================================================================== 2557 2558 2559 2560 2561 NWChem DFT Module 2562 ----------------- 2563 2564 2565 (CAM-)S12g/(CAM-)S12h gradients/frequencies 2566 2567 2568 2569 2570 Summary of "ao basis" -> "ao basis" (cartesian) 2571 ------------------------------------------------------------------------------ 2572 Tag Description Shells Functions and Types 2573 ---------------- ------------------------------ ------ --------------------- 2574 O def2-tzvp 11 36 5s3p2d1f 2575 H def2-tzvp 4 6 3s1p 2576 N def2-tzvp 11 36 5s3p2d1f 2577 2578 2579 Caching 1-el integrals 2580 2581 General Information 2582 ------------------- 2583 SCF calculation type: DFT 2584 Wavefunction type: closed shell. 2585 No. of atoms : 7 2586 No. of electrons : 20 2587 Alpha electrons : 10 2588 Beta electrons : 10 2589 Charge : 0 2590 Spin multiplicity: 1 2591 Use of symmetry is: off; symmetry adaption is: off 2592 Maximum number of iterations: 99 2593 This is a Direct SCF calculation. 2594 AO basis - number of functions: 102 2595 number of shells: 42 2596 Convergence on energy requested: 1.00D-07 2597 Convergence on density requested: 1.00D-05 2598 Convergence on gradient requested: 5.00D-04 2599 2600 XC Information 2601 -------------- 2602 S12g Method XC Functional 2603 Slater Exchange Functional 1.038 local 2604 S12g(GGA-part) Exchange Functional 1.000 non-local 2605 Perdew 1991 LDA Correlation Functional 1.000 local 2606 PerdewBurkeErnz. Correlation Functional 1.000 non-local 2607 2608 Grid Information 2609 ---------------- 2610 Grid used for XC integration: fine 2611 Radial quadrature: Mura-Knowles 2612 Angular quadrature: Lebedev. 2613 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2614 --- ---------- --------- --------- --------- 2615 O 0.60 70 12.0 590 2616 H 0.35 60 13.0 590 2617 N 0.65 70 12.0 590 2618 Grid pruning is: on 2619 Number of quadrature shells: 440 2620 Spatial weights used: Erf1 2621 2622 Convergence Information 2623 ----------------------- 2624 Convergence aids based upon iterative change in 2625 total energy or number of iterations. 2626 Levelshifting, if invoked, occurs when the 2627 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2628 DIIS, if invoked, will attempt to extrapolate 2629 using up to (NFOCK): 10 stored Fock matrices. 2630 2631 Damping( 0%) Levelshifting(0.5) DIIS 2632 --------------- ------------------- --------------- 2633 dE on: start ASAP start 2634 dE off: 2 iters 99 iters 99 iters 2635 2636 2637 Screening Tolerance Information 2638 ------------------------------- 2639 Density screening/tol_rho: 1.00D-11 2640 AO Gaussian exp screening on grid/accAOfunc: 16 2641 CD Gaussian exp screening on grid/accCDfunc: 20 2642 XC Gaussian exp screening on grid/accXCfunc: 20 2643 Schwarz screening/accCoul: 1.00D-12 2644 2645 Dispersion Parameters 2646 --------------------- 2647 2648 DFT-D3 Model 2649 s8 scale factor : 1.000000000000 2650 sr6 scale factor : 0.844325150000 2651 sr8 scale factor : 1.177559540000 2652 vdW contrib : 1.000000000000 2653 2654 2655 DFT-D3 Model 2656 s8 scale factor : -0.001033020560 2657 sr6 scale factor : 2658 2659 !! nbf/nmo/basis-name mismatch 2660 nbf= 102 nbf_file= 54 2661 nmo= 102 nmo_file= 54 2662 basis="ao basis" basis_file="ao basis" 2663 2664 Either an incorrect movecs file was specified, or linear dependence has changed, 2665 or the basis name was changed. 2666 2667 Loading old vectors from job with title : 2668 2669(CAM-)S12g/(CAM-)S12h gradients/frequencies 2670 2671 2672 Load of old vectors failed. Forcing atomic density guess 2673 2674 2675 Superposition of Atomic Density Guess 2676 ------------------------------------- 2677 2678 Sum of atomic energies: -131.59490507 2679 2680 Non-variational initial energy 2681 ------------------------------ 2682 2683 Total energy = -132.177091 2684 1-e energy = -254.866382 2685 2-e energy = 84.125714 2686 HOMO = -0.390060 2687 LUMO = 0.044432 2688 2689 Time after variat. SCF: 30.9 2690 Time prior to 1st pass: 30.9 2691 2692 Grid_pts file = ./dft_s12gh_dat.gridpts.0 2693 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2694 Max. records in memory = 48 Max. recs in file = 506625431 2695 2696 Grid integrated density: 19.999999864530 2697 Requested integration accuracy: 0.10E-13 2698 2699 Memory utilization after 1st SCF pass: 2700 Heap Space remaining (MW): 124.72 124724372 2701 Stack Space remaining (MW): 208.70 208703820 2702 2703 convergence iter energy DeltaE RMS-Dens Diis-err time 2704 ---------------- ----- ----------------- --------- --------- --------- ------ 2705 d= 0,ls=0.0,diis 1 -132.9754506594 -1.72D+02 1.05D-02 1.04D+00 32.8 2706 Grid integrated density: 19.999999789851 2707 Requested integration accuracy: 0.10E-13 2708 d= 0,ls=0.0,diis 2 -132.9127067269 6.27D-02 6.42D-03 1.38D+00 34.4 2709 Grid integrated density: 19.999999859409 2710 Requested integration accuracy: 0.10E-13 2711 d= 0,ls=0.0,diis 3 -133.0259627343 -1.13D-01 1.46D-03 1.73D-01 36.0 2712 Grid integrated density: 19.999999839632 2713 Requested integration accuracy: 0.10E-13 2714 d= 0,ls=0.0,diis 4 -133.0398366608 -1.39D-02 4.32D-04 5.74D-03 37.5 2715 Grid integrated density: 19.999999841176 2716 Requested integration accuracy: 0.10E-13 2717 d= 0,ls=0.0,diis 5 -133.0402310888 -3.94D-04 1.76D-04 1.69D-03 39.2 2718 Grid integrated density: 19.999999840738 2719 Requested integration accuracy: 0.10E-13 2720 d= 0,ls=0.0,diis 6 -133.0404020842 -1.71D-04 1.79D-05 1.11D-05 41.1 2721 Grid integrated density: 19.999999840697 2722 Requested integration accuracy: 0.10E-13 2723 d= 0,ls=0.0,diis 7 -133.0404031520 -1.07D-06 3.85D-06 4.48D-07 42.9 2724 Grid integrated density: 19.999999840688 2725 Requested integration accuracy: 0.10E-13 2726 d= 0,ls=0.0,diis 8 -133.0404031963 -4.44D-08 7.50D-07 2.22D-08 44.5 2727 2728 2729 Total DFT energy = -133.040403196330 2730 One electron energy = -257.752409912219 2731 Coulomb energy = 103.502830398881 2732 Exchange-Corr. energy = -17.353367796948 2733 Nuclear repulsion energy = 38.563577134515 2734 2735 Dispersion correction = -0.001033020560 2736 2737 Numeric. integr. density = 19.999999840688 2738 2739 Total iterative time = 13.5s 2740 2741 2742 2743 DFT Final Molecular Orbital Analysis 2744 ------------------------------------ 2745 2746 Vector 1 Occ=2.000000D+00 E=-1.871532D+01 2747 MO Center= 7.5D-02, -1.6D+00, 4.4D-05, r^2= 1.5D-02 2748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2749 ----- ------------ --------------- ----- ------------ --------------- 2750 2 0.634340 1 O s 1 0.436795 1 O s 2751 4 -0.102635 1 O s 3 0.088042 1 O s 2752 2753 Vector 2 Occ=2.000000D+00 E=-1.399979D+01 2754 MO Center= 4.6D-03, 1.4D+00, -2.4D-04, r^2= 2.0D-02 2755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2756 ----- ------------ --------------- ----- ------------ --------------- 2757 50 0.620307 4 N s 49 0.450218 4 N s 2758 52 -0.110623 4 N s 51 0.095892 4 N s 2759 2760 Vector 3 Occ=2.000000D+00 E=-8.867919D-01 2761 MO Center= -1.0D-01, -1.5D+00, -1.9D-04, r^2= 5.2D-01 2762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2763 ----- ------------ --------------- ----- ------------ --------------- 2764 4 0.534124 1 O s 3 0.266459 1 O s 2765 2 -0.222885 1 O s 5 0.147362 1 O s 2766 1 -0.097620 1 O s 43 0.097729 3 H s 2767 37 0.091001 2 H s 44 0.079412 3 H s 2768 6 -0.074740 1 O px 38 0.070785 2 H s 2769 2770 Vector 4 Occ=2.000000D+00 E=-8.087768D-01 2771 MO Center= 3.7D-02, 1.6D+00, 3.2D-04, r^2= 7.1D-01 2772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2773 ----- ------------ --------------- ----- ------------ --------------- 2774 52 0.520188 4 N s 51 0.234915 4 N s 2775 50 -0.207100 4 N s 53 0.114754 4 N s 2776 49 -0.095602 4 N s 85 0.090932 5 H s 2777 91 0.091052 6 H s 97 0.090753 7 H s 2778 86 0.083682 5 H s 98 0.084070 7 H s 2779 2780 Vector 5 Occ=2.000000D+00 E=-4.428116D-01 2781 MO Center= -5.1D-02, 7.4D-01, 1.2D-01, r^2= 2.7D+00 2782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2783 ----- ------------ --------------- ----- ------------ --------------- 2784 54 0.285836 4 N px 57 0.198128 4 N px 2785 92 -0.183903 6 H s 7 0.160639 1 O py 2786 98 0.143471 7 H s 91 -0.142376 6 H s 2787 60 0.118179 4 N px 10 0.117474 1 O py 2788 6 0.113118 1 O px 97 0.111574 7 H s 2789 2790 Vector 6 Occ=2.000000D+00 E=-4.402730D-01 2791 MO Center= 6.7D-02, 1.5D+00, -1.8D-01, r^2= 1.1D+00 2792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2793 ----- ------------ --------------- ----- ------------ --------------- 2794 56 0.348097 4 N pz 59 0.241614 4 N pz 2795 86 -0.227276 5 H s 85 -0.174999 5 H s 2796 62 0.142133 4 N pz 98 0.128227 7 H s 2797 97 0.099160 7 H s 92 0.096807 6 H s 2798 87 -0.079095 5 H s 91 0.073475 6 H s 2799 2800 Vector 7 Occ=2.000000D+00 E=-4.343820D-01 2801 MO Center= -5.4D-02, -5.4D-01, 5.4D-02, r^2= 2.8D+00 2802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2803 ----- ------------ --------------- ----- ------------ --------------- 2804 7 0.261756 1 O py 54 -0.193263 4 N px 2805 10 0.191595 1 O py 6 0.181827 1 O px 2806 44 -0.158573 3 H s 38 0.144537 2 H s 2807 57 -0.134728 4 N px 9 0.129754 1 O px 2808 43 -0.126378 3 H s 37 0.123499 2 H s 2809 2810 Vector 8 Occ=2.000000D+00 E=-3.047879D-01 2811 MO Center= 1.0D-01, -1.3D+00, 1.6D-04, r^2= 1.6D+00 2812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2813 ----- ------------ --------------- ----- ------------ --------------- 2814 6 0.321691 1 O px 9 0.232314 1 O px 2815 5 0.204379 1 O s 4 0.195845 1 O s 2816 7 -0.191527 1 O py 12 0.184143 1 O px 2817 10 -0.137788 1 O py 13 -0.133323 1 O py 2818 55 0.131795 4 N py 3 0.131126 1 O s 2819 2820 Vector 9 Occ=2.000000D+00 E=-2.512508D-01 2821 MO Center= 1.0D-02, 7.8D-01, -5.5D-04, r^2= 2.1D+00 2822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2823 ----- ------------ --------------- ----- ------------ --------------- 2824 55 0.365505 4 N py 61 0.319487 4 N py 2825 58 0.289404 4 N py 7 0.172061 1 O py 2826 53 -0.168295 4 N s 52 -0.166860 4 N s 2827 10 0.111864 1 O py 51 -0.106359 4 N s 2828 13 0.105156 1 O py 6 -0.100015 1 O px 2829 2830 Vector 10 Occ=2.000000D+00 E=-2.187174D-01 2831 MO Center= 4.9D-02, -1.6D+00, 8.0D-05, r^2= 7.0D-01 2832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2833 ----- ------------ --------------- ----- ------------ --------------- 2834 8 0.469737 1 O pz 11 0.355831 1 O pz 2835 14 0.356615 1 O pz 23 -0.038463 1 O dxz 2836 86 0.032024 5 H s 62 0.028931 4 N pz 2837 48 0.027003 3 H pz 2838 2839 Vector 11 Occ=0.000000D+00 E=-1.465026D-02 2840 MO Center= -1.8D-02, 1.6D+00, 6.7D-03, r^2= 5.2D+00 2841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2842 ----- ------------ --------------- ----- ------------ --------------- 2843 53 2.008881 4 N s 93 -0.948316 6 H s 2844 87 -0.898540 5 H s 99 -0.869724 7 H s 2845 52 0.554975 4 N s 5 0.376598 1 O s 2846 39 -0.288253 2 H s 45 -0.278301 3 H s 2847 61 0.275750 4 N py 69 -0.195967 4 N dxx 2848 2849 Vector 12 Occ=0.000000D+00 E= 4.319269D-02 2850 MO Center= -9.9D-01, -1.6D+00, -1.9D-02, r^2= 4.3D+00 2851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2852 ----- ------------ --------------- ----- ------------ --------------- 2853 45 1.515284 3 H s 5 -1.051940 1 O s 2854 53 0.661431 4 N s 12 0.433688 1 O px 2855 4 -0.427390 1 O s 87 -0.381208 5 H s 2856 99 -0.330237 7 H s 93 -0.241405 6 H s 2857 6 0.185972 1 O px 39 0.168449 2 H s 2858 2859 Vector 13 Occ=0.000000D+00 E= 6.973683D-02 2860 MO Center= -5.6D-01, 2.0D+00, 8.4D-02, r^2= 4.1D+00 2861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2862 ----- ------------ --------------- ----- ------------ --------------- 2863 93 2.065646 6 H s 87 -1.356959 5 H s 2864 60 0.735171 4 N px 99 -0.693472 7 H s 2865 62 -0.597499 4 N pz 54 0.209803 4 N px 2866 56 -0.171401 4 N pz 61 -0.154284 4 N py 2867 39 -0.085386 2 H s 5 0.074755 1 O s 2868 2869 Vector 14 Occ=0.000000D+00 E= 7.197621D-02 2870 MO Center= 7.8D-01, 1.8D+00, -6.8D-02, r^2= 4.0D+00 2871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2872 ----- ------------ --------------- ----- ------------ --------------- 2873 99 1.975510 7 H s 87 -1.582233 5 H s 2874 62 -0.739666 4 N pz 60 -0.583123 4 N px 2875 93 -0.371525 6 H s 56 -0.213955 4 N pz 2876 54 -0.169811 4 N px 61 0.111079 4 N py 2877 71 0.068313 4 N dxz 100 0.050202 7 H px 2878 2879 Vector 15 Occ=0.000000D+00 E= 1.729035D-01 2880 MO Center= -3.8D-02, -5.5D-01, -2.9D-03, r^2= 4.1D+00 2881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2882 ----- ------------ --------------- ----- ------------ --------------- 2883 39 2.777038 2 H s 45 -1.308071 3 H s 2884 13 -0.783425 1 O py 5 -0.733233 1 O s 2885 61 0.503405 4 N py 99 -0.411601 7 H s 2886 87 -0.350615 5 H s 93 -0.280866 6 H s 2887 4 -0.277898 1 O s 7 -0.238735 1 O py 2888 2889 Vector 16 Occ=0.000000D+00 E= 2.340402D-01 2890 MO Center= -6.5D-02, 9.3D-01, -1.1D-01, r^2= 3.4D+00 2891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2892 ----- ------------ --------------- ----- ------------ --------------- 2893 60 1.443495 4 N px 92 1.287724 6 H s 2894 98 -0.948224 7 H s 44 0.474450 3 H s 2895 12 0.419473 1 O px 39 -0.373049 2 H s 2896 86 -0.371207 5 H s 62 -0.356428 4 N pz 2897 70 0.202858 4 N dxy 71 0.188866 4 N dxz 2898 2899 Vector 17 Occ=0.000000D+00 E= 2.379559D-01 2900 MO Center= -1.2D-01, 1.1D+00, 1.2D-01, r^2= 3.2D+00 2901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2902 ----- ------------ --------------- ----- ------------ --------------- 2903 62 1.494705 4 N pz 86 1.359198 5 H s 2904 98 -0.997033 7 H s 60 0.367075 4 N px 2905 92 -0.355634 6 H s 11 -0.233505 1 O pz 2906 14 0.225123 1 O pz 73 0.206588 4 N dyz 2907 59 0.150189 4 N pz 69 0.121563 4 N dxx 2908 2909 Vector 18 Occ=0.000000D+00 E= 3.179947D-01 2910 MO Center= 9.3D-02, 1.7D+00, -1.0D-02, r^2= 3.5D+00 2911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2912 ----- ------------ --------------- ----- ------------ --------------- 2913 61 1.941403 4 N py 38 1.083492 2 H s 2914 92 -0.988255 6 H s 53 0.945942 4 N s 2915 39 0.811058 2 H s 86 -0.809429 5 H s 2916 58 -0.719057 4 N py 5 -0.665453 1 O s 2917 98 -0.647454 7 H s 13 -0.591305 1 O py 2918 2919 Vector 19 Occ=0.000000D+00 E= 3.396000D-01 2920 MO Center= 1.3D-01, -4.5D-01, 1.0D-02, r^2= 4.4D+00 2921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2922 ----- ------------ --------------- ----- ------------ --------------- 2923 53 2.600743 4 N s 39 -2.200492 2 H s 2924 38 1.192728 2 H s 44 -0.807482 3 H s 2925 5 0.792689 1 O s 51 -0.791866 4 N s 2926 45 0.750973 3 H s 93 -0.613299 6 H s 2927 61 -0.564726 4 N py 92 0.555376 6 H s 2928 2929 Vector 20 Occ=0.000000D+00 E= 3.843143D-01 2930 MO Center= -1.3D-01, -8.2D-01, -2.3D-02, r^2= 6.4D+00 2931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2932 ----- ------------ --------------- ----- ------------ --------------- 2933 53 3.414681 4 N s 44 1.320674 3 H s 2934 99 -0.937807 7 H s 87 -0.909608 5 H s 2935 13 0.812339 1 O py 61 0.789581 4 N py 2936 51 -0.775341 4 N s 93 -0.714207 6 H s 2937 45 -0.702938 3 H s 9 0.690750 1 O px 2938 2939 Vector 21 Occ=0.000000D+00 E= 3.976778D-01 2940 MO Center= 6.0D-01, -1.2D-01, -2.3D-02, r^2= 6.3D+00 2941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2942 ----- ------------ --------------- ----- ------------ --------------- 2943 53 2.072492 4 N s 99 -1.195644 7 H s 2944 39 0.964525 2 H s 87 -0.961470 5 H s 2945 98 0.847577 7 H s 13 -0.827920 1 O py 2946 61 0.758286 4 N py 12 0.729362 1 O px 2947 51 -0.651468 4 N s 86 0.603780 5 H s 2948 2949 Vector 22 Occ=0.000000D+00 E= 4.119875D-01 2950 MO Center= -5.3D-02, -6.2D-01, 1.1D-01, r^2= 5.1D+00 2951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2952 ----- ------------ --------------- ----- ------------ --------------- 2953 14 1.130527 1 O pz 93 -1.049476 6 H s 2954 11 -0.885609 1 O pz 87 0.833658 5 H s 2955 86 -0.619878 5 H s 59 -0.598761 4 N pz 2956 92 0.568033 6 H s 53 0.519251 4 N s 2957 62 0.428313 4 N pz 99 -0.381646 7 H s 2958 2959 Vector 23 Occ=0.000000D+00 E= 4.188100D-01 2960 MO Center= -4.7D-01, 5.3D-02, -6.6D-02, r^2= 5.6D+00 2961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2962 ----- ------------ --------------- ----- ------------ --------------- 2963 53 2.138033 4 N s 93 -1.563607 6 H s 2964 39 1.174075 2 H s 44 -1.147332 3 H s 2965 61 1.132645 4 N py 38 -1.029741 2 H s 2966 87 -0.778121 5 H s 12 -0.641711 1 O px 2967 58 -0.570128 4 N py 92 0.514974 6 H s 2968 2969 Vector 24 Occ=0.000000D+00 E= 4.482272D-01 2970 MO Center= 3.6D-01, 1.2D+00, 1.8D-02, r^2= 4.6D+00 2971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2972 ----- ------------ --------------- ----- ------------ --------------- 2973 99 2.353672 7 H s 62 -1.660675 4 N pz 2974 87 -1.631425 5 H s 60 -1.447196 4 N px 2975 59 1.084444 4 N pz 57 0.938380 4 N px 2976 98 -0.652871 7 H s 86 0.532277 5 H s 2977 93 -0.426715 6 H s 44 0.401816 3 H s 2978 2979 Vector 25 Occ=0.000000D+00 E= 4.548859D-01 2980 MO Center= -1.7D-01, 7.2D-01, -5.9D-02, r^2= 5.9D+00 2981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2982 ----- ------------ --------------- ----- ------------ --------------- 2983 93 1.890796 6 H s 87 -1.658162 5 H s 2984 60 1.544226 4 N px 62 -1.410939 4 N pz 2985 57 -0.935382 4 N px 59 0.871867 4 N pz 2986 53 0.739320 4 N s 99 -0.740264 7 H s 2987 44 -0.681177 3 H s 45 0.608412 3 H s 2988 2989 Vector 26 Occ=0.000000D+00 E= 5.406288D-01 2990 MO Center= -5.1D-01, -1.4D+00, 3.7D-02, r^2= 4.1D+00 2991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2992 ----- ------------ --------------- ----- ------------ --------------- 2993 53 2.330149 4 N s 5 -2.116150 1 O s 2994 45 1.965352 3 H s 12 1.862225 1 O px 2995 39 -1.566972 2 H s 13 1.063758 1 O py 2996 9 -0.712926 1 O px 3 0.695154 1 O s 2997 93 -0.631502 6 H s 10 -0.511408 1 O py 2998 2999 Vector 27 Occ=0.000000D+00 E= 5.947130D-01 3000 MO Center= 7.8D-02, 3.3D-01, -3.4D-02, r^2= 4.1D+00 3001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3002 ----- ------------ --------------- ----- ------------ --------------- 3003 53 4.768725 4 N s 98 -1.068191 7 H s 3004 86 -0.993527 5 H s 51 -0.986492 4 N s 3005 13 -0.934155 1 O py 92 -0.899060 6 H s 3006 52 0.838841 4 N s 58 0.766897 4 N py 3007 72 -0.760810 4 N dyy 10 0.733492 1 O py 3008 3009 Vector 28 Occ=0.000000D+00 E= 7.612319D-01 3010 MO Center= 1.4D-01, -5.7D-01, 1.2D-02, r^2= 4.2D+00 3011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3012 ----- ------------ --------------- ----- ------------ --------------- 3013 5 6.271795 1 O s 39 -4.982796 2 H s 3014 53 3.326991 4 N s 13 2.302508 1 O py 3015 3 -1.445263 1 O s 24 -1.029306 1 O dyy 3016 61 -1.004203 4 N py 26 -0.953095 1 O dzz 3017 21 -0.938140 1 O dxx 38 -0.923936 2 H s 3018 3019 Vector 29 Occ=0.000000D+00 E= 8.181429D-01 3020 MO Center= 1.9D-02, 1.4D+00, -1.4D-02, r^2= 1.3D+00 3021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3022 ----- ------------ --------------- ----- ------------ --------------- 3023 73 0.997249 4 N dyz 69 -0.434225 4 N dxx 3024 74 0.434717 4 N dzz 62 -0.158007 4 N pz 3025 86 -0.152713 5 H s 89 -0.142308 5 H py 3026 71 0.138280 4 N dxz 14 0.122680 1 O pz 3027 94 0.105799 6 H px 96 0.102993 6 H pz 3028 3029 Vector 30 Occ=0.000000D+00 E= 8.356345D-01 3030 MO Center= 7.1D-02, 1.2D+00, 2.1D-02, r^2= 2.0D+00 3031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3032 ----- ------------ --------------- ----- ------------ --------------- 3033 5 2.236184 1 O s 53 1.760561 4 N s 3034 39 -1.663769 2 H s 70 -0.960762 4 N dxy 3035 71 0.799238 4 N dxz 13 0.628758 1 O py 3036 98 -0.518171 7 H s 44 -0.465425 3 H s 3037 3 -0.461515 1 O s 38 -0.407189 2 H s 3038 3039 Vector 31 Occ=0.000000D+00 E= 1.087263D+00 3040 MO Center= 1.3D-02, 7.8D-01, 7.6D-03, r^2= 2.7D+00 3041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3042 ----- ------------ --------------- ----- ------------ --------------- 3043 53 1.689829 4 N s 52 1.413996 4 N s 3044 98 -1.288830 7 H s 72 -1.262325 4 N dyy 3045 61 1.065738 4 N py 39 1.002600 2 H s 3046 86 -0.866260 5 H s 5 -0.767270 1 O s 3047 4 -0.687755 1 O s 24 0.541563 1 O dyy 3048 3049 Vector 32 Occ=0.000000D+00 E= 1.135260D+00 3050 MO Center= -7.7D-02, -5.7D-01, 4.8D-03, r^2= 3.1D+00 3051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3052 ----- ------------ --------------- ----- ------------ --------------- 3053 92 1.101488 6 H s 5 1.073023 1 O s 3054 71 0.967096 4 N dxz 70 0.848693 4 N dxy 3055 98 -0.817882 7 H s 86 0.760050 5 H s 3056 22 0.703702 1 O dxy 53 -0.624240 4 N s 3057 44 -0.572544 3 H s 61 -0.492705 4 N py 3058 3059 Vector 33 Occ=0.000000D+00 E= 1.147798D+00 3060 MO Center= -8.1D-02, 4.4D-02, -4.1D-02, r^2= 3.6D+00 3061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3062 ----- ------------ --------------- ----- ------------ --------------- 3063 86 1.808028 5 H s 73 1.329821 4 N dyz 3064 92 -1.118305 6 H s 98 -0.878364 7 H s 3065 59 0.812710 4 N pz 69 0.745739 4 N dxx 3066 74 -0.718779 4 N dzz 62 0.579345 4 N pz 3067 25 0.564939 1 O dyz 70 -0.412841 4 N dxy 3068 3069 Vector 34 Occ=0.000000D+00 E= 1.190884D+00 3070 MO Center= -8.7D-02, 8.2D-01, 4.2D-02, r^2= 3.5D+00 3071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3072 ----- ------------ --------------- ----- ------------ --------------- 3073 92 2.498919 6 H s 71 1.781629 4 N dxz 3074 70 1.673950 4 N dxy 98 -1.579528 7 H s 3075 57 1.006136 4 N px 60 0.944772 4 N px 3076 73 -0.800332 4 N dyz 86 -0.729710 5 H s 3077 22 -0.388819 1 O dxy 74 0.386663 4 N dzz 3078 3079 Vector 35 Occ=0.000000D+00 E= 1.207291D+00 3080 MO Center= -1.1D-01, -1.3D-01, -1.4D-02, r^2= 3.9D+00 3081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3082 ----- ------------ --------------- ----- ------------ --------------- 3083 86 1.773417 5 H s 98 -1.605612 7 H s 3084 73 1.037994 4 N dyz 71 0.987700 4 N dxz 3085 69 0.767633 4 N dxx 59 0.754833 4 N pz 3086 62 0.749989 4 N pz 74 -0.686182 4 N dzz 3087 23 -0.606957 1 O dxz 25 -0.382928 1 O dyz 3088 3089 Vector 36 Occ=0.000000D+00 E= 1.276626D+00 3090 MO Center= -3.7D-02, -1.2D+00, -7.3D-03, r^2= 1.5D+00 3091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3092 ----- ------------ --------------- ----- ------------ --------------- 3093 23 0.841563 1 O dxz 25 -0.768690 1 O dyz 3094 86 0.641946 5 H s 98 -0.448893 7 H s 3095 42 -0.417152 2 H pz 73 0.399420 4 N dyz 3096 62 0.337323 4 N pz 59 0.309962 4 N pz 3097 48 -0.303892 3 H pz 69 0.274129 4 N dxx 3098 3099 Vector 37 Occ=0.000000D+00 E= 1.474643D+00 3100 MO Center= -2.1D-02, 5.3D-01, -1.7D-03, r^2= 3.4D+00 3101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3102 ----- ------------ --------------- ----- ------------ --------------- 3103 52 4.091065 4 N s 51 -2.316217 4 N s 3104 74 -2.304070 4 N dzz 69 -2.278173 4 N dxx 3105 53 2.168542 4 N s 72 -1.733153 4 N dyy 3106 58 1.341674 4 N py 38 -1.319701 2 H s 3107 61 -1.214648 4 N py 39 -1.093476 2 H s 3108 3109 Vector 38 Occ=0.000000D+00 E= 1.515039D+00 3110 MO Center= 6.3D-02, 1.8D+00, 6.1D-04, r^2= 1.4D+00 3111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3112 ----- ------------ --------------- ----- ------------ --------------- 3113 88 0.601084 5 H px 96 -0.543099 6 H pz 3114 102 0.514567 7 H pz 100 -0.316782 7 H px 3115 94 -0.283036 6 H px 89 -0.106655 5 H py 3116 101 0.054473 7 H py 95 0.051557 6 H py 3117 44 -0.031751 3 H s 59 -0.027123 4 N pz 3118 3119 Vector 39 Occ=0.000000D+00 E= 1.541283D+00 3120 MO Center= -3.2D-01, -1.4D-01, 4.4D-02, r^2= 5.1D+00 3121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3122 ----- ------------ --------------- ----- ------------ --------------- 3123 52 4.695536 4 N s 51 -2.558669 4 N s 3124 69 -2.364430 4 N dxx 74 -2.346146 4 N dzz 3125 44 -2.312621 3 H s 72 -2.231885 4 N dyy 3126 53 2.149370 4 N s 92 1.216150 6 H s 3127 21 1.177670 1 O dxx 58 -1.082282 4 N py 3128 3129 Vector 40 Occ=0.000000D+00 E= 1.553822D+00 3130 MO Center= 7.3D-02, 1.0D+00, 1.2D-02, r^2= 4.1D+00 3131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3132 ----- ------------ --------------- ----- ------------ --------------- 3133 52 3.109019 4 N s 58 -2.263554 4 N py 3134 74 -1.855235 4 N dzz 69 -1.843788 4 N dxx 3135 51 -1.814507 4 N s 72 -1.496983 4 N dyy 3136 44 1.458906 3 H s 53 1.421791 4 N s 3137 98 1.406509 7 H s 57 -1.234421 4 N px 3138 3139 Vector 41 Occ=0.000000D+00 E= 1.571825D+00 3140 MO Center= 1.8D-01, 1.5D+00, -3.6D-02, r^2= 2.2D+00 3141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3142 ----- ------------ --------------- ----- ------------ --------------- 3143 59 2.428973 4 N pz 57 1.566559 4 N px 3144 62 -1.181887 4 N pz 99 1.130412 7 H s 3145 87 -1.112317 5 H s 98 -1.115653 7 H s 3146 86 1.105258 5 H s 60 -0.784881 4 N px 3147 56 -0.688037 4 N pz 58 -0.668660 4 N py 3148 3149 Vector 42 Occ=0.000000D+00 E= 1.576705D+00 3150 MO Center= -7.2D-02, 1.3D+00, -2.0D-02, r^2= 3.1D+00 3151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3152 ----- ------------ --------------- ----- ------------ --------------- 3153 57 2.020538 4 N px 59 -1.695872 4 N pz 3154 93 -1.263379 6 H s 92 1.175181 6 H s 3155 60 -1.056837 4 N px 58 -0.965268 4 N py 3156 44 0.893756 3 H s 62 0.850962 4 N pz 3157 87 0.740760 5 H s 86 -0.725549 5 H s 3158 3159 Vector 43 Occ=0.000000D+00 E= 1.689404D+00 3160 MO Center= -2.1D-01, 3.9D-01, 1.4D-01, r^2= 3.4D+00 3161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3162 ----- ------------ --------------- ----- ------------ --------------- 3163 57 2.461453 4 N px 52 1.119689 4 N s 3164 60 -1.021282 4 N px 93 -0.916720 6 H s 3165 92 0.911632 6 H s 99 0.736912 7 H s 3166 54 -0.651778 4 N px 98 -0.652643 7 H s 3167 44 0.611587 3 H s 75 -0.555365 4 N fxxx 3168 3169 Vector 44 Occ=0.000000D+00 E= 1.720820D+00 3170 MO Center= 3.0D-02, 1.4D+00, -2.3D-01, r^2= 2.0D+00 3171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3172 ----- ------------ --------------- ----- ------------ --------------- 3173 59 2.783557 4 N pz 86 1.057512 5 H s 3174 87 -1.006954 5 H s 62 -0.966968 4 N pz 3175 56 -0.736736 4 N pz 89 -0.671035 5 H py 3176 77 -0.626023 4 N fxxz 84 -0.628931 4 N fzzz 3177 82 -0.607353 4 N fyyz 92 -0.530859 6 H s 3178 3179 Vector 45 Occ=0.000000D+00 E= 1.767574D+00 3180 MO Center= -2.8D-01, -2.7D-01, 6.7D-02, r^2= 3.1D+00 3181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3182 ----- ------------ --------------- ----- ------------ --------------- 3183 52 1.450955 4 N s 57 1.312117 4 N px 3184 38 0.813198 2 H s 9 -0.738651 1 O px 3185 51 -0.675334 4 N s 39 -0.670213 2 H s 3186 72 -0.622746 4 N dyy 53 0.607090 4 N s 3187 47 -0.596293 3 H py 98 -0.591017 7 H s 3188 3189 Vector 46 Occ=0.000000D+00 E= 1.806802D+00 3190 MO Center= 1.4D-02, -1.4D+00, 8.1D-03, r^2= 2.1D+00 3191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3192 ----- ------------ --------------- ----- ------------ --------------- 3193 5 2.003616 1 O s 52 -1.472590 4 N s 3194 9 1.410850 1 O px 26 -1.185396 1 O dzz 3195 13 1.054934 1 O py 10 -0.821362 1 O py 3196 39 -0.732977 2 H s 72 0.708409 4 N dyy 3197 51 0.687845 4 N s 38 -0.650388 2 H s 3198 3199 Vector 47 Occ=0.000000D+00 E= 1.862780D+00 3200 MO Center= -1.0D-01, -1.8D-01, 5.0D-03, r^2= 3.1D+00 3201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3202 ----- ------------ --------------- ----- ------------ --------------- 3203 52 5.751941 4 N s 38 3.035080 2 H s 3204 51 -2.494438 4 N s 72 -2.287950 4 N dyy 3205 24 -1.641990 1 O dyy 74 -1.518911 4 N dzz 3206 69 -1.503897 4 N dxx 9 1.489815 1 O px 3207 53 1.394924 4 N s 44 1.349130 3 H s 3208 3209 Vector 48 Occ=0.000000D+00 E= 1.921868D+00 3210 MO Center= 1.0D-01, -1.6D+00, -7.5D-04, r^2= 1.3D+00 3211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3212 ----- ------------ --------------- ----- ------------ --------------- 3213 11 1.941204 1 O pz 14 -0.882628 1 O pz 3214 23 0.805897 1 O dxz 8 -0.794152 1 O pz 3215 29 -0.593155 1 O fxxz 36 -0.590203 1 O fzzz 3216 34 -0.576087 1 O fyyz 25 -0.567802 1 O dyz 3217 42 0.404922 2 H pz 48 0.395242 3 H pz 3218 3219 Vector 49 Occ=0.000000D+00 E= 2.041752D+00 3220 MO Center= -9.4D-02, -1.2D+00, 1.2D-03, r^2= 3.7D+00 3221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3222 ----- ------------ --------------- ----- ------------ --------------- 3223 52 3.683614 4 N s 4 -3.003296 1 O s 3224 10 -2.348569 1 O py 51 -1.605314 4 N s 3225 3 1.415552 1 O s 24 1.350391 1 O dyy 3226 72 -1.343350 4 N dyy 53 1.336039 4 N s 3227 44 -1.280983 3 H s 9 -1.259117 1 O px 3228 3229 Vector 50 Occ=0.000000D+00 E= 2.073324D+00 3230 MO Center= -2.1D-01, -1.4D+00, -4.3D-03, r^2= 1.6D+00 3231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3232 ----- ------------ --------------- ----- ------------ --------------- 3233 25 1.325818 1 O dyz 23 1.171242 1 O dxz 3234 48 0.847103 3 H pz 42 -0.609727 2 H pz 3235 52 0.305734 4 N s 11 -0.288885 1 O pz 3236 59 0.221701 4 N pz 96 -0.196452 6 H pz 3237 4 -0.190463 1 O s 69 -0.167022 4 N dxx 3238 3239 Vector 51 Occ=0.000000D+00 E= 2.117032D+00 3240 MO Center= 1.6D-01, 2.3D-01, 2.8D-02, r^2= 4.1D+00 3241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3242 ----- ------------ --------------- ----- ------------ --------------- 3243 4 2.610264 1 O s 52 -2.401250 4 N s 3244 3 -1.452076 1 O s 53 -1.413972 4 N s 3245 21 -1.402570 1 O dxx 26 -1.358844 1 O dzz 3246 24 -1.191780 1 O dyy 51 1.125851 4 N s 3247 9 -1.047257 1 O px 69 1.051223 4 N dxx 3248 3249 Vector 52 Occ=0.000000D+00 E= 2.167366D+00 3250 MO Center= -6.9D-02, -1.3D-01, 4.8D-02, r^2= 3.6D+00 3251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3252 ----- ------------ --------------- ----- ------------ --------------- 3253 11 1.331572 1 O pz 38 -1.016327 2 H s 3254 39 0.960891 2 H s 4 -0.937062 1 O s 3255 58 -0.871434 4 N py 9 0.804969 1 O px 3256 10 0.797663 1 O py 21 0.680795 1 O dxx 3257 74 0.653042 4 N dzz 3 0.638338 1 O s 3258 3259 Vector 53 Occ=0.000000D+00 E= 2.170593D+00 3260 MO Center= -1.1D-02, -7.1D-02, -9.3D-02, r^2= 3.6D+00 3261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3262 ----- ------------ --------------- ----- ------------ --------------- 3263 52 1.714736 4 N s 11 1.217164 1 O pz 3264 39 -1.156088 2 H s 53 1.122716 4 N s 3265 38 1.016747 2 H s 86 -0.988180 5 H s 3266 58 0.854179 4 N py 9 -0.847876 1 O px 3267 69 -0.828087 4 N dxx 51 -0.818559 4 N s 3268 3269 Vector 54 Occ=0.000000D+00 E= 2.223260D+00 3270 MO Center= -2.0D-02, 1.2D+00, 8.2D-02, r^2= 2.6D+00 3271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3272 ----- ------------ --------------- ----- ------------ --------------- 3273 52 5.015694 4 N s 53 2.348656 4 N s 3274 51 -2.242492 4 N s 98 -1.816896 7 H s 3275 92 -1.565662 6 H s 72 -1.458664 4 N dyy 3276 69 -1.437131 4 N dxx 74 -1.208940 4 N dzz 3277 5 0.843167 1 O s 38 -0.801328 2 H s 3278 3279 Vector 55 Occ=0.000000D+00 E= 2.237472D+00 3280 MO Center= 1.6D-01, 1.4D+00, -6.8D-02, r^2= 1.8D+00 3281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3282 ----- ------------ --------------- ----- ------------ --------------- 3283 52 1.766018 4 N s 86 -1.176727 5 H s 3284 71 -1.086174 4 N dxz 74 -1.070576 4 N dzz 3285 4 -0.971977 1 O s 102 0.794382 7 H pz 3286 51 -0.783457 4 N s 53 0.771217 4 N s 3287 88 -0.596255 5 H px 72 -0.591154 4 N dyy 3288 3289 Vector 56 Occ=0.000000D+00 E= 2.240508D+00 3290 MO Center= -1.2D-02, 1.4D+00, 1.4D-01, r^2= 2.6D+00 3291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3292 ----- ------------ --------------- ----- ------------ --------------- 3293 52 3.176002 4 N s 92 -1.908124 6 H s 3294 53 1.534131 4 N s 51 -1.416413 4 N s 3295 86 -1.361623 5 H s 98 1.168196 7 H s 3296 5 0.988988 1 O s 38 -0.900140 2 H s 3297 69 -0.903697 4 N dxx 74 -0.865462 4 N dzz 3298 3299 Vector 57 Occ=0.000000D+00 E= 2.269632D+00 3300 MO Center= 1.8D-01, 1.0D+00, -7.4D-02, r^2= 3.0D+00 3301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3302 ----- ------------ --------------- ----- ------------ --------------- 3303 52 4.537532 4 N s 53 2.311529 4 N s 3304 51 -2.042280 4 N s 38 -1.990678 2 H s 3305 98 -1.757444 7 H s 10 1.518139 1 O py 3306 86 -1.471862 5 H s 69 -1.459621 4 N dxx 3307 71 1.355438 4 N dxz 72 -1.297837 4 N dyy 3308 3309 Vector 58 Occ=0.000000D+00 E= 2.289622D+00 3310 MO Center= -3.5D-02, 9.9D-01, -7.6D-02, r^2= 3.0D+00 3311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3312 ----- ------------ --------------- ----- ------------ --------------- 3313 86 1.381463 5 H s 11 1.012948 1 O pz 3314 74 -0.896885 4 N dzz 92 -0.879065 6 H s 3315 96 0.744934 6 H pz 98 -0.714999 7 H s 3316 89 -0.695591 5 H py 90 0.682143 5 H pz 3317 69 0.628939 4 N dxx 25 0.569750 1 O dyz 3318 3319 Vector 59 Occ=0.000000D+00 E= 2.392157D+00 3320 MO Center= -4.7D-01, -1.4D+00, 4.9D-03, r^2= 2.0D+00 3321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3322 ----- ------------ --------------- ----- ------------ --------------- 3323 4 3.866242 1 O s 44 -2.528580 3 H s 3324 5 2.388588 1 O s 3 -1.713555 1 O s 3325 26 -1.600137 1 O dzz 24 -1.514209 1 O dyy 3326 52 1.465352 4 N s 46 -1.323168 3 H px 3327 39 -0.832226 2 H s 21 -0.787737 1 O dxx 3328 3329 Vector 60 Occ=0.000000D+00 E= 2.440393D+00 3330 MO Center= -1.2D-01, -9.1D-01, 2.8D-03, r^2= 1.9D+00 3331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3332 ----- ------------ --------------- ----- ------------ --------------- 3333 4 6.881256 1 O s 5 3.943856 1 O s 3334 3 -3.059231 1 O s 26 -2.714374 1 O dzz 3335 21 -2.586254 1 O dxx 39 -1.911914 2 H s 3336 38 -1.900834 2 H s 24 -1.833233 1 O dyy 3337 53 1.799114 4 N s 13 1.215249 1 O py 3338 3339 Vector 61 Occ=0.000000D+00 E= 2.462795D+00 3340 MO Center= 3.6D-02, -1.0D+00, 1.4D-02, r^2= 1.9D+00 3341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3342 ----- ------------ --------------- ----- ------------ --------------- 3343 4 4.963546 1 O s 5 3.114617 1 O s 3344 3 -2.419548 1 O s 26 -2.191240 1 O dzz 3345 24 -2.003972 1 O dyy 21 -1.740504 1 O dxx 3346 22 -1.606880 1 O dxy 39 -1.376238 2 H s 3347 38 -1.265515 2 H s 13 1.032712 1 O py 3348 3349 Vector 62 Occ=0.000000D+00 E= 2.933212D+00 3350 MO Center= 5.8D-02, 1.6D+00, 6.9D-03, r^2= 2.2D+00 3351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3352 ----- ------------ --------------- ----- ------------ --------------- 3353 52 4.740103 4 N s 58 2.128430 4 N py 3354 92 -2.043232 6 H s 98 -2.039653 7 H s 3355 86 -2.018755 5 H s 90 -1.295152 5 H pz 3356 100 1.161372 7 H px 4 1.091632 1 O s 3357 94 -1.072777 6 H px 24 -0.776257 1 O dyy 3358 3359 Vector 63 Occ=0.000000D+00 E= 3.047352D+00 3360 MO Center= -1.3D-01, 1.7D+00, 1.5D-04, r^2= 1.4D+00 3361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3362 ----- ------------ --------------- ----- ------------ --------------- 3363 57 3.017919 4 N px 59 -2.879336 4 N pz 3364 92 2.554149 6 H s 70 1.997277 4 N dxy 3365 73 -1.947990 4 N dyz 86 -1.868540 5 H s 3366 94 1.207814 6 H px 71 1.071161 4 N dxz 3367 90 -1.038056 5 H pz 91 0.796616 6 H s 3368 3369 Vector 64 Occ=0.000000D+00 E= 3.048709D+00 3370 MO Center= 2.4D-01, 1.7D+00, 1.2D-03, r^2= 1.4D+00 3371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3372 ----- ------------ --------------- ----- ------------ --------------- 3373 59 3.056914 4 N pz 57 2.843126 4 N px 3374 98 -2.605770 7 H s 71 1.879208 4 N dxz 3375 86 1.880513 5 H s 73 1.550338 4 N dyz 3376 70 1.405301 4 N dxy 100 1.342549 7 H px 3377 90 1.031562 5 H pz 69 0.935379 4 N dxx 3378 3379 Vector 65 Occ=0.000000D+00 E= 3.294642D+00 3380 MO Center= -2.8D-01, -1.2D+00, -4.0D-03, r^2= 1.7D+00 3381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3382 ----- ------------ --------------- ----- ------------ --------------- 3383 4 2.937489 1 O s 24 -2.724227 1 O dyy 3384 9 2.587520 1 O px 21 -2.551890 1 O dxx 3385 3 -2.283832 1 O s 38 1.922561 2 H s 3386 44 1.893230 3 H s 10 -1.802470 1 O py 3387 41 -1.582209 2 H py 46 1.399216 3 H px 3388 3389 Vector 66 Occ=0.000000D+00 E= 3.643004D+00 3390 MO Center= -1.7D-01, -1.3D+00, -5.7D-04, r^2= 1.5D+00 3391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3392 ----- ------------ --------------- ----- ------------ --------------- 3393 10 3.321309 1 O py 9 2.380717 1 O px 3394 44 1.704128 3 H s 38 -1.612509 2 H s 3395 21 -1.568486 1 O dxx 52 -1.462450 4 N s 3396 46 1.423815 3 H px 24 1.404987 1 O dyy 3397 41 1.306316 2 H py 22 -1.219241 1 O dxy 3398 3399 Vector 67 Occ=0.000000D+00 E= 3.918002D+00 3400 MO Center= -1.9D-02, 1.2D+00, 3.8D-04, r^2= 8.9D-01 3401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3402 ----- ------------ --------------- ----- ------------ --------------- 3403 52 1.542826 4 N s 83 1.192556 4 N fyzz 3404 77 -1.179556 4 N fxxz 76 0.954270 4 N fxxy 3405 78 -0.889405 4 N fxyy 81 -0.815307 4 N fyyy 3406 51 -0.716994 4 N s 10 -0.646116 1 O py 3407 24 -0.434184 1 O dyy 58 0.412187 4 N py 3408 3409 Vector 68 Occ=0.000000D+00 E= 4.139894D+00 3410 MO Center= 3.7D-02, 1.5D+00, -4.8D-02, r^2= 6.5D-01 3411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3412 ----- ------------ --------------- ----- ------------ --------------- 3413 82 2.238080 4 N fyyz 79 1.120996 4 N fxyz 3414 67 0.794495 4 N dyz 59 -0.708845 4 N pz 3415 84 -0.570843 4 N fzzz 73 -0.503492 4 N dyz 3416 86 -0.494294 5 H s 76 0.479453 4 N fxxy 3417 77 -0.453811 4 N fxxz 89 0.421334 5 H py 3418 3419 Vector 69 Occ=0.000000D+00 E= 4.143762D+00 3420 MO Center= 1.8D-02, 1.5D+00, 4.6D-02, r^2= 6.7D-01 3421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3422 ----- ------------ --------------- ----- ------------ --------------- 3423 78 2.080397 4 N fxyy 76 0.939002 4 N fxxy 3424 52 0.900756 4 N s 64 0.746469 4 N dxy 3425 57 -0.687463 4 N px 79 0.636049 4 N fxyz 3426 80 -0.529473 4 N fxzz 70 -0.498774 4 N dxy 3427 51 -0.495928 4 N s 75 -0.492737 4 N fxxx 3428 3429 Vector 70 Occ=0.000000D+00 E= 4.267704D+00 3430 MO Center= 7.3D-03, 1.4D+00, -4.2D-04, r^2= 7.1D-01 3431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3432 ----- ------------ --------------- ----- ------------ --------------- 3433 80 2.671089 4 N fxzz 75 -0.859615 4 N fxxx 3434 83 -0.463753 4 N fyzz 76 0.450543 4 N fxxy 3435 88 -0.338436 5 H px 96 0.303188 6 H pz 3436 102 -0.289530 7 H pz 77 -0.250448 4 N fxxz 3437 100 0.177167 7 H px 94 0.159569 6 H px 3438 3439 Vector 71 Occ=0.000000D+00 E= 4.366173D+00 3440 MO Center= -2.6D-02, 1.4D+00, 2.3D-02, r^2= 9.2D-01 3441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3442 ----- ------------ --------------- ----- ------------ --------------- 3443 59 2.648325 4 N pz 57 2.546386 4 N px 3444 52 -2.283892 4 N s 82 -1.621770 4 N fyyz 3445 78 -1.595066 4 N fxyy 84 -1.468733 4 N fzzz 3446 80 -1.455471 4 N fxzz 75 -1.341172 4 N fxxx 3447 77 -1.270606 4 N fxxz 51 1.205489 4 N s 3448 3449 Vector 72 Occ=0.000000D+00 E= 4.368655D+00 3450 MO Center= 9.5D-02, 1.4D+00, -1.9D-02, r^2= 9.1D-01 3451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3452 ----- ------------ --------------- ----- ------------ --------------- 3453 57 -2.597916 4 N px 59 2.589396 4 N pz 3454 52 2.433045 4 N s 77 -1.577543 4 N fxxz 3455 75 1.495558 4 N fxxx 84 -1.395453 4 N fzzz 3456 78 1.369092 4 N fxyy 80 1.337882 4 N fxzz 3457 82 -1.329535 4 N fyyz 51 -1.282180 4 N s 3458 3459 Vector 73 Occ=0.000000D+00 E= 4.393632D+00 3460 MO Center= -2.9D-02, 1.8D+00, -1.9D-03, r^2= 8.0D-01 3461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3462 ----- ------------ --------------- ----- ------------ --------------- 3463 52 19.848199 4 N s 51 -10.413558 4 N s 3464 72 -5.635156 4 N dyy 69 -5.320163 4 N dxx 3465 74 -5.316485 4 N dzz 58 -2.850163 4 N py 3466 81 1.980212 4 N fyyy 83 1.548007 4 N fyzz 3467 76 1.496768 4 N fxxy 61 1.018880 4 N py 3468 3469 Vector 74 Occ=0.000000D+00 E= 4.459071D+00 3470 MO Center= -1.2D-02, 1.3D+00, 1.1D-02, r^2= 5.8D-01 3471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3472 ----- ------------ --------------- ----- ------------ --------------- 3473 82 1.499593 4 N fyyz 67 -1.328512 4 N dyz 3474 73 1.120429 4 N dyz 52 -0.762345 4 N s 3475 78 -0.727748 4 N fxyy 74 0.589470 4 N dzz 3476 65 -0.555956 4 N dxz 63 0.528869 4 N dxx 3477 59 -0.522131 4 N pz 64 0.494079 4 N dxy 3478 3479 Vector 75 Occ=0.000000D+00 E= 4.463644D+00 3480 MO Center= -4.4D-02, 1.3D+00, -2.0D-02, r^2= 6.0D-01 3481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3482 ----- ------------ --------------- ----- ------------ --------------- 3483 64 1.440717 4 N dxy 78 -1.273237 4 N fxyy 3484 70 -1.203197 4 N dxy 67 0.802213 4 N dyz 3485 65 -0.783113 4 N dxz 76 -0.753683 4 N fxxy 3486 79 -0.732924 4 N fxyz 73 -0.671253 4 N dyz 3487 71 0.634988 4 N dxz 82 -0.577948 4 N fyyz 3488 3489 Vector 76 Occ=0.000000D+00 E= 4.536319D+00 3490 MO Center= 1.3D-02, 8.6D-01, 4.0D-03, r^2= 1.1D+00 3491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3492 ----- ------------ --------------- ----- ------------ --------------- 3493 52 32.179698 4 N s 51 -16.791214 4 N s 3494 72 -8.797582 4 N dyy 69 -8.582318 4 N dxx 3495 74 -8.582684 4 N dzz 58 1.764071 4 N py 3496 4 -1.460744 1 O s 83 -1.306157 4 N fyzz 3497 76 -1.230742 4 N fxxy 53 1.133092 4 N s 3498 3499 Vector 77 Occ=0.000000D+00 E= 4.638934D+00 3500 MO Center= 5.2D-03, 1.3D+00, 6.0D-03, r^2= 8.5D-01 3501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3502 ----- ------------ --------------- ----- ------------ --------------- 3503 52 14.967352 4 N s 51 -7.693969 4 N s 3504 69 -4.385975 4 N dxx 74 -4.350469 4 N dzz 3505 72 -3.188902 4 N dyy 66 -1.296961 4 N dyy 3506 4 0.846235 1 O s 5 0.827447 1 O s 3507 39 -0.659186 2 H s 53 0.645611 4 N s 3508 3509 Vector 78 Occ=0.000000D+00 E= 4.769197D+00 3510 MO Center= 3.0D-02, 1.4D+00, -1.7D-02, r^2= 6.1D-01 3511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3512 ----- ------------ --------------- ----- ------------ --------------- 3513 59 0.999901 4 N pz 65 -0.993737 4 N dxz 3514 82 -0.861424 4 N fyyz 67 -0.829906 4 N dyz 3515 71 0.827652 4 N dxz 63 -0.775637 4 N dxx 3516 79 0.764228 4 N fxyz 68 0.701034 4 N dzz 3517 84 -0.692185 4 N fzzz 76 0.674509 4 N fxxy 3518 3519 Vector 79 Occ=0.000000D+00 E= 4.771245D+00 3520 MO Center= -1.4D-02, 1.4D+00, 1.3D-02, r^2= 6.4D-01 3521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3522 ----- ------------ --------------- ----- ------------ --------------- 3523 79 -1.331703 4 N fxyz 65 1.298324 4 N dxz 3524 71 -1.118060 4 N dxz 64 1.053387 4 N dxy 3525 57 -0.985694 4 N px 70 -0.780215 4 N dxy 3526 75 0.760739 4 N fxxx 67 -0.693126 4 N dyz 3527 80 0.615718 4 N fxzz 77 -0.597514 4 N fxxz 3528 3529 Vector 80 Occ=0.000000D+00 E= 5.006412D+00 3530 MO Center= 8.3D-02, -1.6D+00, 2.2D-05, r^2= 4.4D-01 3531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3532 ----- ------------ --------------- ----- ------------ --------------- 3533 31 3.474947 1 O fxyz 29 -1.065370 1 O fxxz 3534 34 0.339084 1 O fyyz 36 0.265171 1 O fzzz 3535 23 -0.045605 1 O dxz 25 0.032525 1 O dyz 3536 3537 Vector 81 Occ=0.000000D+00 E= 5.108784D+00 3538 MO Center= 3.7D-02, -1.5D+00, 1.1D-04, r^2= 4.9D-01 3539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3540 ----- ------------ --------------- ----- ------------ --------------- 3541 32 1.694251 1 O fxzz 28 1.450998 1 O fxxy 3542 35 -1.148954 1 O fyzz 30 -0.779442 1 O fxyy 3543 27 -0.451410 1 O fxxx 16 -0.248814 1 O dxy 3544 47 -0.190813 3 H py 5 0.183122 1 O s 3545 52 0.175104 4 N s 40 0.174227 2 H px 3546 3547 Vector 82 Occ=0.000000D+00 E= 5.255593D+00 3548 MO Center= -1.4D-02, -5.8D-01, -2.2D-02, r^2= 2.7D+00 3549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3550 ----- ------------ --------------- ----- ------------ --------------- 3551 34 1.807017 1 O fyyz 79 -1.282314 4 N fxyz 3552 29 1.266748 1 O fxxz 76 1.033393 4 N fxxy 3553 59 0.976875 4 N pz 83 -0.944084 4 N fyzz 3554 92 -0.943709 6 H s 86 0.871230 5 H s 3555 73 0.839581 4 N dyz 70 -0.751360 4 N dxy 3556 3557 Vector 83 Occ=0.000000D+00 E= 5.272976D+00 3558 MO Center= 8.0D-02, 1.2D+00, 1.5D-01, r^2= 1.9D+00 3559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3560 ----- ------------ --------------- ----- ------------ --------------- 3561 79 3.724724 4 N fxyz 71 2.508257 4 N dxz 3562 57 1.961603 4 N px 98 -1.697253 7 H s 3563 70 1.462554 4 N dxy 92 1.344029 6 H s 3564 97 -1.122192 7 H s 100 1.074940 7 H px 3565 91 0.900780 6 H s 29 0.826486 1 O fxxz 3566 3567 Vector 84 Occ=0.000000D+00 E= 5.276731D+00 3568 MO Center= 3.3D-02, 7.5D-01, -1.3D-01, r^2= 2.7D+00 3569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3570 ----- ------------ --------------- ----- ------------ --------------- 3571 59 1.872133 4 N pz 83 -1.816429 4 N fyzz 3572 76 1.696579 4 N fxxy 86 1.639859 5 H s 3573 73 1.514841 4 N dyz 74 -1.141261 4 N dzz 3574 90 1.118334 5 H pz 69 1.101471 4 N dxx 3575 85 1.095280 5 H s 29 -0.958872 1 O fxxz 3576 3577 Vector 85 Occ=0.000000D+00 E= 5.311302D+00 3578 MO Center= 1.0D-02, -1.4D+00, 5.3D-03, r^2= 9.2D-01 3579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3580 ----- ------------ --------------- ----- ------------ --------------- 3581 34 1.896654 1 O fyyz 29 -1.680434 1 O fxxz 3582 31 -1.412622 1 O fxyz 79 0.795736 4 N fxyz 3583 71 0.527941 4 N dxz 57 0.477576 4 N px 3584 92 0.391182 6 H s 19 0.373957 1 O dyz 3585 70 0.370046 4 N dxy 98 -0.306642 7 H s 3586 3587 Vector 86 Occ=0.000000D+00 E= 5.350613D+00 3588 MO Center= 6.8D-02, -1.5D+00, -9.2D-04, r^2= 7.3D-01 3589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3590 ----- ------------ --------------- ----- ------------ --------------- 3591 30 2.295367 1 O fxyy 35 -0.985464 1 O fyzz 3592 28 0.887338 1 O fxxy 32 -0.677795 1 O fxzz 3593 79 -0.400065 4 N fxyz 27 -0.386260 1 O fxxx 3594 38 -0.355742 2 H s 33 0.309158 1 O fyyy 3595 40 -0.309287 2 H px 46 0.288219 3 H px 3596 3597 Vector 87 Occ=0.000000D+00 E= 5.599150D+00 3598 MO Center= 8.9D-02, -1.6D+00, 8.5D-04, r^2= 6.8D-01 3599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3600 ----- ------------ --------------- ----- ------------ --------------- 3601 11 2.610429 1 O pz 36 -2.161028 1 O fzzz 3602 29 -1.660699 1 O fxxz 34 -1.470970 1 O fyyz 3603 8 0.653569 1 O pz 14 -0.550567 1 O pz 3604 31 0.228065 1 O fxyz 52 0.200227 4 N s 3605 17 -0.143777 1 O dxz 98 -0.135782 7 H s 3606 3607 Vector 88 Occ=0.000000D+00 E= 5.609263D+00 3608 MO Center= 5.6D-02, -1.4D+00, -2.2D-03, r^2= 1.3D+00 3609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3610 ----- ------------ --------------- ----- ------------ --------------- 3611 52 3.400710 4 N s 4 -2.627411 1 O s 3612 9 -2.348981 1 O px 32 1.966007 1 O fxzz 3613 27 1.717576 1 O fxxx 30 1.709194 1 O fxyy 3614 51 -1.506218 4 N s 3 1.340871 1 O s 3615 10 1.104220 1 O py 35 -0.932755 1 O fyzz 3616 3617 Vector 89 Occ=0.000000D+00 E= 5.670072D+00 3618 MO Center= 3.0D-02, 1.2D+00, 8.8D-04, r^2= 1.8D+00 3619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3620 ----- ------------ --------------- ----- ------------ --------------- 3621 52 14.647525 4 N s 51 -6.455696 4 N s 3622 72 -3.191533 4 N dyy 77 2.617228 4 N fxxz 3623 69 -2.143598 4 N dxx 74 -2.130538 4 N dzz 3624 83 1.317073 4 N fyzz 98 -1.284871 7 H s 3625 76 1.247902 4 N fxxy 86 -1.249588 5 H s 3626 3627 Vector 90 Occ=0.000000D+00 E= 5.745272D+00 3628 MO Center= 6.8D-02, -1.6D+00, -9.5D-04, r^2= 9.3D-01 3629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3630 ----- ------------ --------------- ----- ------------ --------------- 3631 4 3.563802 1 O s 52 -3.283717 4 N s 3632 10 3.076116 1 O py 35 -2.510133 1 O fyzz 3633 3 -1.815809 1 O s 28 -1.797728 1 O fxxy 3634 33 -1.619679 1 O fyyy 51 1.550850 4 N s 3635 9 1.431566 1 O px 32 -1.164774 1 O fxzz 3636 3637 Vector 91 Occ=0.000000D+00 E= 5.968759D+00 3638 MO Center= -1.3D-01, -1.5D+00, -6.8D-04, r^2= 7.5D-01 3639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3640 ----- ------------ --------------- ----- ------------ --------------- 3641 52 4.309680 4 N s 4 -3.067659 1 O s 3642 51 -2.081461 4 N s 3 1.552190 1 O s 3643 72 -1.198641 4 N dyy 24 1.151990 1 O dyy 3644 9 0.904799 1 O px 32 -0.871999 1 O fxzz 3645 30 -0.841361 1 O fxyy 69 -0.836799 4 N dxx 3646 3647 Vector 92 Occ=0.000000D+00 E= 6.163765D+00 3648 MO Center= 1.6D-02, -1.3D+00, -3.3D-04, r^2= 7.2D-01 3649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3650 ----- ------------ --------------- ----- ------------ --------------- 3651 52 4.730577 4 N s 4 4.497225 1 O s 3652 51 -2.318365 4 N s 3 -2.058341 1 O s 3653 72 -1.369815 4 N dyy 69 -0.938840 4 N dxx 3654 74 -0.921173 4 N dzz 33 0.884789 1 O fyyy 3655 20 -0.861205 1 O dzz 28 -0.849663 1 O fxxy 3656 3657 Vector 93 Occ=0.000000D+00 E= 6.217380D+00 3658 MO Center= 7.5D-02, -1.6D+00, 8.1D-05, r^2= 3.5D-01 3659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3660 ----- ------------ --------------- ----- ------------ --------------- 3661 17 1.697740 1 O dxz 19 -1.071661 1 O dyz 3662 23 -1.041332 1 O dxz 25 0.649120 1 O dyz 3663 36 -0.365028 1 O fzzz 11 0.315171 1 O pz 3664 31 0.202342 1 O fxyz 48 -0.195641 3 H pz 3665 34 0.180069 1 O fyyz 42 -0.179135 2 H pz 3666 3667 Vector 94 Occ=0.000000D+00 E= 6.271563D+00 3668 MO Center= 1.0D-01, -1.6D+00, -1.9D-04, r^2= 3.6D-01 3669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3670 ----- ------------ --------------- ----- ------------ --------------- 3671 19 1.690251 1 O dyz 25 -1.121049 1 O dyz 3672 17 1.066015 1 O dxz 23 -0.714316 1 O dxz 3673 4 -0.653231 1 O s 29 0.539603 1 O fxxz 3674 34 -0.531509 1 O fyyz 31 0.428759 1 O fxyz 3675 3 0.343444 1 O s 42 0.229684 2 H pz 3676 3677 Vector 95 Occ=0.000000D+00 E= 6.278921D+00 3678 MO Center= 1.1D-01, -1.5D+00, 8.6D-04, r^2= 7.7D-01 3679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3680 ----- ------------ --------------- ----- ------------ --------------- 3681 4 36.276038 1 O s 3 -19.108974 1 O s 3682 21 -10.005259 1 O dxx 24 -9.803564 1 O dyy 3683 26 -9.835258 1 O dzz 52 1.980040 4 N s 3684 5 1.281048 1 O s 51 -0.996148 4 N s 3685 39 -0.911791 2 H s 18 -0.735247 1 O dyy 3686 3687 Vector 96 Occ=0.000000D+00 E= 6.352047D+00 3688 MO Center= 9.0D-02, -1.6D+00, 3.1D-04, r^2= 4.3D-01 3689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3690 ----- ------------ --------------- ----- ------------ --------------- 3691 4 11.225210 1 O s 3 -5.859333 1 O s 3692 26 -3.411286 1 O dzz 24 -2.963061 1 O dyy 3693 21 -2.450647 1 O dxx 16 1.585192 1 O dxy 3694 22 -1.113554 1 O dxy 5 0.953373 1 O s 3695 15 -0.781622 1 O dxx 9 -0.713320 1 O px 3696 3697 Vector 97 Occ=0.000000D+00 E= 6.816737D+00 3698 MO Center= 5.6D-02, -1.6D+00, -2.1D-04, r^2= 6.6D-01 3699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3700 ----- ------------ --------------- ----- ------------ --------------- 3701 28 2.122331 1 O fxxy 9 1.813284 1 O px 3702 24 -1.802212 1 O dyy 21 -1.755066 1 O dxx 3703 4 1.636058 1 O s 52 -1.602005 4 N s 3704 44 1.515201 3 H s 32 -1.263084 1 O fxzz 3705 38 1.260220 2 H s 3 -1.225908 1 O s 3706 3707 Vector 98 Occ=0.000000D+00 E= 6.998788D+00 3708 MO Center= 4.0D-02, -1.5D+00, 6.7D-05, r^2= 6.4D-01 3709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3710 ----- ------------ --------------- ----- ------------ --------------- 3711 10 2.631025 1 O py 24 1.867684 1 O dyy 3712 35 -1.857210 1 O fyzz 38 -1.645038 2 H s 3713 21 -1.401441 1 O dxx 9 1.339955 1 O px 3714 22 -1.183074 1 O dxy 44 1.067832 3 H s 3715 30 -0.989828 1 O fxyy 32 -0.983237 1 O fxzz 3716 3717 Vector 99 Occ=0.000000D+00 E= 1.171356D+01 3718 MO Center= 3.5D-03, 1.4D+00, -2.0D-04, r^2= 4.3D-01 3719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3720 ----- ------------ --------------- ----- ------------ --------------- 3721 52 20.503811 4 N s 72 -5.707274 4 N dyy 3722 69 -5.563504 4 N dxx 74 -5.556972 4 N dzz 3723 66 -3.238465 4 N dyy 63 -3.216599 4 N dxx 3724 68 -3.215966 4 N dzz 51 -3.106671 4 N s 3725 50 -1.751579 4 N s 53 0.855012 4 N s 3726 3727 Vector 100 Occ=0.000000D+00 E= 1.634020D+01 3728 MO Center= 7.3D-02, -1.6D+00, 7.3D-05, r^2= 3.1D-01 3729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3730 ----- ------------ --------------- ----- ------------ --------------- 3731 4 14.709724 1 O s 26 -4.334494 1 O dzz 3732 21 -4.266053 1 O dxx 24 -4.264028 1 O dyy 3733 15 -3.193611 1 O dxx 18 -3.195290 1 O dyy 3734 20 -3.186690 1 O dzz 2 -1.849042 1 O s 3735 5 0.939374 1 O s 52 0.680254 4 N s 3736 3737 Vector 101 Occ=0.000000D+00 E= 5.122610D+01 3738 MO Center= 4.5D-03, 1.4D+00, -2.4D-04, r^2= 1.0D-01 3739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3740 ----- ------------ --------------- ----- ------------ --------------- 3741 51 8.527185 4 N s 50 -4.004925 4 N s 3742 63 -2.615520 4 N dxx 66 -2.622376 4 N dyy 3743 68 -2.615421 4 N dzz 49 1.687892 4 N s 3744 52 -1.572055 4 N s 53 0.986270 4 N s 3745 4 0.218090 1 O s 72 -0.140003 4 N dyy 3746 3747 Vector 102 Occ=0.000000D+00 E= 7.124853D+01 3748 MO Center= 7.4D-02, -1.6D+00, 5.0D-05, r^2= 7.5D-02 3749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3750 ----- ------------ --------------- ----- ------------ --------------- 3751 3 10.379188 1 O s 4 -4.638438 1 O s 3752 2 -4.141186 1 O s 15 -2.654284 1 O dxx 3753 18 -2.655615 1 O dyy 20 -2.650880 1 O dzz 3754 1 1.705665 1 O s 5 0.943741 1 O s 3755 21 0.628918 1 O dxx 24 0.629908 1 O dyy 3756 3757 3758 center of mass 3759 -------------- 3760 x = 0.03372255 y = -0.15154063 z = -0.00007119 3761 3762 moments of inertia (a.u.) 3763 ------------------ 3764 290.684534368251 -0.000000000000 -0.000000000000 3765 -0.000000000000 12.365155545698 -0.000000000000 3766 -0.000000000000 -0.000000000000 293.455941489252 3767 3768 Multipole analysis of the density 3769 --------------------------------- 3770 3771 L x y z total alpha beta nuclear 3772 - - - - ----- ----- ---- ------- 3773 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 3774 3775 1 1 0 0 -0.521076 -0.260538 -0.260538 0.000000 3776 1 0 1 0 1.409845 0.704922 0.704922 0.000000 3777 1 0 0 1 0.000641 0.000320 0.000320 0.000000 3778 3779 2 2 0 0 -8.916512 -8.153928 -8.153928 7.391345 3780 2 1 1 0 2.485848 -0.244281 -0.244281 2.974411 3781 2 1 0 1 0.003007 0.001578 0.001578 -0.000149 3782 2 0 2 0 -9.635270 -88.286756 -88.286756 166.938243 3783 2 0 1 1 0.007733 -0.001428 -0.001428 0.010589 3784 2 0 0 2 -10.294103 -7.526866 -7.526866 4.759629 3785 3786 3787 General Information 3788 ------------------- 3789 SCF calculation type: DFT 3790 Wavefunction type: closed shell. 3791 No. of atoms : 7 3792 No. of electrons : 20 3793 Alpha electrons : 10 3794 Beta electrons : 10 3795 Charge : 0 3796 Spin multiplicity: 1 3797 Use of symmetry is: off; symmetry adaption is: off 3798 Maximum number of iterations: 99 3799 This is a Direct SCF calculation. 3800 AO basis - number of functions: 102 3801 number of shells: 42 3802 Convergence on energy requested: 1.00D-07 3803 Convergence on density requested: 1.00D-05 3804 Convergence on gradient requested: 5.00D-04 3805 3806 XC Information 3807 -------------- 3808 S12g Method XC Functional 3809 Slater Exchange Functional 1.038 local 3810 S12g(GGA-part) Exchange Functional 1.000 non-local 3811 Perdew 1991 LDA Correlation Functional 1.000 local 3812 PerdewBurkeErnz. Correlation Functional 1.000 non-local 3813 3814 Grid Information 3815 ---------------- 3816 Grid used for XC integration: fine 3817 Radial quadrature: Mura-Knowles 3818 Angular quadrature: Lebedev. 3819 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3820 --- ---------- --------- --------- --------- 3821 O 0.60 70 12.0 590 3822 H 0.35 60 13.0 590 3823 N 0.65 70 12.0 590 3824 Grid pruning is: on 3825 Number of quadrature shells: 440 3826 Spatial weights used: Erf1 3827 3828 Convergence Information 3829 ----------------------- 3830 Convergence aids based upon iterative change in 3831 total energy or number of iterations. 3832 Levelshifting, if invoked, occurs when the 3833 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3834 DIIS, if invoked, will attempt to extrapolate 3835 using up to (NFOCK): 10 stored Fock matrices. 3836 3837 Damping( 0%) Levelshifting(0.5) DIIS 3838 --------------- ------------------- --------------- 3839 dE on: start ASAP start 3840 dE off: 2 iters 99 iters 99 iters 3841 3842 3843 Screening Tolerance Information 3844 ------------------------------- 3845 Density screening/tol_rho: 1.00D-11 3846 AO Gaussian exp screening on grid/accAOfunc: 16 3847 CD Gaussian exp screening on grid/accCDfunc: 20 3848 XC Gaussian exp screening on grid/accXCfunc: 20 3849 Schwarz screening/accCoul: 1.00D-12 3850 3851 3852 3853 NWChem DFT Gradient Module 3854 -------------------------- 3855 3856 3857 (CAM-)S12g/(CAM-)S12h gradients/frequencies 3858 3859 3860 3861 charge = 0.00 3862 wavefunction = closed shell 3863 3864 3865 3866 DFT ENERGY GRADIENTS 3867 3868 atom coordinates gradient 3869 x y z x y z 3870 1 O 0.141319 -2.976145 0.000084 0.003733 -0.000835 -0.000035 3871 2 H 0.011838 -1.127597 0.001434 0.000679 0.001879 0.000040 3872 3 H -1.598561 -3.538432 -0.003797 -0.004037 -0.001384 0.000007 3873 4 N 0.008715 2.633475 -0.000455 -0.000436 0.000340 -0.000147 3874 5 H 0.185990 3.340843 -1.778914 0.000016 -0.000047 -0.000245 3875 6 H -1.415122 3.608854 0.846494 -0.000406 0.000361 0.000170 3876 7 H 1.624298 3.091170 0.937296 0.000419 -0.000327 0.000210 3877 3878 ---------------------------------------- 3879 | Time | 1-e(secs) | 2-e(secs) | 3880 ---------------------------------------- 3881 | CPU | 0.01 | 3.11 | 3882 ---------------------------------------- 3883 | WALL | 0.01 | 3.28 | 3884 ---------------------------------------- 3885 3886 Task times cpu: 17.3s wall: 18.7s 3887 3888 3889 NWChem Input Module 3890 ------------------- 3891 3892 3893 3894 Scaling coordinates for geometry "geometry" by 1.889725989 3895 (inverse scale = 0.529177249) 3896 3897 C3V symmetry detected 3898 3899 ------ 3900 auto-z 3901 ------ 3902 Looking for out-of-plane bends 3903 no constraints, skipping 0.0000000000000000 3904 no constraints, skipping 0.0000000000000000 3905 3906 3907 Geometry "geometry" -> " " 3908 --------------------------------- 3909 3910 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3911 3912 No. Tag Charge X Y Z 3913 ---- ---------------- ---------- -------------- -------------- -------------- 3914 1 N 7.0000 0.00000000 0.00000000 -0.11403216 3915 2 H 1.0000 0.66196869 0.66196869 0.26607504 3916 3 H 1.0000 -0.90426604 0.24229736 0.26607504 3917 4 H 1.0000 0.24229736 -0.90426604 0.26607504 3918 3919 Atomic Mass 3920 ----------- 3921 3922 N 14.003070 3923 H 1.007825 3924 3925 3926 Effective nuclear repulsion energy (a.u.) 11.9775159069 3927 3928 Nuclear Dipole moment (a.u.) 3929 ---------------------------- 3930 X Y Z 3931 ---------------- ---------------- ---------------- 3932 -0.0000000000 -0.0000000000 -0.0000000000 3933 3934 Symmetry information 3935 -------------------- 3936 3937 Group name C3v 3938 Group number 17 3939 Group order 6 3940 No. of unique centers 2 3941 3942 Symmetry unique atoms 3943 3944 1 2 3945 3946 3947 3948 Z-matrix (autoz) 3949 -------- 3950 3951 Units are Angstrom for bonds and degrees for angles 3952 3953 Type Name I J K L M Value 3954 ----------- -------- ----- ----- ----- ----- ----- ---------- 3955 1 Stretch 1 2 1.01039 3956 2 Stretch 1 3 1.01039 3957 3 Stretch 1 4 1.01039 3958 4 Bend 2 1 3 106.72101 3959 5 Bend 2 1 4 106.72101 3960 6 Bend 3 1 4 106.72101 3961 7 Torsion 2 1 3 4 -113.82384 3962 8 Torsion 2 1 4 3 113.82384 3963 9 Torsion 3 1 2 4 113.82384 3964 10 Torsion 2 4 1 3 -113.82384 3965 11 Torsion 3 2 1 4 -113.82384 3966 12 Torsion 2 3 1 4 113.82384 3967 3968 3969 XYZ format geometry 3970 ------------------- 3971 4 3972 geometry 3973 N 0.00000000 0.00000000 -0.11403216 3974 H 0.66196869 0.66196869 0.26607504 3975 H -0.90426604 0.24229736 0.26607504 3976 H 0.24229736 -0.90426604 0.26607504 3977 3978 ============================================================================== 3979 internuclear distances 3980 ------------------------------------------------------------------------------ 3981 center one | center two | atomic units | angstroms 3982 ------------------------------------------------------------------------------ 3983 2 H | 1 N | 1.90936 | 1.01039 3984 3 H | 1 N | 1.90936 | 1.01039 3985 4 H | 1 N | 1.90936 | 1.01039 3986 ------------------------------------------------------------------------------ 3987 number of included internuclear distances: 3 3988 ============================================================================== 3989 3990 3991 3992 ============================================================================== 3993 internuclear angles 3994 ------------------------------------------------------------------------------ 3995 center 1 | center 2 | center 3 | degrees 3996 ------------------------------------------------------------------------------ 3997 2 H | 1 N | 3 H | 106.72 3998 2 H | 1 N | 4 H | 106.72 3999 3 H | 1 N | 4 H | 106.72 4000 ------------------------------------------------------------------------------ 4001 number of included internuclear angles: 3 4002 ============================================================================== 4003 4004 4005 4006 4007 NWChem DFT Module 4008 ----------------- 4009 4010 4011 (CAM-)S12g/(CAM-)S12h gradients/frequencies 4012 4013 4014 4015 4016 Summary of "ao basis" -> "ao basis" (cartesian) 4017 ------------------------------------------------------------------------------ 4018 Tag Description Shells Functions and Types 4019 ---------------- ------------------------------ ------ --------------------- 4020 N def2-tzvp 11 36 5s3p2d1f 4021 H def2-tzvp 4 6 3s1p 4022 4023 4024 Symmetry analysis of basis 4025 -------------------------- 4026 4027 a1 20 4028 a2 2 4029 e 32 4030 4031 Caching 1-el integrals 4032 Rotation of axis 4033 4034 General Information 4035 ------------------- 4036 SCF calculation type: DFT 4037 Wavefunction type: closed shell. 4038 No. of atoms : 4 4039 No. of electrons : 10 4040 Alpha electrons : 5 4041 Beta electrons : 5 4042 Charge : 0 4043 Spin multiplicity: 1 4044 Use of symmetry is: on ; symmetry adaption is: on 4045 Maximum number of iterations: 99 4046 This is a Direct SCF calculation. 4047 AO basis - number of functions: 54 4048 number of shells: 23 4049 Convergence on energy requested: 1.00D-07 4050 Convergence on density requested: 1.00D-05 4051 Convergence on gradient requested: 5.00D-04 4052 4053 XC Information 4054 -------------- 4055 S12h Method XC Functional 4056 Hartree-Fock (Exact) Exchange 0.250 4057 Slater Exchange Functional 0.769 local 4058 S12h(GGA-part) Exchange Functional 0.750 non-local 4059 Perdew 1991 LDA Correlation Functional 1.000 local 4060 PerdewBurkeErnz. Correlation Functional 1.000 non-local 4061 4062 Grid Information 4063 ---------------- 4064 Grid used for XC integration: fine 4065 Radial quadrature: Mura-Knowles 4066 Angular quadrature: Lebedev. 4067 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4068 --- ---------- --------- --------- --------- 4069 N 0.65 70 8.0 590 4070 H 0.35 60 10.0 590 4071 Grid pruning is: on 4072 Number of quadrature shells: 130 4073 Spatial weights used: Erf1 4074 4075 Convergence Information 4076 ----------------------- 4077 Convergence aids based upon iterative change in 4078 total energy or number of iterations. 4079 Levelshifting, if invoked, occurs when the 4080 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4081 DIIS, if invoked, will attempt to extrapolate 4082 using up to (NFOCK): 10 stored Fock matrices. 4083 4084 Damping( 0%) Levelshifting(0.5) DIIS 4085 --------------- ------------------- --------------- 4086 dE on: start ASAP start 4087 dE off: 2 iters 99 iters 99 iters 4088 4089 4090 Screening Tolerance Information 4091 ------------------------------- 4092 Density screening/tol_rho: 1.00D-11 4093 AO Gaussian exp screening on grid/accAOfunc: 16 4094 CD Gaussian exp screening on grid/accCDfunc: 20 4095 XC Gaussian exp screening on grid/accXCfunc: 20 4096 Schwarz screening/accCoul: 1.00D-12 4097 4098 Dispersion Parameters 4099 --------------------- 4100 4101 DFT-D3 Model 4102 s8 scale factor : 1.000000000000 4103 sr6 scale factor : 0.377058160000 4104 sr8 scale factor : 1.077352220000 4105 vdW contrib : 1.000000000000 4106 4107 4108 DFT-D3 Model 4109 s8 scale factor : -0.000018401295 4110 sr6 scale factor : 4111 4112 !! nbf/nmo/basis-name mismatch 4113 nbf= 54 nbf_file= 102 4114 nmo= 54 nmo_file= 102 4115 basis="ao basis" basis_file="ao basis" 4116 4117 Either an incorrect movecs file was specified, or linear dependence has changed, 4118 or the basis name was changed. 4119 4120 Loading old vectors from job with title : 4121 4122(CAM-)S12g/(CAM-)S12h gradients/frequencies 4123 4124 4125 Load of old vectors failed. Forcing atomic density guess 4126 4127 4128 Superposition of Atomic Density Guess 4129 ------------------------------------- 4130 4131 Sum of atomic energies: -55.81097942 4132 4133 Non-variational initial energy 4134 ------------------------------ 4135 4136 Total energy = -56.228102 4137 1-e energy = -98.244775 4138 2-e energy = 30.039157 4139 HOMO = -0.383258 4140 LUMO = 0.062069 4141 4142 4143 Symmetry analysis of molecular orbitals - initial 4144 ------------------------------------------------- 4145 4146 Numbering of irreducible representations: 4147 4148 1 a1 2 a2 3 e 4149 4150 Orbital symmetries: 4151 4152 1 a1 2 a1 3 e 4 e 5 a1 4153 6 a1 7 e 8 e 9 e 10 e 4154 11 a1 12 a1 13 e 14 e 15 a1 4155 4156 Time after variat. SCF: 49.5 4157 Time prior to 1st pass: 49.5 4158 4159 Grid_pts file = ./dft_s12gh_dat.gridpts.0 4160 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4161 Max. records in memory = 15 Max. recs in file = 506625431 4162 4163 Grid integrated density: 10.000000187955 4164 Requested integration accuracy: 0.10E-13 4165 4166 Memory utilization after 1st SCF pass: 4167 Heap Space remaining (MW): 125.13 125131164 4168 Stack Space remaining (MW): 208.70 208704100 4169 4170 convergence iter energy DeltaE RMS-Dens Diis-err time 4171 ---------------- ----- ----------------- --------- --------- --------- ------ 4172 d= 0,ls=0.0,diis 1 -56.5495661708 -6.85D+01 8.63D-03 3.44D-01 49.7 4173 Grid integrated density: 10.000000231361 4174 Requested integration accuracy: 0.10E-13 4175 d= 0,ls=0.0,diis 2 -56.5532716045 -3.71D-03 4.21D-03 2.08D-01 49.9 4176 Grid integrated density: 10.000000201139 4177 Requested integration accuracy: 0.10E-13 4178 d= 0,ls=0.0,diis 3 -56.5719842963 -1.87D-02 1.22D-03 2.54D-02 50.2 4179 Grid integrated density: 10.000000209685 4180 Requested integration accuracy: 0.10E-13 4181 d= 0,ls=0.0,diis 4 -56.5744982074 -2.51D-03 1.39D-04 1.73D-04 50.4 4182 Grid integrated density: 10.000000209308 4183 Requested integration accuracy: 0.10E-13 4184 d= 0,ls=0.0,diis 5 -56.5745156439 -1.74D-05 1.01D-05 2.62D-07 50.6 4185 Grid integrated density: 10.000000209299 4186 Requested integration accuracy: 0.10E-13 4187 d= 0,ls=0.0,diis 6 -56.5745156776 -3.36D-08 2.23D-06 1.02D-08 50.8 4188 4189 4190 Total DFT energy = -56.574515677567 4191 One electron energy = -99.740034463608 4192 Coulomb energy = 39.217857674110 4193 Exchange-Corr. energy = -8.029836393704 4194 Nuclear repulsion energy = 11.977515906929 4195 4196 Dispersion correction = -0.000018401295 4197 4198 Numeric. integr. density = 10.000000209299 4199 4200 Total iterative time = 1.4s 4201 4202 4203 4204 Occupations of the irreducible representations 4205 ---------------------------------------------- 4206 4207 irrep alpha beta 4208 -------- -------- -------- 4209 a1 3.0 3.0 4210 a2 0.0 0.0 4211 e 2.0 2.0 4212 4213 4214 DFT Final Molecular Orbital Analysis 4215 ------------------------------------ 4216 4217 Vector 1 Occ=2.000000D+00 E=-1.436820D+01 Symmetry=a1 4218 MO Center= -7.7D-18, 5.5D-19, -1.1D-01, r^2= 2.0D-02 4219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4220 ----- ------------ --------------- ----- ------------ --------------- 4221 2 0.622559 1 N s 1 0.449892 1 N s 4222 4 -0.094187 1 N s 3 0.082291 1 N s 4223 4224 Vector 2 Occ=2.000000D+00 E=-8.800483D-01 Symmetry=a1 4225 MO Center= -3.9D-15, 2.1D-15, 8.3D-02, r^2= 6.9D-01 4226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4227 ----- ------------ --------------- ----- ------------ --------------- 4228 4 0.489666 1 N s 3 0.246390 1 N s 4229 2 -0.207175 1 N s 5 0.124761 1 N s 4230 1 -0.094696 1 N s 37 0.090898 2 H s 4231 43 0.090898 3 H s 49 0.090898 4 H s 4232 38 0.083941 2 H s 44 0.083941 3 H s 4233 4234 Vector 3 Occ=2.000000D+00 E=-4.760735D-01 Symmetry=e 4235 MO Center= 1.8D-01, 2.6D-02, 5.5D-02, r^2= 9.6D-01 4236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4237 ----- ------------ --------------- ----- ------------ --------------- 4238 7 0.308953 1 N py 38 0.224267 2 H s 4239 10 0.220650 1 N py 50 -0.176717 4 H s 4240 37 0.164925 2 H s 6 0.154756 1 N px 4241 49 -0.129957 4 H s 13 0.123154 1 N py 4242 9 0.110525 1 N px 39 0.076263 2 H s 4243 4244 Vector 4 Occ=2.000000D+00 E=-4.760735D-01 Symmetry=e 4245 MO Center= -1.8D-01, -2.6D-02, 5.5D-02, r^2= 9.6D-01 4246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4247 ----- ------------ --------------- ----- ------------ --------------- 4248 6 0.308953 1 N px 44 -0.231508 3 H s 4249 9 0.220650 1 N px 43 -0.170250 3 H s 4250 50 0.156933 4 H s 7 -0.154756 1 N py 4251 12 0.123154 1 N px 49 0.115408 4 H s 4252 10 -0.110525 1 N py 45 -0.078726 3 H s 4253 4254 Vector 5 Occ=2.000000D+00 E=-2.802121D-01 Symmetry=a1 4255 MO Center= 1.4D-16, 1.8D-16, -2.6D-01, r^2= 9.3D-01 4256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4257 ----- ------------ --------------- ----- ------------ --------------- 4258 8 0.399769 1 N pz 14 0.348256 1 N pz 4259 11 0.319467 1 N pz 4 -0.157324 1 N s 4260 5 -0.133939 1 N s 3 -0.129446 1 N s 4261 2 0.072646 1 N s 38 0.047693 2 H s 4262 44 0.047693 3 H s 50 0.047693 4 H s 4263 4264 Vector 6 Occ=0.000000D+00 E= 3.505239D-02 Symmetry=a1 4265 MO Center= -6.3D-16, -6.7D-16, 4.5D-01, r^2= 4.6D+00 4266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4267 ----- ------------ --------------- ----- ------------ --------------- 4268 5 2.272921 1 N s 39 -1.046560 2 H s 4269 45 -1.046560 3 H s 51 -1.046560 4 H s 4270 4 0.526282 1 N s 14 0.438904 1 N pz 4271 21 -0.223672 1 N dxx 24 -0.223672 1 N dyy 4272 26 -0.205451 1 N dzz 3 -0.136033 1 N s 4273 4274 Vector 7 Occ=0.000000D+00 E= 1.190508D-01 Symmetry=e 4275 MO Center= 1.2D-01, -7.1D-01, 4.7D-01, r^2= 4.3D+00 4276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4277 ----- ------------ --------------- ----- ------------ --------------- 4278 51 2.256308 4 H s 45 -1.225595 3 H s 4279 39 -1.030713 2 H s 13 0.956480 1 N py 4280 12 -0.308102 1 N px 7 0.238967 1 N py 4281 50 -0.158374 4 H s 44 0.086027 3 H s 4282 6 -0.076976 1 N px 38 0.072348 2 H s 4283 4284 Vector 8 Occ=0.000000D+00 E= 1.190508D-01 Symmetry=e 4285 MO Center= -1.2D-01, 7.1D-01, 4.7D-01, r^2= 4.3D+00 4286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4287 ----- ------------ --------------- ----- ------------ --------------- 4288 39 2.010277 2 H s 45 -1.897762 3 H s 4289 12 -0.956480 1 N px 13 -0.308102 1 N py 4290 6 -0.238967 1 N px 38 -0.141105 2 H s 4291 44 0.133207 3 H s 51 -0.112515 4 H s 4292 22 0.094845 1 N dxy 7 -0.076976 1 N py 4293 4294 Vector 9 Occ=0.000000D+00 E= 3.084267D-01 Symmetry=e 4295 MO Center= 1.4D-02, 2.3D-01, -2.6D-01, r^2= 2.8D+00 4296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4297 ----- ------------ --------------- ----- ------------ --------------- 4298 13 1.556467 1 N py 50 1.489963 4 H s 4299 44 -0.956869 3 H s 12 -0.703599 1 N px 4300 38 -0.533094 2 H s 25 0.255190 1 N dyz 4301 10 0.150488 1 N py 53 0.121803 4 H py 4302 23 -0.115359 1 N dxz 21 0.114422 1 N dxx 4303 4304 Vector 10 Occ=0.000000D+00 E= 3.084267D-01 Symmetry=e 4305 MO Center= -1.4D-02, -2.3D-01, -2.6D-01, r^2= 2.8D+00 4306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4307 ----- ------------ --------------- ----- ------------ --------------- 4308 12 1.556467 1 N px 38 -1.412679 2 H s 4309 44 1.168013 3 H s 13 0.703599 1 N py 4310 23 0.255190 1 N dxz 50 0.244666 4 H s 4311 22 0.228845 1 N dxy 9 0.150488 1 N px 4312 25 0.115359 1 N dyz 37 -0.107241 2 H s 4313 4314 Vector 11 Occ=0.000000D+00 E= 3.410829D-01 Symmetry=a1 4315 MO Center= 1.7D-15, -4.1D-15, -4.8D-01, r^2= 2.9D+00 4316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4317 ----- ------------ --------------- ----- ------------ --------------- 4318 14 1.409055 1 N pz 11 -1.020209 1 N pz 4319 3 0.554292 1 N s 5 -0.432607 1 N s 4320 21 0.360306 1 N dxx 24 0.360306 1 N dyy 4321 4 -0.353822 1 N s 26 0.332641 1 N dzz 4322 38 -0.302955 2 H s 44 -0.302955 3 H s 4323 4324 Vector 12 Occ=0.000000D+00 E= 4.508175D-01 Symmetry=a1 4325 MO Center= -5.4D-16, 4.0D-15, 4.7D-01, r^2= 3.8D+00 4326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4327 ----- ------------ --------------- ----- ------------ --------------- 4328 5 5.147101 1 N s 3 -1.457406 1 N s 4329 39 -1.443695 2 H s 45 -1.443695 3 H s 4330 51 -1.443695 4 H s 21 -0.970784 1 N dxx 4331 24 -0.970784 1 N dyy 26 -0.963422 1 N dzz 4332 14 0.955488 1 N pz 11 -0.722716 1 N pz 4333 4334 Vector 13 Occ=0.000000D+00 E= 5.020944D-01 Symmetry=a1 4335 MO Center= -3.8D-15, -1.3D-15, 3.3D-01, r^2= 2.4D+00 4336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4337 ----- ------------ --------------- ----- ------------ --------------- 4338 5 5.338818 1 N s 38 -1.411415 2 H s 4339 44 -1.411415 3 H s 50 -1.411415 4 H s 4340 14 1.084486 1 N pz 4 1.078790 1 N s 4341 3 -0.907911 1 N s 39 -0.684933 2 H s 4342 45 -0.684933 3 H s 51 -0.684933 4 H s 4343 4344 Vector 14 Occ=0.000000D+00 E= 5.185485D-01 Symmetry=e 4345 MO Center= -1.0D-01, 3.5D-01, 1.8D-01, r^2= 3.4D+00 4346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4347 ----- ------------ --------------- ----- ------------ --------------- 4348 45 2.146613 3 H s 39 -2.113838 2 H s 4349 12 2.073957 1 N px 9 -1.586652 1 N px 4350 44 -0.835220 3 H s 38 0.822467 2 H s 4351 13 0.526202 1 N py 10 -0.402563 1 N py 4352 6 -0.285773 1 N px 32 0.218662 1 N fxzz 4353 4354 Vector 15 Occ=0.000000D+00 E= 5.185485D-01 Symmetry=e 4355 MO Center= 1.0D-01, -3.5D-01, 1.8D-01, r^2= 3.4D+00 4356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4357 ----- ------------ --------------- ----- ------------ --------------- 4358 51 2.459773 4 H s 13 2.073957 1 N py 4359 10 -1.586652 1 N py 39 -1.258271 2 H s 4360 45 -1.201502 3 H s 50 -0.957066 4 H s 4361 12 -0.526202 1 N px 38 0.489577 2 H s 4362 44 0.467489 3 H s 9 0.402563 1 N px 4363 4364 Vector 16 Occ=0.000000D+00 E= 9.120727D-01 Symmetry=e 4365 MO Center= -1.4D-02, 2.6D-03, -2.5D-02, r^2= 1.1D+00 4366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4367 ----- ------------ --------------- ----- ------------ --------------- 4368 23 0.939718 1 N dxz 22 -0.421929 1 N dxy 4369 21 0.402184 1 N dxx 24 -0.402184 1 N dyy 4370 25 -0.293065 1 N dyz 44 -0.193228 3 H s 4371 12 -0.173496 1 N px 48 -0.147177 3 H pz 4372 41 -0.125381 2 H py 52 0.121208 4 H px 4373 4374 Vector 17 Occ=0.000000D+00 E= 9.120727D-01 Symmetry=e 4375 MO Center= 1.4D-02, -2.6D-03, -2.5D-02, r^2= 1.1D+00 4376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4377 ----- ------------ --------------- ----- ------------ --------------- 4378 25 0.939718 1 N dyz 22 -0.804369 1 N dxy 4379 23 0.293065 1 N dxz 21 -0.210965 1 N dxx 4380 24 0.210965 1 N dyy 13 -0.173496 1 N py 4381 38 0.171256 2 H s 50 -0.163424 4 H s 4382 47 0.156290 3 H py 42 0.130442 2 H pz 4383 4384 Vector 18 Occ=0.000000D+00 E= 1.150031D+00 Symmetry=a1 4385 MO Center= 3.9D-16, 1.1D-16, -4.1D-03, r^2= 1.5D+00 4386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4387 ----- ------------ --------------- ----- ------------ --------------- 4388 5 2.865448 1 N s 38 -1.201766 2 H s 4389 44 -1.201766 3 H s 50 -1.201766 4 H s 4390 26 -1.127084 1 N dzz 14 0.901042 1 N pz 4391 4 0.491118 1 N s 21 0.476192 1 N dxx 4392 24 0.476192 1 N dyy 39 -0.311353 2 H s 4393 4394 Vector 19 Occ=0.000000D+00 E= 1.254105D+00 Symmetry=e 4395 MO Center= -7.2D-02, -7.4D-03, -4.7D-02, r^2= 2.2D+00 4396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4397 ----- ------------ --------------- ----- ------------ --------------- 4398 44 2.768339 3 H s 50 -1.824373 4 H s 4399 23 1.760705 1 N dxz 9 1.119378 1 N px 4400 21 -1.073087 1 N dxx 24 1.073087 1 N dyy 4401 38 -0.943966 2 H s 12 0.917513 1 N px 4402 25 -0.836208 1 N dyz 22 0.764034 1 N dxy 4403 4404 Vector 20 Occ=0.000000D+00 E= 1.254105D+00 Symmetry=e 4405 MO Center= 7.2D-02, 7.4D-03, -4.7D-02, r^2= 2.2D+00 4406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4407 ----- ------------ --------------- ----- ------------ --------------- 4408 38 2.651603 2 H s 22 -2.146173 1 N dxy 4409 50 -2.143300 4 H s 25 -1.760705 1 N dyz 4410 10 -1.119378 1 N py 13 -0.917513 1 N py 4411 23 -0.836208 1 N dxz 9 -0.531624 1 N px 4412 44 -0.508303 3 H s 12 -0.435753 1 N px 4413 4414 Vector 21 Occ=0.000000D+00 E= 1.614709D+00 Symmetry=a1 4415 MO Center= 3.5D-15, 6.0D-16, -1.2D-02, r^2= 1.9D+00 4416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4417 ----- ------------ --------------- ----- ------------ --------------- 4418 11 3.035785 1 N pz 21 1.221117 1 N dxx 4419 24 1.221117 1 N dyy 38 -1.178918 2 H s 4420 44 -1.178918 3 H s 50 -1.178918 4 H s 4421 5 -1.110853 1 N s 8 -0.989024 1 N pz 4422 14 -0.864901 1 N pz 3 0.842273 1 N s 4423 4424 Vector 22 Occ=0.000000D+00 E= 1.619394D+00 Symmetry=a2 4425 MO Center= 4.0D-19, -1.0D-16, 2.7D-01, r^2= 1.4D+00 4426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4427 ----- ------------ --------------- ----- ------------ --------------- 4428 47 0.593769 3 H py 52 -0.593769 4 H px 4429 40 0.434669 2 H px 41 -0.434669 2 H py 4430 46 0.159100 3 H px 53 -0.159100 4 H py 4431 4432 Vector 23 Occ=0.000000D+00 E= 1.643739D+00 Symmetry=a1 4433 MO Center= 2.4D-14, -1.1D-13, -3.2D-01, r^2= 2.1D+00 4434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4435 ----- ------------ --------------- ----- ------------ --------------- 4436 4 8.432167 1 N s 3 -4.380365 1 N s 4437 21 -3.831484 1 N dxx 24 -3.831484 1 N dyy 4438 26 -3.780090 1 N dzz 5 3.383034 1 N s 4439 38 0.907335 2 H s 44 0.907335 3 H s 4440 50 0.907335 4 H s 39 -0.748553 2 H s 4441 4442 Vector 24 Occ=0.000000D+00 E= 1.671996D+00 Symmetry=e 4443 MO Center= 1.4D-01, 7.8D-02, 1.6D-01, r^2= 1.8D+00 4444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4445 ----- ------------ --------------- ----- ------------ --------------- 4446 10 2.419344 1 N py 9 1.845330 1 N px 4447 38 -1.389611 2 H s 39 1.295836 2 H s 4448 13 -1.101588 1 N py 50 0.856785 4 H s 4449 12 -0.840225 1 N px 51 -0.798967 4 H s 4450 22 0.752827 1 N dxy 7 -0.680045 1 N py 4451 4452 Vector 25 Occ=0.000000D+00 E= 1.671996D+00 Symmetry=e 4453 MO Center= -1.4D-01, -7.8D-02, 1.6D-01, r^2= 1.8D+00 4454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4455 ----- ------------ --------------- ----- ------------ --------------- 4456 9 2.419344 1 N px 10 -1.845330 1 N py 4457 44 1.296958 3 H s 45 -1.209435 3 H s 4458 50 -1.109920 4 H s 12 -1.101588 1 N px 4459 51 1.035019 4 H s 13 0.840225 1 N py 4460 6 -0.680045 1 N px 23 0.615582 1 N dxz 4461 4462 Vector 26 Occ=0.000000D+00 E= 1.842525D+00 Symmetry=e 4463 MO Center= 1.4D-01, 1.7D-01, -4.1D-02, r^2= 1.7D+00 4464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4465 ----- ------------ --------------- ----- ------------ --------------- 4466 9 2.110637 1 N px 10 1.871843 1 N py 4467 38 -1.052469 2 H s 39 0.968208 2 H s 4468 42 0.696786 2 H pz 12 -0.691751 1 N px 4469 13 -0.613487 1 N py 44 0.580887 3 H s 4470 6 -0.555950 1 N px 45 -0.534381 3 H s 4471 4472 Vector 27 Occ=0.000000D+00 E= 1.842525D+00 Symmetry=e 4473 MO Center= -1.4D-01, -1.7D-01, -4.1D-02, r^2= 1.7D+00 4474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4475 ----- ------------ --------------- ----- ------------ --------------- 4476 10 2.110637 1 N py 9 -1.871843 1 N px 4477 50 0.943019 4 H s 44 -0.879912 3 H s 4478 51 -0.867520 4 H s 45 0.809465 3 H s 4479 13 -0.691751 1 N py 54 -0.624324 4 H pz 4480 12 0.613487 1 N px 48 0.582544 3 H pz 4481 4482 Vector 28 Occ=0.000000D+00 E= 2.122812D+00 Symmetry=a1 4483 MO Center= -9.9D-15, 3.5D-15, 3.4D-01, r^2= 1.7D+00 4484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4485 ----- ------------ --------------- ----- ------------ --------------- 4486 4 10.277984 1 N s 3 -4.419698 1 N s 4487 5 3.345533 1 N s 26 -3.154964 1 N dzz 4488 21 -2.584087 1 N dxx 24 -2.584087 1 N dyy 4489 38 -1.849486 2 H s 44 -1.849486 3 H s 4490 50 -1.849486 4 H s 14 1.009120 1 N pz 4491 4492 Vector 29 Occ=0.000000D+00 E= 2.236086D+00 Symmetry=a1 4493 MO Center= 2.0D-15, 1.4D-15, 3.3D-01, r^2= 1.4D+00 4494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4495 ----- ------------ --------------- ----- ------------ --------------- 4496 11 1.432503 1 N pz 4 1.257529 1 N s 4497 5 1.151458 1 N s 21 -0.817467 1 N dxx 4498 24 -0.817467 1 N dyy 42 -0.714382 2 H pz 4499 48 -0.714382 3 H pz 54 -0.714382 4 H pz 4500 3 -0.625715 1 N s 38 -0.565307 2 H s 4501 4502 Vector 30 Occ=0.000000D+00 E= 2.339416D+00 Symmetry=e 4503 MO Center= 1.1D-01, 2.4D-01, 1.0D-01, r^2= 1.6D+00 4504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4505 ----- ------------ --------------- ----- ------------ --------------- 4506 38 1.935968 2 H s 44 -1.259890 3 H s 4507 31 -0.939703 1 N fxyz 41 -0.763369 2 H py 4508 37 -0.700574 2 H s 50 -0.676078 4 H s 4509 23 -0.666576 1 N dxz 40 -0.647223 2 H px 4510 46 -0.531893 3 H px 47 0.522933 3 H py 4511 4512 Vector 31 Occ=0.000000D+00 E= 2.339416D+00 Symmetry=e 4513 MO Center= -1.1D-01, -2.4D-01, 1.0D-01, r^2= 1.6D+00 4514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4515 ----- ------------ --------------- ----- ------------ --------------- 4516 50 1.845129 4 H s 44 -1.508065 3 H s 4517 53 0.960881 4 H py 46 -0.829955 3 H px 4518 25 0.666576 1 N dyz 49 -0.667702 4 H s 4519 43 0.545728 3 H s 23 -0.468885 1 N dxz 4520 29 0.469852 1 N fxxz 34 -0.469852 1 N fyyz 4521 4522 Vector 32 Occ=0.000000D+00 E= 2.366911D+00 Symmetry=e 4523 MO Center= 5.6D-02, 2.9D-02, 1.6D-01, r^2= 1.6D+00 4524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4525 ----- ------------ --------------- ----- ------------ --------------- 4526 21 1.041824 1 N dxx 24 -1.041824 1 N dyy 4527 44 -0.989051 3 H s 50 0.829875 4 H s 4528 40 -0.714752 2 H px 48 0.689411 3 H pz 4529 52 -0.685051 4 H px 41 0.583390 2 H py 4530 54 -0.578458 4 H pz 23 0.499090 1 N dxz 4531 4532 Vector 33 Occ=0.000000D+00 E= 2.366911D+00 Symmetry=e 4533 MO Center= -5.6D-02, -2.9D-02, 1.6D-01, r^2= 1.6D+00 4534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4535 ----- ------------ --------------- ----- ------------ --------------- 4536 22 2.083647 1 N dxy 38 -1.050157 2 H s 4537 47 0.776571 3 H py 42 0.732005 2 H pz 4538 50 0.662930 4 H s 52 0.600538 4 H px 4539 53 0.561413 4 H py 41 0.531711 2 H py 4540 25 -0.499090 1 N dyz 54 -0.462091 4 H pz 4541 4542 Vector 34 Occ=0.000000D+00 E= 3.024838D+00 Symmetry=a1 4543 MO Center= 2.5D-14, -5.1D-14, 2.5D-01, r^2= 1.7D+00 4544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4545 ----- ------------ --------------- ----- ------------ --------------- 4546 4 5.875766 1 N s 11 2.141139 1 N pz 4547 38 -2.124523 2 H s 44 -2.124523 3 H s 4548 50 -2.124523 4 H s 46 -1.310779 3 H px 4549 53 -1.310779 4 H py 3 -1.057920 1 N s 4550 40 0.959557 2 H px 41 0.959557 2 H py 4551 4552 Vector 35 Occ=0.000000D+00 E= 3.173464D+00 Symmetry=e 4553 MO Center= -1.9D-01, -4.9D-03, 2.0D-01, r^2= 1.4D+00 4554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4555 ----- ------------ --------------- ----- ------------ --------------- 4556 9 3.842873 1 N px 44 2.590193 3 H s 4557 23 2.325071 1 N dxz 10 -1.651974 1 N py 4558 50 -1.620817 4 H s 46 1.402162 3 H px 4559 25 -0.999501 1 N dyz 38 -0.969376 2 H s 4560 53 -0.969416 4 H py 21 -0.960753 1 N dxx 4561 4562 Vector 36 Occ=0.000000D+00 E= 3.173464D+00 Symmetry=e 4563 MO Center= 1.9D-01, 4.9D-03, 2.0D-01, r^2= 1.4D+00 4564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4565 ----- ------------ --------------- ----- ------------ --------------- 4566 10 3.842873 1 N py 38 -2.431228 2 H s 4567 25 2.325071 1 N dyz 50 2.055118 4 H s 4568 22 1.921507 1 N dxy 9 1.651974 1 N px 4569 40 1.084299 2 H px 53 1.015468 4 H py 4570 23 0.999501 1 N dxz 41 0.816485 2 H py 4571 4572 Vector 37 Occ=0.000000D+00 E= 4.050224D+00 Symmetry=a1 4573 MO Center= -2.9D-17, -7.2D-17, -1.6D-01, r^2= 6.5D-01 4574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4575 ----- ------------ --------------- ----- ------------ --------------- 4576 29 1.369311 1 N fxxz 34 1.369311 1 N fyyz 4577 28 -0.913649 1 N fxxy 30 -0.913649 1 N fxyy 4578 36 -0.775588 1 N fzzz 11 0.366949 1 N pz 4579 5 0.343748 1 N s 38 -0.319819 2 H s 4580 44 -0.319819 3 H s 50 -0.319819 4 H s 4581 4582 Vector 38 Occ=0.000000D+00 E= 4.297641D+00 Symmetry=e 4583 MO Center= -5.1D-02, -9.6D-03, -2.1D-02, r^2= 6.4D-01 4584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4585 ----- ------------ --------------- ----- ------------ --------------- 4586 32 2.079447 1 N fxzz 35 -1.096967 1 N fyzz 4587 17 0.740031 1 N dxz 9 -0.632386 1 N px 4588 27 -0.500918 1 N fxxx 30 -0.500918 1 N fxyy 4589 44 -0.483740 3 H s 23 -0.480087 1 N dxz 4590 48 0.419892 3 H pz 19 -0.390387 1 N dyz 4591 4592 Vector 39 Occ=0.000000D+00 E= 4.297641D+00 Symmetry=e 4593 MO Center= 5.1D-02, 9.6D-03, -2.1D-02, r^2= 6.4D-01 4594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4595 ----- ------------ --------------- ----- ------------ --------------- 4596 35 2.079447 1 N fyzz 32 1.096967 1 N fxzz 4597 19 0.740031 1 N dyz 31 0.730319 1 N fxyz 4598 10 -0.632386 1 N py 28 -0.500918 1 N fxxy 4599 33 -0.500918 1 N fyyy 25 -0.480087 1 N dyz 4600 38 0.473940 2 H s 42 -0.411386 2 H pz 4601 4602 Vector 40 Occ=0.000000D+00 E= 4.427138D+00 Symmetry=a2 4603 MO Center= -2.3D-16, -1.0D-15, -9.7D-02, r^2= 7.0D-01 4604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4605 ----- ------------ --------------- ----- ------------ --------------- 4606 28 1.930246 1 N fxxy 30 -1.930246 1 N fxyy 4607 27 0.643415 1 N fxxx 33 -0.643415 1 N fyyy 4608 47 -0.333188 3 H py 52 0.333188 4 H px 4609 40 -0.243910 2 H px 41 0.243910 2 H py 4610 46 -0.089277 3 H px 53 0.089277 4 H py 4611 4612 Vector 41 Occ=0.000000D+00 E= 4.460065D+00 Symmetry=a1 4613 MO Center= 8.4D-16, 5.2D-16, 1.0D-02, r^2= 8.2D-01 4614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4615 ----- ------------ --------------- ----- ------------ --------------- 4616 4 5.031140 1 N s 11 -2.891231 1 N pz 4617 3 -2.705346 1 N s 36 2.197578 1 N fzzz 4618 29 1.739754 1 N fxxz 34 1.739754 1 N fyyz 4619 26 -1.706206 1 N dzz 21 -1.408076 1 N dxx 4620 24 -1.408076 1 N dyy 5 0.776761 1 N s 4621 4622 Vector 42 Occ=0.000000D+00 E= 4.508974D+00 Symmetry=e 4623 MO Center= -7.6D-04, 6.4D-02, -8.6D-02, r^2= 8.8D-01 4624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4625 ----- ------------ --------------- ----- ------------ --------------- 4626 10 3.354327 1 N py 28 -1.862337 1 N fxxy 4627 33 -1.862337 1 N fyyy 35 -1.819564 1 N fyzz 4628 9 -1.366017 1 N px 13 -0.998304 1 N py 4629 51 -0.777334 4 H s 27 0.758419 1 N fxxx 4630 30 0.758419 1 N fxyy 32 0.741000 1 N fxzz 4631 4632 Vector 43 Occ=0.000000D+00 E= 4.508974D+00 Symmetry=e 4633 MO Center= 7.6D-04, -6.4D-02, -8.6D-02, r^2= 8.8D-01 4634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4635 ----- ------------ --------------- ----- ------------ --------------- 4636 9 3.354327 1 N px 27 -1.862337 1 N fxxx 4637 30 -1.862337 1 N fxyy 32 -1.819564 1 N fxzz 4638 10 1.366017 1 N py 31 1.027239 1 N fxyz 4639 12 -0.998304 1 N px 16 0.784705 1 N dxy 4640 28 -0.758419 1 N fxxy 33 -0.758419 1 N fyyy 4641 4642 Vector 44 Occ=0.000000D+00 E= 4.579845D+00 Symmetry=a1 4643 MO Center= 2.7D-15, 1.6D-15, -2.8D-01, r^2= 7.9D-01 4644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4645 ----- ------------ --------------- ----- ------------ --------------- 4646 4 29.730767 1 N s 3 -15.612097 1 N s 4647 26 -8.508761 1 N dzz 21 -7.849829 1 N dxx 4648 24 -7.849829 1 N dyy 5 1.132522 1 N s 4649 15 -0.889647 1 N dxx 18 -0.889647 1 N dyy 4650 29 -0.566408 1 N fxxz 34 -0.566408 1 N fyyz 4651 4652 Vector 45 Occ=0.000000D+00 E= 4.612795D+00 Symmetry=e 4653 MO Center= 2.2D-03, 3.3D-04, -2.2D-01, r^2= 5.5D-01 4654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4655 ----- ------------ --------------- ----- ------------ --------------- 4656 32 1.618234 1 N fxzz 17 -1.370304 1 N dxz 4657 23 1.129631 1 N dxz 35 -0.816483 1 N fyzz 4658 19 0.691389 1 N dyz 9 -0.680637 1 N px 4659 25 -0.569957 1 N dyz 15 -0.436992 1 N dxx 4660 18 0.436992 1 N dyy 21 0.374278 1 N dxx 4661 4662 Vector 46 Occ=0.000000D+00 E= 4.612795D+00 Symmetry=e 4663 MO Center= -2.2D-03, -3.3D-04, -2.2D-01, r^2= 5.5D-01 4664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4665 ----- ------------ --------------- ----- ------------ --------------- 4666 35 1.618234 1 N fyzz 19 -1.370304 1 N dyz 4667 25 1.129631 1 N dyz 16 0.873985 1 N dxy 4668 32 0.816483 1 N fxzz 22 -0.748556 1 N dxy 4669 17 -0.691389 1 N dxz 10 -0.680637 1 N py 4670 23 0.569957 1 N dxz 31 0.451480 1 N fxyz 4671 4672 Vector 47 Occ=0.000000D+00 E= 4.673768D+00 Symmetry=a1 4673 MO Center= 2.1D-15, 2.1D-16, -8.7D-02, r^2= 7.1D-01 4674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4675 ----- ------------ --------------- ----- ------------ --------------- 4676 4 27.275067 1 N s 3 -14.046018 1 N s 4677 21 -7.487873 1 N dxx 24 -7.487873 1 N dyy 4678 26 -6.626112 1 N dzz 20 -1.302899 1 N dzz 4679 28 -0.526237 1 N fxxy 30 -0.526237 1 N fxyy 4680 36 0.331126 1 N fzzz 5 0.265070 1 N s 4681 4682 Vector 48 Occ=0.000000D+00 E= 4.931228D+00 Symmetry=e 4683 MO Center= -2.1D-02, -1.2D-02, -1.2D-01, r^2= 6.0D-01 4684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4685 ----- ------------ --------------- ----- ------------ --------------- 4686 29 -0.894205 1 N fxxz 34 0.894205 1 N fyyz 4687 9 0.861962 1 N px 17 -0.857735 1 N dxz 4688 15 0.815935 1 N dxx 18 -0.815935 1 N dyy 4689 21 -0.730021 1 N dxx 24 0.730021 1 N dyy 4690 10 -0.655465 1 N py 19 0.652251 1 N dyz 4691 4692 Vector 49 Occ=0.000000D+00 E= 4.931228D+00 Symmetry=e 4693 MO Center= 2.1D-02, 1.2D-02, -1.2D-01, r^2= 6.0D-01 4694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4695 ----- ------------ --------------- ----- ------------ --------------- 4696 31 -1.788411 1 N fxyz 16 1.631870 1 N dxy 4697 22 -1.460041 1 N dxy 10 -0.861962 1 N py 4698 19 0.857735 1 N dyz 9 -0.655465 1 N px 4699 17 0.652251 1 N dxz 25 -0.647472 1 N dyz 4700 35 0.608936 1 N fyzz 28 0.571567 1 N fxxy 4701 4702 Vector 50 Occ=0.000000D+00 E= 5.458743D+00 Symmetry=e 4703 MO Center= -1.4D-01, -1.2D-01, 3.4D-02, r^2= 9.0D-01 4704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4705 ----- ------------ --------------- ----- ------------ --------------- 4706 29 2.125392 1 N fxxz 34 -2.125392 1 N fyyz 4707 44 -1.664746 3 H s 50 1.579291 4 H s 4708 9 -1.557874 1 N px 10 1.421919 1 N py 4709 21 1.299097 1 N dxx 24 -1.299097 1 N dyy 4710 23 -1.276778 1 N dxz 25 1.165354 1 N dyz 4711 4712 Vector 51 Occ=0.000000D+00 E= 5.458743D+00 Symmetry=e 4713 MO Center= 1.4D-01, 1.2D-01, 3.4D-02, r^2= 9.0D-01 4714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4715 ----- ------------ --------------- ----- ------------ --------------- 4716 31 4.250784 1 N fxyz 22 2.598193 1 N dxy 4717 38 -1.872945 2 H s 10 1.557874 1 N py 4718 9 1.421919 1 N px 37 -1.290311 2 H s 4719 25 1.276778 1 N dyz 23 1.165354 1 N dxz 4720 50 1.010478 4 H s 41 0.919937 2 H py 4721 4722 Vector 52 Occ=0.000000D+00 E= 5.858687D+00 Symmetry=a1 4723 MO Center= 2.1D-14, -2.1D-14, -7.5D-03, r^2= 9.1D-01 4724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4725 ----- ------------ --------------- ----- ------------ --------------- 4726 4 16.499373 1 N s 3 -7.324709 1 N s 4727 26 -3.668792 1 N dzz 21 -2.532863 1 N dxx 4728 24 -2.532863 1 N dyy 28 2.019695 1 N fxxy 4729 30 2.019695 1 N fxyy 29 1.475578 1 N fxxz 4730 34 1.475578 1 N fyyz 38 -1.328654 2 H s 4731 4732 Vector 53 Occ=0.000000D+00 E= 1.188099D+01 Symmetry=a1 4733 MO Center= 1.8D-15, 1.7D-15, -1.2D-01, r^2= 4.2D-01 4734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4735 ----- ------------ --------------- ----- ------------ --------------- 4736 4 19.869273 1 N s 26 -5.521987 1 N dzz 4737 21 -5.380969 1 N dxx 24 -5.380969 1 N dyy 4738 20 -3.232769 1 N dzz 15 -3.206474 1 N dxx 4739 18 -3.206474 1 N dyy 3 -2.764566 1 N s 4740 2 -1.758870 1 N s 5 0.694879 1 N s 4741 4742 Vector 54 Occ=0.000000D+00 E= 5.164909D+01 Symmetry=a1 4743 MO Center= -9.1D-17, -2.8D-16, -1.2D-01, r^2= 1.0D-01 4744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4745 ----- ------------ --------------- ----- ------------ --------------- 4746 3 8.634028 1 N s 2 -3.995583 1 N s 4747 15 -2.599526 1 N dxx 18 -2.599526 1 N dyy 4748 20 -2.605198 1 N dzz 4 -1.831832 1 N s 4749 1 1.688069 1 N s 5 0.886097 1 N s 4750 39 -0.130590 2 H s 45 -0.130590 3 H s 4751 4752 4753 center of mass 4754 -------------- 4755 x = -0.00000000 y = -0.00000000 z = -0.08793827 4756 4757 moments of inertia (a.u.) 4758 ------------------ 4759 6.014242793971 0.000000000000 0.000000000000 4760 0.000000000000 6.014242793971 0.000000000000 4761 0.000000000000 0.000000000000 9.462566422454 4762 4763 Multipole analysis of the density 4764 --------------------------------- 4765 4766 L x y z total alpha beta nuclear 4767 - - - - ----- ----- ---- ------- 4768 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 4769 4770 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 4771 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 4772 1 0 0 1 0.668123 0.334062 0.334062 -0.000000 4773 4774 2 2 0 0 -4.618326 -4.656437 -4.656437 4.694548 4775 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 4776 2 1 0 1 0.000000 0.000000 0.000000 -0.000000 4777 2 0 2 0 -4.618326 -4.656437 -4.656437 4.694548 4778 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 4779 2 0 0 2 -6.848046 -3.965773 -3.965773 1.083501 4780 4781 4782 General Information 4783 ------------------- 4784 SCF calculation type: DFT 4785 Wavefunction type: closed shell. 4786 No. of atoms : 4 4787 No. of electrons : 10 4788 Alpha electrons : 5 4789 Beta electrons : 5 4790 Charge : 0 4791 Spin multiplicity: 1 4792 Use of symmetry is: on ; symmetry adaption is: on 4793 Maximum number of iterations: 99 4794 This is a Direct SCF calculation. 4795 AO basis - number of functions: 54 4796 number of shells: 23 4797 Convergence on energy requested: 1.00D-07 4798 Convergence on density requested: 1.00D-05 4799 Convergence on gradient requested: 5.00D-04 4800 4801 XC Information 4802 -------------- 4803 S12h Method XC Functional 4804 Hartree-Fock (Exact) Exchange 0.250 4805 Slater Exchange Functional 0.769 local 4806 S12h(GGA-part) Exchange Functional 0.750 non-local 4807 Perdew 1991 LDA Correlation Functional 1.000 local 4808 PerdewBurkeErnz. Correlation Functional 1.000 non-local 4809 4810 Grid Information 4811 ---------------- 4812 Grid used for XC integration: fine 4813 Radial quadrature: Mura-Knowles 4814 Angular quadrature: Lebedev. 4815 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4816 --- ---------- --------- --------- --------- 4817 N 0.65 70 8.0 590 4818 H 0.35 60 10.0 590 4819 Grid pruning is: on 4820 Number of quadrature shells: 130 4821 Spatial weights used: Erf1 4822 4823 Convergence Information 4824 ----------------------- 4825 Convergence aids based upon iterative change in 4826 total energy or number of iterations. 4827 Levelshifting, if invoked, occurs when the 4828 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4829 DIIS, if invoked, will attempt to extrapolate 4830 using up to (NFOCK): 10 stored Fock matrices. 4831 4832 Damping( 0%) Levelshifting(0.5) DIIS 4833 --------------- ------------------- --------------- 4834 dE on: start ASAP start 4835 dE off: 2 iters 99 iters 99 iters 4836 4837 4838 Screening Tolerance Information 4839 ------------------------------- 4840 Density screening/tol_rho: 1.00D-11 4841 AO Gaussian exp screening on grid/accAOfunc: 16 4842 CD Gaussian exp screening on grid/accCDfunc: 20 4843 XC Gaussian exp screening on grid/accXCfunc: 20 4844 Schwarz screening/accCoul: 1.00D-12 4845 4846 4847 4848 NWChem DFT Gradient Module 4849 -------------------------- 4850 4851 4852 (CAM-)S12g/(CAM-)S12h gradients/frequencies 4853 4854 4855 4856 charge = 0.00 4857 wavefunction = closed shell 4858 4859 Rotation of axis 4860 Using symmetry 4861 4862 4863 DFT ENERGY GRADIENTS 4864 4865 atom coordinates gradient 4866 x y z x y z 4867 1 N 0.000000 0.000000 -0.215490 -0.000000 -0.000000 -0.000584 4868 2 H 1.250939 1.250939 0.502809 -0.000027 -0.000027 0.000194 4869 3 H -1.708815 0.457876 0.502809 0.000036 -0.000010 0.000194 4870 4 H 0.457876 -1.708815 0.502809 -0.000010 0.000036 0.000194 4871 4872 ---------------------------------------- 4873 | Time | 1-e(secs) | 2-e(secs) | 4874 ---------------------------------------- 4875 | CPU | 0.00 | 0.19 | 4876 ---------------------------------------- 4877 | WALL | 0.00 | 0.23 | 4878 ---------------------------------------- 4879 4880 Task times cpu: 2.0s wall: 2.1s 4881 4882 4883 NWChem Input Module 4884 ------------------- 4885 4886 4887 4888 4889 NWChem Nuclear Hessian and Frequency Analysis 4890 --------------------------------------------- 4891 4892 4893 4894 NWChem Analytic Hessian 4895 ----------------------- 4896 4897 4898 NWChem DFT Module 4899 ----------------- 4900 4901 4902 (CAM-)S12g/(CAM-)S12h gradients/frequencies 4903 4904 4905 4906 4907 Summary of "ao basis" -> "ao basis" (cartesian) 4908 ------------------------------------------------------------------------------ 4909 Tag Description Shells Functions and Types 4910 ---------------- ------------------------------ ------ --------------------- 4911 N def2-tzvp 11 36 5s3p2d1f 4912 H def2-tzvp 4 6 3s1p 4913 4914 4915 Caching 1-el integrals 4916 4917 General Information 4918 ------------------- 4919 SCF calculation type: DFT 4920 Wavefunction type: closed shell. 4921 No. of atoms : 4 4922 No. of electrons : 10 4923 Alpha electrons : 5 4924 Beta electrons : 5 4925 Charge : 0 4926 Spin multiplicity: 1 4927 Use of symmetry is: off; symmetry adaption is: off 4928 Maximum number of iterations: 99 4929 This is a Direct SCF calculation. 4930 AO basis - number of functions: 54 4931 number of shells: 23 4932 Convergence on energy requested: 1.00D-07 4933 Convergence on density requested: 1.00D-05 4934 Convergence on gradient requested: 1.00D-06 4935 4936 XC Information 4937 -------------- 4938 S12h Method XC Functional 4939 Hartree-Fock (Exact) Exchange 0.250 4940 Slater Exchange Functional 0.769 local 4941 S12h(GGA-part) Exchange Functional 0.750 non-local 4942 Perdew 1991 LDA Correlation Functional 1.000 local 4943 PerdewBurkeErnz. Correlation Functional 1.000 non-local 4944 4945 Grid Information 4946 ---------------- 4947 Grid used for XC integration: fine 4948 Radial quadrature: Mura-Knowles 4949 Angular quadrature: Lebedev. 4950 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4951 --- ---------- --------- --------- --------- 4952 N 0.65 70 8.0 590 4953 H 0.35 60 10.0 590 4954 Grid pruning is: on 4955 Number of quadrature shells: 250 4956 Spatial weights used: Erf1 4957 4958 Convergence Information 4959 ----------------------- 4960 Convergence aids based upon iterative change in 4961 total energy or number of iterations. 4962 Levelshifting, if invoked, occurs when the 4963 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4964 DIIS, if invoked, will attempt to extrapolate 4965 using up to (NFOCK): 10 stored Fock matrices. 4966 4967 Damping( 0%) Levelshifting(0.5) DIIS 4968 --------------- ------------------- --------------- 4969 dE on: start ASAP start 4970 dE off: 2 iters 99 iters 99 iters 4971 4972 4973 Screening Tolerance Information 4974 ------------------------------- 4975 Density screening/tol_rho: 1.00D-11 4976 AO Gaussian exp screening on grid/accAOfunc: 16 4977 CD Gaussian exp screening on grid/accCDfunc: 20 4978 XC Gaussian exp screening on grid/accXCfunc: 20 4979 Schwarz screening/accCoul: 1.00D-12 4980 4981 Dispersion Parameters 4982 --------------------- 4983 4984 DFT-D3 Model 4985 s8 scale factor : 1.000000000000 4986 sr6 scale factor : 0.377058160000 4987 sr8 scale factor : 1.077352220000 4988 vdW contrib : 1.000000000000 4989 4990 4991 DFT-D3 Model 4992 s8 scale factor : -0.000018401295 4993 sr6 scale factor : 4994 4995 Loading old vectors from job with title : 4996 4997(CAM-)S12g/(CAM-)S12h gradients/frequencies 4998 4999 Time after variat. SCF: 51.5 5000 Time prior to 1st pass: 51.5 5001 5002 Grid_pts file = ./dft_s12gh_dat.gridpts.0 5003 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5004 Max. records in memory = 28 Max. recs in file = 506625431 5005 5006 Grid integrated density: 10.000000265882 5007 Requested integration accuracy: 0.10E-13 5008 5009 Memory utilization after 1st SCF pass: 5010 Heap Space remaining (MW): 124.97 124971412 5011 Stack Space remaining (MW): 208.70 208704100 5012 5013 convergence iter energy DeltaE RMS-Dens Diis-err time 5014 ---------------- ----- ----------------- --------- --------- --------- ------ 5015 d= 0,ls=0.0,diis 1 -56.5745157139 -6.86D+01 2.54D-07 4.40D-11 51.9 5016 Grid integrated density: 10.000000265882 5017 Requested integration accuracy: 0.10E-13 5018 d= 0,ls=0.0,diis 2 -56.5745157139 -6.25D-12 6.34D-08 2.73D-11 52.3 5019 5020 5021 Total DFT energy = -56.574515713910 5022 One electron energy = -99.740153312399 5023 Coulomb energy = 39.217990982609 5024 Exchange-Corr. energy = -8.029850889754 5025 Nuclear repulsion energy = 11.977515906929 5026 5027 Dispersion correction = -0.000018401295 5028 5029 Numeric. integr. density = 10.000000265882 5030 5031 Total iterative time = 0.8s 5032 5033 5034 5035 DFT Final Molecular Orbital Analysis 5036 ------------------------------------ 5037 5038 Vector 1 Occ=2.000000D+00 E=-1.436820D+01 5039 MO Center= 1.5D-10, 1.5D-10, -1.1D-01, r^2= 2.0D-02 5040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5041 ----- ------------ --------------- ----- ------------ --------------- 5042 2 0.622559 1 N s 1 0.449892 1 N s 5043 4 -0.094187 1 N s 3 0.082291 1 N s 5044 5045 Vector 2 Occ=2.000000D+00 E=-8.800477D-01 5046 MO Center= -9.4D-09, -9.4D-09, 8.3D-02, r^2= 6.9D-01 5047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5048 ----- ------------ --------------- ----- ------------ --------------- 5049 4 0.489666 1 N s 3 0.246389 1 N s 5050 2 -0.207175 1 N s 5 0.124761 1 N s 5051 1 -0.094696 1 N s 37 0.090898 2 H s 5052 43 0.090898 3 H s 49 0.090898 4 H s 5053 38 0.083942 2 H s 44 0.083942 3 H s 5054 5055 Vector 3 Occ=2.000000D+00 E=-4.760730D-01 5056 MO Center= 1.3D-01, 1.3D-01, 5.5D-02, r^2= 9.6D-01 5057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5058 ----- ------------ --------------- ----- ------------ --------------- 5059 6 0.244335 1 N px 7 0.244339 1 N py 5060 38 0.236341 2 H s 9 0.174501 1 N px 5061 10 0.174504 1 N py 37 0.173804 2 H s 5062 44 -0.118169 3 H s 50 -0.118172 4 H s 5063 12 0.097396 1 N px 13 0.097398 1 N py 5064 5065 Vector 4 Occ=2.000000D+00 E=-4.760730D-01 5066 MO Center= -1.3D-01, -1.3D-01, 5.5D-02, r^2= 9.6D-01 5067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5068 ----- ------------ --------------- ----- ------------ --------------- 5069 6 0.244339 1 N px 7 -0.244335 1 N py 5070 44 -0.204678 3 H s 50 0.204676 4 H s 5071 9 0.174504 1 N px 10 -0.174501 1 N py 5072 43 -0.150520 3 H s 49 0.150518 4 H s 5073 12 0.097398 1 N px 13 -0.097396 1 N py 5074 5075 Vector 5 Occ=2.000000D+00 E=-2.802118D-01 5076 MO Center= -2.6D-09, -2.6D-09, -2.6D-01, r^2= 9.3D-01 5077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5078 ----- ------------ --------------- ----- ------------ --------------- 5079 8 0.399770 1 N pz 14 0.348256 1 N pz 5080 11 0.319467 1 N pz 4 -0.157325 1 N s 5081 5 -0.133933 1 N s 3 -0.129444 1 N s 5082 2 0.072646 1 N s 38 0.047692 2 H s 5083 44 0.047692 3 H s 50 0.047692 4 H s 5084 5085 Vector 6 Occ=0.000000D+00 E= 3.505260D-02 5086 MO Center= -1.3D-07, -1.3D-07, 4.5D-01, r^2= 4.6D+00 5087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5088 ----- ------------ --------------- ----- ------------ --------------- 5089 5 2.272922 1 N s 39 -1.046559 2 H s 5090 45 -1.046560 3 H s 51 -1.046560 4 H s 5091 4 0.526282 1 N s 14 0.438903 1 N pz 5092 21 -0.223672 1 N dxx 24 -0.223672 1 N dyy 5093 26 -0.205451 1 N dzz 3 -0.136032 1 N s 5094 5095 Vector 7 Occ=0.000000D+00 E= 1.190510D-01 5096 MO Center= 5.1D-01, 5.1D-01, 4.7D-01, r^2= 4.3D+00 5097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5098 ----- ------------ --------------- ----- ------------ --------------- 5099 39 2.259111 2 H s 45 -1.129545 3 H s 5100 51 -1.129566 4 H s 12 -0.710553 1 N px 5101 13 -0.710560 1 N py 6 -0.177525 1 N px 5102 7 -0.177527 1 N py 38 -0.158571 2 H s 5103 22 0.106585 1 N dxy 44 0.079285 3 H s 5104 5105 Vector 8 Occ=0.000000D+00 E= 1.190510D-01 5106 MO Center= -5.1D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 5107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5108 ----- ------------ --------------- ----- ------------ --------------- 5109 45 1.956454 3 H s 51 -1.956442 4 H s 5110 12 0.710561 1 N px 13 -0.710553 1 N py 5111 6 0.177527 1 N px 7 -0.177525 1 N py 5112 44 -0.137327 3 H s 50 0.137326 4 H s 5113 46 -0.054223 3 H px 53 0.054223 4 H py 5114 5115 Vector 9 Occ=0.000000D+00 E= 3.084268D-01 5116 MO Center= -1.6D-01, -1.6D-01, -2.6D-01, r^2= 2.8D+00 5117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5118 ----- ------------ --------------- ----- ------------ --------------- 5119 38 1.509918 2 H s 12 -1.208066 1 N px 5120 13 -1.207565 1 N py 44 -0.755231 3 H s 5121 50 -0.754689 4 H s 22 -0.244597 1 N dxy 5122 23 -0.198069 1 N dxz 25 -0.197987 1 N dyz 5123 9 -0.116804 1 N px 10 -0.116755 1 N py 5124 5125 Vector 10 Occ=0.000000D+00 E= 3.084269D-01 5126 MO Center= 1.6D-01, 1.6D-01, -2.6D-01, r^2= 2.8D+00 5127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5128 ----- ------------ --------------- ----- ------------ --------------- 5129 44 1.307471 3 H s 50 -1.307784 4 H s 5130 12 1.207565 1 N px 13 -1.208066 1 N py 5131 23 0.197987 1 N dxz 25 -0.198069 1 N dyz 5132 21 -0.122298 1 N dxx 24 0.122298 1 N dyy 5133 9 0.116755 1 N px 10 -0.116804 1 N py 5134 5135 Vector 11 Occ=0.000000D+00 E= 3.410830D-01 5136 MO Center= -3.4D-07, -3.4D-07, -4.8D-01, r^2= 2.9D+00 5137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5138 ----- ------------ --------------- ----- ------------ --------------- 5139 14 1.409057 1 N pz 11 -1.020210 1 N pz 5140 3 0.554291 1 N s 5 -0.432599 1 N s 5141 21 0.360305 1 N dxx 24 0.360305 1 N dyy 5142 4 -0.353822 1 N s 26 0.332641 1 N dzz 5143 38 -0.302956 2 H s 44 -0.302954 3 H s 5144 5145 Vector 12 Occ=0.000000D+00 E= 4.508178D-01 5146 MO Center= -4.8D-08, -4.8D-08, 4.7D-01, r^2= 3.8D+00 5147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5148 ----- ------------ --------------- ----- ------------ --------------- 5149 5 5.147095 1 N s 3 -1.457405 1 N s 5150 39 -1.443694 2 H s 45 -1.443694 3 H s 5151 51 -1.443694 4 H s 21 -0.970784 1 N dxx 5152 24 -0.970784 1 N dyy 26 -0.963422 1 N dzz 5153 14 0.955485 1 N pz 11 -0.722716 1 N pz 5154 5155 Vector 13 Occ=0.000000D+00 E= 5.020945D-01 5156 MO Center= 3.6D-07, 3.6D-07, 3.3D-01, r^2= 2.4D+00 5157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5158 ----- ------------ --------------- ----- ------------ --------------- 5159 5 5.338824 1 N s 38 -1.411413 2 H s 5160 44 -1.411415 3 H s 50 -1.411415 4 H s 5161 14 1.084486 1 N pz 4 1.078792 1 N s 5162 3 -0.907913 1 N s 39 -0.684939 2 H s 5163 45 -0.684933 3 H s 51 -0.684933 4 H s 5164 5165 Vector 14 Occ=0.000000D+00 E= 5.185488D-01 5166 MO Center= -2.6D-01, -2.6D-01, 1.8D-01, r^2= 3.4D+00 5167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5168 ----- ------------ --------------- ----- ------------ --------------- 5169 45 2.129892 3 H s 51 -2.130938 4 H s 5170 12 1.512332 1 N px 13 -1.513619 1 N py 5171 9 -1.156988 1 N px 10 1.157973 1 N py 5172 44 -0.828713 3 H s 50 0.829120 4 H s 5173 6 -0.208386 1 N px 7 0.208563 1 N py 5174 5175 Vector 15 Occ=0.000000D+00 E= 5.185488D-01 5176 MO Center= 2.6D-01, 2.6D-01, 1.8D-01, r^2= 3.4D+00 5177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5178 ----- ------------ --------------- ----- ------------ --------------- 5179 39 2.459990 2 H s 12 -1.513619 1 N px 5180 13 -1.512332 1 N py 45 -1.230902 3 H s 5181 51 -1.229090 4 H s 9 1.157972 1 N px 5182 10 1.156988 1 N py 38 -0.957152 2 H s 5183 44 0.478926 3 H s 50 0.478221 4 H s 5184 5185 Vector 16 Occ=0.000000D+00 E= 9.120729D-01 5186 MO Center= 1.0D-02, 1.0D-02, -2.5D-02, r^2= 1.1D+00 5187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5188 ----- ------------ --------------- ----- ------------ --------------- 5189 22 0.908314 1 N dxy 23 -0.695806 1 N dxz 5190 25 -0.696283 1 N dyz 38 -0.193387 2 H s 5191 42 -0.147298 2 H pz 47 -0.144453 3 H py 5192 52 -0.144411 4 H px 12 0.128464 1 N px 5193 13 0.128552 1 N py 44 0.096636 3 H s 5194 5195 Vector 17 Occ=0.000000D+00 E= 9.120729D-01 5196 MO Center= -1.0D-02, -1.0D-02, -2.5D-02, r^2= 1.1D+00 5197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5198 ----- ------------ --------------- ----- ------------ --------------- 5199 23 0.696283 1 N dxz 25 -0.695806 1 N dyz 5200 21 0.454157 1 N dxx 24 -0.454157 1 N dyy 5201 44 -0.167511 3 H s 50 0.167445 4 H s 5202 12 -0.128552 1 N px 13 0.128464 1 N py 5203 48 -0.127589 3 H pz 54 0.127539 4 H pz 5204 5205 Vector 18 Occ=0.000000D+00 E= 1.150031D+00 5206 MO Center= 1.7D-09, 1.7D-09, -4.1D-03, r^2= 1.5D+00 5207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5208 ----- ------------ --------------- ----- ------------ --------------- 5209 5 2.865447 1 N s 38 -1.201765 2 H s 5210 44 -1.201766 3 H s 50 -1.201766 4 H s 5211 26 -1.127082 1 N dzz 14 0.901043 1 N pz 5212 4 0.491114 1 N s 21 0.476193 1 N dxx 5213 24 0.476193 1 N dyy 39 -0.311353 2 H s 5214 5215 Vector 19 Occ=0.000000D+00 E= 1.254105D+00 5216 MO Center= -5.2D-02, -5.2D-02, -4.7D-02, r^2= 2.2D+00 5217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5218 ----- ------------ --------------- ----- ------------ --------------- 5219 44 2.437786 3 H s 50 -2.437275 4 H s 5220 23 1.378533 1 N dxz 25 -1.378033 1 N dyz 5221 21 -1.139057 1 N dxx 24 1.139057 1 N dyy 5222 9 0.876411 1 N px 10 -0.876093 1 N py 5223 12 0.718360 1 N px 13 -0.718099 1 N py 5224 5225 Vector 20 Occ=0.000000D+00 E= 1.254105D+00 5226 MO Center= 5.2D-02, 5.2D-02, -4.7D-02, r^2= 2.2D+00 5227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5228 ----- ------------ --------------- ----- ------------ --------------- 5229 38 2.814618 2 H s 22 -2.278115 1 N dxy 5230 44 -1.406866 3 H s 50 -1.407752 4 H s 5231 23 -1.378033 1 N dxz 25 -1.378533 1 N dyz 5232 9 -0.876093 1 N px 10 -0.876411 1 N py 5233 12 -0.718099 1 N px 13 -0.718360 1 N py 5234 5235 Vector 21 Occ=0.000000D+00 E= 1.614709D+00 5236 MO Center= 1.0D-07, 1.0D-07, -1.2D-02, r^2= 1.9D+00 5237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5238 ----- ------------ --------------- ----- ------------ --------------- 5239 11 3.035783 1 N pz 21 1.221133 1 N dxx 5240 24 1.221133 1 N dyy 38 -1.178922 2 H s 5241 44 -1.178921 3 H s 50 -1.178921 4 H s 5242 5 -1.110866 1 N s 8 -0.989023 1 N pz 5243 14 -0.864901 1 N pz 3 0.842291 1 N s 5244 5245 Vector 22 Occ=0.000000D+00 E= 1.619395D+00 5246 MO Center= 5.9D-08, 5.9D-08, 2.7D-01, r^2= 1.4D+00 5247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5248 ----- ------------ --------------- ----- ------------ --------------- 5249 47 0.593769 3 H py 52 -0.593769 4 H px 5250 40 0.434669 2 H px 41 -0.434669 2 H py 5251 46 0.159100 3 H px 53 -0.159100 4 H py 5252 5253 Vector 23 Occ=0.000000D+00 E= 1.643740D+00 5254 MO Center= -7.8D-07, -7.8D-07, -3.2D-01, r^2= 2.1D+00 5255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5256 ----- ------------ --------------- ----- ------------ --------------- 5257 4 8.432161 1 N s 3 -4.380360 1 N s 5258 21 -3.831478 1 N dxx 24 -3.831478 1 N dyy 5259 26 -3.780088 1 N dzz 5 3.383029 1 N s 5260 38 0.907329 2 H s 44 0.907331 3 H s 5261 50 0.907331 4 H s 39 -0.748549 2 H s 5262 5263 Vector 24 Occ=0.000000D+00 E= 1.671996D+00 5264 MO Center= -1.1D-01, -1.1D-01, 1.6D-01, r^2= 1.8D+00 5265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5266 ----- ------------ --------------- ----- ------------ --------------- 5267 9 2.151464 1 N px 10 -2.151665 1 N py 5268 44 1.214257 3 H s 50 -1.214322 4 H s 5269 45 -1.132316 3 H s 51 1.132377 4 H s 5270 12 -0.979616 1 N px 13 0.979707 1 N py 5271 6 -0.604748 1 N px 7 0.604805 1 N py 5272 5273 Vector 25 Occ=0.000000D+00 E= 1.671996D+00 5274 MO Center= 1.1D-01, 1.1D-01, 1.6D-01, r^2= 1.8D+00 5275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5276 ----- ------------ --------------- ----- ------------ --------------- 5277 9 2.151664 1 N px 10 2.151463 1 N py 5278 38 -1.402141 2 H s 39 1.307521 2 H s 5279 12 -0.979707 1 N px 13 -0.979616 1 N py 5280 22 0.759614 1 N dxy 44 0.701126 3 H s 5281 50 0.701013 4 H s 45 -0.653813 3 H s 5282 5283 Vector 26 Occ=0.000000D+00 E= 1.842525D+00 5284 MO Center= -1.6D-01, -1.6D-01, -4.1D-02, r^2= 1.7D+00 5285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5286 ----- ------------ --------------- ----- ------------ --------------- 5287 9 1.994554 1 N px 10 -1.995079 1 N py 5288 44 0.913033 3 H s 50 -0.913172 4 H s 5289 45 -0.839935 3 H s 51 0.840063 4 H s 5290 12 -0.653705 1 N px 13 0.653877 1 N py 5291 48 -0.604472 3 H pz 54 0.604564 4 H pz 5292 5293 Vector 27 Occ=0.000000D+00 E= 1.842525D+00 5294 MO Center= 1.6D-01, 1.6D-01, -4.1D-02, r^2= 1.7D+00 5295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5296 ----- ------------ --------------- ----- ------------ --------------- 5297 9 1.995080 1 N px 10 1.994555 1 N py 5298 38 -1.054360 2 H s 39 0.969948 2 H s 5299 42 0.698037 2 H pz 12 -0.653878 1 N px 5300 13 -0.653706 1 N py 6 -0.525512 1 N px 5301 7 -0.525374 1 N py 44 0.527300 3 H s 5302 5303 Vector 28 Occ=0.000000D+00 E= 2.122812D+00 5304 MO Center= -1.7D-07, -1.7D-07, 3.4D-01, r^2= 1.7D+00 5305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5306 ----- ------------ --------------- ----- ------------ --------------- 5307 4 10.277987 1 N s 3 -4.419700 1 N s 5308 5 3.345534 1 N s 26 -3.154965 1 N dzz 5309 21 -2.584088 1 N dxx 24 -2.584088 1 N dyy 5310 38 -1.849486 2 H s 44 -1.849487 3 H s 5311 50 -1.849487 4 H s 14 1.009120 1 N pz 5312 5313 Vector 29 Occ=0.000000D+00 E= 2.236086D+00 5314 MO Center= -2.8D-08, -2.8D-08, 3.3D-01, r^2= 1.4D+00 5315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5316 ----- ------------ --------------- ----- ------------ --------------- 5317 11 1.432503 1 N pz 4 1.257531 1 N s 5318 5 1.151458 1 N s 21 -0.817468 1 N dxx 5319 24 -0.817468 1 N dyy 42 -0.714382 2 H pz 5320 48 -0.714381 3 H pz 54 -0.714381 4 H pz 5321 3 -0.625715 1 N s 38 -0.565306 2 H s 5322 5323 Vector 30 Occ=0.000000D+00 E= 2.339416D+00 5324 MO Center= 1.9D-01, 1.9D-01, 1.0D-01, r^2= 1.6D+00 5325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5326 ----- ------------ --------------- ----- ------------ --------------- 5327 38 1.965064 2 H s 44 -0.991809 3 H s 5328 50 -0.973253 4 H s 31 -0.953826 1 N fxyz 5329 41 -0.717742 2 H py 37 -0.711103 2 H s 5330 40 -0.714051 2 H px 23 -0.579403 1 N dxz 5331 25 -0.573120 1 N dyz 47 0.531517 3 H py 5332 5333 Vector 31 Occ=0.000000D+00 E= 2.339416D+00 5334 MO Center= -1.9D-01, -1.9D-01, 1.0D-01, r^2= 1.6D+00 5335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5336 ----- ------------ --------------- ----- ------------ --------------- 5337 50 -1.707151 4 H s 44 1.696438 3 H s 5338 46 0.906795 3 H px 53 -0.910956 4 H py 5339 49 0.617771 4 H s 43 -0.613894 3 H s 5340 25 -0.579403 1 N dyz 23 0.573120 1 N dxz 5341 29 -0.476913 1 N fxxz 34 0.476913 1 N fyyz 5342 5343 Vector 32 Occ=0.000000D+00 E= 2.366911D+00 5344 MO Center= -4.5D-02, -4.5D-02, 1.6D-01, r^2= 1.6D+00 5345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5346 ----- ------------ --------------- ----- ------------ --------------- 5347 22 2.107448 1 N dxy 38 -1.062148 2 H s 5348 42 0.740365 2 H pz 47 0.696439 3 H py 5349 52 0.696402 4 H px 44 0.531044 3 H s 5350 50 0.531102 4 H s 46 0.507433 3 H px 5351 53 0.507458 4 H py 23 -0.438336 1 N dxz 5352 5353 Vector 33 Occ=0.000000D+00 E= 2.366911D+00 5354 MO Center= 4.5D-02, 4.5D-02, 1.6D-01, r^2= 1.6D+00 5355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5356 ----- ------------ --------------- ----- ------------ --------------- 5357 21 1.053724 1 N dxx 24 -1.053724 1 N dyy 5358 44 -0.919864 3 H s 50 0.919830 4 H s 5359 40 -0.656499 2 H px 41 0.656472 2 H py 5360 48 0.641187 3 H pz 54 -0.641164 4 H pz 5361 47 0.587294 3 H py 52 -0.587338 4 H px 5362 5363 Vector 34 Occ=0.000000D+00 E= 3.024838D+00 5364 MO Center= -2.1D-07, -2.1D-07, 2.5D-01, r^2= 1.7D+00 5365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5366 ----- ------------ --------------- ----- ------------ --------------- 5367 4 5.875767 1 N s 11 2.141139 1 N pz 5368 38 -2.124522 2 H s 44 -2.124523 3 H s 5369 50 -2.124523 4 H s 46 -1.310779 3 H px 5370 53 -1.310779 4 H py 3 -1.057920 1 N s 5371 40 0.959556 2 H px 41 0.959556 2 H py 5372 5373 Vector 35 Occ=0.000000D+00 E= 3.173464D+00 5374 MO Center= 1.3D-01, 1.3D-01, 2.0D-01, r^2= 1.4D+00 5375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5376 ----- ------------ --------------- ----- ------------ --------------- 5377 9 2.957778 1 N px 10 2.957743 1 N py 5378 38 -2.617358 2 H s 22 2.068613 1 N dxy 5379 23 1.789558 1 N dxz 25 1.789537 1 N dyz 5380 44 1.308691 3 H s 50 1.308665 4 H s 5381 40 1.023150 2 H px 41 1.023154 2 H py 5382 5383 Vector 36 Occ=0.000000D+00 E= 3.173464D+00 5384 MO Center= -1.3D-01, -1.3D-01, 2.0D-01, r^2= 1.4D+00 5385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5386 ----- ------------ --------------- ----- ------------ --------------- 5387 9 2.957744 1 N px 10 -2.957778 1 N py 5388 44 2.266691 3 H s 50 -2.266706 4 H s 5389 23 1.789537 1 N dxz 25 -1.789558 1 N dyz 5390 46 1.276567 3 H px 53 -1.276574 4 H py 5391 21 -1.034307 1 N dxx 24 1.034307 1 N dyy 5392 5393 Vector 37 Occ=0.000000D+00 E= 4.050224D+00 5394 MO Center= 4.4D-09, 4.4D-09, -1.6D-01, r^2= 6.5D-01 5395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5396 ----- ------------ --------------- ----- ------------ --------------- 5397 29 1.369312 1 N fxxz 34 1.369312 1 N fyyz 5398 28 -0.913649 1 N fxxy 30 -0.913649 1 N fxyy 5399 36 -0.775586 1 N fzzz 11 0.366947 1 N pz 5400 5 0.343749 1 N s 38 -0.319819 2 H s 5401 44 -0.319818 3 H s 50 -0.319818 4 H s 5402 5403 Vector 38 Occ=0.000000D+00 E= 4.297642D+00 5404 MO Center= -3.7D-02, -3.7D-02, -2.1D-02, r^2= 6.4D-01 5405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5406 ----- ------------ --------------- ----- ------------ --------------- 5407 32 1.662624 1 N fxzz 35 -1.662264 1 N fyzz 5408 17 0.591691 1 N dxz 19 -0.591563 1 N dyz 5409 9 -0.505624 1 N px 10 0.505515 1 N py 5410 44 -0.429656 3 H s 50 0.429602 4 H s 5411 27 -0.400510 1 N fxxx 28 0.400424 1 N fxxy 5412 5413 Vector 39 Occ=0.000000D+00 E= 4.297642D+00 5414 MO Center= 3.7D-02, 3.7D-02, -2.1D-02, r^2= 6.4D-01 5415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5416 ----- ------------ --------------- ----- ------------ --------------- 5417 32 1.662265 1 N fxzz 35 1.662624 1 N fyzz 5418 31 0.764457 1 N fxyz 17 0.591563 1 N dxz 5419 19 0.591690 1 N dyz 9 -0.505515 1 N px 5420 10 -0.505624 1 N py 38 0.496093 2 H s 5421 42 -0.430615 2 H pz 27 -0.400423 1 N fxxx 5422 5423 Vector 40 Occ=0.000000D+00 E= 4.427138D+00 5424 MO Center= -3.2D-08, -3.2D-08, -9.7D-02, r^2= 7.0D-01 5425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5426 ----- ------------ --------------- ----- ------------ --------------- 5427 28 1.930247 1 N fxxy 30 -1.930247 1 N fxyy 5428 27 0.643415 1 N fxxx 33 -0.643415 1 N fyyy 5429 47 -0.333188 3 H py 52 0.333188 4 H px 5430 40 -0.243910 2 H px 41 0.243910 2 H py 5431 46 -0.089277 3 H px 53 0.089277 4 H py 5432 5433 Vector 41 Occ=0.000000D+00 E= 4.460065D+00 5434 MO Center= -3.0D-08, -3.0D-08, 1.0D-02, r^2= 8.2D-01 5435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5436 ----- ------------ --------------- ----- ------------ --------------- 5437 4 5.031062 1 N s 11 -2.891231 1 N pz 5438 3 -2.705305 1 N s 36 2.197578 1 N fzzz 5439 29 1.739754 1 N fxxz 34 1.739754 1 N fyyz 5440 26 -1.706185 1 N dzz 21 -1.408055 1 N dxx 5441 24 -1.408055 1 N dyy 5 0.776758 1 N s 5442 5443 Vector 42 Occ=0.000000D+00 E= 4.508974D+00 5444 MO Center= -4.5D-02, -4.5D-02, -8.6D-02, r^2= 8.8D-01 5445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5446 ----- ------------ --------------- ----- ------------ --------------- 5447 9 2.566379 1 N px 10 2.555625 1 N py 5448 27 -1.424865 1 N fxxx 28 -1.418894 1 N fxxy 5449 30 -1.424865 1 N fxyy 33 -1.418895 1 N fyyy 5450 32 -1.392142 1 N fxzz 35 -1.386308 1 N fyzz 5451 31 1.114647 1 N fxyz 16 0.851474 1 N dxy 5452 5453 Vector 43 Occ=0.000000D+00 E= 4.508974D+00 5454 MO Center= 4.5D-02, 4.5D-02, -8.6D-02, r^2= 8.8D-01 5455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5456 ----- ------------ --------------- ----- ------------ --------------- 5457 9 2.555624 1 N px 10 -2.566378 1 N py 5458 27 -1.418894 1 N fxxx 28 1.424864 1 N fxxy 5459 30 -1.418894 1 N fxyy 33 1.424865 1 N fyyy 5460 32 -1.386305 1 N fxzz 35 1.392139 1 N fyzz 5461 12 -0.760597 1 N px 13 0.763797 1 N py 5462 5463 Vector 44 Occ=0.000000D+00 E= 4.579845D+00 5464 MO Center= -1.5D-07, -1.6D-07, -2.8D-01, r^2= 7.9D-01 5465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5466 ----- ------------ --------------- ----- ------------ --------------- 5467 4 29.730875 1 N s 3 -15.612153 1 N s 5468 26 -8.508788 1 N dzz 21 -7.849859 1 N dxx 5469 24 -7.849859 1 N dyy 5 1.132524 1 N s 5470 15 -0.889647 1 N dxx 18 -0.889647 1 N dyy 5471 29 -0.566406 1 N fxxz 34 -0.566406 1 N fyyz 5472 5473 Vector 45 Occ=0.000000D+00 E= 4.612796D+00 5474 MO Center= -1.6D-03, -1.6D-03, -2.2D-01, r^2= 5.5D-01 5475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5476 ----- ------------ --------------- ----- ------------ --------------- 5477 32 1.282254 1 N fxzz 35 1.281065 1 N fyzz 5478 17 -1.085804 1 N dxz 19 -1.084797 1 N dyz 5479 16 0.920154 1 N dxy 23 0.895099 1 N dxz 5480 25 0.894269 1 N dyz 22 -0.788099 1 N dxy 5481 9 -0.539320 1 N px 10 -0.538819 1 N py 5482 5483 Vector 46 Occ=0.000000D+00 E= 4.612796D+00 5484 MO Center= 1.6D-03, 1.6D-03, -2.2D-01, r^2= 5.5D-01 5485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5486 ----- ------------ --------------- ----- ------------ --------------- 5487 32 1.281068 1 N fxzz 35 -1.282258 1 N fyzz 5488 17 -1.084796 1 N dxz 19 1.085804 1 N dyz 5489 23 0.894268 1 N dxz 25 -0.895098 1 N dyz 5490 9 -0.538824 1 N px 10 0.539325 1 N py 5491 15 -0.460076 1 N dxx 18 0.460076 1 N dyy 5492 5493 Vector 47 Occ=0.000000D+00 E= 4.673769D+00 5494 MO Center= -6.6D-08, -6.6D-08, -8.7D-02, r^2= 7.1D-01 5495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5496 ----- ------------ --------------- ----- ------------ --------------- 5497 4 27.274958 1 N s 3 -14.045961 1 N s 5498 21 -7.487845 1 N dxx 24 -7.487845 1 N dyy 5499 26 -6.626081 1 N dzz 20 -1.302899 1 N dzz 5500 28 -0.526237 1 N fxxy 30 -0.526237 1 N fxyy 5501 36 0.331131 1 N fzzz 5 0.265067 1 N s 5502 5503 Vector 48 Occ=0.000000D+00 E= 4.931228D+00 5504 MO Center= -1.7D-02, -1.7D-02, -1.2D-01, r^2= 6.0D-01 5505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5506 ----- ------------ --------------- ----- ------------ --------------- 5507 29 0.902447 1 N fxxz 34 -0.902447 1 N fyyz 5508 15 -0.823455 1 N dxx 18 0.823455 1 N dyy 5509 9 -0.765578 1 N px 10 0.765833 1 N py 5510 17 0.761826 1 N dxz 19 -0.762080 1 N dyz 5511 21 0.736749 1 N dxx 24 -0.736749 1 N dyy 5512 5513 Vector 49 Occ=0.000000D+00 E= 4.931228D+00 5514 MO Center= 1.7D-02, 1.7D-02, -1.2D-01, r^2= 6.0D-01 5515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5516 ----- ------------ --------------- ----- ------------ --------------- 5517 31 -1.804894 1 N fxyz 16 1.646911 1 N dxy 5518 22 -1.473499 1 N dxy 9 -0.765833 1 N px 5519 10 -0.765578 1 N py 17 0.762079 1 N dxz 5520 19 0.761825 1 N dyz 23 -0.575265 1 N dxz 5521 25 -0.575073 1 N dyz 32 0.541026 1 N fxzz 5522 5523 Vector 50 Occ=0.000000D+00 E= 5.458743D+00 5524 MO Center= -1.3D-01, -1.3D-01, 3.4D-02, r^2= 9.0D-01 5525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5526 ----- ------------ --------------- ----- ------------ --------------- 5527 29 2.127603 1 N fxxz 34 -2.127603 1 N fyyz 5528 44 -1.623712 3 H s 50 1.623700 4 H s 5529 9 -1.491457 1 N px 10 1.491437 1 N py 5530 21 1.300448 1 N dxx 24 -1.300448 1 N dyy 5531 23 -1.222345 1 N dxz 25 1.222329 1 N dyz 5532 5533 Vector 51 Occ=0.000000D+00 E= 5.458744D+00 5534 MO Center= 1.3D-01, 1.3D-01, 3.4D-02, r^2= 9.0D-01 5535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5536 ----- ------------ --------------- ----- ------------ --------------- 5537 31 4.255206 1 N fxyz 22 2.600896 1 N dxy 5538 38 -1.874894 2 H s 9 1.491437 1 N px 5539 10 1.491456 1 N py 37 -1.291653 2 H s 5540 23 1.222329 1 N dxz 25 1.222345 1 N dyz 5541 44 0.937437 3 H s 50 0.937457 4 H s 5542 5543 Vector 52 Occ=0.000000D+00 E= 5.858688D+00 5544 MO Center= 1.5D-08, 1.5D-08, -7.5D-03, r^2= 9.1D-01 5545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5546 ----- ------------ --------------- ----- ------------ --------------- 5547 4 16.499379 1 N s 3 -7.324712 1 N s 5548 26 -3.668793 1 N dzz 21 -2.532864 1 N dxx 5549 24 -2.532864 1 N dyy 28 2.019695 1 N fxxy 5550 30 2.019695 1 N fxyy 29 1.475578 1 N fxxz 5551 34 1.475578 1 N fyyz 38 -1.328655 2 H s 5552 5553 Vector 53 Occ=0.000000D+00 E= 1.188099D+01 5554 MO Center= -1.6D-09, -1.7D-09, -1.2D-01, r^2= 4.2D-01 5555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5556 ----- ------------ --------------- ----- ------------ --------------- 5557 4 19.869275 1 N s 26 -5.521987 1 N dzz 5558 21 -5.380969 1 N dxx 24 -5.380969 1 N dyy 5559 20 -3.232769 1 N dzz 15 -3.206474 1 N dxx 5560 18 -3.206474 1 N dyy 3 -2.764567 1 N s 5561 2 -1.758870 1 N s 5 0.694879 1 N s 5562 5563 Vector 54 Occ=0.000000D+00 E= 5.164909D+01 5564 MO Center= -2.3D-11, -2.3D-11, -1.2D-01, r^2= 1.0D-01 5565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5566 ----- ------------ --------------- ----- ------------ --------------- 5567 3 8.634028 1 N s 2 -3.995583 1 N s 5568 15 -2.599526 1 N dxx 18 -2.599526 1 N dyy 5569 20 -2.605198 1 N dzz 4 -1.831831 1 N s 5570 1 1.688069 1 N s 5 0.886097 1 N s 5571 39 -0.130590 2 H s 45 -0.130590 3 H s 5572 5573 5574 center of mass 5575 -------------- 5576 x = -0.00000000 y = -0.00000000 z = -0.08793827 5577 5578 moments of inertia (a.u.) 5579 ------------------ 5580 6.014242793971 0.000000000000 0.000000000000 5581 0.000000000000 6.014242793971 0.000000000000 5582 0.000000000000 0.000000000000 9.462566422454 5583 5584 Multipole analysis of the density 5585 --------------------------------- 5586 5587 L x y z total alpha beta nuclear 5588 - - - - ----- ----- ---- ------- 5589 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 5590 5591 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 5592 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 5593 1 0 0 1 0.668127 0.334064 0.334064 -0.000000 5594 5595 2 2 0 0 -4.618329 -4.656439 -4.656439 4.694548 5596 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 5597 2 1 0 1 0.000000 0.000000 0.000000 -0.000000 5598 2 0 2 0 -4.618329 -4.656439 -4.656439 4.694548 5599 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 5600 2 0 0 2 -6.848043 -3.965772 -3.965772 1.083501 5601 5602 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh_dat.hess 5603 stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh_dat.fd_ddipole 5604 5605 HESSIAN: the one electron contributions are done in 0.0s 5606 5607 5608 HESSIAN: 2-el 1st deriv. term done in 0.8s 5609 5610 5611 HESSIAN: 2-el 2nd deriv. term done in 1.4s 5612 5613 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh_dat.hess 5614 stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh_dat.fd_ddipole 5615 5616 HESSIAN: the two electron contributions are done in 7.9s 5617 5618 NWChem CPHF Module 5619 ------------------ 5620 5621 5622 scftype = RHF 5623 nclosed = 5 5624 nopen = 0 5625 variables = 245 5626 # of vectors = 12 5627 tolerance = 0.10D-03 5628 level shift = 0.00D+00 5629 max iterations = 50 5630 max subspace = 120 5631 5632 Grid integrated density: 10.000000265882 5633 Requested integration accuracy: 0.10E-13 5634 SCF residual: 2.6436561647150792E-006 5635 5636 5637Iterative solution of linear equations 5638 No. of variables 245 5639 No. of equations 12 5640 Maximum subspace 120 5641 Iterations 50 5642 Convergence 1.0D-04 5643 Start time 65.3 5644 5645 5646 iter nsub residual time 5647 ---- ------ -------- --------- 5648 1 12 2.13D-01 69.4 5649 2 24 6.45D-02 73.5 5650 3 36 4.37D-03 77.6 5651 4 48 4.64D-04 81.7 5652 5 60 3.69D-05 85.6 5653 HESSIAN: the CPHF contributions are done 5654 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh_dat.hess 5655 stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh_dat.fd_ddipole 5656 5657 Derivative Dipole 5658 5659 5660 5661 X vector of derivative dipole (au) [debye/angstrom] 5662 d_dipole_x/<atom= 1,x> = -0.3854 [ -1.8513] 5663 d_dipole_x/<atom= 1,y> = 0.0000 [ 0.0000] 5664 d_dipole_x/<atom= 1,z> = 0.0000 [ 0.0000] 5665 d_dipole_x/<atom= 2,x> = 0.1284 [ 0.6169] 5666 d_dipole_x/<atom= 2,y> = -0.0469 [ -0.2255] 5667 d_dipole_x/<atom= 2,z> = -0.1043 [ -0.5009] 5668 d_dipole_x/<atom= 3,x> = 0.0878 [ 0.4216] 5669 d_dipole_x/<atom= 3,y> = 0.0235 [ 0.1127] 5670 d_dipole_x/<atom= 3,z> = 0.1425 [ 0.6842] 5671 d_dipole_x/<atom= 4,x> = 0.1691 [ 0.8122] 5672 d_dipole_x/<atom= 4,y> = 0.0235 [ 0.1127] 5673 d_dipole_x/<atom= 4,z> = -0.0382 [ -0.1833] 5674 5675 Y vector of derivative dipole (au) [debye/angstrom] 5676 d_dipole_y/<atom= 1,x> = 0.0000 [ 0.0000] 5677 d_dipole_y/<atom= 1,y> = -0.3854 [ -1.8513] 5678 d_dipole_y/<atom= 1,z> = 0.0000 [ 0.0000] 5679 d_dipole_y/<atom= 2,x> = -0.0469 [ -0.2255] 5680 d_dipole_y/<atom= 2,y> = 0.1284 [ 0.6169] 5681 d_dipole_y/<atom= 2,z> = -0.1043 [ -0.5009] 5682 d_dipole_y/<atom= 3,x> = 0.0235 [ 0.1127] 5683 d_dipole_y/<atom= 3,y> = 0.1691 [ 0.8122] 5684 d_dipole_y/<atom= 3,z> = -0.0382 [ -0.1833] 5685 d_dipole_y/<atom= 4,x> = 0.0235 [ 0.1127] 5686 d_dipole_y/<atom= 4,y> = 0.0878 [ 0.4216] 5687 d_dipole_y/<atom= 4,z> = 0.1425 [ 0.6842] 5688 5689 Z vector of derivative dipole (au) [debye/angstrom] 5690 d_dipole_z/<atom= 1,x> = 0.0000 [ 0.0000] 5691 d_dipole_z/<atom= 1,y> = 0.0000 [ 0.0000] 5692 d_dipole_z/<atom= 1,z> = -0.6082 [ -2.9211] 5693 d_dipole_z/<atom= 2,x> = -0.0691 [ -0.3320] 5694 d_dipole_z/<atom= 2,y> = -0.0691 [ -0.3320] 5695 d_dipole_z/<atom= 2,z> = 0.2027 [ 0.9736] 5696 d_dipole_z/<atom= 3,x> = 0.0944 [ 0.4536] 5697 d_dipole_z/<atom= 3,y> = -0.0253 [ -0.1215] 5698 d_dipole_z/<atom= 3,z> = 0.2027 [ 0.9736] 5699 d_dipole_z/<atom= 4,x> = -0.0253 [ -0.1215] 5700 d_dipole_z/<atom= 4,y> = 0.0944 [ 0.4536] 5701 d_dipole_z/<atom= 4,z> = 0.2027 [ 0.9736] 5702 5703 5704 HESSIAN: the Hessian is done 5705 Read old hessian file : ./dft_s12gh_dat.hess 5706 vdW contribution to hessian 5707 5708 1 2 3 4 5 6 7 8 5709 1 0.6613 0.0000 0.0000 -0.2207 -0.1604 -0.1266 -0.3596 0.0802 5710 2 0.0000 0.6613 0.0000 -0.1604 -0.2207 -0.1266 0.0802 -0.0818 5711 3 0.0000 0.0000 0.2207 -0.0865 -0.0865 -0.0736 0.1182 -0.0317 5712 4 -0.2207 -0.1604 -0.0865 0.2375 0.1782 0.1017 -0.0238 -0.0274 5713 5 -0.1604 -0.2207 -0.0865 0.1782 0.2375 0.1017 0.0095 0.0071 5714 6 -0.1266 -0.1266 -0.0736 0.1017 0.1017 0.0730 0.0140 0.0108 5715 7 -0.3596 0.0802 0.1182 -0.0238 0.0095 0.0140 0.3918 -0.0891 5716 8 0.0802 -0.0818 -0.0317 -0.0274 0.0071 0.0108 -0.0891 0.0831 5717 9 0.1729 -0.0463 -0.0736 -0.0176 0.0023 0.0003 -0.1389 0.0372 5718 10 -0.0818 0.0802 -0.0317 0.0071 -0.0274 0.0108 -0.0084 0.0363 5719 11 0.0802 -0.3596 0.1182 0.0095 -0.0238 0.0140 -0.0006 -0.0084 5720 12 -0.0463 0.1729 -0.0736 0.0023 -0.0176 0.0003 0.0067 -0.0164 5721 5722 9 10 11 12 5723 1 0.1729 -0.0818 0.0802 -0.0463 5724 2 -0.0463 0.0802 -0.3596 0.1729 5725 3 -0.0736 -0.0317 0.1182 -0.0736 5726 4 -0.0176 0.0071 0.0095 0.0023 5727 5 0.0023 -0.0274 -0.0238 -0.0176 5728 6 0.0003 0.0108 0.0140 0.0003 5729 7 -0.1389 -0.0084 -0.0006 0.0067 5730 8 0.0372 0.0363 -0.0084 -0.0164 5731 9 0.0730 -0.0164 0.0067 0.0003 5732 10 -0.0164 0.0831 -0.0891 0.0372 5733 11 0.0067 -0.0891 0.3918 -0.1389 5734 12 0.0003 0.0372 -0.1389 0.0730 5735 5736 1 2 3 4 5 6 7 8 5737 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 5738 2 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 5739 3 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 5740 4 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 5741 5 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 5742 6 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 5743 7 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 5744 8 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 5745 9 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 5746 10 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 5747 11 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 5748 12 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 5749 5750 9 10 11 12 5751 1 -0.0000 0.0000 -0.0000 0.0000 5752 2 0.0000 -0.0000 0.0000 -0.0000 5753 3 0.0000 0.0000 -0.0000 0.0000 5754 4 -0.0000 0.0000 0.0000 -0.0000 5755 5 -0.0000 0.0000 0.0000 -0.0000 5756 6 0.0000 0.0000 0.0000 0.0000 5757 7 0.0000 0.0000 -0.0000 0.0000 5758 8 -0.0000 -0.0000 0.0000 -0.0000 5759 9 -0.0000 -0.0000 0.0000 0.0000 5760 10 -0.0000 -0.0000 0.0000 -0.0000 5761 11 0.0000 0.0000 -0.0001 0.0000 5762 12 0.0000 -0.0000 0.0000 -0.0000 5763 5764 1 2 3 4 5 6 7 8 5765 1 0.6613 0.0000 0.0000 -0.2207 -0.1604 -0.1266 -0.3596 0.0802 5766 2 0.0000 0.6613 0.0000 -0.1604 -0.2207 -0.1266 0.0802 -0.0818 5767 3 0.0000 0.0000 0.2207 -0.0865 -0.0865 -0.0736 0.1182 -0.0317 5768 4 -0.2207 -0.1604 -0.0865 0.2374 0.1782 0.1017 -0.0238 -0.0274 5769 5 -0.1604 -0.2207 -0.0865 0.1782 0.2374 0.1017 0.0096 0.0071 5770 6 -0.1266 -0.1266 -0.0736 0.1017 0.1017 0.0730 0.0140 0.0108 5771 7 -0.3596 0.0802 0.1182 -0.0238 0.0096 0.0140 0.3917 -0.0891 5772 8 0.0802 -0.0818 -0.0317 -0.0274 0.0071 0.0108 -0.0891 0.0831 5773 9 0.1729 -0.0463 -0.0736 -0.0176 0.0023 0.0003 -0.1389 0.0372 5774 10 -0.0818 0.0802 -0.0317 0.0071 -0.0274 0.0108 -0.0084 0.0363 5775 11 0.0802 -0.3596 0.1182 0.0096 -0.0238 0.0140 -0.0006 -0.0084 5776 12 -0.0463 0.1729 -0.0736 0.0023 -0.0176 0.0003 0.0067 -0.0164 5777 5778 9 10 11 12 5779 1 0.1729 -0.0818 0.0802 -0.0463 5780 2 -0.0463 0.0802 -0.3596 0.1729 5781 3 -0.0736 -0.0317 0.1182 -0.0736 5782 4 -0.0176 0.0071 0.0096 0.0023 5783 5 0.0023 -0.0274 -0.0238 -0.0176 5784 6 0.0003 0.0108 0.0140 0.0003 5785 7 -0.1389 -0.0084 -0.0006 0.0067 5786 8 0.0372 0.0363 -0.0084 -0.0164 5787 9 0.0730 -0.0164 0.0067 0.0003 5788 10 -0.0164 0.0831 -0.0891 0.0372 5789 11 0.0067 -0.0891 0.3917 -0.1389 5790 12 0.0003 0.0372 -0.1389 0.0730 5791 stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh_dat.hess 5792 New hessian file vdw corrected has been written:./dft_s12gh_dat.hess 5793 s6 = 1.0000000000000000 5794 vdw to hessian contribution is done 5795 5796 5797 Vibrational analysis via the FX method 5798 5799 See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross 5800 5801 Vib: Default input used 5802 5803 Nuclear Hessian passed symmetry test 5804 5805 5806 5807 ---------------------------- Atom information ---------------------------- 5808 atom # X Y Z mass 5809 -------------------------------------------------------------------------- 5810 N 1 1.9132395D-42 3.8264790D-42 -2.1548954D-01 1.4003070D+01 5811 H 2 1.2509394D+00 1.2509394D+00 5.0280892D-01 1.0078250D+00 5812 H 3 -1.7088150D+00 4.5787561D-01 5.0280892D-01 1.0078250D+00 5813 H 4 4.5787561D-01 -1.7088150D+00 5.0280892D-01 1.0078250D+00 5814 -------------------------------------------------------------------------- 5815 5816 5817 5818 5819 ---------------------------------------------------- 5820 MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) 5821 ---------------------------------------------------- 5822 5823 5824 1 2 3 4 5 6 7 8 9 10 5825 ----- ----- ----- ----- ----- 5826 1 4.72263D+01 5827 2 1.71037D-04 4.72263D+01 5828 3 4.21370D-04 4.21171D-04 1.57591D+01 5829 4 -5.87505D+01 -4.26889D+01 -2.30266D+01 2.35585D+02 5830 5 -4.26889D+01 -5.87505D+01 -2.30266D+01 1.76796D+02 2.35585D+02 5831 6 -3.36932D+01 -3.36932D+01 -1.95951D+01 1.00925D+02 1.00925D+02 7.24056D+01 5832 7 -9.57202D+01 2.13445D+01 3.14550D+01 -2.36205D+01 9.48247D+00 1.39279D+01 3.88695D+02 5833 8 2.13445D+01 -2.17808D+01 -8.42836D+00 -2.71687D+01 7.01299D+00 1.07321D+01 -8.83982D+01 8.24749D+01 5834 9 4.60258D+01 -1.23326D+01 -1.95952D+01 -1.74280D+01 2.33031D+00 3.15090D-01 -1.37866D+02 3.69410D+01 7.24057D+01 5835 10 -2.17808D+01 2.13445D+01 -8.42836D+00 7.01299D+00 -2.71687D+01 1.07321D+01 -8.30376D+00 3.60119D+01 -1.62582D+01 8.24749D+01 5836 11 2.13445D+01 -9.57202D+01 3.14550D+01 9.48247D+00 -2.36205D+01 1.39279D+01 -6.39344D-01 -8.30376D+00 6.69592D+00 -8.83982D+01 5837 12 -1.23326D+01 4.60258D+01 -1.95952D+01 2.33031D+00 -1.74280D+01 3.15090D-01 6.69586D+00 -1.62582D+01 3.15090D-01 3.69410D+01 5838 5839 5840 11 12 5841 ----- ----- ----- ----- ----- 5842 11 3.88695D+02 5843 12 -1.37866D+02 7.24057D+01 5844 5845 5846 5847 ------------------------------------------------- 5848 NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES 5849 ------------------------------------------------- 5850 (Frequencies expressed in cm-1) 5851 5852 1 2 3 4 5 6 5853 5854 Frequency -36.83 -36.72 -23.53 -16.65 37.02 37.03 5855 5856 1 0.17401 -0.17431 0.00013 0.00214 0.02018 0.01898 5857 2 -0.17433 -0.17399 -0.00013 0.00216 0.01906 -0.02010 5858 3 0.00002 0.00302 0.00001 0.24234 0.00022 0.00001 5859 4 0.15379 -0.15384 -0.40653 0.00212 -0.19158 -0.18072 5860 5 -0.15405 -0.15357 0.40654 0.00207 -0.18105 0.19127 5861 6 -0.00008 -0.06820 0.00001 0.24252 0.71805 -0.02033 5862 7 0.15362 -0.15383 -0.14872 0.00208 -0.19146 -0.18120 5863 8 -0.15332 -0.15355 -0.55563 0.00212 -0.18057 0.19134 5864 9 -0.06190 0.03871 -0.00000 0.24221 -0.37631 -0.61145 5865 10 0.15305 -0.15380 0.55564 0.00206 -0.19109 -0.18082 5866 11 -0.15388 -0.15356 0.14872 0.00206 -0.18091 0.19174 5867 12 0.06203 0.03854 0.00004 0.24214 -0.34108 0.63181 5868 5869 7 8 9 10 11 12 5870 5871 Frequency 1052.92 1679.00 1679.00 3528.51 3661.10 3661.10 5872 5873 1 0.00000 0.03776 0.05276 0.00000 -0.05377 -0.05365 5874 2 0.00000 -0.05276 0.03776 -0.00000 0.05365 -0.05377 5875 3 0.10627 -0.00000 0.00000 -0.03721 -0.00000 -0.00000 5876 4 0.13436 -0.53060 0.01000 0.38382 -0.01481 0.51289 5877 5 0.13436 0.49900 0.18066 0.38382 0.01587 0.51285 5878 6 -0.49228 0.03979 -0.24008 0.17231 0.00029 0.28549 5879 7 -0.18353 0.22325 -0.06376 -0.52431 0.60989 0.34481 5880 8 0.04918 0.42524 -0.57319 0.14049 -0.15221 -0.11185 5881 9 -0.49228 0.18802 0.15450 0.17231 -0.24739 -0.14249 5882 10 0.04918 -0.21756 -0.67973 0.14049 0.15198 -0.11216 5883 11 -0.18353 -0.19074 -0.13238 -0.52431 -0.60918 0.34606 5884 12 -0.49228 -0.22781 0.08558 0.17231 0.24710 -0.14300 5885 5886 5887 5888 ---------------------------------------------------------------------------- 5889 Normal Eigenvalue || Derivative Dipole Moments (debye/angs) 5890 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] 5891 ------ ---------- || ------------------ ------------------ ----------------- 5892 1 -36.833 || -0.092 0.092 0.000 5893 2 -36.716 || 0.092 0.091 -0.000 5894 3 -23.530 || -0.000 0.000 0.000 5895 4 -16.647 || -0.000 -0.000 -0.000 5896 5 37.020 || -0.946 -0.894 0.000 5897 6 37.028 || -0.894 0.946 -0.000 5898 7 1052.920 || 0.000 0.000 2.016 5899 8 1679.000 || -0.415 0.580 0.000 5900 9 1679.000 || -0.580 -0.415 -0.000 5901 10 3528.514 || -0.000 -0.000 -0.153 5902 11 3661.098 || 0.167 -0.166 -0.000 5903 12 3661.098 || 0.166 0.167 -0.000 5904 ---------------------------------------------------------------------------- 5905 5906 5907 5908 5909 5910 ---------------------------------------------------------------------------- 5911 Normal Eigenvalue || Infra Red Intensities 5912 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] 5913 ------ ---------- || -------------- ----------------- ---------- ----------- 5914 1 -36.833 || 0.000732 0.017 0.714 0.235 5915 2 -36.716 || 0.000726 0.017 0.707 0.232 5916 3 -23.530 || 0.000000 0.000 0.000 0.000 5917 4 -16.647 || 0.000000 0.000 0.000 0.000 5918 5 37.020 || 0.073427 1.694 71.580 23.530 5919 6 37.028 || 0.073420 1.694 71.574 23.528 5920 7 1052.920 || 0.176162 4.064 171.732 56.453 5921 8 1679.000 || 0.022085 0.510 21.529 7.077 5922 9 1679.000 || 0.022085 0.510 21.529 7.077 5923 10 3528.514 || 0.001011 0.023 0.985 0.324 5924 11 3661.098 || 0.002408 0.056 2.347 0.772 5925 12 3661.098 || 0.002408 0.056 2.347 0.772 5926 ---------------------------------------------------------------------------- 5927 5928 5929 5930 5931 5932 Vibrational analysis via the FX method 5933 --- with translations and rotations projected out --- 5934 --- via the Eckart algorithm --- 5935 Projected Nuclear Hessian trans-rot subspace norm:4.4404D-33 5936 (should be close to zero!) 5937 5938 -------------------------------------------------------- 5939 MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) 5940 -------------------------------------------------------- 5941 5942 5943 1 2 3 4 5 6 7 8 9 10 5944 ----- ----- ----- ----- ----- 5945 1 4.72473D+01 5946 2 7.74982D-05 4.72473D+01 5947 3 2.17439D-04 2.17633D-04 1.57641D+01 5948 4 -5.87050D+01 -4.26879D+01 -2.30266D+01 2.35537D+02 5949 5 -4.26879D+01 -5.87050D+01 -2.30266D+01 1.76799D+02 2.35537D+02 5950 6 -3.37092D+01 -3.37092D+01 -1.95872D+01 1.00950D+02 1.00950D+02 7.24372D+01 5951 7 -9.56737D+01 2.13438D+01 3.14542D+01 -2.36679D+01 9.48285D+00 1.39490D+01 3.88650D+02 5952 8 2.13438D+01 -2.17363D+01 -8.42850D+00 -2.71623D+01 6.95428D+00 1.07525D+01 -8.83994D+01 8.24248D+01 5953 9 4.60468D+01 -1.23385D+01 -1.95868D+01 -1.74555D+01 2.33745D+00 2.87259D-01 -1.37899D+02 3.69503D+01 7.24359D+01 5954 10 -2.17363D+01 2.13438D+01 -8.42850D+00 6.95428D+00 -2.71623D+01 1.07525D+01 -8.35679D+00 3.60024D+01 -1.62855D+01 8.24248D+01 5955 11 2.13438D+01 -9.56737D+01 3.14542D+01 9.48285D+00 -2.36679D+01 1.39490D+01 -6.42753D-01 -8.35679D+00 6.70408D+00 -8.83994D+01 5956 12 -1.23385D+01 4.60468D+01 -1.95868D+01 2.33745D+00 -1.74555D+01 2.87259D-01 6.70407D+00 -1.62855D+01 2.86799D-01 3.69503D+01 5957 5958 5959 11 12 5960 ----- ----- ----- ----- ----- 5961 11 3.88650D+02 5962 12 -1.37899D+02 7.24359D+01 5963 5964 center of mass 5965 -------------- 5966 x = -0.00000000 y = -0.00000000 z = -0.08793827 5967 5968 moments of inertia (a.u.) 5969 ------------------ 5970 6.014242793971 0.000000000000 0.000000000000 5971 0.000000000000 6.014242793971 0.000000000000 5972 0.000000000000 0.000000000000 9.462566422454 5973 5974 Rotational Constants 5975 -------------------- 5976 A= 10.009602 cm-1 ( 14.401262 K) 5977 B= 10.009602 cm-1 ( 14.401262 K) 5978 C= 6.361929 cm-1 ( 9.153192 K) 5979 5980 5981 Temperature = 298.15K 5982 frequency scaling parameter = 1.0000 5983 5984 Zero-Point correction to Energy = 21.805 kcal/mol ( 0.034749 au) 5985 Thermal correction to Energy = 23.604 kcal/mol ( 0.037615 au) 5986 Thermal correction to Enthalpy = 24.196 kcal/mol ( 0.038559 au) 5987 5988 Total Entropy = 45.925 cal/mol-K 5989 - Translational = 34.425 cal/mol-K (mol. weight = 17.0265) 5990 - Rotational = 11.413 cal/mol-K (symmetry # = 3) 5991 - Vibrational = 0.087 cal/mol-K 5992 5993 Cv (constant volume heat capacity) = 6.361 cal/mol-K 5994 - Translational = 2.979 cal/mol-K 5995 - Rotational = 2.979 cal/mol-K 5996 - Vibrational = 0.402 cal/mol-K 5997 5998 5999 6000 ------------------------------------------------- 6001 NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES 6002 ------------------------------------------------- 6003 (Projected Frequencies expressed in cm-1) 6004 6005 1 2 3 4 5 6 6006 6007 P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00 6008 6009 1 0.03267 -0.00076 -0.01802 -0.24254 0.03335 0.01040 6010 2 -0.00252 0.24236 0.00514 -0.00058 0.02121 -0.04708 6011 3 0.00079 0.00113 0.20752 0.00174 0.10098 0.07393 6012 4 -0.38048 0.00029 0.12114 -0.28085 -0.20258 -0.05267 6013 5 0.40474 0.24530 -0.03433 0.05272 -0.09263 0.21355 6014 6 0.01102 -0.00582 0.03391 -0.02436 0.71011 -0.27012 6015 7 -0.12496 0.00233 0.12434 -0.24762 -0.20766 -0.05825 6016 8 -0.54888 0.23771 -0.04627 -0.07130 -0.07365 0.23436 6017 9 -0.02592 0.01143 0.57895 0.03472 -0.41191 -0.26879 6018 10 0.57314 0.00789 0.13308 -0.15683 -0.22155 -0.07348 6019 11 0.14922 0.24327 -0.03753 0.01949 -0.08754 0.21913 6020 12 0.01726 -0.00221 0.00969 -0.00515 0.00474 0.76070 6021 6022 7 8 9 10 11 12 6023 6024 P.Frequency 1052.54 1678.68 1678.69 3528.51 3660.98 3660.98 6025 6026 1 -0.00000 0.04586 0.04588 0.00000 -0.05371 -0.05369 6027 2 -0.00000 -0.04588 0.04586 0.00000 0.05369 -0.05371 6028 3 0.10629 0.00000 0.00000 -0.03720 -0.00000 -0.00000 6029 4 0.13435 -0.52168 0.09666 0.38382 -0.01538 0.51285 6030 5 0.13435 0.52164 0.09684 0.38382 0.01547 0.51284 6031 6 -0.49226 0.00004 -0.24400 0.17230 0.00003 0.28562 6032 7 -0.18352 0.20994 -0.09925 -0.52432 0.60955 0.34532 6033 8 0.04919 0.32574 -0.63478 0.14049 -0.15204 -0.11209 6034 9 -0.49227 0.21128 0.12202 0.17231 -0.24737 -0.14278 6035 10 0.04919 -0.32552 -0.63489 0.14049 0.15202 -0.11212 6036 11 -0.18352 -0.20991 -0.09932 -0.52432 -0.60949 0.34544 6037 12 -0.49227 -0.21132 0.12195 0.17231 0.24734 -0.14283 6038 6039 6040 6041 ---------------------------------------------------------------------------- 6042 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) 6043 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] 6044 ------ ---------- || ------------------ ------------------ ----------------- 6045 1 -0.000 || -0.045 0.019 -0.000 6046 2 -0.000 || 0.019 -0.001 0.000 6047 3 -0.000 || 0.644 -0.199 -0.000 6048 4 0.000 || 0.063 0.004 -0.000 6049 5 0.000 || -1.090 -0.473 -0.000 6050 6 0.000 || -0.321 1.204 -0.000 6051 7 1052.539 || -0.000 -0.000 2.016 6052 8 1678.683 || -0.504 0.504 -0.000 6053 9 1678.686 || -0.504 -0.504 -0.000 6054 10 3528.512 || -0.000 -0.000 -0.153 6055 11 3660.976 || 0.166 -0.166 -0.000 6056 12 3660.978 || 0.166 0.166 0.000 6057 ---------------------------------------------------------------------------- 6058 6059 6060 6061 6062 6063 ---------------------------------------------------------------------------- 6064 Normal Eigenvalue || Projected Infra Red Intensities 6065 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] 6066 ------ ---------- || -------------- ----------------- ---------- ----------- 6067 1 -0.000 || 0.000104 0.002 0.101 0.033 6068 2 -0.000 || 0.000016 0.000 0.015 0.005 6069 3 -0.000 || 0.019706 0.455 19.211 6.315 6070 4 0.000 || 0.000174 0.004 0.169 0.056 6071 5 0.000 || 0.061177 1.411 59.639 19.605 6072 6 0.000 || 0.067276 1.552 65.584 21.559 6073 7 1052.539 || 0.176162 4.064 171.731 56.453 6074 8 1678.683 || 0.022018 0.508 21.464 7.056 6075 9 1678.686 || 0.022018 0.508 21.464 7.056 6076 10 3528.512 || 0.001011 0.023 0.986 0.324 6077 11 3660.976 || 0.002401 0.055 2.340 0.769 6078 12 3660.978 || 0.002401 0.055 2.340 0.769 6079 ---------------------------------------------------------------------------- 6080 6081 6082 6083 vib:animation F 6084 6085 Task times cpu: 32.4s wall: 34.2s 6086 6087 6088 NWChem Input Module 6089 ------------------- 6090 6091 6092 6093 Scaling coordinates for geometry "geometry" by 1.889725989 6094 (inverse scale = 0.529177249) 6095 6096 C1 symmetry detected 6097 6098 ------ 6099 auto-z 6100 ------ 6101 autoz: The atoms group into disjoint clusters 6102 cluster 1: 1 2 3 6103 cluster 2: 4 5 6 7 6104 Connecting clusters 1 2 via atoms 2 4 r = 1.99 6105 autoz: regenerating connections with new bonds 6106 Looking for out-of-plane bends 6107 no constraints, skipping 0.0000000000000000 6108 no constraints, skipping 0.0000000000000000 6109 6110 6111 Geometry "geometry" -> " " 6112 --------------------------------- 6113 6114 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6115 6116 No. Tag Charge X Y Z 6117 ---- ---------------- ---------- -------------- -------------- -------------- 6118 1 O 8.0000 0.07478265 -1.57490848 0.00004430 6119 2 H 1.0000 0.00626427 -0.59669880 0.00075864 6120 3 H 1.0000 -0.84592226 -1.87245777 -0.00200952 6121 4 N 7.0000 0.00461194 1.39357523 -0.00024054 6122 5 H 1.0000 0.09842187 1.76789796 -0.94136081 6123 6 H 1.0000 -0.74885031 1.90972322 0.44794514 6124 7 H 1.0000 0.85954165 1.63577660 0.49599592 6125 6126 Atomic Mass 6127 ----------- 6128 6129 O 15.994910 6130 H 1.007825 6131 N 14.003070 6132 6133 6134 Effective nuclear repulsion energy (a.u.) 38.5635771345 6135 6136 Nuclear Dipole moment (a.u.) 6137 ---------------------------- 6138 X Y Z 6139 ---------------- ---------------- ---------------- 6140 0.0000000000 0.0000000000 0.0000000000 6141 6142 6143 6144 Z-matrix (autoz) 6145 -------- 6146 6147 Units are Angstrom for bonds and degrees for angles 6148 6149 Type Name I J K L M Value 6150 ----------- -------- ----- ----- ----- ----- ----- ---------- 6151 1 Stretch 1 2 0.98061 6152 2 Stretch 1 3 0.96759 6153 3 Stretch 2 4 1.99027 6154 4 Stretch 4 5 1.01717 6155 5 Stretch 4 6 1.01734 6156 6 Stretch 4 7 1.01775 6157 7 Bend 1 4 5 111.45758 6158 8 Bend 1 4 6 121.64589 6159 9 Bend 1 4 7 102.59233 6160 10 Bend 2 4 5 111.61658 6161 11 Bend 2 4 6 120.51361 6162 12 Bend 2 4 7 103.71160 6163 13 Bend 2 1 3 103.90290 6164 14 Bend 4 1 3 106.55537 6165 15 Bend 5 4 6 106.81049 6166 16 Bend 5 4 7 106.62341 6167 17 Bend 6 4 7 106.65414 6168 18 Torsion 3 1 4 5 -96.09527 6169 19 Torsion 3 1 4 6 31.29674 6170 20 Torsion 3 1 4 7 150.15363 6171 21 Torsion 1 3 2 4 179.85914 6172 22 Torsion 1 2 5 4 -169.71400 6173 23 Torsion 1 2 6 4 172.83573 6174 24 Torsion 1 2 7 4 175.54149 6175 6176 6177 XYZ format geometry 6178 ------------------- 6179 7 6180 geometry 6181 O 0.07478265 -1.57490848 0.00004430 6182 H 0.00626427 -0.59669880 0.00075864 6183 H -0.84592226 -1.87245777 -0.00200952 6184 N 0.00461194 1.39357523 -0.00024054 6185 H 0.09842187 1.76789796 -0.94136081 6186 H -0.74885031 1.90972322 0.44794514 6187 H 0.85954165 1.63577660 0.49599592 6188 6189 ============================================================================== 6190 internuclear distances 6191 ------------------------------------------------------------------------------ 6192 center one | center two | atomic units | angstroms 6193 ------------------------------------------------------------------------------ 6194 2 H | 1 O | 1.85308 | 0.98061 6195 3 H | 1 O | 1.82849 | 0.96759 6196 5 H | 4 N | 1.92216 | 1.01717 6197 6 H | 4 N | 1.92250 | 1.01734 6198 7 H | 4 N | 1.92327 | 1.01775 6199 ------------------------------------------------------------------------------ 6200 number of included internuclear distances: 5 6201 ============================================================================== 6202 6203 6204 6205 ============================================================================== 6206 internuclear angles 6207 ------------------------------------------------------------------------------ 6208 center 1 | center 2 | center 3 | degrees 6209 ------------------------------------------------------------------------------ 6210 2 H | 1 O | 3 H | 103.90 6211 5 H | 4 N | 6 H | 106.81 6212 5 H | 4 N | 7 H | 106.62 6213 6 H | 4 N | 7 H | 106.65 6214 ------------------------------------------------------------------------------ 6215 number of included internuclear angles: 4 6216 ============================================================================== 6217 6218 6219 6220 6221 NWChem DFT Module 6222 ----------------- 6223 6224 6225 (CAM-)S12g/(CAM-)S12h gradients/frequencies 6226 6227 6228 6229 6230 Summary of "ao basis" -> "ao basis" (cartesian) 6231 ------------------------------------------------------------------------------ 6232 Tag Description Shells Functions and Types 6233 ---------------- ------------------------------ ------ --------------------- 6234 O def2-tzvp 11 36 5s3p2d1f 6235 H def2-tzvp 4 6 3s1p 6236 N def2-tzvp 11 36 5s3p2d1f 6237 6238 6239 Caching 1-el integrals 6240 6241 General Information 6242 ------------------- 6243 SCF calculation type: DFT 6244 Wavefunction type: closed shell. 6245 No. of atoms : 7 6246 No. of electrons : 20 6247 Alpha electrons : 10 6248 Beta electrons : 10 6249 Charge : 0 6250 Spin multiplicity: 1 6251 Use of symmetry is: off; symmetry adaption is: off 6252 Maximum number of iterations: 99 6253 This is a Direct SCF calculation. 6254 AO basis - number of functions: 102 6255 number of shells: 42 6256 Convergence on energy requested: 1.00D-07 6257 Convergence on density requested: 1.00D-05 6258 Convergence on gradient requested: 5.00D-04 6259 6260 XC Information 6261 -------------- 6262 S12h Method XC Functional 6263 Hartree-Fock (Exact) Exchange 0.250 6264 Slater Exchange Functional 0.769 local 6265 S12h(GGA-part) Exchange Functional 0.750 non-local 6266 Perdew 1991 LDA Correlation Functional 1.000 local 6267 PerdewBurkeErnz. Correlation Functional 1.000 non-local 6268 6269 Grid Information 6270 ---------------- 6271 Grid used for XC integration: fine 6272 Radial quadrature: Mura-Knowles 6273 Angular quadrature: Lebedev. 6274 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6275 --- ---------- --------- --------- --------- 6276 O 0.60 70 12.0 590 6277 H 0.35 60 13.0 590 6278 N 0.65 70 12.0 590 6279 Grid pruning is: on 6280 Number of quadrature shells: 440 6281 Spatial weights used: Erf1 6282 6283 Convergence Information 6284 ----------------------- 6285 Convergence aids based upon iterative change in 6286 total energy or number of iterations. 6287 Levelshifting, if invoked, occurs when the 6288 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6289 DIIS, if invoked, will attempt to extrapolate 6290 using up to (NFOCK): 10 stored Fock matrices. 6291 6292 Damping( 0%) Levelshifting(0.5) DIIS 6293 --------------- ------------------- --------------- 6294 dE on: start ASAP start 6295 dE off: 2 iters 99 iters 99 iters 6296 6297 6298 Screening Tolerance Information 6299 ------------------------------- 6300 Density screening/tol_rho: 1.00D-11 6301 AO Gaussian exp screening on grid/accAOfunc: 16 6302 CD Gaussian exp screening on grid/accCDfunc: 20 6303 XC Gaussian exp screening on grid/accXCfunc: 20 6304 Schwarz screening/accCoul: 1.00D-12 6305 6306 Dispersion Parameters 6307 --------------------- 6308 6309 DFT-D3 Model 6310 s8 scale factor : 1.000000000000 6311 sr6 scale factor : 0.377058160000 6312 sr8 scale factor : 1.077352220000 6313 vdW contrib : 1.000000000000 6314 6315 6316 DFT-D3 Model 6317 s8 scale factor : -0.001036183259 6318 sr6 scale factor : 6319 6320 !! nbf/nmo/basis-name mismatch 6321 nbf= 102 nbf_file= 54 6322 nmo= 102 nmo_file= 54 6323 basis="ao basis" basis_file="ao basis" 6324 6325 Either an incorrect movecs file was specified, or linear dependence has changed, 6326 or the basis name was changed. 6327 6328 Loading old vectors from job with title : 6329 6330(CAM-)S12g/(CAM-)S12h gradients/frequencies 6331 6332 6333 Load of old vectors failed. Forcing atomic density guess 6334 6335 6336 Superposition of Atomic Density Guess 6337 ------------------------------------- 6338 6339 Sum of atomic energies: -131.59490507 6340 6341 Non-variational initial energy 6342 ------------------------------ 6343 6344 Total energy = -132.177091 6345 1-e energy = -254.866382 6346 2-e energy = 84.125714 6347 HOMO = -0.390060 6348 LUMO = 0.044432 6349 6350 Time after variat. SCF: 85.9 6351 Time prior to 1st pass: 85.9 6352 6353 Grid_pts file = ./dft_s12gh_dat.gridpts.0 6354 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6355 Max. records in memory = 48 Max. recs in file = 506625431 6356 6357 Grid integrated density: 19.999999864130 6358 Requested integration accuracy: 0.10E-13 6359 6360 Memory utilization after 1st SCF pass: 6361 Heap Space remaining (MW): 124.72 124724372 6362 Stack Space remaining (MW): 208.70 208703820 6363 6364 convergence iter energy DeltaE RMS-Dens Diis-err time 6365 ---------------- ----- ----------------- --------- --------- --------- ------ 6366 d= 0,ls=0.0,diis 1 -132.9701121902 -1.72D+02 7.58D-03 8.34D-01 87.9 6367 Grid integrated density: 19.999999815099 6368 Requested integration accuracy: 0.10E-13 6369 d= 0,ls=0.0,diis 2 -132.9637435924 6.37D-03 3.96D-03 7.47D-01 89.7 6370 Grid integrated density: 19.999999858840 6371 Requested integration accuracy: 0.10E-13 6372 d= 0,ls=0.0,diis 3 -133.0248475618 -6.11D-02 8.14D-04 5.66D-02 91.4 6373 Grid integrated density: 19.999999848180 6374 Requested integration accuracy: 0.10E-13 6375 d= 0,ls=0.0,diis 4 -133.0292981199 -4.45D-03 1.97D-04 1.46D-03 93.1 6376 Grid integrated density: 19.999999849152 6377 Requested integration accuracy: 0.10E-13 6378 d= 0,ls=0.0,diis 5 -133.0294072562 -1.09D-04 6.43D-05 2.99D-04 95.0 6379 Grid integrated density: 19.999999848948 6380 Requested integration accuracy: 0.10E-13 6381 d= 0,ls=0.0,diis 6 -133.0294365984 -2.93D-05 4.82D-06 7.56D-07 96.7 6382 Grid integrated density: 19.999999848949 6383 Requested integration accuracy: 0.10E-13 6384 d= 0,ls=0.0,diis 7 -133.0294366717 -7.33D-08 1.15D-06 3.64D-08 98.3 6385 6386 6387 Total DFT energy = -133.029436671661 6388 One electron energy = -257.778160880347 6389 Coulomb energy = 103.531963012651 6390 Exchange-Corr. energy = -17.345779755220 6391 Nuclear repulsion energy = 38.563577134515 6392 6393 Dispersion correction = -0.001036183259 6394 6395 Numeric. integr. density = 19.999999848949 6396 6397 Total iterative time = 12.5s 6398 6399 6400 6401 DFT Final Molecular Orbital Analysis 6402 ------------------------------------ 6403 6404 Vector 1 Occ=2.000000D+00 E=-1.917499D+01 6405 MO Center= 7.5D-02, -1.6D+00, 4.4D-05, r^2= 1.5D-02 6406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6407 ----- ------------ --------------- ----- ------------ --------------- 6408 2 0.636218 1 O s 1 0.436495 1 O s 6409 4 -0.087124 1 O s 3 0.075902 1 O s 6410 6411 Vector 2 Occ=2.000000D+00 E=-1.439950D+01 6412 MO Center= 4.6D-03, 1.4D+00, -2.4D-04, r^2= 2.0D-02 6413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6414 ----- ------------ --------------- ----- ------------ --------------- 6415 50 0.622560 4 N s 49 0.449900 4 N s 6416 52 -0.093373 4 N s 51 0.081853 4 N s 6417 6418 Vector 3 Occ=2.000000D+00 E=-9.972726D-01 6419 MO Center= -9.0D-02, -1.5D+00, -1.8D-04, r^2= 5.2D-01 6420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6421 ----- ------------ --------------- ----- ------------ --------------- 6422 4 0.509027 1 O s 3 0.281499 1 O s 6423 2 -0.224249 1 O s 5 0.154965 1 O s 6424 1 -0.097458 1 O s 43 0.094851 3 H s 6425 37 0.088626 2 H s 44 0.076921 3 H s 6426 38 0.069163 2 H s 6 -0.067482 1 O px 6427 6428 Vector 4 Occ=2.000000D+00 E=-9.053232D-01 6429 MO Center= 3.6D-02, 1.6D+00, 2.8D-04, r^2= 7.1D-01 6430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6431 ----- ------------ --------------- ----- ------------ --------------- 6432 52 0.485100 4 N s 51 0.253101 4 N s 6433 50 -0.207744 4 N s 53 0.119121 4 N s 6434 49 -0.094956 4 N s 85 0.089479 5 H s 6435 91 0.089574 6 H s 97 0.089303 7 H s 6436 98 0.084191 7 H s 86 0.083711 5 H s 6437 6438 Vector 5 Occ=2.000000D+00 E=-5.060738D-01 6439 MO Center= -6.7D-02, -2.8D-01, 6.7D-02, r^2= 3.0D+00 6440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6441 ----- ------------ --------------- ----- ------------ --------------- 6442 7 0.241227 1 O py 54 0.201638 4 N px 6443 10 0.182731 1 O py 6 0.165707 1 O px 6444 44 -0.148936 3 H s 57 0.146654 4 N px 6445 38 0.137827 2 H s 92 -0.132581 6 H s 6446 9 0.122436 1 O px 43 -0.114778 3 H s 6447 6448 Vector 6 Occ=2.000000D+00 E=-5.008077D-01 6449 MO Center= 1.7D-02, 1.5D+00, -1.8D-01, r^2= 1.0D+00 6450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6451 ----- ------------ --------------- ----- ------------ --------------- 6452 56 0.343902 4 N pz 59 0.250788 4 N pz 6453 86 -0.230516 5 H s 85 -0.172261 5 H s 6454 62 0.142718 4 N pz 92 0.126591 6 H s 6455 98 0.102006 7 H s 91 0.093454 6 H s 6456 97 0.076434 7 H s 87 -0.070729 5 H s 6457 6458 Vector 7 Occ=2.000000D+00 E=-4.976232D-01 6459 MO Center= 1.3D-02, 4.7D-01, 1.1D-01, r^2= 3.0D+00 6460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6461 ----- ------------ --------------- ----- ------------ --------------- 6462 54 0.274547 4 N px 57 0.200905 4 N px 6463 7 -0.188900 1 O py 98 0.175764 7 H s 6464 10 -0.143452 1 O py 92 -0.143527 6 H s 6465 97 0.132465 7 H s 6 -0.128361 1 O px 6466 44 0.113950 3 H s 60 0.114362 4 N px 6467 6468 Vector 8 Occ=2.000000D+00 E=-3.728336D-01 6469 MO Center= 1.0D-01, -1.3D+00, 1.4D-04, r^2= 1.5D+00 6470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6471 ----- ------------ --------------- ----- ------------ --------------- 6472 6 0.327171 1 O px 9 0.247604 1 O px 6473 7 -0.196198 1 O py 5 0.194745 1 O s 6474 12 0.186233 1 O px 4 0.163370 1 O s 6475 10 -0.147496 1 O py 3 0.141512 1 O s 6476 13 -0.132060 1 O py 44 -0.132164 3 H s 6477 6478 Vector 9 Occ=2.000000D+00 E=-3.093979D-01 6479 MO Center= 4.2D-03, 8.6D-01, -5.5D-04, r^2= 1.9D+00 6480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6481 ----- ------------ --------------- ----- ------------ --------------- 6482 55 0.368956 4 N py 61 0.321313 4 N py 6483 58 0.309284 4 N py 7 0.161766 1 O py 6484 53 -0.159128 4 N s 52 -0.141074 4 N s 6485 51 -0.117493 4 N s 10 0.112274 1 O py 6486 13 0.097601 1 O py 6 -0.085534 1 O px 6487 6488 Vector 10 Occ=2.000000D+00 E=-2.880488D-01 6489 MO Center= 5.0D-02, -1.6D+00, 7.8D-05, r^2= 6.9D-01 6490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6491 ----- ------------ --------------- ----- ------------ --------------- 6492 8 0.467836 1 O pz 11 0.372547 1 O pz 6493 14 0.346781 1 O pz 23 -0.037793 1 O dxz 6494 86 0.027511 5 H s 48 0.026199 3 H pz 6495 6496 Vector 11 Occ=0.000000D+00 E= 1.546662D-02 6497 MO Center= -2.3D-02, 1.6D+00, 6.5D-03, r^2= 5.4D+00 6498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6499 ----- ------------ --------------- ----- ------------ --------------- 6500 53 2.149467 4 N s 93 -0.993326 6 H s 6501 87 -0.940124 5 H s 99 -0.907284 7 H s 6502 52 0.559280 4 N s 5 0.407764 1 O s 6503 39 -0.308171 2 H s 61 0.290708 4 N py 6504 45 -0.288325 3 H s 69 -0.222760 4 N dxx 6505 6506 Vector 12 Occ=0.000000D+00 E= 7.537243D-02 6507 MO Center= -1.0D+00, -1.6D+00, -2.0D-02, r^2= 4.4D+00 6508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6509 ----- ------------ --------------- ----- ------------ --------------- 6510 45 1.589118 3 H s 5 -1.103585 1 O s 6511 53 0.718571 4 N s 12 0.452131 1 O px 6512 4 -0.435310 1 O s 87 -0.405266 5 H s 6513 99 -0.356375 7 H s 93 -0.243837 6 H s 6514 6 0.172160 1 O px 21 0.169984 1 O dxx 6515 6516 Vector 13 Occ=0.000000D+00 E= 1.017282D-01 6517 MO Center= -5.9D-01, 2.1D+00, 7.6D-02, r^2= 4.3D+00 6518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6519 ----- ------------ --------------- ----- ------------ --------------- 6520 93 2.165551 6 H s 87 -1.436658 5 H s 6521 60 0.764462 4 N px 99 -0.705810 7 H s 6522 62 -0.632945 4 N pz 54 0.193496 4 N px 6523 61 -0.164117 4 N py 56 -0.161261 4 N pz 6524 92 -0.105682 6 H s 39 -0.098859 2 H s 6525 6526 Vector 14 Occ=0.000000D+00 E= 1.041619D-01 6527 MO Center= 8.1D-01, 1.8D+00, -5.8D-02, r^2= 4.2D+00 6528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6529 ----- ------------ --------------- ----- ------------ --------------- 6530 99 2.079673 7 H s 87 -1.648227 5 H s 6531 62 -0.769006 4 N pz 60 -0.618143 4 N px 6532 93 -0.410364 6 H s 56 -0.197560 4 N pz 6533 54 -0.159682 4 N px 61 0.119835 4 N py 6534 98 -0.100708 7 H s 86 0.082312 5 H s 6535 6536 Vector 15 Occ=0.000000D+00 E= 2.093115D-01 6537 MO Center= -2.8D-02, -5.5D-01, -3.2D-03, r^2= 4.3D+00 6538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6539 ----- ------------ --------------- ----- ------------ --------------- 6540 39 2.988559 2 H s 45 -1.386344 3 H s 6541 13 -0.830848 1 O py 5 -0.825739 1 O s 6542 61 0.559650 4 N py 99 -0.466951 7 H s 6543 87 -0.383534 5 H s 93 -0.282047 6 H s 6544 4 -0.279790 1 O s 7 -0.219103 1 O py 6545 6546 Vector 16 Occ=0.000000D+00 E= 2.711356D-01 6547 MO Center= -5.6D-02, 9.2D-01, -1.1D-01, r^2= 3.3D+00 6548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6549 ----- ------------ --------------- ----- ------------ --------------- 6550 60 1.508382 4 N px 92 1.301046 6 H s 6551 98 -0.934054 7 H s 44 0.464600 3 H s 6552 12 0.430482 1 O px 39 -0.423455 2 H s 6553 62 -0.413824 4 N pz 86 -0.413094 5 H s 6554 70 0.212426 4 N dxy 71 0.199338 4 N dxz 6555 6556 Vector 17 Occ=0.000000D+00 E= 2.750820D-01 6557 MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.1D+00 6558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6559 ----- ------------ --------------- ----- ------------ --------------- 6560 62 1.567968 4 N pz 86 1.357118 5 H s 6561 98 -1.029360 7 H s 60 0.425384 4 N px 6562 92 -0.325930 6 H s 11 -0.233717 1 O pz 6563 14 0.223845 1 O pz 73 0.213392 4 N dyz 6564 69 0.132370 4 N dxx 59 0.128850 4 N pz 6565 6566 Vector 18 Occ=0.000000D+00 E= 3.576800D-01 6567 MO Center= 9.9D-02, 1.7D+00, -1.1D-02, r^2= 3.5D+00 6568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6569 ----- ------------ --------------- ----- ------------ --------------- 6570 61 2.038423 4 N py 53 1.118183 4 N s 6571 38 1.070476 2 H s 92 -0.994686 6 H s 6572 39 0.936270 2 H s 86 -0.804139 5 H s 6573 58 -0.769760 4 N py 5 -0.703387 1 O s 6574 98 -0.630867 7 H s 13 -0.620500 1 O py 6575 6576 Vector 19 Occ=0.000000D+00 E= 3.826726D-01 6577 MO Center= 1.4D-01, -4.4D-01, 9.6D-03, r^2= 4.4D+00 6578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6579 ----- ------------ --------------- ----- ------------ --------------- 6580 53 2.788654 4 N s 39 -2.102361 2 H s 6581 38 1.190046 2 H s 51 -0.852047 4 N s 6582 44 -0.845351 3 H s 5 0.821117 1 O s 6583 45 0.680123 3 H s 93 -0.624733 6 H s 6584 69 -0.574693 4 N dxx 74 -0.577035 4 N dzz 6585 6586 Vector 20 Occ=0.000000D+00 E= 4.291874D-01 6587 MO Center= -6.8D-02, -4.9D-01, -2.4D-02, r^2= 7.0D+00 6588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6589 ----- ------------ --------------- ----- ------------ --------------- 6590 53 3.909632 4 N s 44 1.218999 3 H s 6591 87 -1.018962 5 H s 99 -1.022132 7 H s 6592 51 -0.931169 4 N s 13 0.891691 1 O py 6593 93 -0.884240 6 H s 61 0.876624 4 N py 6594 9 0.646983 1 O px 69 -0.624571 4 N dxx 6595 6596 Vector 21 Occ=0.000000D+00 E= 4.438004D-01 6597 MO Center= 5.8D-01, -4.2D-01, -1.2D-02, r^2= 6.0D+00 6598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6599 ----- ------------ --------------- ----- ------------ --------------- 6600 53 1.692085 4 N s 99 -1.043106 7 H s 6601 98 0.886665 7 H s 13 -0.876989 1 O py 6602 12 0.833066 1 O px 87 -0.814078 5 H s 6603 39 0.758959 2 H s 86 0.616392 5 H s 6604 51 -0.602829 4 N s 10 0.556040 1 O py 6605 6606 Vector 22 Occ=0.000000D+00 E= 4.572046D-01 6607 MO Center= 1.5D-02, -8.9D-01, 2.7D-02, r^2= 4.5D+00 6608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6609 ----- ------------ --------------- ----- ------------ --------------- 6610 14 1.218748 1 O pz 11 -0.967228 1 O pz 6611 87 0.756263 5 H s 93 -0.700450 6 H s 6612 86 -0.630266 5 H s 59 -0.528722 4 N pz 6613 92 0.501306 6 H s 99 -0.298896 7 H s 6614 98 0.258724 7 H s 8 -0.243601 1 O pz 6615 6616 Vector 23 Occ=0.000000D+00 E= 4.656493D-01 6617 MO Center= -5.5D-01, -2.8D-02, 3.0D-04, r^2= 5.2D+00 6618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6619 ----- ------------ --------------- ----- ------------ --------------- 6620 53 1.957281 4 N s 93 -1.480918 6 H s 6621 44 -1.353202 3 H s 39 1.294713 2 H s 6622 38 -1.112213 2 H s 61 1.091615 4 N py 6623 92 0.642703 6 H s 12 -0.617294 1 O px 6624 58 -0.603388 4 N py 87 -0.599101 5 H s 6625 6626 Vector 24 Occ=0.000000D+00 E= 4.972279D-01 6627 MO Center= 3.8D-01, 1.4D+00, 1.7D-02, r^2= 4.2D+00 6628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6629 ----- ------------ --------------- ----- ------------ --------------- 6630 99 2.345065 7 H s 87 -1.637469 5 H s 6631 62 -1.612025 4 N pz 60 -1.448710 4 N px 6632 59 1.157134 4 N pz 57 1.031218 4 N px 6633 98 -0.777690 7 H s 86 0.609713 5 H s 6634 93 -0.491306 6 H s 44 0.359767 3 H s 6635 6636 Vector 25 Occ=0.000000D+00 E= 5.029526D-01 6637 MO Center= -2.1D-01, 9.2D-01, -5.3D-02, r^2= 5.6D+00 6638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6639 ----- ------------ --------------- ----- ------------ --------------- 6640 93 1.962207 6 H s 87 -1.672744 5 H s 6641 60 1.536437 4 N px 62 -1.426548 4 N pz 6642 57 -1.021493 4 N px 59 0.970437 4 N pz 6643 92 -0.714938 6 H s 99 -0.703944 7 H s 6644 44 -0.673706 3 H s 53 0.619920 4 N s 6645 6646 Vector 26 Occ=0.000000D+00 E= 5.848194D-01 6647 MO Center= -5.2D-01, -1.4D+00, 3.6D-02, r^2= 4.1D+00 6648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6649 ----- ------------ --------------- ----- ------------ --------------- 6650 53 -2.344047 4 N s 5 2.168334 1 O s 6651 45 -1.945415 3 H s 12 -1.834479 1 O px 6652 39 1.485086 2 H s 13 -1.001843 1 O py 6653 9 0.763671 1 O px 3 -0.744879 1 O s 6654 93 0.607656 6 H s 10 0.504330 1 O py 6655 6656 Vector 27 Occ=0.000000D+00 E= 6.452891D-01 6657 MO Center= 7.3D-02, 2.8D-01, -3.3D-02, r^2= 4.2D+00 6658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6659 ----- ------------ --------------- ----- ------------ --------------- 6660 53 4.591828 4 N s 98 -1.100824 7 H s 6661 86 -1.021267 5 H s 13 -0.955732 1 O py 6662 51 -0.956490 4 N s 92 -0.922078 6 H s 6663 52 0.893092 4 N s 58 0.800837 4 N py 6664 10 0.794339 1 O py 72 -0.756422 4 N dyy 6665 6666 Vector 28 Occ=0.000000D+00 E= 8.046082D-01 6667 MO Center= 1.5D-01, -6.4D-01, 9.8D-03, r^2= 4.2D+00 6668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6669 ----- ------------ --------------- ----- ------------ --------------- 6670 5 6.439139 1 O s 39 -5.074744 2 H s 6671 53 3.393754 4 N s 13 2.351055 1 O py 6672 3 -1.496879 1 O s 24 -1.070474 1 O dyy 6673 61 -1.040351 4 N py 26 -0.996808 1 O dzz 6674 21 -0.978204 1 O dxx 44 -0.972947 3 H s 6675 6676 Vector 29 Occ=0.000000D+00 E= 8.805746D-01 6677 MO Center= 1.9D-02, 1.4D+00, -1.3D-02, r^2= 1.3D+00 6678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6679 ----- ------------ --------------- ----- ------------ --------------- 6680 73 1.000221 4 N dyz 69 -0.436135 4 N dxx 6681 74 0.437774 4 N dzz 86 -0.154151 5 H s 6682 62 -0.144006 4 N pz 89 -0.140939 5 H py 6683 71 0.138166 4 N dxz 14 0.120966 1 O pz 6684 94 0.105827 6 H px 96 0.102787 6 H pz 6685 6686 Vector 30 Occ=0.000000D+00 E= 8.968051D-01 6687 MO Center= 6.7D-02, 1.3D+00, 2.1D-02, r^2= 1.8D+00 6688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6689 ----- ------------ --------------- ----- ------------ --------------- 6690 5 1.834457 1 O s 53 1.532895 4 N s 6691 39 -1.338846 2 H s 70 -0.980093 4 N dxy 6692 71 0.813590 4 N dxz 13 0.485951 1 O py 6693 98 -0.486864 7 H s 44 -0.408021 3 H s 6694 3 -0.371354 1 O s 38 -0.358196 2 H s 6695 6696 Vector 31 Occ=0.000000D+00 E= 1.154897D+00 6697 MO Center= 1.4D-02, 7.6D-01, 9.0D-03, r^2= 2.7D+00 6698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6699 ----- ------------ --------------- ----- ------------ --------------- 6700 53 1.636347 4 N s 52 1.455691 4 N s 6701 98 -1.334999 7 H s 72 -1.266411 4 N dyy 6702 61 1.043532 4 N py 39 0.944051 2 H s 6703 86 -0.860126 5 H s 5 -0.720420 1 O s 6704 4 -0.685825 1 O s 51 -0.542199 4 N s 6705 6706 Vector 32 Occ=0.000000D+00 E= 1.202164D+00 6707 MO Center= -7.2D-02, -4.0D-01, 1.8D-03, r^2= 3.3D+00 6708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6709 ----- ------------ --------------- ----- ------------ --------------- 6710 92 1.144838 6 H s 71 1.084332 4 N dxz 6711 5 1.018423 1 O s 98 -0.960146 7 H s 6712 86 0.917734 5 H s 70 0.907286 4 N dxy 6713 22 0.661532 1 O dxy 53 -0.633405 4 N s 6714 44 -0.555113 3 H s 61 -0.510883 4 N py 6715 6716 Vector 33 Occ=0.000000D+00 E= 1.212754D+00 6717 MO Center= -7.5D-02, 2.0D-01, -3.9D-02, r^2= 3.6D+00 6718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6719 ----- ------------ --------------- ----- ------------ --------------- 6720 86 1.882087 5 H s 73 1.417462 4 N dyz 6721 92 -1.311253 6 H s 59 0.855898 4 N pz 6722 98 -0.838354 7 H s 69 0.786779 4 N dxx 6723 74 -0.757750 4 N dzz 62 0.626807 4 N pz 6724 70 -0.532056 4 N dxy 25 0.520245 1 O dyz 6725 6726 Vector 34 Occ=0.000000D+00 E= 1.254617D+00 6727 MO Center= -8.6D-02, 6.9D-01, 3.8D-02, r^2= 3.6D+00 6728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6729 ----- ------------ --------------- ----- ------------ --------------- 6730 92 2.402797 6 H s 71 1.792880 4 N dxz 6731 70 1.640420 4 N dxy 98 -1.629881 7 H s 6732 57 0.989960 4 N px 60 0.946768 4 N px 6733 73 -0.719703 4 N dyz 86 -0.619744 5 H s 6734 22 -0.429729 1 O dxy 5 -0.376325 1 O s 6735 6736 Vector 35 Occ=0.000000D+00 E= 1.273519D+00 6737 MO Center= -1.3D-01, -2.9D-01, -1.2D-02, r^2= 3.8D+00 6738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6739 ----- ------------ --------------- ----- ------------ --------------- 6740 86 1.698774 5 H s 98 -1.487890 7 H s 6741 73 1.005633 4 N dyz 71 0.898909 4 N dxz 6742 62 0.736566 4 N pz 69 0.738498 4 N dxx 6743 59 0.719973 4 N pz 74 -0.663092 4 N dzz 6744 23 -0.614217 1 O dxz 25 -0.425972 1 O dyz 6745 6746 Vector 36 Occ=0.000000D+00 E= 1.347256D+00 6747 MO Center= -3.9D-02, -1.2D+00, -6.5D-03, r^2= 1.4D+00 6748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6749 ----- ------------ --------------- ----- ------------ --------------- 6750 23 0.845619 1 O dxz 25 -0.764114 1 O dyz 6751 86 0.603083 5 H s 42 -0.420678 2 H pz 6752 98 -0.422195 7 H s 73 0.377959 4 N dyz 6753 62 0.329166 4 N pz 48 -0.310340 3 H pz 6754 59 0.286706 4 N pz 69 0.261044 4 N dxx 6755 6756 Vector 37 Occ=0.000000D+00 E= 1.546568D+00 6757 MO Center= -1.7D-02, 5.4D-01, -2.1D-03, r^2= 3.4D+00 6758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6759 ----- ------------ --------------- ----- ------------ --------------- 6760 52 4.529343 4 N s 51 -2.540160 4 N s 6761 74 -2.486096 4 N dzz 69 -2.459970 4 N dxx 6762 53 2.278405 4 N s 72 -1.906065 4 N dyy 6763 38 -1.278463 2 H s 58 1.245575 4 N py 6764 61 -1.150367 4 N py 39 -1.068306 2 H s 6765 6766 Vector 38 Occ=0.000000D+00 E= 1.590306D+00 6767 MO Center= 6.3D-02, 1.8D+00, 4.9D-04, r^2= 1.4D+00 6768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6769 ----- ------------ --------------- ----- ------------ --------------- 6770 88 0.602605 5 H px 96 -0.544430 6 H pz 6771 102 0.515787 7 H pz 100 -0.317630 7 H px 6772 94 -0.283446 6 H px 89 -0.106911 5 H py 6773 101 0.054411 7 H py 95 0.051566 6 H py 6774 44 -0.034186 3 H s 59 -0.026284 4 N pz 6775 6776 Vector 39 Occ=0.000000D+00 E= 1.614002D+00 6777 MO Center= -3.0D-01, -1.6D-01, 3.7D-02, r^2= 5.1D+00 6778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6779 ----- ------------ --------------- ----- ------------ --------------- 6780 52 4.910559 4 N s 51 -2.657742 4 N s 6781 69 -2.418464 4 N dxx 74 -2.399982 4 N dzz 6782 44 -2.322884 3 H s 72 -2.294662 4 N dyy 6783 53 2.129374 4 N s 21 1.181038 1 O dxx 6784 92 1.169587 6 H s 58 -1.142600 4 N py 6785 6786 Vector 40 Occ=0.000000D+00 E= 1.629515D+00 6787 MO Center= 5.2D-02, 9.7D-01, 1.2D-02, r^2= 4.1D+00 6788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6789 ----- ------------ --------------- ----- ------------ --------------- 6790 52 2.996143 4 N s 58 -2.298934 4 N py 6791 74 -1.772851 4 N dzz 69 -1.760330 4 N dxx 6792 51 -1.748840 4 N s 44 1.503005 3 H s 6793 72 -1.427673 4 N dyy 98 1.345345 7 H s 6794 53 1.316744 4 N s 5 -1.240853 1 O s 6795 6796 Vector 41 Occ=0.000000D+00 E= 1.649121D+00 6797 MO Center= 1.9D-01, 1.5D+00, -2.3D-02, r^2= 2.2D+00 6798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6799 ----- ------------ --------------- ----- ------------ --------------- 6800 59 2.369282 4 N pz 57 1.658313 4 N px 6801 98 -1.137454 7 H s 62 -1.124517 4 N pz 6802 99 1.118809 7 H s 86 1.078242 5 H s 6803 87 -1.057366 5 H s 60 -0.809473 4 N px 6804 58 -0.704078 4 N py 56 -0.668200 4 N pz 6805 6806 Vector 42 Occ=0.000000D+00 E= 1.653645D+00 6807 MO Center= -7.1D-02, 1.3D+00, -2.5D-02, r^2= 2.9D+00 6808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6809 ----- ------------ --------------- ----- ------------ --------------- 6810 57 1.975762 4 N px 59 -1.796484 4 N pz 6811 93 -1.236037 6 H s 92 1.190008 6 H s 6812 60 -1.005239 4 N px 58 -0.950436 4 N py 6813 62 0.878846 4 N pz 44 0.787757 3 H s 6814 86 -0.762867 5 H s 87 0.759639 5 H s 6815 6816 Vector 43 Occ=0.000000D+00 E= 1.763706D+00 6817 MO Center= -2.1D-01, 3.9D-01, 1.4D-01, r^2= 3.4D+00 6818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6819 ----- ------------ --------------- ----- ------------ --------------- 6820 57 2.511623 4 N px 52 1.137922 4 N s 6821 60 -1.023952 4 N px 92 0.916856 6 H s 6822 93 -0.909675 6 H s 99 0.739485 7 H s 6823 98 -0.678295 7 H s 54 -0.662046 4 N px 6824 44 0.645403 3 H s 75 -0.571524 4 N fxxx 6825 6826 Vector 44 Occ=0.000000D+00 E= 1.796251D+00 6827 MO Center= 2.9D-02, 1.4D+00, -2.3D-01, r^2= 2.0D+00 6828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6829 ----- ------------ --------------- ----- ------------ --------------- 6830 59 2.826808 4 N pz 86 1.074295 5 H s 6831 87 -0.999040 5 H s 62 -0.961765 4 N pz 6832 56 -0.744340 4 N pz 89 -0.674806 5 H py 6833 77 -0.642269 4 N fxxz 84 -0.644204 4 N fzzz 6834 82 -0.631598 4 N fyyz 92 -0.540420 6 H s 6835 6836 Vector 45 Occ=0.000000D+00 E= 1.844186D+00 6837 MO Center= -2.7D-01, -2.7D-01, 6.7D-02, r^2= 3.1D+00 6838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6839 ----- ------------ --------------- ----- ------------ --------------- 6840 52 1.561114 4 N s 57 1.327329 4 N px 6841 38 0.894936 2 H s 51 -0.717582 4 N s 6842 9 -0.696486 1 O px 39 -0.652962 2 H s 6843 72 -0.651946 4 N dyy 98 -0.618442 7 H s 6844 47 -0.597725 3 H py 53 0.593439 4 N s 6845 6846 Vector 46 Occ=0.000000D+00 E= 1.886565D+00 6847 MO Center= 1.2D-02, -1.4D+00, 8.8D-03, r^2= 2.1D+00 6848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6849 ----- ------------ --------------- ----- ------------ --------------- 6850 5 2.029633 1 O s 52 -1.822111 4 N s 6851 9 1.355557 1 O px 26 -1.171061 1 O dzz 6852 13 1.079290 1 O py 51 0.838032 4 N s 6853 72 0.835704 4 N dyy 38 -0.826880 2 H s 6854 10 -0.752589 1 O py 39 -0.691386 2 H s 6855 6856 Vector 47 Occ=0.000000D+00 E= 1.938061D+00 6857 MO Center= -1.2D-01, -2.2D-01, 5.2D-03, r^2= 3.1D+00 6858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6859 ----- ------------ --------------- ----- ------------ --------------- 6860 52 5.738705 4 N s 38 3.031316 2 H s 6861 51 -2.478916 4 N s 72 -2.234526 4 N dyy 6862 24 -1.673675 1 O dyy 9 1.577348 1 O px 6863 74 -1.472838 4 N dzz 69 -1.457890 4 N dxx 6864 44 1.420693 3 H s 4 1.290702 1 O s 6865 6866 Vector 48 Occ=0.000000D+00 E= 2.003462D+00 6867 MO Center= 9.9D-02, -1.6D+00, -5.5D-04, r^2= 1.3D+00 6868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6869 ----- ------------ --------------- ----- ------------ --------------- 6870 11 1.930749 1 O pz 14 -0.871961 1 O pz 6871 23 0.815524 1 O dxz 8 -0.789010 1 O pz 6872 29 -0.601484 1 O fxxz 36 -0.595774 1 O fzzz 6873 34 -0.585019 1 O fyyz 25 -0.570836 1 O dyz 6874 42 0.409817 2 H pz 48 0.402304 3 H pz 6875 6876 Vector 49 Occ=0.000000D+00 E= 2.121569D+00 6877 MO Center= -9.8D-02, -1.2D+00, 1.5D-03, r^2= 3.7D+00 6878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6879 ----- ------------ --------------- ----- ------------ --------------- 6880 52 3.757001 4 N s 4 -3.088765 1 O s 6881 10 -2.349581 1 O py 51 -1.633770 4 N s 6882 3 1.462747 1 O s 24 1.374891 1 O dyy 6883 72 -1.353750 4 N dyy 44 -1.312652 3 H s 6884 53 1.291149 4 N s 9 -1.281516 1 O px 6885 6886 Vector 50 Occ=0.000000D+00 E= 2.153430D+00 6887 MO Center= -2.1D-01, -1.4D+00, -2.8D-03, r^2= 1.7D+00 6888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6889 ----- ------------ --------------- ----- ------------ --------------- 6890 25 1.335512 1 O dyz 23 1.173146 1 O dxz 6891 48 0.843068 3 H pz 42 -0.611693 2 H pz 6892 52 0.308686 4 N s 11 -0.286219 1 O pz 6893 59 0.236167 4 N pz 96 -0.202082 6 H pz 6894 4 -0.191553 1 O s 69 -0.171145 4 N dxx 6895 6896 Vector 51 Occ=0.000000D+00 E= 2.197391D+00 6897 MO Center= 1.6D-01, 2.7D-01, 2.6D-02, r^2= 4.2D+00 6898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6899 ----- ------------ --------------- ----- ------------ --------------- 6900 4 2.724706 1 O s 52 -2.540732 4 N s 6901 3 -1.496889 1 O s 21 -1.418015 1 O dxx 6902 53 -1.420256 4 N s 26 -1.388977 1 O dzz 6903 24 -1.210773 1 O dyy 51 1.183950 4 N s 6904 69 1.076228 4 N dxx 74 1.048061 4 N dzz 6905 6906 Vector 52 Occ=0.000000D+00 E= 2.246813D+00 6907 MO Center= -7.4D-02, -1.5D-01, 4.6D-02, r^2= 3.5D+00 6908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6909 ----- ------------ --------------- ----- ------------ --------------- 6910 11 1.367605 1 O pz 38 -1.050257 2 H s 6911 4 -0.997351 1 O s 39 0.919250 2 H s 6912 10 0.867839 1 O py 58 -0.840218 4 N py 6913 9 0.817294 1 O px 21 0.677635 1 O dxx 6914 3 0.659342 1 O s 24 0.655423 1 O dyy 6915 6916 Vector 53 Occ=0.000000D+00 E= 2.251036D+00 6917 MO Center= -6.1D-05, -1.0D-01, -8.6D-02, r^2= 3.6D+00 6918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6919 ----- ------------ --------------- ----- ------------ --------------- 6920 52 1.417376 4 N s 11 1.208320 1 O pz 6921 39 -1.170774 2 H s 38 1.115152 2 H s 6922 53 0.954483 4 N s 9 -0.912243 1 O px 6923 86 -0.911073 5 H s 10 -0.905642 1 O py 6924 58 0.861428 4 N py 69 -0.741873 4 N dxx 6925 6926 Vector 54 Occ=0.000000D+00 E= 2.306283D+00 6927 MO Center= -4.2D-02, 1.2D+00, 6.4D-02, r^2= 2.8D+00 6928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6929 ----- ------------ --------------- ----- ------------ --------------- 6930 52 5.420546 4 N s 53 2.473902 4 N s 6931 51 -2.420541 4 N s 98 -1.735444 7 H s 6932 92 -1.620197 6 H s 72 -1.551258 4 N dyy 6933 69 -1.444283 4 N dxx 74 -1.399683 4 N dzz 6934 71 -0.946634 4 N dxz 5 0.930488 1 O s 6935 6936 Vector 55 Occ=0.000000D+00 E= 2.319109D+00 6937 MO Center= 1.6D-01, 1.5D+00, -5.3D-02, r^2= 1.7D+00 6938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6939 ----- ------------ --------------- ----- ------------ --------------- 6940 86 1.181090 5 H s 52 -1.049706 4 N s 6941 71 1.045133 4 N dxz 74 0.922667 4 N dzz 6942 4 0.765577 1 O s 102 -0.717586 7 H pz 6943 73 0.653130 4 N dyz 100 0.575431 7 H px 6944 85 -0.544153 5 H s 88 0.539675 5 H px 6945 6946 Vector 56 Occ=0.000000D+00 E= 2.325532D+00 6947 MO Center= 1.4D-02, 1.4D+00, 1.4D-01, r^2= 2.5D+00 6948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6949 ----- ------------ --------------- ----- ------------ --------------- 6950 52 2.946094 4 N s 92 -1.856249 6 H s 6951 53 1.413349 4 N s 51 -1.314800 4 N s 6952 86 -1.312802 5 H s 98 1.234585 7 H s 6953 5 1.007865 1 O s 69 -0.918503 4 N dxx 6954 38 -0.876510 2 H s 79 -0.862566 4 N fxyz 6955 6956 Vector 57 Occ=0.000000D+00 E= 2.349423D+00 6957 MO Center= 1.9D-01, 1.0D+00, -3.8D-02, r^2= 3.0D+00 6958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6959 ----- ------------ --------------- ----- ------------ --------------- 6960 52 4.849037 4 N s 53 2.399072 4 N s 6961 51 -2.181637 4 N s 38 -2.018471 2 H s 6962 98 -1.892500 7 H s 10 1.546887 1 O py 6963 86 -1.479806 5 H s 69 -1.462275 4 N dxx 6964 72 -1.378723 4 N dyy 71 1.281593 4 N dxz 6965 6966 Vector 58 Occ=0.000000D+00 E= 2.369922D+00 6967 MO Center= -4.1D-02, 9.8D-01, -1.1D-01, r^2= 3.0D+00 6968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6969 ----- ------------ --------------- ----- ------------ --------------- 6970 86 1.478344 5 H s 11 1.046525 1 O pz 6971 92 -0.940459 6 H s 74 -0.832832 4 N dzz 6972 96 0.733674 6 H pz 90 0.728480 5 H pz 6973 89 -0.704409 5 H py 98 -0.653139 7 H s 6974 69 0.647221 4 N dxx 25 0.579619 1 O dyz 6975 6976 Vector 59 Occ=0.000000D+00 E= 2.476323D+00 6977 MO Center= -4.8D-01, -1.4D+00, 4.2D-03, r^2= 2.0D+00 6978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6979 ----- ------------ --------------- ----- ------------ --------------- 6980 4 4.415820 1 O s 5 2.644880 1 O s 6981 44 -2.551491 3 H s 3 -1.963219 1 O s 6982 26 -1.807924 1 O dzz 24 -1.662518 1 O dyy 6983 52 1.603802 4 N s 46 -1.340239 3 H px 6984 21 -0.971584 1 O dxx 39 -0.930143 2 H s 6985 6986 Vector 60 Occ=0.000000D+00 E= 2.525081D+00 6987 MO Center= -1.2D-01, -8.8D-01, 3.1D-03, r^2= 1.8D+00 6988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6989 ----- ------------ --------------- ----- ------------ --------------- 6990 4 6.873522 1 O s 5 3.748855 1 O s 6991 3 -3.057277 1 O s 26 -2.670375 1 O dzz 6992 21 -2.583283 1 O dxx 38 -1.838767 2 H s 6993 39 -1.835310 2 H s 24 -1.811690 1 O dyy 6994 53 1.705856 4 N s 13 1.190094 1 O py 6995 6996 Vector 61 Occ=0.000000D+00 E= 2.546057D+00 6997 MO Center= 4.1D-02, -1.0D+00, 1.4D-02, r^2= 1.9D+00 6998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6999 ----- ------------ --------------- ----- ------------ --------------- 7000 4 4.977041 1 O s 5 3.004906 1 O s 7001 3 -2.423555 1 O s 26 -2.167154 1 O dzz 7002 24 -1.990509 1 O dyy 21 -1.732315 1 O dxx 7003 22 -1.622264 1 O dxy 39 -1.333991 2 H s 7004 38 -1.249034 2 H s 13 1.018858 1 O py 7005 7006 Vector 62 Occ=0.000000D+00 E= 3.019524D+00 7007 MO Center= 5.7D-02, 1.6D+00, 7.1D-03, r^2= 2.2D+00 7008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7009 ----- ------------ --------------- ----- ------------ --------------- 7010 52 4.800440 4 N s 58 2.122538 4 N py 7011 92 -2.016735 6 H s 98 -2.007576 7 H s 7012 86 -1.988557 5 H s 90 -1.291211 5 H pz 7013 100 1.157345 7 H px 4 1.136270 1 O s 7014 94 -1.070967 6 H px 24 -0.777161 1 O dyy 7015 7016 Vector 63 Occ=0.000000D+00 E= 3.138261D+00 7017 MO Center= -1.3D-01, 1.7D+00, 2.0D-02, r^2= 1.4D+00 7018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7019 ----- ------------ --------------- ----- ------------ --------------- 7020 57 3.162479 4 N px 59 -2.699371 4 N pz 7021 92 2.554602 6 H s 70 2.068654 4 N dxy 7022 73 -1.856684 4 N dyz 86 -1.739448 5 H s 7023 94 1.202330 6 H px 71 1.173210 4 N dxz 7024 90 -0.974299 5 H pz 91 0.826067 6 H s 7025 7026 Vector 64 Occ=0.000000D+00 E= 3.139432D+00 7027 MO Center= 2.4D-01, 1.7D+00, -1.9D-02, r^2= 1.4D+00 7028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7029 ----- ------------ --------------- ----- ------------ --------------- 7030 59 3.203672 4 N pz 57 2.665717 4 N px 7031 98 -2.530787 7 H s 86 1.955370 5 H s 7032 71 1.816475 4 N dxz 73 1.652490 4 N dyz 7033 100 1.328689 7 H px 70 1.290151 4 N dxy 7034 90 1.080443 5 H pz 69 0.960255 4 N dxx 7035 7036 Vector 65 Occ=0.000000D+00 E= 3.388048D+00 7037 MO Center= -2.8D-01, -1.2D+00, -4.0D-03, r^2= 1.6D+00 7038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7039 ----- ------------ --------------- ----- ------------ --------------- 7040 4 2.996102 1 O s 24 -2.731410 1 O dyy 7041 9 2.583548 1 O px 21 -2.560170 1 O dxx 7042 3 -2.309719 1 O s 38 1.889494 2 H s 7043 44 1.863548 3 H s 10 -1.796127 1 O py 7044 41 -1.573608 2 H py 46 1.390027 3 H px 7045 7046 Vector 66 Occ=0.000000D+00 E= 3.748277D+00 7047 MO Center= -1.7D-01, -1.3D+00, -5.7D-04, r^2= 1.5D+00 7048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7049 ----- ------------ --------------- ----- ------------ --------------- 7050 10 3.324465 1 O py 9 2.373065 1 O px 7051 44 1.677509 3 H s 38 -1.596981 2 H s 7052 21 -1.566385 1 O dxx 24 1.416065 1 O dyy 7053 52 -1.418859 4 N s 46 1.410146 3 H px 7054 41 1.301308 2 H py 22 -1.221724 1 O dxy 7055 7056 Vector 67 Occ=0.000000D+00 E= 4.038745D+00 7057 MO Center= -1.9D-02, 1.2D+00, 3.5D-04, r^2= 8.7D-01 7058 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7059 ----- ------------ --------------- ----- ------------ --------------- 7060 52 1.521053 4 N s 83 1.194752 4 N fyzz 7061 77 -1.182719 4 N fxxz 76 0.955552 4 N fxxy 7062 78 -0.892735 4 N fxyy 81 -0.818813 4 N fyyy 7063 51 -0.706722 4 N s 10 -0.615740 1 O py 7064 24 -0.419023 1 O dyy 58 0.411528 4 N py 7065 7066 Vector 68 Occ=0.000000D+00 E= 4.260869D+00 7067 MO Center= 3.7D-02, 1.5D+00, -4.7D-02, r^2= 6.5D-01 7068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7069 ----- ------------ --------------- ----- ------------ --------------- 7070 82 2.249716 4 N fyyz 79 1.124277 4 N fxyz 7071 67 0.789125 4 N dyz 59 -0.708254 4 N pz 7072 84 -0.564502 4 N fzzz 73 -0.490060 4 N dyz 7073 86 -0.484245 5 H s 76 0.479442 4 N fxxy 7074 77 -0.447455 4 N fxxz 89 0.418141 5 H py 7075 7076 Vector 69 Occ=0.000000D+00 E= 4.264767D+00 7077 MO Center= 1.8D-02, 1.5D+00, 4.6D-02, r^2= 6.7D-01 7078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7079 ----- ------------ --------------- ----- ------------ --------------- 7080 78 2.091130 4 N fxyy 76 0.939930 4 N fxxy 7081 52 0.925958 4 N s 64 0.740794 4 N dxy 7082 57 -0.686792 4 N px 79 0.621880 4 N fxyz 7083 80 -0.523228 4 N fxzz 51 -0.507984 4 N s 7084 70 -0.486441 4 N dxy 75 -0.486374 4 N fxxx 7085 7086 Vector 70 Occ=0.000000D+00 E= 4.390058D+00 7087 MO Center= 7.1D-03, 1.4D+00, -4.1D-04, r^2= 7.0D-01 7088 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7089 ----- ------------ --------------- ----- ------------ --------------- 7090 80 2.671043 4 N fxzz 75 -0.859609 4 N fxxx 7091 83 -0.463769 4 N fyzz 76 0.450672 4 N fxxy 7092 88 -0.335831 5 H px 96 0.300880 6 H pz 7093 102 -0.287316 7 H pz 77 -0.250555 4 N fxxz 7094 100 0.175783 7 H px 94 0.158367 6 H px 7095 7096 Vector 71 Occ=0.000000D+00 E= 4.484892D+00 7097 MO Center= -2.3D-02, 1.4D+00, 2.3D-02, r^2= 9.0D-01 7098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7099 ----- ------------ --------------- ----- ------------ --------------- 7100 59 2.611227 4 N pz 57 2.525141 4 N px 7101 52 -2.328933 4 N s 82 -1.620029 4 N fyyz 7102 78 -1.600372 4 N fxyy 80 -1.456974 4 N fxzz 7103 84 -1.462326 4 N fzzz 75 -1.340670 4 N fxxx 7104 77 -1.256274 4 N fxxz 51 1.228130 4 N s 7105 7106 Vector 72 Occ=0.000000D+00 E= 4.487402D+00 7107 MO Center= 9.3D-02, 1.4D+00, -2.0D-02, r^2= 9.0D-01 7108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7109 ----- ------------ --------------- ----- ------------ --------------- 7110 57 -2.561894 4 N px 59 2.570012 4 N pz 7111 52 2.478105 4 N s 77 -1.584719 4 N fxxz 7112 75 1.490017 4 N fxxx 84 -1.395976 4 N fzzz 7113 78 1.361848 4 N fxyy 80 1.327979 4 N fxzz 7114 82 -1.334480 4 N fyyz 51 -1.304783 4 N s 7115 7116 Vector 73 Occ=0.000000D+00 E= 4.511515D+00 7117 MO Center= -3.2D-02, 1.8D+00, -1.7D-03, r^2= 7.8D-01 7118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7119 ----- ------------ --------------- ----- ------------ --------------- 7120 52 20.331677 4 N s 51 -10.657473 4 N s 7121 72 -5.749944 4 N dyy 69 -5.447365 4 N dxx 7122 74 -5.445490 4 N dzz 58 -2.797204 4 N py 7123 81 1.957899 4 N fyyy 83 1.527912 4 N fyzz 7124 76 1.478492 4 N fxxy 61 0.996210 4 N py 7125 7126 Vector 74 Occ=0.000000D+00 E= 4.584643D+00 7127 MO Center= -1.1D-02, 1.3D+00, 1.2D-02, r^2= 5.7D-01 7128 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7129 ----- ------------ --------------- ----- ------------ --------------- 7130 82 1.475401 4 N fyyz 67 -1.324506 4 N dyz 7131 73 1.111665 4 N dyz 78 -0.719937 4 N fxyy 7132 52 -0.686847 4 N s 74 0.565925 4 N dzz 7133 65 -0.562335 4 N dxz 63 0.534023 4 N dxx 7134 64 0.495296 4 N dxy 59 -0.487440 4 N pz 7135 7136 Vector 75 Occ=0.000000D+00 E= 4.589222D+00 7137 MO Center= -4.6D-02, 1.3D+00, -2.1D-02, r^2= 6.0D-01 7138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7139 ----- ------------ --------------- ----- ------------ --------------- 7140 64 1.440375 4 N dxy 78 -1.253242 4 N fxyy 7141 70 -1.193867 4 N dxy 67 0.806041 4 N dyz 7142 65 -0.792575 4 N dxz 76 -0.747788 4 N fxxy 7143 79 -0.731718 4 N fxyz 73 -0.668394 4 N dyz 7144 71 0.627878 4 N dxz 82 -0.571837 4 N fyyz 7145 7146 Vector 76 Occ=0.000000D+00 E= 4.650117D+00 7147 MO Center= 1.5D-02, 8.7D-01, 4.5D-03, r^2= 1.0D+00 7148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7149 ----- ------------ --------------- ----- ------------ --------------- 7150 52 32.434599 4 N s 51 -16.903685 4 N s 7151 72 -8.824208 4 N dyy 69 -8.655048 4 N dxx 7152 74 -8.653807 4 N dzz 58 1.787756 4 N py 7153 4 -1.377774 1 O s 83 -1.313651 4 N fyzz 7154 76 -1.238259 4 N fxxy 53 1.112811 4 N s 7155 7156 Vector 77 Occ=0.000000D+00 E= 4.764280D+00 7157 MO Center= 6.4D-03, 1.3D+00, 5.9D-03, r^2= 8.5D-01 7158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7159 ----- ------------ --------------- ----- ------------ --------------- 7160 52 13.560641 4 N s 51 -6.955981 4 N s 7161 69 -4.005264 4 N dxx 74 -3.970717 4 N dzz 7162 72 -2.806945 4 N dyy 66 -1.287908 4 N dyy 7163 4 0.881176 1 O s 5 0.807902 1 O s 7164 39 -0.637953 2 H s 53 0.578361 4 N s 7165 7166 Vector 78 Occ=0.000000D+00 E= 4.896910D+00 7167 MO Center= 2.7D-02, 1.4D+00, -1.6D-02, r^2= 6.1D-01 7168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7169 ----- ------------ --------------- ----- ------------ --------------- 7170 59 0.979555 4 N pz 65 -0.972266 4 N dxz 7171 67 -0.844362 4 N dyz 82 -0.839262 4 N fyyz 7172 71 0.807870 4 N dxz 63 -0.780287 4 N dxx 7173 79 0.750919 4 N fxyz 68 0.709497 4 N dzz 7174 76 0.686389 4 N fxxy 83 -0.684890 4 N fyzz 7175 7176 Vector 79 Occ=0.000000D+00 E= 4.898950D+00 7177 MO Center= -1.1D-02, 1.4D+00, 1.2D-02, r^2= 6.3D-01 7178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7179 ----- ------------ --------------- ----- ------------ --------------- 7180 79 -1.359476 4 N fxyz 65 1.317152 4 N dxz 7181 71 -1.131412 4 N dxz 64 1.059171 4 N dxy 7182 57 -0.964876 4 N px 70 -0.784820 4 N dxy 7183 75 0.743284 4 N fxxx 67 -0.680191 4 N dyz 7184 80 0.600784 4 N fxzz 77 -0.580265 4 N fxxz 7185 7186 Vector 80 Occ=0.000000D+00 E= 5.146948D+00 7187 MO Center= 8.3D-02, -1.6D+00, 2.1D-05, r^2= 4.4D-01 7188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7189 ----- ------------ --------------- ----- ------------ --------------- 7190 31 3.474075 1 O fxyz 29 -1.066982 1 O fxxz 7191 34 0.337145 1 O fyyz 36 0.265641 1 O fzzz 7192 23 -0.046466 1 O dxz 25 0.033153 1 O dyz 7193 7194 Vector 81 Occ=0.000000D+00 E= 5.249145D+00 7195 MO Center= 3.7D-02, -1.5D+00, 1.2D-04, r^2= 4.9D-01 7196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7197 ----- ------------ --------------- ----- ------------ --------------- 7198 32 1.694473 1 O fxzz 28 1.451198 1 O fxxy 7199 35 -1.148444 1 O fyzz 30 -0.779496 1 O fxyy 7200 27 -0.450697 1 O fxxx 16 -0.248939 1 O dxy 7201 47 -0.188972 3 H py 5 0.180181 1 O s 7202 40 0.172819 2 H px 52 0.171708 4 N s 7203 7204 Vector 82 Occ=0.000000D+00 E= 5.391002D+00 7205 MO Center= -6.7D-02, 3.1D-01, -3.5D-02, r^2= 3.1D+00 7206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7207 ----- ------------ --------------- ----- ------------ --------------- 7208 79 1.849369 4 N fxyz 34 -1.442288 1 O fyyz 7209 76 -1.420826 4 N fxxy 92 1.313102 6 H s 7210 59 -1.297551 4 N pz 83 1.282658 4 N fyzz 7211 73 -1.175901 4 N dyz 86 -1.163710 5 H s 7212 70 1.058718 4 N dxy 57 0.997965 4 N px 7213 7214 Vector 83 Occ=0.000000D+00 E= 5.402597D+00 7215 MO Center= 1.8D-01, 1.4D+00, 9.1D-02, r^2= 1.2D+00 7216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7217 ----- ------------ --------------- ----- ------------ --------------- 7218 79 3.412642 4 N fxyz 71 2.431558 4 N dxz 7219 98 -1.851194 7 H s 57 1.750714 4 N px 7220 97 -1.241094 7 H s 70 1.166879 4 N dxy 7221 100 1.143585 7 H px 59 1.125891 4 N pz 7222 83 -1.057268 4 N fyzz 77 0.966048 4 N fxxz 7223 7224 Vector 84 Occ=0.000000D+00 E= 5.410746D+00 7225 MO Center= -1.3D-02, -3.2D-01, -5.7D-02, r^2= 3.0D+00 7226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7227 ----- ------------ --------------- ----- ------------ --------------- 7228 29 1.448689 1 O fxxz 34 1.371883 1 O fyyz 7229 76 -1.277407 4 N fxxy 59 -1.258205 4 N pz 7230 83 1.256966 4 N fyzz 73 -1.147009 4 N dyz 7231 86 -1.121338 5 H s 92 0.895212 6 H s 7232 31 0.853093 1 O fxyz 79 0.812873 4 N fxyz 7233 7234 Vector 85 Occ=0.000000D+00 E= 5.451474D+00 7235 MO Center= 1.1D-02, -1.4D+00, 3.0D-03, r^2= 7.7D-01 7236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7237 ----- ------------ --------------- ----- ------------ --------------- 7238 34 1.899855 1 O fyyz 29 -1.709670 1 O fxxz 7239 31 -1.432233 1 O fxyz 79 0.619514 4 N fxyz 7240 71 0.415291 4 N dxz 57 0.377313 4 N px 7241 19 0.375040 1 O dyz 92 0.303351 6 H s 7242 70 0.288236 4 N dxy 42 -0.269880 2 H pz 7243 7244 Vector 86 Occ=0.000000D+00 E= 5.491675D+00 7245 MO Center= 6.9D-02, -1.5D+00, -8.3D-04, r^2= 6.9D-01 7246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7247 ----- ------------ --------------- ----- ------------ --------------- 7248 30 2.298407 1 O fxyy 35 -0.988730 1 O fyzz 7249 28 0.888281 1 O fxxy 32 -0.681698 1 O fxzz 7250 27 -0.391258 1 O fxxx 38 -0.351668 2 H s 7251 79 -0.347749 4 N fxyz 33 0.307760 1 O fyyy 7252 40 -0.306998 2 H px 46 0.283630 3 H px 7253 7254 Vector 87 Occ=0.000000D+00 E= 5.737853D+00 7255 MO Center= 8.9D-02, -1.6D+00, 8.6D-04, r^2= 6.7D-01 7256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7257 ----- ------------ --------------- ----- ------------ --------------- 7258 11 2.586660 1 O pz 36 -2.155918 1 O fzzz 7259 29 -1.651006 1 O fxxz 34 -1.460655 1 O fyyz 7260 8 0.661705 1 O pz 14 -0.542935 1 O pz 7261 31 0.230730 1 O fxyz 52 0.223185 4 N s 7262 17 -0.141006 1 O dxz 98 -0.133802 7 H s 7263 7264 Vector 88 Occ=0.000000D+00 E= 5.748057D+00 7265 MO Center= 5.6D-02, -1.3D+00, -2.3D-03, r^2= 1.4D+00 7266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7267 ----- ------------ --------------- ----- ------------ --------------- 7268 52 3.869055 4 N s 4 -2.573495 1 O s 7269 9 -2.308086 1 O px 32 1.946266 1 O fxzz 7270 51 -1.716735 4 N s 30 1.699282 1 O fxyy 7271 27 1.687389 1 O fxxx 3 1.315533 1 O s 7272 10 1.096059 1 O py 35 -0.928711 1 O fyzz 7273 7274 Vector 89 Occ=0.000000D+00 E= 5.802797D+00 7275 MO Center= 3.1D-02, 1.1D+00, 8.8D-04, r^2= 1.8D+00 7276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7277 ----- ------------ --------------- ----- ------------ --------------- 7278 52 14.626483 4 N s 51 -6.460373 4 N s 7279 72 -3.200011 4 N dyy 77 2.601483 4 N fxxz 7280 69 -2.156402 4 N dxx 74 -2.144058 4 N dzz 7281 83 1.301364 4 N fyzz 98 -1.263559 7 H s 7282 76 1.232705 4 N fxxy 86 -1.226039 5 H s 7283 7284 Vector 90 Occ=0.000000D+00 E= 5.883232D+00 7285 MO Center= 6.7D-02, -1.6D+00, -8.8D-04, r^2= 9.0D-01 7286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7287 ----- ------------ --------------- ----- ------------ --------------- 7288 4 3.524935 1 O s 52 -3.166883 4 N s 7289 10 3.052293 1 O py 35 -2.510291 1 O fyzz 7290 3 -1.795046 1 O s 28 -1.792487 1 O fxxy 7291 33 -1.618659 1 O fyyy 51 1.499069 4 N s 7292 9 1.422191 1 O px 32 -1.168061 1 O fxzz 7293 7294 Vector 91 Occ=0.000000D+00 E= 6.116900D+00 7295 MO Center= -1.3D-01, -1.5D+00, -6.5D-04, r^2= 7.3D-01 7296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7297 ----- ------------ --------------- ----- ------------ --------------- 7298 52 4.203167 4 N s 4 -3.042426 1 O s 7299 51 -2.033221 4 N s 3 1.540254 1 O s 7300 72 -1.173582 4 N dyy 24 1.154157 1 O dyy 7301 9 0.895401 1 O px 32 -0.868727 1 O fxzz 7302 30 -0.837563 1 O fxyy 69 -0.820062 4 N dxx 7303 7304 Vector 92 Occ=0.000000D+00 E= 6.313277D+00 7305 MO Center= 1.4D-02, -1.3D+00, -3.1D-04, r^2= 7.1D-01 7306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7307 ----- ------------ --------------- ----- ------------ --------------- 7308 4 4.584370 1 O s 52 4.595782 4 N s 7309 51 -2.254133 4 N s 3 -2.102837 1 O s 7310 72 -1.333255 4 N dyy 69 -0.914352 4 N dxx 7311 74 -0.897406 4 N dzz 33 0.879721 1 O fyyy 7312 28 -0.870862 1 O fxxy 20 -0.860021 1 O dzz 7313 7314 Vector 93 Occ=0.000000D+00 E= 6.371284D+00 7315 MO Center= 7.6D-02, -1.6D+00, 8.5D-05, r^2= 3.5D-01 7316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7317 ----- ------------ --------------- ----- ------------ --------------- 7318 17 1.695156 1 O dxz 19 -1.076696 1 O dyz 7319 23 -1.032268 1 O dxz 25 0.647862 1 O dyz 7320 36 -0.359989 1 O fzzz 11 0.307156 1 O pz 7321 31 0.195024 1 O fxyz 48 -0.192307 3 H pz 7322 34 0.183726 1 O fyyz 42 -0.177166 2 H pz 7323 7324 Vector 94 Occ=0.000000D+00 E= 6.415129D+00 7325 MO Center= 1.2D-01, -1.5D+00, 2.1D-04, r^2= 7.8D-01 7326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7327 ----- ------------ --------------- ----- ------------ --------------- 7328 4 36.821683 1 O s 3 -19.378041 1 O s 7329 21 -10.115822 1 O dxx 24 -9.946456 1 O dyy 7330 26 -9.990282 1 O dzz 52 1.975788 4 N s 7331 5 1.294135 1 O s 51 -0.995093 4 N s 7332 39 -0.917432 2 H s 18 -0.746806 1 O dyy 7333 7334 Vector 95 Occ=0.000000D+00 E= 6.425953D+00 7335 MO Center= 1.0D-01, -1.6D+00, 4.8D-04, r^2= 3.6D-01 7336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7337 ----- ------------ --------------- ----- ------------ --------------- 7338 19 1.687522 1 O dyz 25 -1.111688 1 O dyz 7339 17 1.070832 1 O dxz 23 -0.712354 1 O dxz 7340 29 0.539249 1 O fxxz 34 -0.530891 1 O fyyz 7341 4 0.441365 1 O s 31 0.429463 1 O fxyz 7342 3 -0.232896 1 O s 42 0.226451 2 H pz 7343 7344 Vector 96 Occ=0.000000D+00 E= 6.504196D+00 7345 MO Center= 8.6D-02, -1.6D+00, 2.5D-04, r^2= 4.1D-01 7346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7347 ----- ------------ --------------- ----- ------------ --------------- 7348 4 9.165947 1 O s 3 -4.772166 1 O s 7349 26 -2.852697 1 O dzz 24 -2.404971 1 O dyy 7350 21 -1.886195 1 O dxx 16 1.610595 1 O dxy 7351 22 -1.120859 1 O dxy 5 0.872216 1 O s 7352 15 -0.757831 1 O dxx 9 -0.698867 1 O px 7353 7354 Vector 97 Occ=0.000000D+00 E= 6.967207D+00 7355 MO Center= 6.0D-02, -1.6D+00, -2.0D-04, r^2= 6.5D-01 7356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7357 ----- ------------ --------------- ----- ------------ --------------- 7358 28 2.112686 1 O fxxy 9 1.786605 1 O px 7359 24 -1.737219 1 O dyy 21 -1.686887 1 O dxx 7360 52 -1.571587 4 N s 44 1.495899 3 H s 7361 4 1.441212 1 O s 32 -1.251774 1 O fxzz 7362 38 1.245109 2 H s 22 -1.157857 1 O dxy 7363 7364 Vector 98 Occ=0.000000D+00 E= 7.150201D+00 7365 MO Center= 4.2D-02, -1.5D+00, 7.0D-05, r^2= 6.3D-01 7366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7367 ----- ------------ --------------- ----- ------------ --------------- 7368 10 2.590722 1 O py 24 1.844101 1 O dyy 7369 35 -1.839504 1 O fyzz 38 -1.623835 2 H s 7370 21 -1.398889 1 O dxx 9 1.319804 1 O px 7371 22 -1.173406 1 O dxy 44 1.053104 3 H s 7372 30 -0.984742 1 O fxyy 32 -0.974508 1 O fxzz 7373 7374 Vector 99 Occ=0.000000D+00 E= 1.187935D+01 7375 MO Center= 3.5D-03, 1.4D+00, -2.0D-04, r^2= 4.3D-01 7376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7377 ----- ------------ --------------- ----- ------------ --------------- 7378 52 20.339798 4 N s 72 -5.664594 4 N dyy 7379 69 -5.521569 4 N dxx 74 -5.515076 4 N dzz 7380 66 -3.240455 4 N dyy 63 -3.218748 4 N dxx 7381 68 -3.218118 4 N dzz 51 -3.008446 4 N s 7382 50 -1.759515 4 N s 53 0.850747 4 N s 7383 7384 Vector 100 Occ=0.000000D+00 E= 1.654153D+01 7385 MO Center= 7.3D-02, -1.6D+00, 7.3D-05, r^2= 3.1D-01 7386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7387 ----- ------------ --------------- ----- ------------ --------------- 7388 4 14.578955 1 O s 26 -4.299931 1 O dzz 7389 21 -4.231536 1 O dxx 24 -4.229427 1 O dyy 7390 15 -3.195287 1 O dxx 18 -3.196961 1 O dyy 7391 20 -3.188308 1 O dzz 2 -1.855725 1 O s 7392 5 0.935928 1 O s 52 0.674956 4 N s 7393 7394 Vector 101 Occ=0.000000D+00 E= 5.166509D+01 7395 MO Center= 4.5D-03, 1.4D+00, -2.4D-04, r^2= 1.0D-01 7396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7397 ----- ------------ --------------- ----- ------------ --------------- 7398 51 8.524250 4 N s 50 -4.001223 4 N s 7399 63 -2.610038 4 N dxx 66 -2.616859 4 N dyy 7400 68 -2.609940 4 N dzz 49 1.688638 4 N s 7401 52 -1.593433 4 N s 53 0.984181 4 N s 7402 4 0.217401 1 O s 72 -0.133511 4 N dyy 7403 7404 Vector 102 Occ=0.000000D+00 E= 7.176844D+01 7405 MO Center= 7.4D-02, -1.6D+00, 5.0D-05, r^2= 7.5D-02 7406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7407 ----- ------------ --------------- ----- ------------ --------------- 7408 3 10.373889 1 O s 4 -4.650004 1 O s 7409 2 -4.138075 1 O s 15 -2.649896 1 O dxx 7410 18 -2.651223 1 O dyy 20 -2.646481 1 O dzz 7411 1 1.706254 1 O s 5 0.942102 1 O s 7412 21 0.632761 1 O dxx 24 0.633754 1 O dyy 7413 7414 7415 center of mass 7416 -------------- 7417 x = 0.03372255 y = -0.15154063 z = -0.00007119 7418 7419 moments of inertia (a.u.) 7420 ------------------ 7421 290.684534368251 -0.000000000000 -0.000000000000 7422 -0.000000000000 12.365155545698 -0.000000000000 7423 -0.000000000000 -0.000000000000 293.455941489252 7424 7425 Multipole analysis of the density 7426 --------------------------------- 7427 7428 L x y z total alpha beta nuclear 7429 - - - - ----- ----- ---- ------- 7430 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 7431 7432 1 1 0 0 -0.538199 -0.269100 -0.269100 0.000000 7433 1 0 1 0 1.421632 0.710816 0.710816 0.000000 7434 1 0 0 1 0.000718 0.000359 0.000359 0.000000 7435 7436 2 2 0 0 -8.816422 -8.103884 -8.103884 7.391345 7437 2 1 1 0 2.558756 -0.207827 -0.207827 2.974411 7438 2 1 0 1 0.003213 0.001681 0.001681 -0.000149 7439 2 0 2 0 -9.543387 -88.240815 -88.240815 166.938243 7440 2 0 1 1 0.007956 -0.001316 -0.001316 0.010589 7441 2 0 0 2 -10.211707 -7.485668 -7.485668 4.759629 7442 7443 7444 General Information 7445 ------------------- 7446 SCF calculation type: DFT 7447 Wavefunction type: closed shell. 7448 No. of atoms : 7 7449 No. of electrons : 20 7450 Alpha electrons : 10 7451 Beta electrons : 10 7452 Charge : 0 7453 Spin multiplicity: 1 7454 Use of symmetry is: off; symmetry adaption is: off 7455 Maximum number of iterations: 99 7456 This is a Direct SCF calculation. 7457 AO basis - number of functions: 102 7458 number of shells: 42 7459 Convergence on energy requested: 1.00D-07 7460 Convergence on density requested: 1.00D-05 7461 Convergence on gradient requested: 5.00D-04 7462 7463 XC Information 7464 -------------- 7465 S12h Method XC Functional 7466 Hartree-Fock (Exact) Exchange 0.250 7467 Slater Exchange Functional 0.769 local 7468 S12h(GGA-part) Exchange Functional 0.750 non-local 7469 Perdew 1991 LDA Correlation Functional 1.000 local 7470 PerdewBurkeErnz. Correlation Functional 1.000 non-local 7471 7472 Grid Information 7473 ---------------- 7474 Grid used for XC integration: fine 7475 Radial quadrature: Mura-Knowles 7476 Angular quadrature: Lebedev. 7477 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7478 --- ---------- --------- --------- --------- 7479 O 0.60 70 12.0 590 7480 H 0.35 60 13.0 590 7481 N 0.65 70 12.0 590 7482 Grid pruning is: on 7483 Number of quadrature shells: 440 7484 Spatial weights used: Erf1 7485 7486 Convergence Information 7487 ----------------------- 7488 Convergence aids based upon iterative change in 7489 total energy or number of iterations. 7490 Levelshifting, if invoked, occurs when the 7491 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7492 DIIS, if invoked, will attempt to extrapolate 7493 using up to (NFOCK): 10 stored Fock matrices. 7494 7495 Damping( 0%) Levelshifting(0.5) DIIS 7496 --------------- ------------------- --------------- 7497 dE on: start ASAP start 7498 dE off: 2 iters 99 iters 99 iters 7499 7500 7501 Screening Tolerance Information 7502 ------------------------------- 7503 Density screening/tol_rho: 1.00D-11 7504 AO Gaussian exp screening on grid/accAOfunc: 16 7505 CD Gaussian exp screening on grid/accCDfunc: 20 7506 XC Gaussian exp screening on grid/accXCfunc: 20 7507 Schwarz screening/accCoul: 1.00D-12 7508 7509 7510 7511 NWChem DFT Gradient Module 7512 -------------------------- 7513 7514 7515 (CAM-)S12g/(CAM-)S12h gradients/frequencies 7516 7517 7518 7519 charge = 0.00 7520 wavefunction = closed shell 7521 7522 7523 7524 DFT ENERGY GRADIENTS 7525 7526 atom coordinates gradient 7527 x y z x y z 7528 1 O 0.141319 -2.976145 0.000084 0.012667 -0.007113 -0.000019 7529 2 H 0.011838 -1.127597 0.001434 -0.000713 0.009664 0.000045 7530 3 H -1.598561 -3.538432 -0.003797 -0.011602 -0.003038 -0.000013 7531 4 N 0.008715 2.633475 -0.000455 -0.001534 -0.006358 -0.000201 7532 5 H 0.185990 3.340843 -1.778914 0.000557 0.002215 -0.004948 7533 6 H -1.415122 3.608854 0.846494 -0.004125 0.003316 0.002443 7534 7 H 1.624298 3.091170 0.937296 0.004749 0.001319 0.002693 7535 7536 ---------------------------------------- 7537 | Time | 1-e(secs) | 2-e(secs) | 7538 ---------------------------------------- 7539 | CPU | 0.01 | 3.22 | 7540 ---------------------------------------- 7541 | WALL | 0.01 | 3.33 | 7542 ---------------------------------------- 7543 7544 Task times cpu: 16.2s wall: 17.9s 7545 7546 7547 NWChem Input Module 7548 ------------------- 7549 7550 7551 7552 Scaling coordinates for geometry "geometry" by 1.889725989 7553 (inverse scale = 0.529177249) 7554 7555 C3V symmetry detected 7556 7557 ------ 7558 auto-z 7559 ------ 7560 Looking for out-of-plane bends 7561 no constraints, skipping 0.0000000000000000 7562 no constraints, skipping 0.0000000000000000 7563 7564 7565 Geometry "geometry" -> " " 7566 --------------------------------- 7567 7568 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7569 7570 No. Tag Charge X Y Z 7571 ---- ---------------- ---------- -------------- -------------- -------------- 7572 1 N 7.0000 0.00000000 0.00000000 -0.11403216 7573 2 H 1.0000 0.66196869 0.66196869 0.26607504 7574 3 H 1.0000 -0.90426604 0.24229736 0.26607504 7575 4 H 1.0000 0.24229736 -0.90426604 0.26607504 7576 7577 Atomic Mass 7578 ----------- 7579 7580 N 14.003070 7581 H 1.007825 7582 7583 7584 Effective nuclear repulsion energy (a.u.) 11.9775159069 7585 7586 Nuclear Dipole moment (a.u.) 7587 ---------------------------- 7588 X Y Z 7589 ---------------- ---------------- ---------------- 7590 -0.0000000000 -0.0000000000 -0.0000000000 7591 7592 Symmetry information 7593 -------------------- 7594 7595 Group name C3v 7596 Group number 17 7597 Group order 6 7598 No. of unique centers 2 7599 7600 Symmetry unique atoms 7601 7602 1 2 7603 7604 7605 7606 Z-matrix (autoz) 7607 -------- 7608 7609 Units are Angstrom for bonds and degrees for angles 7610 7611 Type Name I J K L M Value 7612 ----------- -------- ----- ----- ----- ----- ----- ---------- 7613 1 Stretch 1 2 1.01039 7614 2 Stretch 1 3 1.01039 7615 3 Stretch 1 4 1.01039 7616 4 Bend 2 1 3 106.72101 7617 5 Bend 2 1 4 106.72101 7618 6 Bend 3 1 4 106.72101 7619 7 Torsion 2 1 3 4 -113.82384 7620 8 Torsion 2 1 4 3 113.82384 7621 9 Torsion 3 1 2 4 113.82384 7622 10 Torsion 2 4 1 3 -113.82384 7623 11 Torsion 3 2 1 4 -113.82384 7624 12 Torsion 2 3 1 4 113.82384 7625 7626 7627 XYZ format geometry 7628 ------------------- 7629 4 7630 geometry 7631 N 0.00000000 0.00000000 -0.11403216 7632 H 0.66196869 0.66196869 0.26607504 7633 H -0.90426604 0.24229736 0.26607504 7634 H 0.24229736 -0.90426604 0.26607504 7635 7636 ============================================================================== 7637 internuclear distances 7638 ------------------------------------------------------------------------------ 7639 center one | center two | atomic units | angstroms 7640 ------------------------------------------------------------------------------ 7641 2 H | 1 N | 1.90936 | 1.01039 7642 3 H | 1 N | 1.90936 | 1.01039 7643 4 H | 1 N | 1.90936 | 1.01039 7644 ------------------------------------------------------------------------------ 7645 number of included internuclear distances: 3 7646 ============================================================================== 7647 7648 7649 7650 ============================================================================== 7651 internuclear angles 7652 ------------------------------------------------------------------------------ 7653 center 1 | center 2 | center 3 | degrees 7654 ------------------------------------------------------------------------------ 7655 2 H | 1 N | 3 H | 106.72 7656 2 H | 1 N | 4 H | 106.72 7657 3 H | 1 N | 4 H | 106.72 7658 ------------------------------------------------------------------------------ 7659 number of included internuclear angles: 3 7660 ============================================================================== 7661 7662 7663 7664 7665 NWChem DFT Module 7666 ----------------- 7667 7668 7669 (CAM-)S12g/(CAM-)S12h gradients/frequencies 7670 7671 7672 7673 7674 Summary of "ao basis" -> "ao basis" (cartesian) 7675 ------------------------------------------------------------------------------ 7676 Tag Description Shells Functions and Types 7677 ---------------- ------------------------------ ------ --------------------- 7678 N def2-tzvp 11 36 5s3p2d1f 7679 H def2-tzvp 4 6 3s1p 7680 7681 7682 Symmetry analysis of basis 7683 -------------------------- 7684 7685 a1 20 7686 a2 2 7687 e 32 7688 7689 int_init: cando_txs set to always be F 7690 Caching 1-el integrals 7691 Rotation of axis 7692 7693 General Information 7694 ------------------- 7695 SCF calculation type: DFT 7696 Wavefunction type: closed shell. 7697 No. of atoms : 4 7698 No. of electrons : 10 7699 Alpha electrons : 5 7700 Beta electrons : 5 7701 Charge : 0 7702 Spin multiplicity: 1 7703 Use of symmetry is: on ; symmetry adaption is: on 7704 Maximum number of iterations: 99 7705 This is a Direct SCF calculation. 7706 AO basis - number of functions: 54 7707 number of shells: 23 7708 Convergence on energy requested: 1.00D-07 7709 Convergence on density requested: 1.00D-05 7710 Convergence on gradient requested: 5.00D-04 7711 7712 XC Information 7713 -------------- 7714 CAM-S12g Method XC Functional 7715 Hartree-Fock (Exact) Exchange 1.000 7716 CAM-S12g(GGA-part) Exchange Functional 1.000 7717 Perdew 1991 LDA Correlation Functional 1.000 local 7718 PerdewBurkeErnz. Correlation Functional 1.000 non-local 7719 7720 Range-Separation Parameters 7721 --------------------------- 7722 Alpha : 0.00 7723 Beta : 0.34 7724 Gamma : 1.52 7725 Short-Range HF : F 7726 7727 Grid Information 7728 ---------------- 7729 Grid used for XC integration: fine 7730 Radial quadrature: Mura-Knowles 7731 Angular quadrature: Lebedev. 7732 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7733 --- ---------- --------- --------- --------- 7734 N 0.65 70 8.0 590 7735 H 0.35 60 10.0 590 7736 Grid pruning is: on 7737 Number of quadrature shells: 130 7738 Spatial weights used: Erf1 7739 7740 Convergence Information 7741 ----------------------- 7742 Convergence aids based upon iterative change in 7743 total energy or number of iterations. 7744 Levelshifting, if invoked, occurs when the 7745 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7746 DIIS, if invoked, will attempt to extrapolate 7747 using up to (NFOCK): 10 stored Fock matrices. 7748 7749 Damping( 0%) Levelshifting(0.5) DIIS 7750 --------------- ------------------- --------------- 7751 dE on: start ASAP start 7752 dE off: 2 iters 99 iters 99 iters 7753 7754 7755 Screening Tolerance Information 7756 ------------------------------- 7757 Density screening/tol_rho: 1.00D-11 7758 AO Gaussian exp screening on grid/accAOfunc: 16 7759 CD Gaussian exp screening on grid/accCDfunc: 20 7760 XC Gaussian exp screening on grid/accXCfunc: 20 7761 Schwarz screening/accCoul: 1.00D-12 7762 7763 Dispersion Parameters 7764 --------------------- 7765 7766 DFT-D3 Model 7767 s8 scale factor : 1.000000000000 7768 sr6 scale factor : 0.861243550000 7769 sr8 scale factor : 1.202504510000 7770 vdW contrib : 1.000000000000 7771 7772 7773 DFT-D3 Model 7774 s8 scale factor : -0.000020420493 7775 sr6 scale factor : 7776 7777 !! nbf/nmo/basis-name mismatch 7778 nbf= 54 nbf_file= 102 7779 nmo= 54 nmo_file= 102 7780 basis="ao basis" basis_file="ao basis" 7781 7782 Either an incorrect movecs file was specified, or linear dependence has changed, 7783 or the basis name was changed. 7784 7785 Loading old vectors from job with title : 7786 7787(CAM-)S12g/(CAM-)S12h gradients/frequencies 7788 7789 7790 Load of old vectors failed. Forcing atomic density guess 7791 7792 7793 Superposition of Atomic Density Guess 7794 ------------------------------------- 7795 7796 Sum of atomic energies: -55.81097942 7797 7798 Non-variational initial energy 7799 ------------------------------ 7800 7801 Total energy = -56.228102 7802 1-e energy = -98.244775 7803 2-e energy = 30.039157 7804 HOMO = -0.383258 7805 LUMO = 0.062069 7806 7807 7808 Symmetry analysis of molecular orbitals - initial 7809 ------------------------------------------------- 7810 7811 Numbering of irreducible representations: 7812 7813 1 a1 2 a2 3 e 7814 7815 Orbital symmetries: 7816 7817 1 a1 2 a1 3 e 4 e 5 a1 7818 6 a1 7 e 8 e 9 e 10 e 7819 11 a1 12 a1 13 e 14 e 15 a1 7820 7821 Time after variat. SCF: 103.7 7822 Time prior to 1st pass: 103.7 7823 7824 Grid_pts file = ./dft_s12gh_dat.gridpts.0 7825 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7826 Max. records in memory = 15 Max. recs in file = 506625431 7827 7828 Grid integrated density: 10.000000187955 7829 Requested integration accuracy: 0.10E-13 7830 7831 Memory utilization after 1st SCF pass: 7832 Heap Space remaining (MW): 125.13 125133508 7833 Stack Space remaining (MW): 208.70 208704100 7834 7835 convergence iter energy DeltaE RMS-Dens Diis-err time 7836 ---------------- ----- ----------------- --------- --------- --------- ------ 7837 d= 0,ls=0.0,diis 1 -56.5287944073 -6.85D+01 9.03D-03 4.18D-01 104.1 7838 Grid integrated density: 10.000000225329 7839 Requested integration accuracy: 0.10E-13 7840 d= 0,ls=0.0,diis 2 -56.5374435472 -8.65D-03 3.80D-03 1.61D-01 104.5 7841 Grid integrated density: 10.000000198615 7842 Requested integration accuracy: 0.10E-13 7843 d= 0,ls=0.0,diis 3 -56.5505881401 -1.31D-02 1.27D-03 3.00D-02 104.9 7844 Grid integrated density: 10.000000207314 7845 Requested integration accuracy: 0.10E-13 7846 d= 0,ls=0.0,diis 4 -56.5535283087 -2.94D-03 1.18D-04 1.30D-04 105.3 7847 Grid integrated density: 10.000000206911 7848 Requested integration accuracy: 0.10E-13 7849 d= 0,ls=0.0,diis 5 -56.5535413037 -1.30D-05 1.65D-05 4.28D-07 105.7 7850 Grid integrated density: 10.000000206878 7851 Requested integration accuracy: 0.10E-13 7852 d= 0,ls=0.0,diis 6 -56.5535413955 -9.19D-08 3.94D-06 1.48D-08 106.1 7853 7854 7855 Total DFT energy = -56.553541395512 7856 One electron energy = -99.766578404897 7857 Coulomb energy = 39.245507892325 7858 Exchange-Corr. energy = -8.009966369376 7859 Nuclear repulsion energy = 11.977515906929 7860 7861 Dispersion correction = -0.000020420493 7862 7863 Numeric. integr. density = 10.000000206878 7864 7865 Total iterative time = 2.4s 7866 7867 7868 7869 Occupations of the irreducible representations 7870 ---------------------------------------------- 7871 7872 irrep alpha beta 7873 -------- -------- -------- 7874 a1 3.0 3.0 7875 a2 0.0 0.0 7876 e 2.0 2.0 7877 7878 7879 DFT Final Molecular Orbital Analysis 7880 ------------------------------------ 7881 7882 Vector 1 Occ=2.000000D+00 E=-1.422660D+01 Symmetry=a1 7883 MO Center= 3.5D-21, 4.1D-21, -1.1D-01, r^2= 2.0D-02 7884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7885 ----- ------------ --------------- ----- ------------ --------------- 7886 2 0.619322 1 N s 1 0.449841 1 N s 7887 4 -0.107412 1 N s 3 0.098405 1 N s 7888 7889 Vector 2 Occ=2.000000D+00 E=-9.138252D-01 Symmetry=a1 7890 MO Center= -4.8D-18, -2.0D-17, 8.2D-02, r^2= 6.9D-01 7891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7892 ----- ------------ --------------- ----- ------------ --------------- 7893 4 0.504848 1 N s 3 0.237486 1 N s 7894 2 -0.207236 1 N s 5 0.124743 1 N s 7895 1 -0.095451 1 N s 37 0.090716 2 H s 7896 43 0.090716 3 H s 49 0.090716 4 H s 7897 38 0.084779 2 H s 44 0.084779 3 H s 7898 7899 Vector 3 Occ=2.000000D+00 E=-4.992084D-01 Symmetry=e 7900 MO Center= -7.1D-02, -1.7D-01, 5.5D-02, r^2= 9.6D-01 7901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7902 ----- ------------ --------------- ----- ------------ --------------- 7903 7 0.287085 1 N py 50 -0.224750 4 H s 7904 10 0.205364 1 N py 6 -0.192708 1 N px 7905 44 0.178908 3 H s 49 -0.163816 4 H s 7906 9 -0.137852 1 N px 43 0.130403 3 H s 7907 13 0.114275 1 N py 12 -0.076708 1 N px 7908 7909 Vector 4 Occ=2.000000D+00 E=-4.992084D-01 Symmetry=e 7910 MO Center= 7.1D-02, 1.7D-01, 5.5D-02, r^2= 9.6D-01 7911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7912 ----- ------------ --------------- ----- ------------ --------------- 7913 6 0.287085 1 N px 38 0.233052 2 H s 7914 9 0.205364 1 N px 7 0.192708 1 N py 7915 37 0.169868 2 H s 44 -0.156226 3 H s 7916 10 0.137852 1 N py 12 0.114275 1 N px 7917 43 -0.113871 3 H s 13 0.076708 1 N py 7918 7919 Vector 5 Occ=2.000000D+00 E=-3.023303D-01 Symmetry=a1 7920 MO Center= 9.6D-19, -5.3D-19, -2.6D-01, r^2= 9.2D-01 7921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7922 ----- ------------ --------------- ----- ------------ --------------- 7923 8 0.400807 1 N pz 14 0.345069 1 N pz 7924 11 0.321812 1 N pz 4 -0.164651 1 N s 7925 5 -0.130203 1 N s 3 -0.123921 1 N s 7926 2 0.071892 1 N s 38 0.048218 2 H s 7927 44 0.048218 3 H s 50 0.048218 4 H s 7928 7929 Vector 6 Occ=0.000000D+00 E= 4.530996D-02 Symmetry=a1 7930 MO Center= -4.9D-16, -4.4D-16, 4.6D-01, r^2= 4.7D+00 7931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7932 ----- ------------ --------------- ----- ------------ --------------- 7933 5 2.330488 1 N s 39 -1.064121 2 H s 7934 45 -1.064121 3 H s 51 -1.064121 4 H s 7935 4 0.521141 1 N s 14 0.446957 1 N pz 7936 21 -0.231938 1 N dxx 24 -0.231938 1 N dyy 7937 26 -0.213631 1 N dzz 3 -0.149815 1 N s 7938 7939 Vector 7 Occ=0.000000D+00 E= 1.291846D-01 Symmetry=e 7940 MO Center= -3.3D-01, -6.5D-01, 4.8D-01, r^2= 4.4D+00 7941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7942 ----- ------------ --------------- ----- ------------ --------------- 7943 51 2.138378 4 H s 45 -1.778987 3 H s 7944 13 0.822127 1 N py 12 -0.596674 1 N px 7945 39 -0.359391 2 H s 7 0.198830 1 N py 7946 50 -0.172360 4 H s 6 -0.144305 1 N px 7947 44 0.143392 3 H s 10 -0.067668 1 N py 7948 7949 Vector 8 Occ=0.000000D+00 E= 1.291846D-01 Symmetry=e 7950 MO Center= 3.3D-01, 6.5D-01, 4.8D-01, r^2= 4.4D+00 7951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7952 ----- ------------ --------------- ----- ------------ --------------- 7953 39 2.261692 2 H s 45 -1.442088 3 H s 7954 12 -0.822127 1 N px 51 -0.819604 4 H s 7955 13 -0.596674 1 N py 6 -0.198830 1 N px 7956 38 -0.182299 2 H s 7 -0.144305 1 N py 7957 44 0.116237 3 H s 22 0.108691 1 N dxy 7958 7959 Vector 9 Occ=0.000000D+00 E= 3.222880D-01 Symmetry=e 7960 MO Center= -2.1D-01, -9.3D-02, -2.7D-01, r^2= 2.8D+00 7961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7962 ----- ------------ --------------- ----- ------------ --------------- 7963 38 -1.485325 2 H s 13 1.439198 1 N py 7964 12 0.983775 1 N px 50 0.984441 4 H s 7965 44 0.500884 3 H s 22 0.246661 1 N dxy 7966 25 0.235370 1 N dyz 23 0.160889 1 N dxz 7967 39 -0.143226 2 H s 10 0.123830 1 N py 7968 7969 Vector 10 Occ=0.000000D+00 E= 3.222880D-01 Symmetry=e 7970 MO Center= 2.1D-01, 9.3D-02, -2.7D-01, r^2= 2.8D+00 7971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7972 ----- ------------ --------------- ----- ------------ --------------- 7973 12 1.439198 1 N px 44 1.425920 3 H s 7974 50 -1.146738 4 H s 13 -0.983775 1 N py 7975 38 -0.279182 2 H s 23 0.235370 1 N dxz 7976 25 -0.160889 1 N dyz 45 0.137498 3 H s 7977 9 0.123830 1 N px 21 -0.123331 1 N dxx 7978 7979 Vector 11 Occ=0.000000D+00 E= 3.546493D-01 Symmetry=a1 7980 MO Center= 7.5D-15, -5.6D-15, -4.9D-01, r^2= 2.9D+00 7981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7982 ----- ------------ --------------- ----- ------------ --------------- 7983 14 1.411122 1 N pz 11 -1.030166 1 N pz 7984 3 0.565330 1 N s 5 -0.454609 1 N s 7985 4 -0.370872 1 N s 21 0.369759 1 N dxx 7986 24 0.369759 1 N dyy 26 0.341451 1 N dzz 7987 38 -0.303348 2 H s 44 -0.303348 3 H s 7988 7989 Vector 12 Occ=0.000000D+00 E= 4.675074D-01 Symmetry=a1 7990 MO Center= -2.2D-15, -2.4D-15, 4.8D-01, r^2= 3.8D+00 7991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7992 ----- ------------ --------------- ----- ------------ --------------- 7993 5 5.399353 1 N s 3 -1.524095 1 N s 7994 39 -1.467865 2 H s 45 -1.467865 3 H s 7995 51 -1.467865 4 H s 21 -1.018283 1 N dxx 7996 24 -1.018283 1 N dyy 14 1.011611 1 N pz 7997 26 -1.008284 1 N dzz 11 -0.717243 1 N pz 7998 7999 Vector 13 Occ=0.000000D+00 E= 5.183724D-01 Symmetry=a1 8000 MO Center= 1.6D-15, -5.2D-15, 3.2D-01, r^2= 2.4D+00 8001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8002 ----- ------------ --------------- ----- ------------ --------------- 8003 5 5.099392 1 N s 38 -1.447899 2 H s 8004 44 -1.447899 3 H s 50 -1.447899 4 H s 8005 4 1.114597 1 N s 14 1.043269 1 N pz 8006 3 -0.855538 1 N s 39 -0.615963 2 H s 8007 45 -0.615963 3 H s 51 -0.615963 4 H s 8008 8009 Vector 14 Occ=0.000000D+00 E= 5.360282D-01 Symmetry=e 8010 MO Center= 3.1D-01, 1.8D-01, 1.8D-01, r^2= 3.4D+00 8011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8012 ----- ------------ --------------- ----- ------------ --------------- 8013 39 2.419201 2 H s 13 -1.676318 1 N py 8014 51 -1.476924 4 H s 10 1.315417 1 N py 8015 12 -1.296943 1 N px 9 1.017719 1 N px 8016 38 -0.974973 2 H s 45 -0.942276 3 H s 8017 50 0.595222 4 H s 44 0.379751 3 H s 8018 8019 Vector 15 Occ=0.000000D+00 E= 5.360282D-01 Symmetry=e 8020 MO Center= -3.1D-01, -1.8D-01, 1.8D-01, r^2= 3.4D+00 8021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8022 ----- ------------ --------------- ----- ------------ --------------- 8023 45 2.249429 3 H s 51 -1.940750 4 H s 8024 12 1.676318 1 N px 9 -1.315417 1 N px 8025 13 -1.296943 1 N py 10 1.017719 1 N py 8026 44 -0.906553 3 H s 50 0.782150 4 H s 8027 39 -0.308679 2 H s 6 -0.230925 1 N px 8028 8029 Vector 16 Occ=0.000000D+00 E= 9.337311D-01 Symmetry=e 8030 MO Center= -1.0D-02, 9.3D-03, -2.4D-02, r^2= 1.1D+00 8031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8032 ----- ------------ --------------- ----- ------------ --------------- 8033 23 0.984041 1 N dxz 22 -0.625080 1 N dxy 8034 21 0.330313 1 N dxx 24 -0.330313 1 N dyy 8035 44 -0.188937 3 H s 12 -0.178412 1 N px 8036 48 -0.143046 3 H pz 52 0.143482 4 H px 8037 38 0.133499 2 H s 41 -0.118981 2 H py 8038 8039 Vector 17 Occ=0.000000D+00 E= 9.337311D-01 Symmetry=e 8040 MO Center= 1.0D-02, -9.3D-03, -2.4D-02, r^2= 1.1D+00 8041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8042 ----- ------------ --------------- ----- ------------ --------------- 8043 25 0.984041 1 N dyz 22 -0.660626 1 N dxy 8044 21 -0.312540 1 N dxx 24 0.312540 1 N dyy 8045 50 -0.186158 4 H s 13 -0.178412 1 N py 8046 47 0.146738 3 H py 38 0.141090 2 H s 8047 54 -0.140943 4 H pz 40 -0.116598 2 H px 8048 8049 Vector 18 Occ=0.000000D+00 E= 1.171911D+00 Symmetry=a1 8050 MO Center= -4.3D-16, 1.7D-16, -4.4D-03, r^2= 1.5D+00 8051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8052 ----- ------------ --------------- ----- ------------ --------------- 8053 5 2.855331 1 N s 38 -1.205977 2 H s 8054 44 -1.205977 3 H s 50 -1.205977 4 H s 8055 26 -1.131450 1 N dzz 14 0.896546 1 N pz 8056 4 0.511579 1 N s 21 0.474255 1 N dxx 8057 24 0.474255 1 N dyy 39 -0.308194 2 H s 8058 8059 Vector 19 Occ=0.000000D+00 E= 1.275510D+00 Symmetry=e 8060 MO Center= -7.4D-02, 8.0D-03, -4.6D-02, r^2= 2.2D+00 8061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8062 ----- ------------ --------------- ----- ------------ --------------- 8063 44 2.814380 3 H s 23 1.844421 1 N dxz 8064 50 -1.595602 4 H s 38 -1.218778 2 H s 8065 9 1.187765 1 N px 21 -1.030678 1 N dxx 8066 24 1.030678 1 N dyy 22 0.986737 1 N dxy 8067 12 0.950073 1 N px 25 -0.650259 1 N dyz 8068 8069 Vector 20 Occ=0.000000D+00 E= 1.275510D+00 Symmetry=e 8070 MO Center= 7.4D-02, -8.0D-03, -4.6D-02, r^2= 2.2D+00 8071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8072 ----- ------------ --------------- ----- ------------ --------------- 8073 38 2.546104 2 H s 50 -2.328545 4 H s 8074 22 -2.061357 1 N dxy 25 -1.844421 1 N dyz 8075 10 -1.187765 1 N py 13 -0.950073 1 N py 8076 23 -0.650259 1 N dxz 21 -0.493369 1 N dxx 8077 24 0.493369 1 N dyy 9 -0.418752 1 N px 8078 8079 Vector 21 Occ=0.000000D+00 E= 1.639685D+00 Symmetry=a1 8080 MO Center= 9.1D-15, 2.8D-16, 3.2D-02, r^2= 1.9D+00 8081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8082 ----- ------------ --------------- ----- ------------ --------------- 8083 11 3.017806 1 N pz 21 1.381757 1 N dxx 8084 24 1.381757 1 N dyy 5 -1.242069 1 N s 8085 38 -1.214941 2 H s 44 -1.214941 3 H s 8086 50 -1.214941 4 H s 4 -1.041508 1 N s 8087 3 1.025294 1 N s 8 -0.977353 1 N pz 8088 8089 Vector 22 Occ=0.000000D+00 E= 1.645960D+00 Symmetry=a2 8090 MO Center= -1.1D-15, -8.2D-15, 2.7D-01, r^2= 1.4D+00 8091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8092 ----- ------------ --------------- ----- ------------ --------------- 8093 47 0.593855 3 H py 52 -0.593855 4 H px 8094 40 0.434732 2 H px 41 -0.434732 2 H py 8095 46 0.159123 3 H px 53 -0.159123 4 H py 8096 8097 Vector 23 Occ=0.000000D+00 E= 1.668952D+00 Symmetry=a1 8098 MO Center= 1.8D-15, 3.7D-15, -3.6D-01, r^2= 2.0D+00 8099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8100 ----- ------------ --------------- ----- ------------ --------------- 8101 4 8.452980 1 N s 3 -4.365116 1 N s 8102 21 -3.791463 1 N dxx 24 -3.791463 1 N dyy 8103 26 -3.764090 1 N dzz 5 3.309055 1 N s 8104 38 0.858885 2 H s 44 0.858885 3 H s 8105 50 0.858885 4 H s 39 -0.721190 2 H s 8106 8107 Vector 24 Occ=0.000000D+00 E= 1.696889D+00 Symmetry=e 8108 MO Center= 9.0D-02, 1.3D-01, 1.6D-01, r^2= 1.8D+00 8109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8110 ----- ------------ --------------- ----- ------------ --------------- 8111 9 2.345795 1 N px 10 1.969591 1 N py 8112 38 -1.401976 2 H s 39 1.299062 2 H s 8113 12 -1.059099 1 N px 13 -0.889247 1 N py 8114 44 0.806834 3 H s 22 0.760307 1 N dxy 8115 45 -0.747608 3 H s 6 -0.660339 1 N px 8116 8117 Vector 25 Occ=0.000000D+00 E= 1.696889D+00 Symmetry=e 8118 MO Center= -9.0D-02, -1.3D-01, 1.6D-01, r^2= 1.8D+00 8119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8120 ----- ------------ --------------- ----- ------------ --------------- 8121 10 2.345795 1 N py 9 -1.969591 1 N px 8122 50 1.275257 4 H s 51 -1.181645 4 H s 8123 44 -1.153037 3 H s 45 1.068397 3 H s 8124 13 -1.059099 1 N py 12 0.889247 1 N px 8125 7 -0.660339 1 N py 25 0.591253 1 N dyz 8126 8127 Vector 26 Occ=0.000000D+00 E= 1.868605D+00 Symmetry=e 8128 MO Center= 2.1D-01, 7.7D-02, -4.0D-02, r^2= 1.6D+00 8129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8130 ----- ------------ --------------- ----- ------------ --------------- 8131 10 2.355574 1 N py 9 1.516698 1 N px 8132 38 -1.018021 2 H s 39 0.932792 2 H s 8133 13 -0.766024 1 N py 50 0.700004 4 H s 8134 42 0.685033 2 H pz 51 -0.641400 4 H s 8135 7 -0.620516 1 N py 28 -0.531634 1 N fxxy 8136 8137 Vector 27 Occ=0.000000D+00 E= 1.868605D+00 Symmetry=e 8138 MO Center= -2.1D-01, -7.7D-02, -4.0D-02, r^2= 1.6D+00 8139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8140 ----- ------------ --------------- ----- ------------ --------------- 8141 9 2.355574 1 N px 10 -1.516698 1 N py 8142 44 0.991902 3 H s 45 -0.908860 3 H s 8143 50 -0.771361 4 H s 12 -0.766024 1 N px 8144 51 0.706783 4 H s 48 -0.667457 3 H pz 8145 6 -0.620516 1 N px 27 -0.531634 1 N fxxx 8146 8147 Vector 28 Occ=0.000000D+00 E= 2.150691D+00 Symmetry=a1 8148 MO Center= 1.6D-15, -2.0D-15, 3.4D-01, r^2= 1.7D+00 8149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8150 ----- ------------ --------------- ----- ------------ --------------- 8151 4 10.304524 1 N s 3 -4.424072 1 N s 8152 5 3.318675 1 N s 26 -3.155736 1 N dzz 8153 21 -2.581482 1 N dxx 24 -2.581482 1 N dyy 8154 38 -1.850391 2 H s 44 -1.850391 3 H s 8155 50 -1.850391 4 H s 14 1.002564 1 N pz 8156 8157 Vector 29 Occ=0.000000D+00 E= 2.263673D+00 Symmetry=a1 8158 MO Center= -2.4D-15, 4.6D-16, 3.3D-01, r^2= 1.4D+00 8159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8160 ----- ------------ --------------- ----- ------------ --------------- 8161 11 1.434356 1 N pz 4 1.295066 1 N s 8162 5 1.152016 1 N s 21 -0.824262 1 N dxx 8163 24 -0.824262 1 N dyy 42 -0.713035 2 H pz 8164 48 -0.713035 3 H pz 54 -0.713035 4 H pz 8165 3 -0.639917 1 N s 38 -0.570238 2 H s 8166 8167 Vector 30 Occ=0.000000D+00 E= 2.367662D+00 Symmetry=e 8168 MO Center= 2.7D-01, 2.5D-02, 1.0D-01, r^2= 1.6D+00 8169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8170 ----- ------------ --------------- ----- ------------ --------------- 8171 38 1.855123 2 H s 50 -1.508350 4 H s 8172 31 -0.899451 1 N fxyz 40 -0.792796 2 H px 8173 25 -0.738745 1 N dyz 53 -0.674888 4 H py 8174 37 -0.666026 2 H s 41 -0.564865 2 H py 8175 49 0.541528 4 H s 10 -0.504929 1 N py 8176 8177 Vector 31 Occ=0.000000D+00 E= 2.367662D+00 Symmetry=e 8178 MO Center= -2.7D-01, -2.5D-02, 1.0D-01, r^2= 1.6D+00 8179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8180 ----- ------------ --------------- ----- ------------ --------------- 8181 44 1.941902 3 H s 50 -1.271265 4 H s 8182 46 0.992247 3 H px 23 0.738745 1 N dxz 8183 53 -0.729274 4 H py 43 -0.697181 3 H s 8184 38 -0.670637 2 H s 41 0.560654 2 H py 8185 9 0.504929 1 N px 49 0.456409 4 H s 8186 8187 Vector 32 Occ=0.000000D+00 E= 2.394670D+00 Symmetry=e 8188 MO Center= 4.5D-02, 4.9D-02, 1.6D-01, r^2= 1.6D+00 8189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8190 ----- ------------ --------------- ----- ------------ --------------- 8191 21 1.054728 1 N dxx 24 -1.054728 1 N dyy 8192 50 0.916481 4 H s 44 -0.895802 3 H s 8193 41 0.667230 2 H py 40 -0.650093 2 H px 8194 54 -0.647762 4 H pz 48 0.633146 3 H pz 8195 47 0.601133 3 H py 52 -0.573468 4 H px 8196 8197 Vector 33 Occ=0.000000D+00 E= 2.394670D+00 Symmetry=e 8198 MO Center= -4.5D-02, -4.9D-02, 1.6D-01, r^2= 1.6D+00 8199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8200 ----- ------------ --------------- ----- ------------ --------------- 8201 22 2.109457 1 N dxy 38 -1.046322 2 H s 8202 42 0.739533 2 H pz 52 0.711469 4 H px 8203 47 0.688254 3 H py 44 0.541070 3 H s 8204 46 0.512654 3 H px 50 0.505252 4 H s 8205 53 0.497145 4 H py 23 -0.452091 1 N dxz 8206 8207 Vector 34 Occ=0.000000D+00 E= 3.054778D+00 Symmetry=a1 8208 MO Center= 1.4D-14, -6.7D-14, 2.5D-01, r^2= 1.7D+00 8209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8210 ----- ------------ --------------- ----- ------------ --------------- 8211 4 5.884716 1 N s 11 2.136070 1 N pz 8212 38 -2.113604 2 H s 44 -2.113604 3 H s 8213 50 -2.113604 4 H s 46 -1.308791 3 H px 8214 53 -1.308791 4 H py 3 -1.066175 1 N s 8215 40 0.958102 2 H px 41 0.958102 2 H py 8216 8217 Vector 35 Occ=0.000000D+00 E= 3.204602D+00 Symmetry=e 8218 MO Center= 3.3D-03, 1.9D-01, 1.9D-01, r^2= 1.4D+00 8219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8220 ----- ------------ --------------- ----- ------------ --------------- 8221 9 3.837065 1 N px 38 -2.413964 2 H s 8222 23 2.324159 1 N dxz 44 2.051203 3 H s 8223 22 1.913753 1 N dxy 10 1.629517 1 N py 8224 41 1.081473 2 H py 46 1.017213 3 H px 8225 25 0.987019 1 N dyz 40 0.811318 2 H px 8226 8227 Vector 36 Occ=0.000000D+00 E= 3.204602D+00 Symmetry=e 8228 MO Center= -3.3D-03, -1.9D-01, 1.9D-01, r^2= 1.4D+00 8229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8230 ----- ------------ --------------- ----- ------------ --------------- 8231 10 3.837065 1 N py 50 2.577965 4 H s 8232 25 2.324159 1 N dyz 9 -1.629517 1 N px 8233 44 -1.603143 3 H s 53 1.399030 4 H py 8234 23 -0.987019 1 N dxz 38 -0.974822 2 H s 8235 46 -0.962599 3 H px 21 0.956876 1 N dxx 8236 8237 Vector 37 Occ=0.000000D+00 E= 4.081180D+00 Symmetry=a1 8238 MO Center= 8.0D-17, -3.1D-16, -1.6D-01, r^2= 6.5D-01 8239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8240 ----- ------------ --------------- ----- ------------ --------------- 8241 29 1.369111 1 N fxxz 34 1.369111 1 N fyyz 8242 28 -0.913934 1 N fxxy 30 -0.913934 1 N fxyy 8243 36 -0.776390 1 N fzzz 11 0.368423 1 N pz 8244 5 0.340618 1 N s 38 -0.319111 2 H s 8245 44 -0.319111 3 H s 50 -0.319111 4 H s 8246 8247 Vector 38 Occ=0.000000D+00 E= 4.330547D+00 Symmetry=e 8248 MO Center= -3.2D-02, -4.1D-02, -2.1D-02, r^2= 6.4D-01 8249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8250 ----- ------------ --------------- ----- ------------ --------------- 8251 35 1.759520 1 N fyzz 32 -1.559093 1 N fxzz 8252 19 0.620823 1 N dyz 17 -0.550105 1 N dxz 8253 10 -0.526254 1 N py 9 0.466308 1 N px 8254 50 -0.440597 4 H s 28 -0.429395 1 N fxxy 8255 33 -0.429395 1 N fyyy 44 0.410906 3 H s 8256 8257 Vector 39 Occ=0.000000D+00 E= 4.330547D+00 Symmetry=e 8258 MO Center= 3.2D-02, 4.1D-02, -2.1D-02, r^2= 6.4D-01 8259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8260 ----- ------------ --------------- ----- ------------ --------------- 8261 32 1.759520 1 N fxzz 35 1.559093 1 N fyzz 8262 31 0.767924 1 N fxyz 17 0.620823 1 N dxz 8263 19 0.550105 1 N dyz 9 -0.526254 1 N px 8264 38 0.491616 2 H s 10 -0.466308 1 N py 8265 27 -0.429395 1 N fxxx 30 -0.429395 1 N fxyy 8266 8267 Vector 40 Occ=0.000000D+00 E= 4.459223D+00 Symmetry=a2 8268 MO Center= -2.9D-15, -2.3D-15, -9.7D-02, r^2= 7.0D-01 8269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8270 ----- ------------ --------------- ----- ------------ --------------- 8271 28 1.930243 1 N fxxy 30 -1.930243 1 N fxyy 8272 27 0.643414 1 N fxxx 33 -0.643414 1 N fyyy 8273 47 -0.333034 3 H py 52 0.333034 4 H px 8274 40 -0.243798 2 H px 41 0.243798 2 H py 8275 46 -0.089236 3 H px 53 0.089236 4 H py 8276 8277 Vector 41 Occ=0.000000D+00 E= 4.489078D+00 Symmetry=a1 8278 MO Center= 1.0D-15, 1.0D-15, 6.0D-03, r^2= 8.2D-01 8279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8280 ----- ------------ --------------- ----- ------------ --------------- 8281 4 4.954035 1 N s 11 -2.893700 1 N pz 8282 3 -2.661194 1 N s 36 2.202501 1 N fzzz 8283 29 1.747155 1 N fxxz 34 1.747155 1 N fyyz 8284 26 -1.673670 1 N dzz 21 -1.389311 1 N dxx 8285 24 -1.389311 1 N dyy 5 0.765029 1 N s 8286 8287 Vector 42 Occ=0.000000D+00 E= 4.537530D+00 Symmetry=e 8288 MO Center= -1.5D-02, -6.1D-02, -8.9D-02, r^2= 8.8D-01 8289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8290 ----- ------------ --------------- ----- ------------ --------------- 8291 9 3.169944 1 N px 10 1.776600 1 N py 8292 27 -1.757553 1 N fxxx 30 -1.757553 1 N fxyy 8293 32 -1.752175 1 N fxzz 31 1.057864 1 N fxyz 8294 28 -0.985023 1 N fxxy 33 -0.985023 1 N fyyy 8295 35 -0.982009 1 N fyzz 12 -0.943272 1 N px 8296 8297 Vector 43 Occ=0.000000D+00 E= 4.537530D+00 Symmetry=e 8298 MO Center= 1.5D-02, 6.1D-02, -8.9D-02, r^2= 8.8D-01 8299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8300 ----- ------------ --------------- ----- ------------ --------------- 8301 10 3.169944 1 N py 9 -1.776600 1 N px 8302 28 -1.757553 1 N fxxy 33 -1.757553 1 N fyyy 8303 35 -1.752175 1 N fyzz 27 0.985023 1 N fxxx 8304 30 0.985023 1 N fxyy 32 0.982009 1 N fxzz 8305 13 -0.943272 1 N py 51 -0.760598 4 H s 8306 8307 Vector 44 Occ=0.000000D+00 E= 4.609825D+00 Symmetry=a1 8308 MO Center= -1.5D-14, 3.2D-15, -2.7D-01, r^2= 8.0D-01 8309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8310 ----- ------------ --------------- ----- ------------ --------------- 8311 4 30.640488 1 N s 3 -16.079988 1 N s 8312 26 -8.730912 1 N dzz 21 -8.097642 1 N dxx 8313 24 -8.097642 1 N dyy 5 1.141384 1 N s 8314 15 -0.891386 1 N dxx 18 -0.891386 1 N dyy 8315 29 -0.541763 1 N fxxz 34 -0.541763 1 N fyyz 8316 8317 Vector 45 Occ=0.000000D+00 E= 4.645883D+00 Symmetry=e 8318 MO Center= 3.5D-03, 1.4D-03, -2.2D-01, r^2= 5.5D-01 8319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8320 ----- ------------ --------------- ----- ------------ --------------- 8321 32 1.467746 1 N fxzz 17 -1.278319 1 N dxz 8322 23 1.060170 1 N dxz 35 -0.980626 1 N fyzz 8323 19 0.854067 1 N dyz 25 -0.708318 1 N dyz 8324 9 -0.574900 1 N px 15 -0.461106 1 N dxx 8325 18 0.461106 1 N dyy 21 0.386421 1 N dxx 8326 8327 Vector 46 Occ=0.000000D+00 E= 4.645883D+00 Symmetry=e 8328 MO Center= -3.5D-03, -1.4D-03, -2.2D-01, r^2= 5.5D-01 8329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8330 ----- ------------ --------------- ----- ------------ --------------- 8331 35 1.467746 1 N fyzz 19 -1.278319 1 N dyz 8332 25 1.060170 1 N dyz 32 0.980626 1 N fxzz 8333 16 0.922212 1 N dxy 17 -0.854067 1 N dxz 8334 22 -0.772841 1 N dxy 23 0.708318 1 N dxz 8335 10 -0.574900 1 N py 31 0.483968 1 N fxyz 8336 8337 Vector 47 Occ=0.000000D+00 E= 4.705362D+00 Symmetry=a1 8338 MO Center= 2.2D-15, -5.3D-17, -9.1D-02, r^2= 6.9D-01 8339 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8340 ----- ------------ --------------- ----- ------------ --------------- 8341 4 26.221009 1 N s 3 -13.494053 1 N s 8342 21 -7.209314 1 N dxx 24 -7.209314 1 N dyy 8343 26 -6.324169 1 N dzz 20 -1.311390 1 N dzz 8344 28 -0.523699 1 N fxxy 30 -0.523699 1 N fxyy 8345 36 0.326591 1 N fzzz 46 -0.230857 3 H px 8346 8347 Vector 48 Occ=0.000000D+00 E= 4.964368D+00 Symmetry=e 8348 MO Center= -1.8D-02, -1.5D-02, -1.2D-01, r^2= 6.0D-01 8349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8350 ----- ------------ --------------- ----- ------------ --------------- 8351 29 0.905949 1 N fxxz 34 -0.905949 1 N fyyz 8352 15 -0.822763 1 N dxx 18 0.822763 1 N dyy 8353 9 -0.791565 1 N px 17 0.790579 1 N dxz 8354 21 0.738436 1 N dxx 24 -0.738436 1 N dyy 8355 10 0.734715 1 N py 19 -0.733800 1 N dyz 8356 8357 Vector 49 Occ=0.000000D+00 E= 4.964368D+00 Symmetry=e 8358 MO Center= 1.8D-02, 1.5D-02, -1.2D-01, r^2= 6.0D-01 8359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8360 ----- ------------ --------------- ----- ------------ --------------- 8361 31 1.811898 1 N fxyz 16 -1.645527 1 N dxy 8362 22 1.476872 1 N dxy 10 0.791565 1 N py 8363 19 -0.790579 1 N dyz 9 0.734715 1 N px 8364 17 -0.733800 1 N dxz 25 0.599735 1 N dyz 8365 23 0.556662 1 N dxz 35 -0.556196 1 N fyzz 8366 8367 Vector 50 Occ=0.000000D+00 E= 5.492181D+00 Symmetry=e 8368 MO Center= -1.4D-01, -1.2D-01, 3.4D-02, r^2= 9.0D-01 8369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8370 ----- ------------ --------------- ----- ------------ --------------- 8371 29 2.124923 1 N fxxz 34 -2.124923 1 N fyyz 8372 44 -1.646308 3 H s 50 1.591755 4 H s 8373 9 -1.533625 1 N px 10 1.446658 1 N py 8374 21 1.297010 1 N dxx 24 -1.297010 1 N dyy 8375 23 -1.254657 1 N dxz 25 1.183510 1 N dyz 8376 8377 Vector 51 Occ=0.000000D+00 E= 5.492181D+00 Symmetry=e 8378 MO Center= 1.4D-01, 1.2D-01, 3.4D-02, r^2= 9.0D-01 8379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8380 ----- ------------ --------------- ----- ------------ --------------- 8381 31 4.249845 1 N fxyz 22 2.594020 1 N dxy 8382 38 -1.869497 2 H s 10 1.533625 1 N py 8383 9 1.446658 1 N px 37 -1.291369 2 H s 8384 25 1.254657 1 N dyz 23 1.183510 1 N dxz 8385 50 0.981993 4 H s 41 0.917231 2 H py 8386 8387 Vector 52 Occ=0.000000D+00 E= 5.892031D+00 Symmetry=a1 8388 MO Center= 1.2D-14, 1.7D-15, -7.5D-03, r^2= 9.1D-01 8389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8390 ----- ------------ --------------- ----- ------------ --------------- 8391 4 16.500116 1 N s 3 -7.326478 1 N s 8392 26 -3.669574 1 N dzz 21 -2.535704 1 N dxx 8393 24 -2.535704 1 N dyy 28 2.019069 1 N fxxy 8394 30 2.019069 1 N fxyy 29 1.474927 1 N fxxz 8395 34 1.474927 1 N fyyz 38 -1.325169 2 H s 8396 8397 Vector 53 Occ=0.000000D+00 E= 1.189996D+01 Symmetry=a1 8398 MO Center= 1.4D-15, 1.8D-15, -1.2D-01, r^2= 4.2D-01 8399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8400 ----- ------------ --------------- ----- ------------ --------------- 8401 4 19.877845 1 N s 26 -5.523185 1 N dzz 8402 21 -5.382179 1 N dxx 24 -5.382179 1 N dyy 8403 20 -3.230016 1 N dzz 15 -3.203725 1 N dxx 8404 18 -3.203725 1 N dyy 3 -2.778027 1 N s 8405 2 -1.754594 1 N s 5 0.692651 1 N s 8406 8407 Vector 54 Occ=0.000000D+00 E= 5.146381D+01 Symmetry=a1 8408 MO Center= -2.0D-16, -2.0D-16, -1.2D-01, r^2= 1.0D-01 8409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8410 ----- ------------ --------------- ----- ------------ --------------- 8411 3 8.640114 1 N s 2 -3.997963 1 N s 8412 15 -2.602776 1 N dxx 18 -2.602776 1 N dyy 8413 20 -2.608457 1 N dzz 4 -1.826847 1 N s 8414 1 1.687543 1 N s 5 0.886811 1 N s 8415 39 -0.130707 2 H s 45 -0.130707 3 H s 8416 8417 8418 center of mass 8419 -------------- 8420 x = -0.00000000 y = -0.00000000 z = -0.08793827 8421 8422 moments of inertia (a.u.) 8423 ------------------ 8424 6.014242793971 0.000000000000 0.000000000000 8425 0.000000000000 6.014242793971 0.000000000000 8426 0.000000000000 0.000000000000 9.462566422454 8427 8428 Multipole analysis of the density 8429 --------------------------------- 8430 8431 L x y z total alpha beta nuclear 8432 - - - - ----- ----- ---- ------- 8433 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 8434 8435 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 8436 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 8437 1 0 0 1 0.674589 0.337295 0.337295 -0.000000 8438 8439 2 2 0 0 -4.584653 -4.639600 -4.639600 4.694548 8440 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 8441 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 8442 2 0 2 0 -4.584653 -4.639600 -4.639600 4.694548 8443 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 8444 2 0 0 2 -6.814291 -3.948896 -3.948896 1.083501 8445 8446 8447 General Information 8448 ------------------- 8449 SCF calculation type: DFT 8450 Wavefunction type: closed shell. 8451 No. of atoms : 4 8452 No. of electrons : 10 8453 Alpha electrons : 5 8454 Beta electrons : 5 8455 Charge : 0 8456 Spin multiplicity: 1 8457 Use of symmetry is: on ; symmetry adaption is: on 8458 Maximum number of iterations: 99 8459 This is a Direct SCF calculation. 8460 AO basis - number of functions: 54 8461 number of shells: 23 8462 Convergence on energy requested: 1.00D-07 8463 Convergence on density requested: 1.00D-05 8464 Convergence on gradient requested: 5.00D-04 8465 8466 XC Information 8467 -------------- 8468 CAM-S12g Method XC Functional 8469 Hartree-Fock (Exact) Exchange 1.000 8470 CAM-S12g(GGA-part) Exchange Functional 1.000 8471 Perdew 1991 LDA Correlation Functional 1.000 local 8472 PerdewBurkeErnz. Correlation Functional 1.000 non-local 8473 8474 Range-Separation Parameters 8475 --------------------------- 8476 Alpha : 0.00 8477 Beta : 0.34 8478 Gamma : 1.52 8479 Short-Range HF : F 8480 8481 Grid Information 8482 ---------------- 8483 Grid used for XC integration: fine 8484 Radial quadrature: Mura-Knowles 8485 Angular quadrature: Lebedev. 8486 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8487 --- ---------- --------- --------- --------- 8488 N 0.65 70 8.0 590 8489 H 0.35 60 10.0 590 8490 Grid pruning is: on 8491 Number of quadrature shells: 130 8492 Spatial weights used: Erf1 8493 8494 Convergence Information 8495 ----------------------- 8496 Convergence aids based upon iterative change in 8497 total energy or number of iterations. 8498 Levelshifting, if invoked, occurs when the 8499 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8500 DIIS, if invoked, will attempt to extrapolate 8501 using up to (NFOCK): 10 stored Fock matrices. 8502 8503 Damping( 0%) Levelshifting(0.5) DIIS 8504 --------------- ------------------- --------------- 8505 dE on: start ASAP start 8506 dE off: 2 iters 99 iters 99 iters 8507 8508 8509 Screening Tolerance Information 8510 ------------------------------- 8511 Density screening/tol_rho: 1.00D-11 8512 AO Gaussian exp screening on grid/accAOfunc: 16 8513 CD Gaussian exp screening on grid/accCDfunc: 20 8514 XC Gaussian exp screening on grid/accXCfunc: 20 8515 Schwarz screening/accCoul: 1.00D-12 8516 8517 int_init: cando_txs set to always be F 8518 intd_init: cando_txs set to always be F 8519 8520 8521 NWChem DFT Gradient Module 8522 -------------------------- 8523 8524 8525 (CAM-)S12g/(CAM-)S12h gradients/frequencies 8526 8527 8528 8529 charge = 0.00 8530 wavefunction = closed shell 8531 8532 Rotation of axis 8533 Using symmetry 8534 int_init: cando_txs set to always be F 8535 intd_init: cando_txs set to always be F 8536 8537 8538 DFT ENERGY GRADIENTS 8539 8540 atom coordinates gradient 8541 x y z x y z 8542 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 -0.004888 8543 2 H 1.250939 1.250939 0.502809 0.002087 0.002087 0.001632 8544 3 H -1.708815 0.457876 0.502809 -0.002851 0.000764 0.001632 8545 4 H 0.457876 -1.708815 0.502809 0.000764 -0.002851 0.001632 8546 8547 ---------------------------------------- 8548 | Time | 1-e(secs) | 2-e(secs) | 8549 ---------------------------------------- 8550 | CPU | 0.00 | 0.90 | 8551 ---------------------------------------- 8552 | WALL | 0.00 | 0.99 | 8553 ---------------------------------------- 8554 8555 Task times cpu: 3.4s wall: 3.8s 8556 8557 8558 NWChem Input Module 8559 ------------------- 8560 8561 8562 8563 Scaling coordinates for geometry "geometry" by 1.889725989 8564 (inverse scale = 0.529177249) 8565 8566 C1 symmetry detected 8567 8568 ------ 8569 auto-z 8570 ------ 8571 autoz: The atoms group into disjoint clusters 8572 cluster 1: 1 2 3 8573 cluster 2: 4 5 6 7 8574 Connecting clusters 1 2 via atoms 2 4 r = 1.99 8575 autoz: regenerating connections with new bonds 8576 Looking for out-of-plane bends 8577 no constraints, skipping 0.0000000000000000 8578 no constraints, skipping 0.0000000000000000 8579 8580 8581 Geometry "geometry" -> " " 8582 --------------------------------- 8583 8584 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 8585 8586 No. Tag Charge X Y Z 8587 ---- ---------------- ---------- -------------- -------------- -------------- 8588 1 O 8.0000 0.07478265 -1.57490848 0.00004430 8589 2 H 1.0000 0.00626427 -0.59669880 0.00075864 8590 3 H 1.0000 -0.84592226 -1.87245777 -0.00200952 8591 4 N 7.0000 0.00461194 1.39357523 -0.00024054 8592 5 H 1.0000 0.09842187 1.76789796 -0.94136081 8593 6 H 1.0000 -0.74885031 1.90972322 0.44794514 8594 7 H 1.0000 0.85954165 1.63577660 0.49599592 8595 8596 Atomic Mass 8597 ----------- 8598 8599 O 15.994910 8600 H 1.007825 8601 N 14.003070 8602 8603 8604 Effective nuclear repulsion energy (a.u.) 38.5635771345 8605 8606 Nuclear Dipole moment (a.u.) 8607 ---------------------------- 8608 X Y Z 8609 ---------------- ---------------- ---------------- 8610 0.0000000000 0.0000000000 0.0000000000 8611 8612 8613 8614 Z-matrix (autoz) 8615 -------- 8616 8617 Units are Angstrom for bonds and degrees for angles 8618 8619 Type Name I J K L M Value 8620 ----------- -------- ----- ----- ----- ----- ----- ---------- 8621 1 Stretch 1 2 0.98061 8622 2 Stretch 1 3 0.96759 8623 3 Stretch 2 4 1.99027 8624 4 Stretch 4 5 1.01717 8625 5 Stretch 4 6 1.01734 8626 6 Stretch 4 7 1.01775 8627 7 Bend 1 4 5 111.45758 8628 8 Bend 1 4 6 121.64589 8629 9 Bend 1 4 7 102.59233 8630 10 Bend 2 4 5 111.61658 8631 11 Bend 2 4 6 120.51361 8632 12 Bend 2 4 7 103.71160 8633 13 Bend 2 1 3 103.90290 8634 14 Bend 4 1 3 106.55537 8635 15 Bend 5 4 6 106.81049 8636 16 Bend 5 4 7 106.62341 8637 17 Bend 6 4 7 106.65414 8638 18 Torsion 3 1 4 5 -96.09527 8639 19 Torsion 3 1 4 6 31.29674 8640 20 Torsion 3 1 4 7 150.15363 8641 21 Torsion 1 3 2 4 179.85914 8642 22 Torsion 1 2 5 4 -169.71400 8643 23 Torsion 1 2 6 4 172.83573 8644 24 Torsion 1 2 7 4 175.54149 8645 8646 8647 XYZ format geometry 8648 ------------------- 8649 7 8650 geometry 8651 O 0.07478265 -1.57490848 0.00004430 8652 H 0.00626427 -0.59669880 0.00075864 8653 H -0.84592226 -1.87245777 -0.00200952 8654 N 0.00461194 1.39357523 -0.00024054 8655 H 0.09842187 1.76789796 -0.94136081 8656 H -0.74885031 1.90972322 0.44794514 8657 H 0.85954165 1.63577660 0.49599592 8658 8659 ============================================================================== 8660 internuclear distances 8661 ------------------------------------------------------------------------------ 8662 center one | center two | atomic units | angstroms 8663 ------------------------------------------------------------------------------ 8664 2 H | 1 O | 1.85308 | 0.98061 8665 3 H | 1 O | 1.82849 | 0.96759 8666 5 H | 4 N | 1.92216 | 1.01717 8667 6 H | 4 N | 1.92250 | 1.01734 8668 7 H | 4 N | 1.92327 | 1.01775 8669 ------------------------------------------------------------------------------ 8670 number of included internuclear distances: 5 8671 ============================================================================== 8672 8673 8674 8675 ============================================================================== 8676 internuclear angles 8677 ------------------------------------------------------------------------------ 8678 center 1 | center 2 | center 3 | degrees 8679 ------------------------------------------------------------------------------ 8680 2 H | 1 O | 3 H | 103.90 8681 5 H | 4 N | 6 H | 106.81 8682 5 H | 4 N | 7 H | 106.62 8683 6 H | 4 N | 7 H | 106.65 8684 ------------------------------------------------------------------------------ 8685 number of included internuclear angles: 4 8686 ============================================================================== 8687 8688 8689 8690 8691 NWChem DFT Module 8692 ----------------- 8693 8694 8695 (CAM-)S12g/(CAM-)S12h gradients/frequencies 8696 8697 8698 8699 8700 Summary of "ao basis" -> "ao basis" (cartesian) 8701 ------------------------------------------------------------------------------ 8702 Tag Description Shells Functions and Types 8703 ---------------- ------------------------------ ------ --------------------- 8704 O def2-tzvp 11 36 5s3p2d1f 8705 H def2-tzvp 4 6 3s1p 8706 N def2-tzvp 11 36 5s3p2d1f 8707 8708 8709 int_init: cando_txs set to always be F 8710 Caching 1-el integrals 8711 8712 General Information 8713 ------------------- 8714 SCF calculation type: DFT 8715 Wavefunction type: closed shell. 8716 No. of atoms : 7 8717 No. of electrons : 20 8718 Alpha electrons : 10 8719 Beta electrons : 10 8720 Charge : 0 8721 Spin multiplicity: 1 8722 Use of symmetry is: off; symmetry adaption is: off 8723 Maximum number of iterations: 99 8724 This is a Direct SCF calculation. 8725 AO basis - number of functions: 102 8726 number of shells: 42 8727 Convergence on energy requested: 1.00D-07 8728 Convergence on density requested: 1.00D-05 8729 Convergence on gradient requested: 5.00D-04 8730 8731 XC Information 8732 -------------- 8733 CAM-S12g Method XC Functional 8734 Hartree-Fock (Exact) Exchange 1.000 8735 CAM-S12g(GGA-part) Exchange Functional 1.000 8736 Perdew 1991 LDA Correlation Functional 1.000 local 8737 PerdewBurkeErnz. Correlation Functional 1.000 non-local 8738 8739 Range-Separation Parameters 8740 --------------------------- 8741 Alpha : 0.00 8742 Beta : 0.34 8743 Gamma : 1.52 8744 Short-Range HF : F 8745 8746 Grid Information 8747 ---------------- 8748 Grid used for XC integration: fine 8749 Radial quadrature: Mura-Knowles 8750 Angular quadrature: Lebedev. 8751 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8752 --- ---------- --------- --------- --------- 8753 O 0.60 70 12.0 590 8754 H 0.35 60 13.0 590 8755 N 0.65 70 12.0 590 8756 Grid pruning is: on 8757 Number of quadrature shells: 440 8758 Spatial weights used: Erf1 8759 8760 Convergence Information 8761 ----------------------- 8762 Convergence aids based upon iterative change in 8763 total energy or number of iterations. 8764 Levelshifting, if invoked, occurs when the 8765 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8766 DIIS, if invoked, will attempt to extrapolate 8767 using up to (NFOCK): 10 stored Fock matrices. 8768 8769 Damping( 0%) Levelshifting(0.5) DIIS 8770 --------------- ------------------- --------------- 8771 dE on: start ASAP start 8772 dE off: 2 iters 99 iters 99 iters 8773 8774 8775 Screening Tolerance Information 8776 ------------------------------- 8777 Density screening/tol_rho: 1.00D-11 8778 AO Gaussian exp screening on grid/accAOfunc: 16 8779 CD Gaussian exp screening on grid/accCDfunc: 20 8780 XC Gaussian exp screening on grid/accXCfunc: 20 8781 Schwarz screening/accCoul: 1.00D-12 8782 8783 Dispersion Parameters 8784 --------------------- 8785 8786 DFT-D3 Model 8787 s8 scale factor : 1.000000000000 8788 sr6 scale factor : 0.861243550000 8789 sr8 scale factor : 1.202504510000 8790 vdW contrib : 1.000000000000 8791 8792 8793 DFT-D3 Model 8794 s8 scale factor : -0.000992527110 8795 sr6 scale factor : 8796 8797 !! nbf/nmo/basis-name mismatch 8798 nbf= 102 nbf_file= 54 8799 nmo= 102 nmo_file= 54 8800 basis="ao basis" basis_file="ao basis" 8801 8802 Either an incorrect movecs file was specified, or linear dependence has changed, 8803 or the basis name was changed. 8804 8805 Loading old vectors from job with title : 8806 8807(CAM-)S12g/(CAM-)S12h gradients/frequencies 8808 8809 8810 Load of old vectors failed. Forcing atomic density guess 8811 8812 8813 Superposition of Atomic Density Guess 8814 ------------------------------------- 8815 8816 Sum of atomic energies: -131.59490507 8817 8818 Non-variational initial energy 8819 ------------------------------ 8820 8821 Total energy = -132.177091 8822 1-e energy = -254.866382 8823 2-e energy = 84.125714 8824 HOMO = -0.390060 8825 LUMO = 0.044432 8826 8827 Time after variat. SCF: 107.8 8828 Time prior to 1st pass: 107.8 8829 8830 Grid_pts file = ./dft_s12gh_dat.gridpts.0 8831 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8832 Max. records in memory = 48 Max. recs in file = 506625431 8833 8834 Grid integrated density: 19.999999864102 8835 Requested integration accuracy: 0.10E-13 8836 8837 Memory utilization after 1st SCF pass: 8838 Heap Space remaining (MW): 124.73 124727484 8839 Stack Space remaining (MW): 208.70 208703820 8840 8841 convergence iter energy DeltaE RMS-Dens Diis-err time 8842 ---------------- ----- ----------------- --------- --------- --------- ------ 8843 d= 0,ls=0.0,diis 1 -132.9276312687 -1.71D+02 7.56D-03 1.01D+00 113.5 8844 Grid integrated density: 19.999999821078 8845 Requested integration accuracy: 0.10E-13 8846 d= 0,ls=0.0,diis 2 -132.9357540824 -8.12D-03 3.60D-03 5.85D-01 119.4 8847 Grid integrated density: 19.999999861042 8848 Requested integration accuracy: 0.10E-13 8849 d= 0,ls=0.0,diis 3 -132.9796349675 -4.39D-02 9.34D-04 7.84D-02 125.1 8850 Grid integrated density: 19.999999849598 8851 Requested integration accuracy: 0.10E-13 8852 d= 0,ls=0.0,diis 4 -132.9858474041 -6.21D-03 1.59D-04 9.79D-04 130.7 8853 Grid integrated density: 19.999999850449 8854 Requested integration accuracy: 0.10E-13 8855 d= 0,ls=0.0,diis 5 -132.9859205151 -7.31D-05 5.09D-05 1.89D-04 136.5 8856 Grid integrated density: 19.999999850283 8857 Requested integration accuracy: 0.10E-13 8858 d= 0,ls=0.0,diis 6 -132.9859388717 -1.84D-05 5.80D-06 7.14D-07 142.1 8859 Grid integrated density: 19.999999850297 8860 Requested integration accuracy: 0.10E-13 8861 d= 0,ls=0.0,diis 7 -132.9859389568 -8.52D-08 1.40D-06 3.56D-08 147.9 8862 8863 8864 Total DFT energy = -132.985938956833 8865 One electron energy = -257.847093290158 8866 Coulomb energy = 103.605618599594 8867 Exchange-Corr. energy = -17.307048873674 8868 Nuclear repulsion energy = 38.563577134515 8869 8870 Dispersion correction = -0.000992527110 8871 8872 Numeric. integr. density = 19.999999850297 8873 8874 Total iterative time = 40.1s 8875 8876 8877 8878 DFT Final Molecular Orbital Analysis 8879 ------------------------------------ 8880 8881 Vector 1 Occ=2.000000D+00 E=-1.897287D+01 8882 MO Center= 7.5D-02, -1.6D+00, 4.4D-05, r^2= 1.5D-02 8883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8884 ----- ------------ --------------- ----- ------------ --------------- 8885 2 0.633273 1 O s 1 0.436540 1 O s 8886 4 -0.101085 1 O s 3 0.091172 1 O s 8887 8888 Vector 2 Occ=2.000000D+00 E=-1.425768D+01 8889 MO Center= 4.6D-03, 1.4D+00, -2.4D-04, r^2= 2.0D-02 8890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8891 ----- ------------ --------------- ----- ------------ --------------- 8892 50 0.619320 4 N s 49 0.449850 4 N s 8893 52 -0.106425 4 N s 51 0.097879 4 N s 8894 8895 Vector 3 Occ=2.000000D+00 E=-1.033160D+00 8896 MO Center= -8.9D-02, -1.5D+00, -1.7D-04, r^2= 5.2D-01 8897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8898 ----- ------------ --------------- ----- ------------ --------------- 8899 4 0.518669 1 O s 3 0.275509 1 O s 8900 2 -0.224285 1 O s 5 0.156252 1 O s 8901 1 -0.098134 1 O s 43 0.094673 3 H s 8902 37 0.088586 2 H s 44 0.077516 3 H s 8903 38 0.069597 2 H s 6 -0.066177 1 O px 8904 8905 Vector 4 Occ=2.000000D+00 E=-9.389498D-01 8906 MO Center= 3.5D-02, 1.6D+00, 2.7D-04, r^2= 7.2D-01 8907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8908 ----- ------------ --------------- ----- ------------ --------------- 8909 52 0.500252 4 N s 51 0.244144 4 N s 8910 50 -0.207775 4 N s 53 0.118898 4 N s 8911 49 -0.095700 4 N s 85 0.089303 5 H s 8912 91 0.089392 6 H s 97 0.089127 7 H s 8913 98 0.085095 7 H s 86 0.084597 5 H s 8914 8915 Vector 5 Occ=2.000000D+00 E=-5.304967D-01 8916 MO Center= -7.6D-02, -5.7D-01, 4.9D-02, r^2= 2.7D+00 8917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8918 ----- ------------ --------------- ----- ------------ --------------- 8919 7 0.261306 1 O py 10 0.197635 1 O py 8920 6 0.178591 1 O px 54 0.171162 4 N px 8921 44 -0.161123 3 H s 38 0.148607 2 H s 8922 9 0.131694 1 O px 57 0.124524 4 N px 8923 43 -0.123240 3 H s 37 0.121938 2 H s 8924 8925 Vector 6 Occ=2.000000D+00 E=-5.238220D-01 8926 MO Center= 1.4D-03, 1.5D+00, -1.8D-01, r^2= 1.0D+00 8927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8928 ----- ------------ --------------- ----- ------------ --------------- 8929 56 0.342533 4 N pz 59 0.250171 4 N pz 8930 86 -0.230933 5 H s 85 -0.171020 5 H s 8931 62 0.141868 4 N pz 92 0.135601 6 H s 8932 91 0.099267 6 H s 98 0.093561 7 H s 8933 97 0.069422 7 H s 87 -0.067518 5 H s 8934 8935 Vector 7 Occ=2.000000D+00 E=-5.211957D-01 8936 MO Center= 3.8D-02, 7.6D-01, 1.3D-01, r^2= 2.7D+00 8937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8938 ----- ------------ --------------- ----- ------------ --------------- 8939 54 0.292831 4 N px 57 0.214608 4 N px 8940 98 0.190264 7 H s 7 -0.162334 1 O py 8941 92 -0.152406 6 H s 97 0.142126 7 H s 8942 10 -0.123152 1 O py 60 0.122053 4 N px 8943 91 -0.110602 6 H s 6 -0.109693 1 O px 8944 8945 Vector 8 Occ=2.000000D+00 E=-3.974994D-01 8946 MO Center= 1.0D-01, -1.3D+00, 1.4D-04, r^2= 1.4D+00 8947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8948 ----- ------------ --------------- ----- ------------ --------------- 8949 6 0.329800 1 O px 9 0.249606 1 O px 8950 7 -0.198601 1 O py 5 0.193385 1 O s 8951 12 0.186240 1 O px 4 0.170006 1 O s 8952 10 -0.149729 1 O py 3 0.136242 1 O s 8953 44 -0.132853 3 H s 13 -0.131620 1 O py 8954 8955 Vector 9 Occ=2.000000D+00 E=-3.312949D-01 8956 MO Center= 2.5D-03, 8.8D-01, -5.6D-04, r^2= 1.9D+00 8957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8958 ----- ------------ --------------- ----- ------------ --------------- 8959 55 0.371147 4 N py 61 0.320680 4 N py 8960 58 0.312557 4 N py 7 0.158745 1 O py 8961 53 -0.157402 4 N s 52 -0.147056 4 N s 8962 51 -0.112980 4 N s 10 0.110410 1 O py 8963 13 0.094639 1 O py 6 -0.081788 1 O px 8964 8965 Vector 10 Occ=2.000000D+00 E=-3.130879D-01 8966 MO Center= 5.0D-02, -1.6D+00, 8.3D-05, r^2= 6.8D-01 8967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8968 ----- ------------ --------------- ----- ------------ --------------- 8969 8 0.468717 1 O pz 11 0.374138 1 O pz 8970 14 0.343475 1 O pz 23 -0.038102 1 O dxz 8971 48 0.026171 3 H pz 86 0.026028 5 H s 8972 8973 Vector 11 Occ=0.000000D+00 E= 2.600239D-02 8974 MO Center= -2.5D-02, 1.7D+00, 6.5D-03, r^2= 5.4D+00 8975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8976 ----- ------------ --------------- ----- ------------ --------------- 8977 53 2.210097 4 N s 93 -1.012774 6 H s 8978 87 -0.957937 5 H s 99 -0.923370 7 H s 8979 52 0.554506 4 N s 5 0.418201 1 O s 8980 39 -0.312822 2 H s 61 0.297314 4 N py 8981 45 -0.292161 3 H s 69 -0.231455 4 N dxx 8982 8983 Vector 12 Occ=0.000000D+00 E= 8.617914D-02 8984 MO Center= -1.0D+00, -1.6D+00, -2.1D-02, r^2= 4.5D+00 8985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8986 ----- ------------ --------------- ----- ------------ --------------- 8987 45 1.620518 3 H s 5 -1.123461 1 O s 8988 53 0.734620 4 N s 12 0.458310 1 O px 8989 4 -0.433330 1 O s 87 -0.411920 5 H s 8990 99 -0.365621 7 H s 93 -0.238819 6 H s 8991 21 0.175974 1 O dxx 6 0.168462 1 O px 8992 8993 Vector 13 Occ=0.000000D+00 E= 1.121307D-01 8994 MO Center= -6.0D-01, 2.1D+00, 7.3D-02, r^2= 4.4D+00 8995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8996 ----- ------------ --------------- ----- ------------ --------------- 8997 93 2.197106 6 H s 87 -1.462549 5 H s 8998 60 0.770767 4 N px 99 -0.708474 7 H s 8999 62 -0.642236 4 N pz 54 0.188659 4 N px 9000 61 -0.166842 4 N py 56 -0.158342 4 N pz 9001 92 -0.132464 6 H s 39 -0.103296 2 H s 9002 9003 Vector 14 Occ=0.000000D+00 E= 1.146239D-01 9004 MO Center= 8.2D-01, 1.8D+00, -5.5D-02, r^2= 4.3D+00 9005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9006 ----- ------------ --------------- ----- ------------ --------------- 9007 99 2.112999 7 H s 87 -1.668812 5 H s 9008 62 -0.775402 4 N pz 60 -0.627526 4 N px 9009 93 -0.423863 6 H s 56 -0.192725 4 N pz 9010 54 -0.156738 4 N px 98 -0.126817 7 H s 9011 61 0.122614 4 N py 86 0.102806 5 H s 9012 9013 Vector 15 Occ=0.000000D+00 E= 2.218465D-01 9014 MO Center= -1.8D-02, -5.5D-01, -3.1D-03, r^2= 4.4D+00 9015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9016 ----- ------------ --------------- ----- ------------ --------------- 9017 39 3.071744 2 H s 45 -1.403926 3 H s 9018 5 -0.871178 1 O s 13 -0.844873 1 O py 9019 61 0.576241 4 N py 99 -0.484079 7 H s 9020 87 -0.391027 5 H s 4 -0.281806 1 O s 9021 93 -0.277506 6 H s 12 -0.216072 1 O px 9022 9023 Vector 16 Occ=0.000000D+00 E= 2.849485D-01 9024 MO Center= -5.3D-02, 9.1D-01, -1.1D-01, r^2= 3.3D+00 9025 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9026 ----- ------------ --------------- ----- ------------ --------------- 9027 60 1.534872 4 N px 92 1.304314 6 H s 9028 98 -0.930124 7 H s 44 0.460920 3 H s 9029 12 0.433944 1 O px 62 -0.433240 4 N pz 9030 39 -0.428128 2 H s 86 -0.425524 5 H s 9031 70 0.216969 4 N dxy 71 0.203338 4 N dxz 9032 9033 Vector 17 Occ=0.000000D+00 E= 2.889190D-01 9034 MO Center= -1.5D-01, 1.1D+00, 1.3D-01, r^2= 3.1D+00 9035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9036 ----- ------------ --------------- ----- ------------ --------------- 9037 62 1.596364 4 N pz 86 1.355399 5 H s 9038 98 -1.038550 7 H s 60 0.445432 4 N px 9039 92 -0.316952 6 H s 11 -0.234394 1 O pz 9040 14 0.224551 1 O pz 73 0.216918 4 N dyz 9041 87 0.138871 5 H s 69 0.136256 4 N dxx 9042 9043 Vector 18 Occ=0.000000D+00 E= 3.725948D-01 9044 MO Center= 1.0D-01, 1.7D+00, -1.2D-02, r^2= 3.5D+00 9045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9046 ----- ------------ --------------- ----- ------------ --------------- 9047 61 2.072885 4 N py 53 1.158231 4 N s 9048 38 1.061986 2 H s 92 -0.997941 6 H s 9049 39 0.991486 2 H s 86 -0.802293 5 H s 9050 58 -0.788864 4 N py 5 -0.720095 1 O s 9051 13 -0.633767 1 O py 98 -0.624064 7 H s 9052 9053 Vector 19 Occ=0.000000D+00 E= 3.986423D-01 9054 MO Center= 1.4D-01, -4.4D-01, 9.4D-03, r^2= 4.3D+00 9055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9056 ----- ------------ --------------- ----- ------------ --------------- 9057 53 2.828054 4 N s 39 -2.055973 2 H s 9058 38 1.188222 2 H s 51 -0.868791 4 N s 9059 44 -0.863489 3 H s 5 0.830685 1 O s 9060 45 0.651405 3 H s 93 -0.622562 6 H s 9061 69 -0.587679 4 N dxx 74 -0.589762 4 N dzz 9062 9063 Vector 20 Occ=0.000000D+00 E= 4.452715D-01 9064 MO Center= -5.0D-02, -5.3D-01, -2.0D-02, r^2= 7.0D+00 9065 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9066 ----- ------------ --------------- ----- ------------ --------------- 9067 53 3.960813 4 N s 44 1.166832 3 H s 9068 87 -1.007416 5 H s 99 -0.996293 7 H s 9069 13 0.954023 1 O py 51 -0.955421 4 N s 9070 93 -0.905886 6 H s 61 0.869052 4 N py 9071 9 0.654351 1 O px 69 -0.641851 4 N dxx 9072 9073 Vector 21 Occ=0.000000D+00 E= 4.600569D-01 9074 MO Center= 5.7D-01, -3.7D-01, -1.2D-02, r^2= 6.0D+00 9075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9076 ----- ------------ --------------- ----- ------------ --------------- 9077 53 1.776658 4 N s 99 -1.041637 7 H s 9078 98 0.906912 7 H s 12 0.868703 1 O px 9079 13 -0.842933 1 O py 87 -0.816749 5 H s 9080 39 0.666870 2 H s 51 -0.638391 4 N s 9081 86 0.622960 5 H s 10 0.548797 1 O py 9082 9083 Vector 22 Occ=0.000000D+00 E= 4.729444D-01 9084 MO Center= 2.8D-02, -9.6D-01, 6.3D-05, r^2= 4.4D+00 9085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9086 ----- ------------ --------------- ----- ------------ --------------- 9087 14 1.240433 1 O pz 11 -0.989307 1 O pz 9088 87 0.725636 5 H s 86 -0.633074 5 H s 9089 93 -0.604205 6 H s 59 -0.501338 4 N pz 9090 92 0.475909 6 H s 99 -0.265024 7 H s 9091 98 0.262618 7 H s 8 -0.241937 1 O pz 9092 9093 Vector 23 Occ=0.000000D+00 E= 4.830487D-01 9094 MO Center= -5.5D-01, -4.2D-02, 2.4D-02, r^2= 5.1D+00 9095 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9096 ----- ------------ --------------- ----- ------------ --------------- 9097 53 1.887528 4 N s 93 -1.454147 6 H s 9098 44 -1.392583 3 H s 39 1.321387 2 H s 9099 38 -1.122946 2 H s 61 1.075658 4 N py 9100 92 0.682632 6 H s 58 -0.616915 4 N py 9101 12 -0.599840 1 O px 87 -0.554104 5 H s 9102 9103 Vector 24 Occ=0.000000D+00 E= 5.144252D-01 9104 MO Center= 3.8D-01, 1.4D+00, 1.4D-02, r^2= 4.1D+00 9105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9106 ----- ------------ --------------- ----- ------------ --------------- 9107 99 2.330466 7 H s 87 -1.641828 5 H s 9108 62 -1.604487 4 N pz 60 -1.435619 4 N px 9109 59 1.184124 4 N pz 57 1.050439 4 N px 9110 98 -0.810931 7 H s 86 0.632331 5 H s 9111 93 -0.490823 6 H s 44 0.347297 3 H s 9112 9113 Vector 25 Occ=0.000000D+00 E= 5.199601D-01 9114 MO Center= -2.1D-01, 9.6D-01, -4.9D-02, r^2= 5.4D+00 9115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9116 ----- ------------ --------------- ----- ------------ --------------- 9117 93 1.973274 6 H s 87 -1.664135 5 H s 9118 60 1.538860 4 N px 62 -1.418551 4 N pz 9119 57 -1.051126 4 N px 59 0.992402 4 N pz 9120 92 -0.742780 6 H s 99 -0.704454 7 H s 9121 44 -0.681004 3 H s 53 0.586992 4 N s 9122 9123 Vector 26 Occ=0.000000D+00 E= 6.011348D-01 9124 MO Center= -5.3D-01, -1.4D+00, 3.5D-02, r^2= 4.1D+00 9125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9126 ----- ------------ --------------- ----- ------------ --------------- 9127 53 -2.318834 4 N s 5 2.156564 1 O s 9128 45 -1.947911 3 H s 12 -1.828567 1 O px 9129 39 1.486114 2 H s 13 -1.006182 1 O py 9130 9 0.783017 1 O px 3 -0.761440 1 O s 9131 93 0.595030 6 H s 10 0.513967 1 O py 9132 9133 Vector 27 Occ=0.000000D+00 E= 6.634691D-01 9134 MO Center= 7.3D-02, 2.9D-01, -3.2D-02, r^2= 4.1D+00 9135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9136 ----- ------------ --------------- ----- ------------ --------------- 9137 53 4.576669 4 N s 98 -1.115886 7 H s 9138 86 -1.034882 5 H s 51 -0.968221 4 N s 9139 13 -0.949790 1 O py 52 0.944351 4 N s 9140 92 -0.933811 6 H s 58 0.813324 4 N py 9141 10 0.806142 1 O py 72 -0.768477 4 N dyy 9142 9143 Vector 28 Occ=0.000000D+00 E= 8.214879D-01 9144 MO Center= 1.5D-01, -6.6D-01, 9.4D-03, r^2= 4.1D+00 9145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9146 ----- ------------ --------------- ----- ------------ --------------- 9147 5 6.483850 1 O s 39 -5.078763 2 H s 9148 53 3.392934 4 N s 13 2.357130 1 O py 9149 3 -1.525718 1 O s 24 -1.090463 1 O dyy 9150 61 -1.046620 4 N py 26 -1.019146 1 O dzz 9151 21 -0.998768 1 O dxx 44 -0.987165 3 H s 9152 9153 Vector 29 Occ=0.000000D+00 E= 9.022364D-01 9154 MO Center= 1.9D-02, 1.4D+00, -1.2D-02, r^2= 1.3D+00 9155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9156 ----- ------------ --------------- ----- ------------ --------------- 9157 73 1.000829 4 N dyz 69 -0.436369 4 N dxx 9158 74 0.438357 4 N dzz 86 -0.154129 5 H s 9159 62 -0.140818 4 N pz 89 -0.140728 5 H py 9160 71 0.137937 4 N dxz 14 0.120356 1 O pz 9161 94 0.105755 6 H px 96 0.102647 6 H pz 9162 9163 Vector 30 Occ=0.000000D+00 E= 9.182129D-01 9164 MO Center= 6.6D-02, 1.3D+00, 2.1D-02, r^2= 1.8D+00 9165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9166 ----- ------------ --------------- ----- ------------ --------------- 9167 5 1.759418 1 O s 53 1.487888 4 N s 9168 39 -1.275644 2 H s 70 -0.983274 4 N dxy 9169 71 0.815976 4 N dxz 98 -0.480260 7 H s 9170 13 0.458994 1 O py 44 -0.397229 3 H s 9171 3 -0.357942 1 O s 38 -0.349808 2 H s 9172 9173 Vector 31 Occ=0.000000D+00 E= 1.177591D+00 9174 MO Center= 1.4D-02, 7.7D-01, 9.3D-03, r^2= 2.7D+00 9175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9176 ----- ------------ --------------- ----- ------------ --------------- 9177 53 1.621873 4 N s 52 1.454417 4 N s 9178 98 -1.344729 7 H s 72 -1.263787 4 N dyy 9179 61 1.041718 4 N py 39 0.929777 2 H s 9180 86 -0.862089 5 H s 5 -0.710103 1 O s 9181 4 -0.684074 1 O s 51 -0.537553 4 N s 9182 9183 Vector 32 Occ=0.000000D+00 E= 1.225000D+00 9184 MO Center= -7.0D-02, -3.6D-01, 1.6D-03, r^2= 3.3D+00 9185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9186 ----- ------------ --------------- ----- ------------ --------------- 9187 92 1.155005 6 H s 71 1.115858 4 N dxz 9188 5 1.005467 1 O s 98 -1.004083 7 H s 9189 86 0.952472 5 H s 70 0.922060 4 N dxy 9190 22 0.652627 1 O dxy 53 -0.625472 4 N s 9191 44 -0.550144 3 H s 57 0.516594 4 N px 9192 9193 Vector 33 Occ=0.000000D+00 E= 1.235244D+00 9194 MO Center= -7.3D-02, 2.4D-01, -4.0D-02, r^2= 3.6D+00 9195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9196 ----- ------------ --------------- ----- ------------ --------------- 9197 86 1.908270 5 H s 73 1.442258 4 N dyz 9198 92 -1.363490 6 H s 59 0.881983 4 N pz 9199 98 -0.828011 7 H s 69 0.797922 4 N dxx 9200 74 -0.769705 4 N dzz 62 0.632456 4 N pz 9201 70 -0.563372 4 N dxy 25 0.507888 1 O dyz 9202 9203 Vector 34 Occ=0.000000D+00 E= 1.276505D+00 9204 MO Center= -8.6D-02, 6.5D-01, 3.8D-02, r^2= 3.6D+00 9205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9206 ----- ------------ --------------- ----- ------------ --------------- 9207 92 2.379613 6 H s 71 1.794543 4 N dxz 9208 98 -1.644323 7 H s 70 1.630826 4 N dxy 9209 57 0.999502 4 N px 60 0.938247 4 N px 9210 73 -0.698558 4 N dyz 86 -0.592441 5 H s 9211 22 -0.441012 1 O dxy 5 -0.390942 1 O s 9212 9213 Vector 35 Occ=0.000000D+00 E= 1.296185D+00 9214 MO Center= -1.3D-01, -3.3D-01, -1.2D-02, r^2= 3.7D+00 9215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9216 ----- ------------ --------------- ----- ------------ --------------- 9217 86 1.679388 5 H s 98 -1.460743 7 H s 9218 73 0.995165 4 N dyz 71 0.877900 4 N dxz 9219 62 0.726279 4 N pz 69 0.729298 4 N dxx 9220 59 0.719909 4 N pz 74 -0.656766 4 N dzz 9221 23 -0.615123 1 O dxz 25 -0.438758 1 O dyz 9222 9223 Vector 36 Occ=0.000000D+00 E= 1.371210D+00 9224 MO Center= -4.1D-02, -1.2D+00, -6.3D-03, r^2= 1.4D+00 9225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9226 ----- ------------ --------------- ----- ------------ --------------- 9227 23 0.847177 1 O dxz 25 -0.763181 1 O dyz 9228 86 0.589406 5 H s 42 -0.420832 2 H pz 9229 98 -0.413251 7 H s 73 0.369353 4 N dyz 9230 62 0.323478 4 N pz 48 -0.311856 3 H pz 9231 59 0.281514 4 N pz 69 0.255562 4 N dxx 9232 9233 Vector 37 Occ=0.000000D+00 E= 1.571313D+00 9234 MO Center= -1.8D-02, 5.2D-01, -2.4D-03, r^2= 3.4D+00 9235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9236 ----- ------------ --------------- ----- ------------ --------------- 9237 52 4.573610 4 N s 51 -2.559636 4 N s 9238 74 -2.498770 4 N dzz 69 -2.472777 4 N dxx 9239 53 2.266247 4 N s 72 -1.918302 4 N dyy 9240 38 -1.280933 2 H s 58 1.220056 4 N py 9241 61 -1.129962 4 N py 39 -1.045623 2 H s 9242 9243 Vector 38 Occ=0.000000D+00 E= 1.616917D+00 9244 MO Center= 6.3D-02, 1.8D+00, 3.9D-04, r^2= 1.4D+00 9245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9246 ----- ------------ --------------- ----- ------------ --------------- 9247 88 0.602723 5 H px 96 -0.544718 6 H pz 9248 102 0.515652 7 H pz 100 -0.317805 7 H px 9249 94 -0.283172 6 H px 89 -0.107072 5 H py 9250 101 0.054290 7 H py 95 0.051529 6 H py 9251 44 -0.037615 3 H s 52 0.031657 4 N s 9252 9253 Vector 39 Occ=0.000000D+00 E= 1.637839D+00 9254 MO Center= -3.0D-01, -1.3D-01, 3.6D-02, r^2= 5.1D+00 9255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9256 ----- ------------ --------------- ----- ------------ --------------- 9257 52 4.990225 4 N s 51 -2.698481 4 N s 9258 69 -2.454757 4 N dxx 74 -2.437108 4 N dzz 9259 44 -2.315204 3 H s 72 -2.323106 4 N dyy 9260 53 2.136743 4 N s 21 1.182183 1 O dxx 9261 92 1.173489 6 H s 58 -1.146619 4 N py 9262 9263 Vector 40 Occ=0.000000D+00 E= 1.654003D+00 9264 MO Center= 4.4D-02, 9.4D-01, 1.2D-02, r^2= 4.1D+00 9265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9266 ----- ------------ --------------- ----- ------------ --------------- 9267 52 2.913128 4 N s 58 -2.316499 4 N py 9268 74 -1.729781 4 N dzz 69 -1.716616 4 N dxx 9269 51 -1.702419 4 N s 44 1.520226 3 H s 9270 72 -1.389762 4 N dyy 98 1.326533 7 H s 9271 5 -1.257858 1 O s 53 1.261252 4 N s 9272 9273 Vector 41 Occ=0.000000D+00 E= 1.674027D+00 9274 MO Center= 1.8D-01, 1.5D+00, -2.1D-02, r^2= 2.2D+00 9275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9276 ----- ------------ --------------- ----- ------------ --------------- 9277 59 2.378521 4 N pz 57 1.692300 4 N px 9278 98 -1.152211 7 H s 99 1.124387 7 H s 9279 62 -1.118544 4 N pz 86 1.076213 5 H s 9280 87 -1.048476 5 H s 60 -0.817686 4 N px 9281 58 -0.697585 4 N py 56 -0.671694 4 N pz 9282 9283 Vector 42 Occ=0.000000D+00 E= 1.678529D+00 9284 MO Center= -6.9D-02, 1.3D+00, -2.6D-02, r^2= 2.8D+00 9285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9286 ----- ------------ --------------- ----- ------------ --------------- 9287 57 2.000886 4 N px 59 -1.826857 4 N pz 9288 93 -1.236024 6 H s 92 1.199960 6 H s 9289 60 -1.006269 4 N px 58 -0.933451 4 N py 9290 62 0.885082 4 N pz 86 -0.778370 5 H s 9291 87 0.768533 5 H s 44 0.762554 3 H s 9292 9293 Vector 43 Occ=0.000000D+00 E= 1.789216D+00 9294 MO Center= -2.1D-01, 3.8D-01, 1.4D-01, r^2= 3.4D+00 9295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9296 ----- ------------ --------------- ----- ------------ --------------- 9297 57 2.486053 4 N px 52 1.158575 4 N s 9298 60 -1.005989 4 N px 92 0.905028 6 H s 9299 93 -0.893938 6 H s 99 0.722970 7 H s 9300 98 -0.665281 7 H s 54 -0.655496 4 N px 9301 44 0.650413 3 H s 75 -0.566753 4 N fxxx 9302 9303 Vector 44 Occ=0.000000D+00 E= 1.822175D+00 9304 MO Center= 3.0D-02, 1.4D+00, -2.3D-01, r^2= 1.9D+00 9305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9306 ----- ------------ --------------- ----- ------------ --------------- 9307 59 2.802612 4 N pz 86 1.060149 5 H s 9308 87 -0.980929 5 H s 62 -0.944953 4 N pz 9309 56 -0.738001 4 N pz 89 -0.678202 5 H py 9310 77 -0.637758 4 N fxxz 84 -0.639620 4 N fzzz 9311 82 -0.627358 4 N fyyz 92 -0.531685 6 H s 9312 9313 Vector 45 Occ=0.000000D+00 E= 1.870672D+00 9314 MO Center= -2.7D-01, -2.7D-01, 6.6D-02, r^2= 3.1D+00 9315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9316 ----- ------------ --------------- ----- ------------ --------------- 9317 52 1.583883 4 N s 57 1.319202 4 N px 9318 38 0.905695 2 H s 51 -0.726955 4 N s 9319 9 -0.705030 1 O px 72 -0.658304 4 N dyy 9320 39 -0.649160 2 H s 98 -0.613243 7 H s 9321 10 -0.597367 1 O py 47 -0.598207 3 H py 9322 9323 Vector 46 Occ=0.000000D+00 E= 1.913068D+00 9324 MO Center= 1.2D-02, -1.4D+00, 8.8D-03, r^2= 2.2D+00 9325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9326 ----- ------------ --------------- ----- ------------ --------------- 9327 5 2.036169 1 O s 52 -1.856565 4 N s 9328 9 1.349803 1 O px 26 -1.180169 1 O dzz 9329 13 1.077180 1 O py 51 0.852260 4 N s 9330 72 0.846395 4 N dyy 38 -0.837988 2 H s 9331 10 -0.744003 1 O py 39 -0.690558 2 H s 9332 9333 Vector 47 Occ=0.000000D+00 E= 1.963477D+00 9334 MO Center= -1.2D-01, -2.2D-01, 5.2D-03, r^2= 3.1D+00 9335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9336 ----- ------------ --------------- ----- ------------ --------------- 9337 52 5.733214 4 N s 38 3.042947 2 H s 9338 51 -2.473375 4 N s 72 -2.226991 4 N dyy 9339 24 -1.684953 1 O dyy 9 1.582675 1 O px 9340 74 -1.467024 4 N dzz 69 -1.451954 4 N dxx 9341 44 1.421455 3 H s 4 1.306803 1 O s 9342 9343 Vector 48 Occ=0.000000D+00 E= 2.031184D+00 9344 MO Center= 9.8D-02, -1.6D+00, -4.8D-04, r^2= 1.3D+00 9345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9346 ----- ------------ --------------- ----- ------------ --------------- 9347 11 1.924831 1 O pz 14 -0.866452 1 O pz 9348 23 0.818088 1 O dxz 8 -0.788755 1 O pz 9349 29 -0.600824 1 O fxxz 36 -0.594742 1 O fzzz 9350 34 -0.584162 1 O fyyz 25 -0.571223 1 O dyz 9351 42 0.410161 2 H pz 48 0.403317 3 H pz 9352 9353 Vector 49 Occ=0.000000D+00 E= 2.148669D+00 9354 MO Center= -9.4D-02, -1.2D+00, 1.3D-03, r^2= 3.7D+00 9355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9356 ----- ------------ --------------- ----- ------------ --------------- 9357 52 3.742517 4 N s 4 -3.055904 1 O s 9358 10 -2.362361 1 O py 51 -1.624696 4 N s 9359 3 1.442736 1 O s 24 1.356628 1 O dyy 9360 72 -1.347136 4 N dyy 44 -1.304327 3 H s 9361 9 -1.288830 1 O px 53 1.270504 4 N s 9362 9363 Vector 50 Occ=0.000000D+00 E= 2.181634D+00 9364 MO Center= -2.1D-01, -1.4D+00, -2.5D-03, r^2= 1.7D+00 9365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9366 ----- ------------ --------------- ----- ------------ --------------- 9367 25 1.336236 1 O dyz 23 1.173173 1 O dxz 9368 48 0.842695 3 H pz 42 -0.611724 2 H pz 9369 52 0.306019 4 N s 11 -0.286929 1 O pz 9370 59 0.238113 4 N pz 96 -0.203185 6 H pz 9371 4 -0.188047 1 O s 69 -0.171124 4 N dxx 9372 9373 Vector 51 Occ=0.000000D+00 E= 2.225410D+00 9374 MO Center= 1.6D-01, 2.6D-01, 2.6D-02, r^2= 4.2D+00 9375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9376 ----- ------------ --------------- ----- ------------ --------------- 9377 4 2.760722 1 O s 52 -2.596811 4 N s 9378 3 -1.511546 1 O s 21 -1.429844 1 O dxx 9379 53 -1.426607 4 N s 26 -1.399140 1 O dzz 9380 24 -1.222335 1 O dyy 51 1.205903 4 N s 9381 69 1.086453 4 N dxx 74 1.058818 4 N dzz 9382 9383 Vector 52 Occ=0.000000D+00 E= 2.274507D+00 9384 MO Center= -3.9D-02, -6.9D-02, 4.5D-02, r^2= 3.6D+00 9385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9386 ----- ------------ --------------- ----- ------------ --------------- 9387 11 1.242187 1 O pz 38 -1.164507 2 H s 9388 4 -1.082283 1 O s 39 1.010826 2 H s 9389 10 0.957639 1 O py 58 -0.922356 4 N py 9390 9 0.895432 1 O px 21 0.741381 1 O dxx 9391 3 0.719487 1 O s 24 0.717601 1 O dyy 9392 9393 Vector 53 Occ=0.000000D+00 E= 2.278811D+00 9394 MO Center= -3.4D-02, -1.8D-01, -8.3D-02, r^2= 3.5D+00 9395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9396 ----- ------------ --------------- ----- ------------ --------------- 9397 11 1.336549 1 O pz 52 1.336921 4 N s 9398 39 -1.060889 2 H s 38 1.015919 2 H s 9399 86 -0.891975 5 H s 53 0.874060 4 N s 9400 9 -0.822956 1 O px 10 -0.821685 1 O py 9401 58 0.776883 4 N py 69 -0.722899 4 N dxx 9402 9403 Vector 54 Occ=0.000000D+00 E= 2.334147D+00 9404 MO Center= -4.6D-02, 1.1D+00, 6.7D-02, r^2= 2.8D+00 9405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9406 ----- ------------ --------------- ----- ------------ --------------- 9407 52 5.545320 4 N s 53 2.513185 4 N s 9408 51 -2.472015 4 N s 98 -1.733947 7 H s 9409 92 -1.643779 6 H s 72 -1.580623 4 N dyy 9410 69 -1.460700 4 N dxx 74 -1.442847 4 N dzz 9411 5 0.955768 1 O s 71 -0.950531 4 N dxz 9412 9413 Vector 55 Occ=0.000000D+00 E= 2.347285D+00 9414 MO Center= 1.6D-01, 1.5D+00, -5.5D-02, r^2= 1.7D+00 9415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9416 ----- ------------ --------------- ----- ------------ --------------- 9417 86 1.207630 5 H s 71 1.025678 4 N dxz 9418 52 -1.016955 4 N s 74 0.911846 4 N dzz 9419 4 0.743628 1 O s 102 -0.703162 7 H pz 9420 73 0.672182 4 N dyz 100 0.592822 7 H px 9421 85 -0.550637 5 H s 90 0.528098 5 H pz 9422 9423 Vector 56 Occ=0.000000D+00 E= 2.353617D+00 9424 MO Center= 2.0D-02, 1.4D+00, 1.3D-01, r^2= 2.5D+00 9425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9426 ----- ------------ --------------- ----- ------------ --------------- 9427 52 2.911157 4 N s 92 -1.835477 6 H s 9428 53 1.390980 4 N s 86 -1.312279 5 H s 9429 51 -1.297368 4 N s 98 1.238351 7 H s 9430 5 1.005032 1 O s 69 -0.924536 4 N dxx 9431 38 -0.873242 2 H s 79 -0.861401 4 N fxyz 9432 9433 Vector 57 Occ=0.000000D+00 E= 2.376704D+00 9434 MO Center= 1.9D-01, 1.0D+00, -3.3D-02, r^2= 3.0D+00 9435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9436 ----- ------------ --------------- ----- ------------ --------------- 9437 52 4.811111 4 N s 53 2.363737 4 N s 9438 51 -2.161154 4 N s 38 -1.989543 2 H s 9439 98 -1.899873 7 H s 10 1.523893 1 O py 9440 86 -1.466470 5 H s 69 -1.446662 4 N dxx 9441 72 -1.365838 4 N dyy 71 1.290027 4 N dxz 9442 9443 Vector 58 Occ=0.000000D+00 E= 2.397940D+00 9444 MO Center= -4.2D-02, 9.8D-01, -1.1D-01, r^2= 3.0D+00 9445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9446 ----- ------------ --------------- ----- ------------ --------------- 9447 86 1.476205 5 H s 11 1.050417 1 O pz 9448 92 -0.940396 6 H s 74 -0.828696 4 N dzz 9449 96 0.734288 6 H pz 90 0.728799 5 H pz 9450 89 -0.705301 5 H py 69 0.650122 4 N dxx 9451 98 -0.641666 7 H s 25 0.582286 1 O dyz 9452 9453 Vector 59 Occ=0.000000D+00 E= 2.503916D+00 9454 MO Center= -4.8D-01, -1.4D+00, 4.2D-03, r^2= 2.0D+00 9455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9456 ----- ------------ --------------- ----- ------------ --------------- 9457 4 4.504296 1 O s 5 2.675628 1 O s 9458 44 -2.552783 3 H s 3 -2.000241 1 O s 9459 26 -1.839837 1 O dzz 24 -1.684091 1 O dyy 9460 52 1.614371 4 N s 46 -1.345604 3 H px 9461 21 -1.001973 1 O dxx 39 -0.945512 2 H s 9462 9463 Vector 60 Occ=0.000000D+00 E= 2.553240D+00 9464 MO Center= -1.1D-01, -8.7D-01, 3.1D-03, r^2= 1.8D+00 9465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9466 ----- ------------ --------------- ----- ------------ --------------- 9467 4 6.866790 1 O s 5 3.710172 1 O s 9468 3 -3.051057 1 O s 26 -2.661229 1 O dzz 9469 21 -2.582315 1 O dxx 38 -1.833255 2 H s 9470 39 -1.817504 2 H s 24 -1.807656 1 O dyy 9471 53 1.694698 4 N s 13 1.182886 1 O py 9472 9473 Vector 61 Occ=0.000000D+00 E= 2.574670D+00 9474 MO Center= 4.0D-02, -1.0D+00, 1.4D-02, r^2= 1.9D+00 9475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9476 ----- ------------ --------------- ----- ------------ --------------- 9477 4 4.963596 1 O s 5 2.968660 1 O s 9478 3 -2.413661 1 O s 26 -2.155484 1 O dzz 9479 24 -1.985305 1 O dyy 21 -1.721793 1 O dxx 9480 22 -1.627195 1 O dxy 39 -1.314607 2 H s 9481 38 -1.235629 2 H s 13 1.005854 1 O py 9482 9483 Vector 62 Occ=0.000000D+00 E= 3.049462D+00 9484 MO Center= 5.7D-02, 1.6D+00, 7.1D-03, r^2= 2.2D+00 9485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9486 ----- ------------ --------------- ----- ------------ --------------- 9487 52 4.808115 4 N s 58 2.116462 4 N py 9488 92 -2.005661 6 H s 98 -1.995813 7 H s 9489 86 -1.977338 5 H s 90 -1.289102 5 H pz 9490 100 1.155323 7 H px 4 1.136299 1 O s 9491 94 -1.069208 6 H px 24 -0.776254 1 O dyy 9492 9493 Vector 63 Occ=0.000000D+00 E= 3.169335D+00 9494 MO Center= -1.3D-01, 1.7D+00, 2.4D-02, r^2= 1.4D+00 9495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9496 ----- ------------ --------------- ----- ------------ --------------- 9497 57 3.177812 4 N px 59 -2.658812 4 N pz 9498 92 2.545979 6 H s 70 2.076516 4 N dxy 9499 73 -1.836175 4 N dyz 86 -1.710640 5 H s 9500 94 1.199501 6 H px 71 1.188152 4 N dxz 9501 90 -0.961230 5 H pz 98 -0.847548 7 H s 9502 9503 Vector 64 Occ=0.000000D+00 E= 3.170457D+00 9504 MO Center= 2.4D-01, 1.7D+00, -2.3D-02, r^2= 1.4D+00 9505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9506 ----- ------------ --------------- ----- ------------ --------------- 9507 59 3.219241 4 N pz 57 2.625746 4 N px 9508 98 -2.508881 7 H s 86 1.961525 5 H s 9509 71 1.800613 4 N dxz 73 1.666942 4 N dyz 9510 100 1.323941 7 H px 70 1.266915 4 N dxy 9511 90 1.087175 5 H pz 69 0.962342 4 N dxx 9512 9513 Vector 65 Occ=0.000000D+00 E= 3.419000D+00 9514 MO Center= -2.7D-01, -1.2D+00, -4.0D-03, r^2= 1.6D+00 9515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9516 ----- ------------ --------------- ----- ------------ --------------- 9517 4 2.991940 1 O s 24 -2.726339 1 O dyy 9518 9 2.577733 1 O px 21 -2.555981 1 O dxx 9519 3 -2.305240 1 O s 38 1.879528 2 H s 9520 44 1.854320 3 H s 10 -1.790514 1 O py 9521 41 -1.570348 2 H py 46 1.387147 3 H px 9522 9523 Vector 66 Occ=0.000000D+00 E= 3.779814D+00 9524 MO Center= -1.6D-01, -1.3D+00, -5.6D-04, r^2= 1.5D+00 9525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9526 ----- ------------ --------------- ----- ------------ --------------- 9527 10 3.315360 1 O py 9 2.366413 1 O px 9528 44 1.669242 3 H s 38 -1.590087 2 H s 9529 21 -1.564183 1 O dxx 52 -1.426295 4 N s 9530 24 1.414273 1 O dyy 46 1.406344 3 H px 9531 41 1.298134 2 H py 22 -1.220097 1 O dxy 9532 9533 Vector 67 Occ=0.000000D+00 E= 4.070118D+00 9534 MO Center= -1.9D-02, 1.2D+00, 3.4D-04, r^2= 8.7D-01 9535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9536 ----- ------------ --------------- ----- ------------ --------------- 9537 52 1.541806 4 N s 83 1.192972 4 N fyzz 9538 77 -1.182605 4 N fxxz 76 0.953558 4 N fxxy 9539 78 -0.893343 4 N fxyy 81 -0.820970 4 N fyyy 9540 51 -0.717282 4 N s 10 -0.618571 1 O py 9541 24 -0.421248 1 O dyy 58 0.415043 4 N py 9542 9543 Vector 68 Occ=0.000000D+00 E= 4.293728D+00 9544 MO Center= 3.7D-02, 1.5D+00, -4.7D-02, r^2= 6.5D-01 9545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9546 ----- ------------ --------------- ----- ------------ --------------- 9547 82 2.249459 4 N fyyz 79 1.127846 4 N fxyz 9548 67 0.782110 4 N dyz 59 -0.698509 4 N pz 9549 84 -0.570411 4 N fzzz 73 -0.482530 4 N dyz 9550 76 0.482493 4 N fxxy 86 -0.481178 5 H s 9551 77 -0.453052 4 N fxxz 89 0.419321 5 H py 9552 9553 Vector 69 Occ=0.000000D+00 E= 4.297597D+00 9554 MO Center= 1.7D-02, 1.5D+00, 4.6D-02, r^2= 6.7D-01 9555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9556 ----- ------------ --------------- ----- ------------ --------------- 9557 78 2.090650 4 N fxyy 52 0.938014 4 N s 9558 76 0.940604 4 N fxxy 64 0.734146 4 N dxy 9559 57 -0.677343 4 N px 79 0.623821 4 N fxyz 9560 80 -0.528742 4 N fxzz 51 -0.513839 4 N s 9561 75 -0.492036 4 N fxxx 70 -0.479620 4 N dxy 9562 9563 Vector 70 Occ=0.000000D+00 E= 4.422228D+00 9564 MO Center= 7.1D-03, 1.4D+00, -4.2D-04, r^2= 7.0D-01 9565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9566 ----- ------------ --------------- ----- ------------ --------------- 9567 80 2.671156 4 N fxzz 75 -0.859455 4 N fxxx 9568 83 -0.463798 4 N fyzz 76 0.450825 4 N fxxy 9569 88 -0.335665 5 H px 96 0.300741 6 H pz 9570 102 -0.287186 7 H pz 77 -0.250977 4 N fxxz 9571 100 0.175708 7 H px 94 0.158271 6 H px 9572 9573 Vector 71 Occ=0.000000D+00 E= 4.513375D+00 9574 MO Center= -2.4D-02, 1.4D+00, 2.3D-02, r^2= 9.0D-01 9575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9576 ----- ------------ --------------- ----- ------------ --------------- 9577 59 2.627507 4 N pz 57 2.518804 4 N px 9578 52 -2.225679 4 N s 82 -1.648143 4 N fyyz 9579 78 -1.612913 4 N fxyy 84 -1.470497 4 N fzzz 9580 80 -1.453008 4 N fxzz 75 -1.337699 4 N fxxx 9581 77 -1.267845 4 N fxxz 51 1.173227 4 N s 9582 9583 Vector 72 Occ=0.000000D+00 E= 4.515967D+00 9584 MO Center= 9.1D-02, 1.4D+00, -2.0D-02, r^2= 9.0D-01 9585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9586 ----- ------------ --------------- ----- ------------ --------------- 9587 57 -2.582256 4 N px 59 2.562321 4 N pz 9588 52 2.401021 4 N s 77 -1.579667 4 N fxxz 9589 75 1.500307 4 N fxxx 78 1.395552 4 N fxyy 9590 84 -1.390908 4 N fzzz 82 -1.353526 4 N fyyz 9591 80 1.339509 4 N fxzz 51 -1.263679 4 N s 9592 9593 Vector 73 Occ=0.000000D+00 E= 4.540383D+00 9594 MO Center= -3.0D-02, 1.8D+00, -1.5D-03, r^2= 7.8D-01 9595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9596 ----- ------------ --------------- ----- ------------ --------------- 9597 52 20.487837 4 N s 51 -10.737263 4 N s 9598 72 -5.784422 4 N dyy 69 -5.491601 4 N dxx 9599 74 -5.489172 4 N dzz 58 -2.795789 4 N py 9600 81 1.959518 4 N fyyy 83 1.531916 4 N fyzz 9601 76 1.484060 4 N fxxy 61 0.992314 4 N py 9602 9603 Vector 74 Occ=0.000000D+00 E= 4.618249D+00 9604 MO Center= -9.3D-03, 1.3D+00, 1.3D-02, r^2= 5.7D-01 9605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9606 ----- ------------ --------------- ----- ------------ --------------- 9607 82 -1.434436 4 N fyyz 67 1.323038 4 N dyz 9608 73 -1.117388 4 N dyz 78 0.704091 4 N fxyy 9609 52 0.633806 4 N s 65 0.569775 4 N dxz 9610 74 -0.551372 4 N dzz 63 -0.540846 4 N dxx 9611 64 -0.495387 4 N dxy 68 0.492431 4 N dzz 9612 9613 Vector 75 Occ=0.000000D+00 E= 4.622882D+00 9614 MO Center= -4.7D-02, 1.3D+00, -2.3D-02, r^2= 5.9D-01 9615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9616 ----- ------------ --------------- ----- ------------ --------------- 9617 64 1.442030 4 N dxy 78 -1.213880 4 N fxyy 9618 70 -1.198664 4 N dxy 67 0.810211 4 N dyz 9619 65 -0.805126 4 N dxz 76 -0.746252 4 N fxxy 9620 79 -0.740559 4 N fxyz 73 -0.672141 4 N dyz 9621 71 0.625176 4 N dxz 82 -0.554035 4 N fyyz 9622 9623 Vector 76 Occ=0.000000D+00 E= 4.678414D+00 9624 MO Center= 1.5D-02, 8.7D-01, 4.9D-03, r^2= 1.0D+00 9625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9626 ----- ------------ --------------- ----- ------------ --------------- 9627 52 32.499739 4 N s 51 -16.935840 4 N s 9628 72 -8.833487 4 N dyy 69 -8.673248 4 N dxx 9629 74 -8.671743 4 N dzz 58 1.787485 4 N py 9630 4 -1.365000 1 O s 83 -1.311845 4 N fyzz 9631 76 -1.234333 4 N fxxy 81 -1.117126 4 N fyyy 9632 9633 Vector 77 Occ=0.000000D+00 E= 4.798232D+00 9634 MO Center= 6.8D-03, 1.3D+00, 5.8D-03, r^2= 8.5D-01 9635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9636 ----- ------------ --------------- ----- ------------ --------------- 9637 52 13.109661 4 N s 51 -6.722155 4 N s 9638 69 -3.885390 4 N dxx 74 -3.850643 4 N dzz 9639 72 -2.684117 4 N dyy 66 -1.284285 4 N dyy 9640 4 0.892649 1 O s 5 0.806396 1 O s 9641 39 -0.637083 2 H s 53 0.560209 4 N s 9642 9643 Vector 78 Occ=0.000000D+00 E= 4.930313D+00 9644 MO Center= 2.6D-02, 1.4D+00, -1.6D-02, r^2= 6.0D-01 9645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9646 ----- ------------ --------------- ----- ------------ --------------- 9647 59 0.978780 4 N pz 65 -0.965386 4 N dxz 9648 67 -0.849108 4 N dyz 82 -0.834187 4 N fyyz 9649 71 0.804878 4 N dxz 63 -0.781460 4 N dxx 9650 79 0.747618 4 N fxyz 68 0.711751 4 N dzz 9651 76 0.691051 4 N fxxy 83 -0.691423 4 N fyzz 9652 9653 Vector 79 Occ=0.000000D+00 E= 4.932369D+00 9654 MO Center= -1.1D-02, 1.4D+00, 1.2D-02, r^2= 6.3D-01 9655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9656 ----- ------------ --------------- ----- ------------ --------------- 9657 79 -1.370236 4 N fxyz 65 1.321904 4 N dxz 9658 71 -1.139199 4 N dxz 64 1.060993 4 N dxy 9659 57 -0.963738 4 N px 70 -0.789895 4 N dxy 9660 75 0.738460 4 N fxxx 67 -0.676180 4 N dyz 9661 80 0.596510 4 N fxzz 77 -0.576019 4 N fxxz 9662 9663 Vector 80 Occ=0.000000D+00 E= 5.178028D+00 9664 MO Center= 8.3D-02, -1.6D+00, 2.2D-05, r^2= 4.4D-01 9665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9666 ----- ------------ --------------- ----- ------------ --------------- 9667 31 3.474456 1 O fxyz 29 -1.065905 1 O fxxz 9668 34 0.338348 1 O fyyz 36 0.265747 1 O fzzz 9669 23 -0.046778 1 O dxz 25 0.033366 1 O dyz 9670 9671 Vector 81 Occ=0.000000D+00 E= 5.280692D+00 9672 MO Center= 3.7D-02, -1.5D+00, 1.1D-04, r^2= 4.9D-01 9673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9674 ----- ------------ --------------- ----- ------------ --------------- 9675 32 1.694569 1 O fxzz 28 1.450735 1 O fxxy 9676 35 -1.148887 1 O fyzz 30 -0.780010 1 O fxyy 9677 27 -0.451283 1 O fxxx 16 -0.247504 1 O dxy 9678 47 -0.189050 3 H py 5 0.179548 1 O s 9679 40 0.172893 2 H px 52 0.171474 4 N s 9680 9681 Vector 82 Occ=0.000000D+00 E= 5.423730D+00 9682 MO Center= -5.9D-02, 1.8D-01, -3.4D-02, r^2= 3.1D+00 9683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9684 ----- ------------ --------------- ----- ------------ --------------- 9685 79 1.765820 4 N fxyz 34 -1.506531 1 O fyyz 9686 76 -1.372422 4 N fxxy 59 -1.258341 4 N pz 9687 92 1.258922 6 H s 83 1.242347 4 N fyzz 9688 73 -1.130831 4 N dyz 86 -1.125378 5 H s 9689 70 1.013081 4 N dxy 29 -0.950283 1 O fxxz 9690 9691 Vector 83 Occ=0.000000D+00 E= 5.435971D+00 9692 MO Center= 1.7D-01, 1.4D+00, 9.9D-02, r^2= 1.3D+00 9693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9694 ----- ------------ --------------- ----- ------------ --------------- 9695 79 3.456358 4 N fxyz 71 2.444340 4 N dxz 9696 98 -1.840976 7 H s 57 1.775770 4 N px 9697 97 -1.237562 7 H s 70 1.195730 4 N dxy 9698 100 1.141759 7 H px 59 1.071156 4 N pz 9699 83 -1.002278 4 N fyzz 77 0.954292 4 N fxxz 9700 9701 Vector 84 Occ=0.000000D+00 E= 5.443217D+00 9702 MO Center= -1.5D-02, -1.8D-01, -6.7D-02, r^2= 3.1D+00 9703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9704 ----- ------------ --------------- ----- ------------ --------------- 9705 29 1.401869 1 O fxxz 76 -1.348282 4 N fxxy 9706 59 -1.340608 4 N pz 83 1.336486 4 N fyzz 9707 34 1.309951 1 O fyyz 73 -1.205199 4 N dyz 9708 86 -1.190737 5 H s 92 0.919095 6 H s 9709 74 0.838595 4 N dzz 31 0.826081 1 O fxyz 9710 9711 Vector 85 Occ=0.000000D+00 E= 5.483965D+00 9712 MO Center= 1.1D-02, -1.4D+00, 3.1D-03, r^2= 7.7D-01 9713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9714 ----- ------------ --------------- ----- ------------ --------------- 9715 34 1.898534 1 O fyyz 29 -1.710067 1 O fxxz 9716 31 -1.433397 1 O fxyz 79 0.628738 4 N fxyz 9717 71 0.420172 4 N dxz 57 0.382102 4 N px 9718 19 0.372547 1 O dyz 92 0.307544 6 H s 9719 70 0.292055 4 N dxy 42 -0.269571 2 H pz 9720 9721 Vector 86 Occ=0.000000D+00 E= 5.523221D+00 9722 MO Center= 6.9D-02, -1.5D+00, -8.3D-04, r^2= 6.9D-01 9723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9724 ----- ------------ --------------- ----- ------------ --------------- 9725 30 2.300150 1 O fxyy 35 -0.984617 1 O fyzz 9726 28 0.891477 1 O fxxy 32 -0.678063 1 O fxzz 9727 27 -0.387994 1 O fxxx 79 -0.353463 4 N fxyz 9728 38 -0.350547 2 H s 33 0.311040 1 O fyyy 9729 40 -0.306624 2 H px 46 0.283737 3 H px 9730 9731 Vector 87 Occ=0.000000D+00 E= 5.764338D+00 9732 MO Center= 8.9D-02, -1.6D+00, 7.9D-04, r^2= 6.7D-01 9733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9734 ----- ------------ --------------- ----- ------------ --------------- 9735 11 2.584692 1 O pz 36 -2.157171 1 O fzzz 9736 29 -1.647518 1 O fxxz 34 -1.453343 1 O fyyz 9737 8 0.661341 1 O pz 14 -0.541644 1 O pz 9738 31 0.232805 1 O fxyz 52 0.194473 4 N s 9739 17 -0.141793 1 O dxz 86 0.132117 5 H s 9740 9741 Vector 88 Occ=0.000000D+00 E= 5.774669D+00 9742 MO Center= 5.7D-02, -1.4D+00, -2.1D-03, r^2= 1.3D+00 9743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9744 ----- ------------ --------------- ----- ------------ --------------- 9745 52 3.415366 4 N s 4 -2.570070 1 O s 9746 9 -2.334841 1 O px 32 1.969225 1 O fxzz 9747 27 1.707334 1 O fxxx 30 1.710396 1 O fxyy 9748 51 -1.516608 4 N s 3 1.312752 1 O s 9749 10 1.089595 1 O py 35 -0.926114 1 O fyzz 9750 9751 Vector 89 Occ=0.000000D+00 E= 5.835559D+00 9752 MO Center= 3.0D-02, 1.2D+00, 8.4D-04, r^2= 1.7D+00 9753 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9754 ----- ------------ --------------- ----- ------------ --------------- 9755 52 14.691298 4 N s 51 -6.489215 4 N s 9756 72 -3.209872 4 N dyy 77 2.614400 4 N fxxz 9757 69 -2.169581 4 N dxx 74 -2.156569 4 N dzz 9758 83 1.315961 4 N fyzz 98 -1.265379 7 H s 9759 76 1.246677 4 N fxxy 86 -1.230543 5 H s 9760 9761 Vector 90 Occ=0.000000D+00 E= 5.909279D+00 9762 MO Center= 6.7D-02, -1.6D+00, -9.7D-04, r^2= 9.4D-01 9763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9764 ----- ------------ --------------- ----- ------------ --------------- 9765 4 3.517169 1 O s 52 -3.419309 4 N s 9766 10 3.046922 1 O py 35 -2.508284 1 O fyzz 9767 3 -1.792102 1 O s 28 -1.793464 1 O fxxy 9768 33 -1.619742 1 O fyyy 51 1.611870 4 N s 9769 9 1.405284 1 O px 32 -1.154679 1 O fxzz 9770 9771 Vector 91 Occ=0.000000D+00 E= 6.150074D+00 9772 MO Center= -1.3D-01, -1.5D+00, -6.5D-04, r^2= 7.3D-01 9773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9774 ----- ------------ --------------- ----- ------------ --------------- 9775 52 4.190704 4 N s 4 -3.041287 1 O s 9776 51 -2.027009 4 N s 3 1.540722 1 O s 9777 72 -1.170128 4 N dyy 24 1.155531 1 O dyy 9778 9 0.897334 1 O px 32 -0.870444 1 O fxzz 9779 30 -0.840643 1 O fxyy 69 -0.817234 4 N dxx 9780 9781 Vector 92 Occ=0.000000D+00 E= 6.347011D+00 9782 MO Center= 1.4D-02, -1.3D+00, -3.1D-04, r^2= 7.1D-01 9783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9784 ----- ------------ --------------- ----- ------------ --------------- 9785 52 4.569925 4 N s 4 4.532570 1 O s 9786 51 -2.241401 4 N s 3 -2.076285 1 O s 9787 72 -1.326125 4 N dyy 69 -0.908776 4 N dxx 9788 74 -0.891941 4 N dzz 28 -0.876448 1 O fxxy 9789 33 0.875206 1 O fyyy 20 -0.858720 1 O dzz 9790 9791 Vector 93 Occ=0.000000D+00 E= 6.404707D+00 9792 MO Center= 7.6D-02, -1.6D+00, 9.0D-05, r^2= 3.5D-01 9793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9794 ----- ------------ --------------- ----- ------------ --------------- 9795 17 1.697045 1 O dxz 19 -1.074275 1 O dyz 9796 23 -1.032868 1 O dxz 25 0.645888 1 O dyz 9797 36 -0.359439 1 O fzzz 11 0.307295 1 O pz 9798 31 0.194992 1 O fxyz 48 -0.192172 3 H pz 9799 34 0.180842 1 O fyyz 42 -0.176406 2 H pz 9800 9801 Vector 94 Occ=0.000000D+00 E= 6.442287D+00 9802 MO Center= 1.2D-01, -1.5D+00, 3.1D-04, r^2= 7.8D-01 9803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9804 ----- ------------ --------------- ----- ------------ --------------- 9805 4 36.948435 1 O s 3 -19.445631 1 O s 9806 21 -10.139774 1 O dxx 26 -10.027660 1 O dzz 9807 24 -9.977425 1 O dyy 52 1.995723 4 N s 9808 5 1.300059 1 O s 51 -1.004956 4 N s 9809 39 -0.919602 2 H s 18 -0.745943 1 O dyy 9810 9811 Vector 95 Occ=0.000000D+00 E= 6.458702D+00 9812 MO Center= 1.0D-01, -1.6D+00, 3.9D-04, r^2= 3.6D-01 9813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9814 ----- ------------ --------------- ----- ------------ --------------- 9815 19 1.689709 1 O dyz 25 -1.112126 1 O dyz 9816 17 1.068599 1 O dxz 23 -0.710409 1 O dxz 9817 29 0.536673 1 O fxxz 34 -0.528949 1 O fyyz 9818 31 0.427326 1 O fxyz 4 0.287688 1 O s 9819 42 0.226194 2 H pz 48 -0.216866 3 H pz 9820 9821 Vector 96 Occ=0.000000D+00 E= 6.536637D+00 9822 MO Center= 8.6D-02, -1.6D+00, 2.4D-04, r^2= 4.1D-01 9823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9824 ----- ------------ --------------- ----- ------------ --------------- 9825 4 8.591887 1 O s 3 -4.471435 1 O s 9826 26 -2.697042 1 O dzz 24 -2.252207 1 O dyy 9827 21 -1.730522 1 O dxx 16 1.617943 1 O dxy 9828 22 -1.125295 1 O dxy 5 0.849629 1 O s 9829 15 -0.749581 1 O dxx 9 -0.695556 1 O px 9830 9831 Vector 97 Occ=0.000000D+00 E= 6.998463D+00 9832 MO Center= 6.0D-02, -1.6D+00, -2.0D-04, r^2= 6.5D-01 9833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9834 ----- ------------ --------------- ----- ------------ --------------- 9835 28 2.111757 1 O fxxy 9 1.785662 1 O px 9836 24 -1.727988 1 O dyy 21 -1.679806 1 O dxx 9837 52 -1.570589 4 N s 44 1.493832 3 H s 9838 4 1.414754 1 O s 32 -1.252162 1 O fxzz 9839 38 1.242226 2 H s 22 -1.156975 1 O dxy 9840 9841 Vector 98 Occ=0.000000D+00 E= 7.180931D+00 9842 MO Center= 4.2D-02, -1.5D+00, 7.0D-05, r^2= 6.3D-01 9843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9844 ----- ------------ --------------- ----- ------------ --------------- 9845 10 2.589067 1 O py 24 1.843626 1 O dyy 9846 35 -1.839647 1 O fyzz 38 -1.621898 2 H s 9847 21 -1.397226 1 O dxx 9 1.317799 1 O px 9848 22 -1.172103 1 O dxy 44 1.049989 3 H s 9849 30 -0.984721 1 O fxyy 32 -0.973994 1 O fxzz 9850 9851 Vector 99 Occ=0.000000D+00 E= 1.189846D+01 9852 MO Center= 3.5D-03, 1.4D+00, -2.0D-04, r^2= 4.3D-01 9853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9854 ----- ------------ --------------- ----- ------------ --------------- 9855 52 20.347907 4 N s 72 -5.665671 4 N dyy 9856 69 -5.522626 4 N dxx 74 -5.516133 4 N dzz 9857 66 -3.237680 4 N dyy 63 -3.215979 4 N dxx 9858 68 -3.215349 4 N dzz 51 -3.021685 4 N s 9859 50 -1.755226 4 N s 53 0.848346 4 N s 9860 9861 Vector 100 Occ=0.000000D+00 E= 1.654717D+01 9862 MO Center= 7.3D-02, -1.6D+00, 7.3D-05, r^2= 3.1D-01 9863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9864 ----- ------------ --------------- ----- ------------ --------------- 9865 4 14.605262 1 O s 26 -4.305829 1 O dzz 9866 21 -4.237445 1 O dxx 24 -4.235326 1 O dyy 9867 15 -3.192893 1 O dxx 18 -3.194570 1 O dyy 9868 20 -3.185918 1 O dzz 2 -1.851308 1 O s 9869 5 0.934222 1 O s 52 0.675337 4 N s 9870 9871 Vector 101 Occ=0.000000D+00 E= 5.147998D+01 9872 MO Center= 4.5D-03, 1.4D+00, -2.4D-04, r^2= 1.0D-01 9873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9874 ----- ------------ --------------- ----- ------------ --------------- 9875 51 8.530171 4 N s 50 -4.003609 4 N s 9876 63 -2.613304 4 N dxx 66 -2.620134 4 N dyy 9877 68 -2.613206 4 N dzz 49 1.688110 4 N s 9878 52 -1.588082 4 N s 53 0.985004 4 N s 9879 4 0.217803 1 O s 72 -0.135395 4 N dyy 9880 9881 Vector 102 Occ=0.000000D+00 E= 7.151429D+01 9882 MO Center= 7.4D-02, -1.6D+00, 5.0D-05, r^2= 7.5D-02 9883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9884 ----- ------------ --------------- ----- ------------ --------------- 9885 3 10.380972 1 O s 4 -4.647616 1 O s 9886 2 -4.140435 1 O s 15 -2.652997 1 O dxx 9887 18 -2.654327 1 O dyy 20 -2.649582 1 O dzz 9888 1 1.705766 1 O s 5 0.942926 1 O s 9889 21 0.631629 1 O dxx 24 0.632624 1 O dyy 9890 9891 9892 center of mass 9893 -------------- 9894 x = 0.03372255 y = -0.15154063 z = -0.00007119 9895 9896 moments of inertia (a.u.) 9897 ------------------ 9898 290.684534368251 -0.000000000000 -0.000000000000 9899 -0.000000000000 12.365155545698 -0.000000000000 9900 -0.000000000000 -0.000000000000 293.455941489252 9901 9902 Multipole analysis of the density 9903 --------------------------------- 9904 9905 L x y z total alpha beta nuclear 9906 - - - - ----- ----- ---- ------- 9907 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 9908 9909 1 1 0 0 -0.544939 -0.272470 -0.272470 0.000000 9910 1 0 1 0 1.425379 0.712689 0.712689 0.000000 9911 1 0 0 1 0.000746 0.000373 0.000373 0.000000 9912 9913 2 2 0 0 -8.751327 -8.071336 -8.071336 7.391345 9914 2 1 1 0 2.587473 -0.193469 -0.193469 2.974411 9915 2 1 0 1 0.003265 0.001707 0.001707 -0.000149 9916 2 0 2 0 -9.480916 -88.209580 -88.209580 166.938243 9917 2 0 1 1 0.008056 -0.001267 -0.001267 0.010589 9918 2 0 0 2 -10.153771 -7.456700 -7.456700 4.759629 9919 9920 9921 General Information 9922 ------------------- 9923 SCF calculation type: DFT 9924 Wavefunction type: closed shell. 9925 No. of atoms : 7 9926 No. of electrons : 20 9927 Alpha electrons : 10 9928 Beta electrons : 10 9929 Charge : 0 9930 Spin multiplicity: 1 9931 Use of symmetry is: off; symmetry adaption is: off 9932 Maximum number of iterations: 99 9933 This is a Direct SCF calculation. 9934 AO basis - number of functions: 102 9935 number of shells: 42 9936 Convergence on energy requested: 1.00D-07 9937 Convergence on density requested: 1.00D-05 9938 Convergence on gradient requested: 5.00D-04 9939 9940 XC Information 9941 -------------- 9942 CAM-S12g Method XC Functional 9943 Hartree-Fock (Exact) Exchange 1.000 9944 CAM-S12g(GGA-part) Exchange Functional 1.000 9945 Perdew 1991 LDA Correlation Functional 1.000 local 9946 PerdewBurkeErnz. Correlation Functional 1.000 non-local 9947 9948 Range-Separation Parameters 9949 --------------------------- 9950 Alpha : 0.00 9951 Beta : 0.34 9952 Gamma : 1.52 9953 Short-Range HF : F 9954 9955 Grid Information 9956 ---------------- 9957 Grid used for XC integration: fine 9958 Radial quadrature: Mura-Knowles 9959 Angular quadrature: Lebedev. 9960 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9961 --- ---------- --------- --------- --------- 9962 O 0.60 70 12.0 590 9963 H 0.35 60 13.0 590 9964 N 0.65 70 12.0 590 9965 Grid pruning is: on 9966 Number of quadrature shells: 440 9967 Spatial weights used: Erf1 9968 9969 Convergence Information 9970 ----------------------- 9971 Convergence aids based upon iterative change in 9972 total energy or number of iterations. 9973 Levelshifting, if invoked, occurs when the 9974 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9975 DIIS, if invoked, will attempt to extrapolate 9976 using up to (NFOCK): 10 stored Fock matrices. 9977 9978 Damping( 0%) Levelshifting(0.5) DIIS 9979 --------------- ------------------- --------------- 9980 dE on: start ASAP start 9981 dE off: 2 iters 99 iters 99 iters 9982 9983 9984 Screening Tolerance Information 9985 ------------------------------- 9986 Density screening/tol_rho: 1.00D-11 9987 AO Gaussian exp screening on grid/accAOfunc: 16 9988 CD Gaussian exp screening on grid/accCDfunc: 20 9989 XC Gaussian exp screening on grid/accXCfunc: 20 9990 Schwarz screening/accCoul: 1.00D-12 9991 9992 int_init: cando_txs set to always be F 9993 intd_init: cando_txs set to always be F 9994 9995 9996 NWChem DFT Gradient Module 9997 -------------------------- 9998 9999 10000 (CAM-)S12g/(CAM-)S12h gradients/frequencies 10001 10002 10003 10004 charge = 0.00 10005 wavefunction = closed shell 10006 10007 int_init: cando_txs set to always be F 10008 intd_init: cando_txs set to always be F 10009 10010 10011 DFT ENERGY GRADIENTS 10012 10013 atom coordinates gradient 10014 x y z x y z 10015 1 O 0.141319 -2.976145 0.000084 0.017708 -0.010622 -0.000010 10016 2 H 0.011838 -1.127597 0.001434 -0.001352 0.014390 0.000054 10017 3 H -1.598561 -3.538432 -0.003797 -0.016056 -0.004171 -0.000024 10018 4 N 0.008715 2.633475 -0.000455 -0.002189 -0.010585 -0.000227 10019 5 H 0.185990 3.340843 -1.778914 0.000880 0.003590 -0.007951 10020 6 H -1.415122 3.608854 0.846494 -0.006512 0.005105 0.003882 10021 7 H 1.624298 3.091170 0.937296 0.007492 0.002285 0.004275 10022 10023 ---------------------------------------- 10024 | Time | 1-e(secs) | 2-e(secs) | 10025 ---------------------------------------- 10026 | CPU | 0.01 | 27.39 | 10027 ---------------------------------------- 10028 | WALL | 0.02 | 28.99 | 10029 ---------------------------------------- 10030 10031 Task times cpu: 67.5s wall: 71.2s 10032 10033 10034 NWChem Input Module 10035 ------------------- 10036 10037 10038 10039 Scaling coordinates for geometry "geometry" by 1.889725989 10040 (inverse scale = 0.529177249) 10041 10042 C3V symmetry detected 10043 10044 ------ 10045 auto-z 10046 ------ 10047 Looking for out-of-plane bends 10048 no constraints, skipping 0.0000000000000000 10049 no constraints, skipping 0.0000000000000000 10050 10051 10052 Geometry "geometry" -> " " 10053 --------------------------------- 10054 10055 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 10056 10057 No. Tag Charge X Y Z 10058 ---- ---------------- ---------- -------------- -------------- -------------- 10059 1 N 7.0000 0.00000000 0.00000000 -0.11403216 10060 2 H 1.0000 0.66196869 0.66196869 0.26607504 10061 3 H 1.0000 -0.90426604 0.24229736 0.26607504 10062 4 H 1.0000 0.24229736 -0.90426604 0.26607504 10063 10064 Atomic Mass 10065 ----------- 10066 10067 N 14.003070 10068 H 1.007825 10069 10070 10071 Effective nuclear repulsion energy (a.u.) 11.9775159069 10072 10073 Nuclear Dipole moment (a.u.) 10074 ---------------------------- 10075 X Y Z 10076 ---------------- ---------------- ---------------- 10077 -0.0000000000 -0.0000000000 -0.0000000000 10078 10079 Symmetry information 10080 -------------------- 10081 10082 Group name C3v 10083 Group number 17 10084 Group order 6 10085 No. of unique centers 2 10086 10087 Symmetry unique atoms 10088 10089 1 2 10090 10091 10092 10093 Z-matrix (autoz) 10094 -------- 10095 10096 Units are Angstrom for bonds and degrees for angles 10097 10098 Type Name I J K L M Value 10099 ----------- -------- ----- ----- ----- ----- ----- ---------- 10100 1 Stretch 1 2 1.01039 10101 2 Stretch 1 3 1.01039 10102 3 Stretch 1 4 1.01039 10103 4 Bend 2 1 3 106.72101 10104 5 Bend 2 1 4 106.72101 10105 6 Bend 3 1 4 106.72101 10106 7 Torsion 2 1 3 4 -113.82384 10107 8 Torsion 2 1 4 3 113.82384 10108 9 Torsion 3 1 2 4 113.82384 10109 10 Torsion 2 4 1 3 -113.82384 10110 11 Torsion 3 2 1 4 -113.82384 10111 12 Torsion 2 3 1 4 113.82384 10112 10113 10114 XYZ format geometry 10115 ------------------- 10116 4 10117 geometry 10118 N 0.00000000 0.00000000 -0.11403216 10119 H 0.66196869 0.66196869 0.26607504 10120 H -0.90426604 0.24229736 0.26607504 10121 H 0.24229736 -0.90426604 0.26607504 10122 10123 ============================================================================== 10124 internuclear distances 10125 ------------------------------------------------------------------------------ 10126 center one | center two | atomic units | angstroms 10127 ------------------------------------------------------------------------------ 10128 2 H | 1 N | 1.90936 | 1.01039 10129 3 H | 1 N | 1.90936 | 1.01039 10130 4 H | 1 N | 1.90936 | 1.01039 10131 ------------------------------------------------------------------------------ 10132 number of included internuclear distances: 3 10133 ============================================================================== 10134 10135 10136 10137 ============================================================================== 10138 internuclear angles 10139 ------------------------------------------------------------------------------ 10140 center 1 | center 2 | center 3 | degrees 10141 ------------------------------------------------------------------------------ 10142 2 H | 1 N | 3 H | 106.72 10143 2 H | 1 N | 4 H | 106.72 10144 3 H | 1 N | 4 H | 106.72 10145 ------------------------------------------------------------------------------ 10146 number of included internuclear angles: 3 10147 ============================================================================== 10148 10149 10150 10151 10152 NWChem DFT Module 10153 ----------------- 10154 10155 10156 (CAM-)S12g/(CAM-)S12h gradients/frequencies 10157 10158 10159 10160 10161 Summary of "ao basis" -> "ao basis" (cartesian) 10162 ------------------------------------------------------------------------------ 10163 Tag Description Shells Functions and Types 10164 ---------------- ------------------------------ ------ --------------------- 10165 N def2-tzvp 11 36 5s3p2d1f 10166 H def2-tzvp 4 6 3s1p 10167 10168 10169 Symmetry analysis of basis 10170 -------------------------- 10171 10172 a1 20 10173 a2 2 10174 e 32 10175 10176 int_init: cando_txs set to always be F 10177 Caching 1-el integrals 10178 Rotation of axis 10179 10180 General Information 10181 ------------------- 10182 SCF calculation type: DFT 10183 Wavefunction type: closed shell. 10184 No. of atoms : 4 10185 No. of electrons : 10 10186 Alpha electrons : 5 10187 Beta electrons : 5 10188 Charge : 0 10189 Spin multiplicity: 1 10190 Use of symmetry is: on ; symmetry adaption is: on 10191 Maximum number of iterations: 99 10192 This is a Direct SCF calculation. 10193 AO basis - number of functions: 54 10194 number of shells: 23 10195 Convergence on energy requested: 1.00D-07 10196 Convergence on density requested: 1.00D-05 10197 Convergence on gradient requested: 5.00D-04 10198 10199 XC Information 10200 -------------- 10201 CAM-S12h Method XC Functional 10202 Hartree-Fock (Exact) Exchange 1.000 10203 CAM-S12h(GGA-part) Exchange Functional 1.000 10204 Perdew 1991 LDA Correlation Functional 1.000 local 10205 PerdewBurkeErnz. Correlation Functional 1.000 non-local 10206 10207 Range-Separation Parameters 10208 --------------------------- 10209 Alpha : 0.25 10210 Beta : 0.11 10211 Gamma : 0.49 10212 Short-Range HF : F 10213 10214 Grid Information 10215 ---------------- 10216 Grid used for XC integration: fine 10217 Radial quadrature: Mura-Knowles 10218 Angular quadrature: Lebedev. 10219 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10220 --- ---------- --------- --------- --------- 10221 N 0.65 70 8.0 590 10222 H 0.35 60 10.0 590 10223 Grid pruning is: on 10224 Number of quadrature shells: 130 10225 Spatial weights used: Erf1 10226 10227 Convergence Information 10228 ----------------------- 10229 Convergence aids based upon iterative change in 10230 total energy or number of iterations. 10231 Levelshifting, if invoked, occurs when the 10232 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10233 DIIS, if invoked, will attempt to extrapolate 10234 using up to (NFOCK): 10 stored Fock matrices. 10235 10236 Damping( 0%) Levelshifting(0.5) DIIS 10237 --------------- ------------------- --------------- 10238 dE on: start ASAP start 10239 dE off: 2 iters 99 iters 99 iters 10240 10241 10242 Screening Tolerance Information 10243 ------------------------------- 10244 Density screening/tol_rho: 1.00D-11 10245 AO Gaussian exp screening on grid/accAOfunc: 16 10246 CD Gaussian exp screening on grid/accCDfunc: 20 10247 XC Gaussian exp screening on grid/accXCfunc: 20 10248 Schwarz screening/accCoul: 1.00D-12 10249 10250 Dispersion Parameters 10251 --------------------- 10252 10253 DFT-D3 Model 10254 s8 scale factor : 1.000000000000 10255 sr6 scale factor : 0.379999390000 10256 sr8 scale factor : 1.080341830000 10257 vdW contrib : 1.000000000000 10258 10259 10260 DFT-D3 Model 10261 s8 scale factor : -0.000018066319 10262 sr6 scale factor : 10263 10264 !! nbf/nmo/basis-name mismatch 10265 nbf= 54 nbf_file= 102 10266 nmo= 54 nmo_file= 102 10267 basis="ao basis" basis_file="ao basis" 10268 10269 Either an incorrect movecs file was specified, or linear dependence has changed, 10270 or the basis name was changed. 10271 10272 Loading old vectors from job with title : 10273 10274(CAM-)S12g/(CAM-)S12h gradients/frequencies 10275 10276 10277 Load of old vectors failed. Forcing atomic density guess 10278 10279 10280 Superposition of Atomic Density Guess 10281 ------------------------------------- 10282 10283 Sum of atomic energies: -55.81097942 10284 10285 Non-variational initial energy 10286 ------------------------------ 10287 10288 Total energy = -56.228102 10289 1-e energy = -98.244775 10290 2-e energy = 30.039157 10291 HOMO = -0.383258 10292 LUMO = 0.062069 10293 10294 10295 Symmetry analysis of molecular orbitals - initial 10296 ------------------------------------------------- 10297 10298 Numbering of irreducible representations: 10299 10300 1 a1 2 a2 3 e 10301 10302 Orbital symmetries: 10303 10304 1 a1 2 a1 3 e 4 e 5 a1 10305 6 a1 7 e 8 e 9 e 10 e 10306 11 a1 12 a1 13 e 14 e 15 a1 10307 10308 Time after variat. SCF: 178.7 10309 Time prior to 1st pass: 178.7 10310 10311 Grid_pts file = ./dft_s12gh_dat.gridpts.0 10312 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10313 Max. records in memory = 15 Max. recs in file = 506625431 10314 10315 Grid integrated density: 10.000000188215 10316 Requested integration accuracy: 0.10E-13 10317 10318 Memory utilization after 1st SCF pass: 10319 Heap Space remaining (MW): 125.13 125133508 10320 Stack Space remaining (MW): 208.70 208704100 10321 10322 convergence iter energy DeltaE RMS-Dens Diis-err time 10323 ---------------- ----- ----------------- --------- --------- --------- ------ 10324 d= 0,ls=0.0,diis 1 -56.5530444494 -6.85D+01 8.08D-03 3.51D-01 179.2 10325 Grid integrated density: 10.000000229989 10326 Requested integration accuracy: 0.10E-13 10327 d= 0,ls=0.0,diis 2 -56.5600762424 -7.03D-03 3.75D-03 1.76D-01 179.6 10328 Grid integrated density: 10.000000203321 10329 Requested integration accuracy: 0.10E-13 10330 d= 0,ls=0.0,diis 3 -56.5756367788 -1.56D-02 1.09D-03 2.19D-02 180.0 10331 Grid integrated density: 10.000000211024 10332 Requested integration accuracy: 0.10E-13 10333 d= 0,ls=0.0,diis 4 -56.5777753770 -2.14D-03 1.14D-04 1.19D-04 180.3 10334 Grid integrated density: 10.000000210668 10335 Requested integration accuracy: 0.10E-13 10336 d= 0,ls=0.0,diis 5 -56.5777874627 -1.21D-05 1.72D-05 4.30D-07 180.7 10337 Grid integrated density: 10.000000210644 10338 Requested integration accuracy: 0.10E-13 10339 d= 0,ls=0.0,diis 6 -56.5777875578 -9.51D-08 4.24D-06 1.70D-08 181.4 10340 10341 10342 Total DFT energy = -56.577787557759 10343 One electron energy = -99.740740460237 10344 Coulomb energy = 39.217996652537 10345 Exchange-Corr. energy = -8.032541590668 10346 Nuclear repulsion energy = 11.977515906929 10347 10348 Dispersion correction = -0.000018066319 10349 10350 Numeric. integr. density = 10.000000210644 10351 10352 Total iterative time = 2.7s 10353 10354 10355 10356 Occupations of the irreducible representations 10357 ---------------------------------------------- 10358 10359 irrep alpha beta 10360 -------- -------- -------- 10361 a1 3.0 3.0 10362 a2 0.0 0.0 10363 e 2.0 2.0 10364 10365 10366 DFT Final Molecular Orbital Analysis 10367 ------------------------------------ 10368 10369 Vector 1 Occ=2.000000D+00 E=-1.439826D+01 Symmetry=a1 10370 MO Center= -1.4D-18, -2.6D-19, -1.1D-01, r^2= 2.0D-02 10371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10372 ----- ------------ --------------- ----- ------------ --------------- 10373 2 0.622096 1 N s 1 0.449990 1 N s 10374 4 -0.094110 1 N s 3 0.083423 1 N s 10375 10376 Vector 2 Occ=2.000000D+00 E=-9.069187D-01 Symmetry=a1 10377 MO Center= -3.9D-15, -2.6D-15, 8.3D-02, r^2= 6.9D-01 10378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10379 ----- ------------ --------------- ----- ------------ --------------- 10380 4 0.478283 1 N s 3 0.250583 1 N s 10381 2 -0.206964 1 N s 5 0.128217 1 N s 10382 1 -0.094670 1 N s 37 0.090727 2 H s 10383 43 0.090727 3 H s 49 0.090727 4 H s 10384 38 0.084173 2 H s 44 0.084173 3 H s 10385 10386 Vector 3 Occ=2.000000D+00 E=-4.968793D-01 Symmetry=e 10387 MO Center= -1.6D-01, 9.2D-02, 5.5D-02, r^2= 9.6D-01 10388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10389 ----- ------------ --------------- ----- ------------ --------------- 10390 6 0.342888 1 N px 9 0.245250 1 N px 10391 44 -0.235167 3 H s 43 -0.171777 3 H s 10392 38 0.144381 2 H s 12 0.137093 1 N px 10393 37 0.105463 2 H s 50 0.090786 4 H s 10394 45 -0.078177 3 H s 49 0.066314 4 H s 10395 10396 Vector 4 Occ=2.000000D+00 E=-4.968793D-01 Symmetry=e 10397 MO Center= 1.6D-01, -9.2D-02, 5.5D-02, r^2= 9.6D-01 10398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10399 ----- ------------ --------------- ----- ------------ --------------- 10400 7 0.342888 1 N py 10 0.245250 1 N py 10401 50 -0.219132 4 H s 38 0.188189 2 H s 10402 49 -0.160064 4 H s 13 0.137093 1 N py 10403 37 0.137462 2 H s 51 -0.072847 4 H s 10404 39 0.062560 2 H s 6 0.045167 1 N px 10405 10406 Vector 5 Occ=2.000000D+00 E=-3.007234D-01 Symmetry=a1 10407 MO Center= -5.1D-18, -1.4D-18, -2.6D-01, r^2= 9.2D-01 10408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10409 ----- ------------ --------------- ----- ------------ --------------- 10410 8 0.400461 1 N pz 14 0.347921 1 N pz 10411 11 0.322013 1 N pz 4 -0.151393 1 N s 10412 3 -0.131489 1 N s 5 -0.130462 1 N s 10413 2 0.072193 1 N s 38 0.047704 2 H s 10414 44 0.047704 3 H s 50 0.047704 4 H s 10415 10416 Vector 6 Occ=0.000000D+00 E= 4.610736D-02 Symmetry=a1 10417 MO Center= -3.6D-14, -6.0D-15, 4.6D-01, r^2= 4.7D+00 10418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10419 ----- ------------ --------------- ----- ------------ --------------- 10420 5 2.321903 1 N s 39 -1.061076 2 H s 10421 45 -1.061076 3 H s 51 -1.061076 4 H s 10422 4 0.528706 1 N s 14 0.445988 1 N pz 10423 21 -0.233552 1 N dxx 24 -0.233552 1 N dyy 10424 26 -0.215096 1 N dzz 3 -0.149518 1 N s 10425 10426 Vector 7 Occ=0.000000D+00 E= 1.302430D-01 Symmetry=e 10427 MO Center= -1.7D-01, -7.0D-01, 4.8D-01, r^2= 4.4D+00 10428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10429 ----- ------------ --------------- ----- ------------ --------------- 10430 51 2.217035 4 H s 45 -1.592822 3 H s 10431 13 0.888397 1 N py 39 -0.624213 2 H s 10432 12 -0.495634 1 N px 7 0.216237 1 N py 10433 50 -0.175611 4 H s 44 0.126167 3 H s 10434 6 -0.120638 1 N px 10 -0.072323 1 N py 10435 10436 Vector 8 Occ=0.000000D+00 E= 1.302430D-01 Symmetry=e 10437 MO Center= 1.7D-01, 7.0D-01, 4.8D-01, r^2= 4.4D+00 10438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10439 ----- ------------ --------------- ----- ------------ --------------- 10440 39 2.199622 2 H s 45 -1.640395 3 H s 10441 12 -0.888397 1 N px 51 -0.559227 4 H s 10442 13 -0.495634 1 N py 6 -0.216237 1 N px 10443 38 -0.174232 2 H s 44 0.129936 3 H s 10444 7 -0.120638 1 N py 22 0.106574 1 N dxy 10445 10446 Vector 9 Occ=0.000000D+00 E= 3.224217D-01 Symmetry=e 10447 MO Center= 1.0D-01, 2.1D-01, -2.7D-01, r^2= 2.8D+00 10448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10449 ----- ------------ --------------- ----- ------------ --------------- 10450 50 1.415650 4 H s 13 1.408258 1 N py 10451 44 -1.168540 3 H s 12 -1.008055 1 N px 10452 38 -0.247110 2 H s 25 0.230919 1 N dyz 10453 23 -0.165296 1 N dxz 10 0.128536 1 N py 10454 21 0.123282 1 N dxx 24 -0.123282 1 N dyy 10455 10456 Vector 10 Occ=0.000000D+00 E= 3.224217D-01 Symmetry=e 10457 MO Center= -1.0D-01, -2.1D-01, -2.7D-01, r^2= 2.8D+00 10458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10459 ----- ------------ --------------- ----- ------------ --------------- 10460 38 -1.491983 2 H s 12 1.408258 1 N px 10461 13 1.008055 1 N py 44 0.959995 3 H s 10462 50 0.531988 4 H s 22 0.246563 1 N dxy 10463 23 0.230919 1 N dxz 25 0.165296 1 N dyz 10464 39 -0.130426 2 H s 9 0.128536 1 N px 10465 10466 Vector 11 Occ=0.000000D+00 E= 3.552774D-01 Symmetry=a1 10467 MO Center= -4.6D-16, 1.7D-16, -4.8D-01, r^2= 2.9D+00 10468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10469 ----- ------------ --------------- ----- ------------ --------------- 10470 14 1.410014 1 N pz 11 -1.025359 1 N pz 10471 3 0.564303 1 N s 5 -0.444577 1 N s 10472 4 -0.367859 1 N s 21 0.367667 1 N dxx 10473 24 0.367667 1 N dyy 26 0.339252 1 N dzz 10474 38 -0.304955 2 H s 44 -0.304955 3 H s 10475 10476 Vector 12 Occ=0.000000D+00 E= 4.655627D-01 Symmetry=a1 10477 MO Center= -4.9D-16, -3.7D-15, 4.8D-01, r^2= 3.8D+00 10478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10479 ----- ------------ --------------- ----- ------------ --------------- 10480 5 5.373063 1 N s 3 -1.511807 1 N s 10481 39 -1.466028 2 H s 45 -1.466028 3 H s 10482 51 -1.466028 4 H s 14 1.005103 1 N pz 10483 21 -1.008220 1 N dxx 24 -1.008220 1 N dyy 10484 26 -0.997696 1 N dzz 11 -0.714357 1 N pz 10485 10486 Vector 13 Occ=0.000000D+00 E= 5.175601D-01 Symmetry=a1 10487 MO Center= 1.0D-15, -1.7D-15, 3.2D-01, r^2= 2.4D+00 10488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10489 ----- ------------ --------------- ----- ------------ --------------- 10490 5 5.114497 1 N s 38 -1.442753 2 H s 10491 44 -1.442753 3 H s 50 -1.442753 4 H s 10492 4 1.086424 1 N s 14 1.044155 1 N pz 10493 3 -0.849095 1 N s 39 -0.620958 2 H s 10494 45 -0.620958 3 H s 51 -0.620958 4 H s 10495 10496 Vector 14 Occ=0.000000D+00 E= 5.347108D-01 Symmetry=e 10497 MO Center= 6.5D-02, -3.6D-01, 1.8D-01, r^2= 3.4D+00 10498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10499 ----- ------------ --------------- ----- ------------ --------------- 10500 51 2.439072 4 H s 13 2.025277 1 N py 10501 10 -1.581255 1 N py 45 -1.305052 3 H s 10502 39 -1.134020 2 H s 50 -0.977528 4 H s 10503 12 -0.631515 1 N px 44 0.523037 3 H s 10504 9 0.493061 1 N px 38 0.454491 2 H s 10505 10506 Vector 15 Occ=0.000000D+00 E= 5.347108D-01 Symmetry=e 10507 MO Center= -6.5D-02, 3.6D-01, 1.8D-01, r^2= 3.4D+00 10508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10509 ----- ------------ --------------- ----- ------------ --------------- 10510 39 -2.161671 2 H s 45 2.062926 3 H s 10511 12 2.025277 1 N px 9 -1.581255 1 N px 10512 38 0.866352 2 H s 44 -0.826777 3 H s 10513 13 0.631515 1 N py 10 -0.493061 1 N py 10514 6 -0.280617 1 N px 32 0.218998 1 N fxzz 10515 10516 Vector 16 Occ=0.000000D+00 E= 9.323872D-01 Symmetry=e 10517 MO Center= -1.3D-02, 5.9D-03, -2.4D-02, r^2= 1.1D+00 10518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10519 ----- ------------ --------------- ----- ------------ --------------- 10520 23 0.969483 1 N dxz 22 -0.521738 1 N dxy 10521 21 0.372594 1 N dxx 24 -0.372594 1 N dyy 10522 44 -0.193423 3 H s 12 -0.176850 1 N px 10523 25 -0.170990 1 N dyz 48 -0.146417 3 H pz 10524 52 0.132858 4 H px 41 -0.123636 2 H py 10525 10526 Vector 17 Occ=0.000000D+00 E= 9.323872D-01 Symmetry=e 10527 MO Center= 1.3D-02, -5.9D-03, -2.4D-02, r^2= 1.1D+00 10528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10529 ----- ------------ --------------- ----- ------------ --------------- 10530 25 0.969483 1 N dyz 22 -0.745189 1 N dxy 10531 21 -0.260869 1 N dxx 24 0.260869 1 N dyy 10532 13 -0.176850 1 N py 50 -0.175966 4 H s 10533 23 0.170990 1 N dxz 38 0.159052 2 H s 10534 47 0.153341 3 H py 54 -0.133202 4 H pz 10535 10536 Vector 18 Occ=0.000000D+00 E= 1.170446D+00 Symmetry=a1 10537 MO Center= -7.7D-17, -2.4D-15, -4.7D-03, r^2= 1.5D+00 10538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10539 ----- ------------ --------------- ----- ------------ --------------- 10540 5 2.854138 1 N s 38 -1.204194 2 H s 10541 44 -1.204194 3 H s 50 -1.204194 4 H s 10542 26 -1.128435 1 N dzz 14 0.897315 1 N pz 10543 4 0.501644 1 N s 21 0.477355 1 N dxx 10544 24 0.477355 1 N dyy 39 -0.308626 2 H s 10545 10546 Vector 19 Occ=0.000000D+00 E= 1.273633D+00 Symmetry=e 10547 MO Center= -3.9D-02, -6.1D-02, -4.7D-02, r^2= 2.2D+00 10548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10549 ----- ------------ --------------- ----- ------------ --------------- 10550 50 2.579740 4 H s 44 -2.268156 3 H s 10551 25 1.525145 1 N dyz 23 -1.219593 1 N dxz 10552 21 1.134061 1 N dxx 24 -1.134061 1 N dyy 10553 10 0.969423 1 N py 13 0.793522 1 N py 10554 9 -0.775207 1 N px 12 -0.634546 1 N px 10555 10556 Vector 20 Occ=0.000000D+00 E= 1.273633D+00 Symmetry=e 10557 MO Center= 3.9D-02, 6.1D-02, -4.7D-02, r^2= 2.2D+00 10558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10559 ----- ------------ --------------- ----- ------------ --------------- 10560 38 2.798934 2 H s 22 -2.268121 1 N dxy 10561 44 -1.669307 3 H s 23 -1.525145 1 N dxz 10562 25 -1.219593 1 N dyz 50 -1.129627 4 H s 10563 9 -0.969423 1 N px 12 -0.793522 1 N px 10564 10 -0.775207 1 N py 13 -0.634546 1 N py 10565 10566 Vector 21 Occ=0.000000D+00 E= 1.635302D+00 Symmetry=a1 10567 MO Center= -3.1D-15, -9.5D-15, -3.5D-03, r^2= 1.9D+00 10568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10569 ----- ------------ --------------- ----- ------------ --------------- 10570 11 3.035734 1 N pz 21 1.250538 1 N dxx 10571 24 1.250538 1 N dyy 38 -1.183655 2 H s 10572 44 -1.183655 3 H s 50 -1.183655 4 H s 10573 5 -1.130353 1 N s 8 -0.987984 1 N pz 10574 3 0.876583 1 N s 14 -0.862165 1 N pz 10575 10576 Vector 22 Occ=0.000000D+00 E= 1.642109D+00 Symmetry=a2 10577 MO Center= 5.4D-17, -9.6D-17, 2.7D-01, r^2= 1.4D+00 10578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10579 ----- ------------ --------------- ----- ------------ --------------- 10580 47 0.593993 3 H py 52 -0.593993 4 H px 10581 40 0.434833 2 H px 41 -0.434833 2 H py 10582 46 0.159160 3 H px 53 -0.159160 4 H py 10583 10584 Vector 23 Occ=0.000000D+00 E= 1.663396D+00 Symmetry=a1 10585 MO Center= 2.6D-17, -1.9D-15, -3.3D-01, r^2= 2.1D+00 10586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10587 ----- ------------ --------------- ----- ------------ --------------- 10588 4 8.472800 1 N s 3 -4.393581 1 N s 10589 21 -3.834552 1 N dxx 24 -3.834552 1 N dyy 10590 26 -3.786641 1 N dzz 5 3.366925 1 N s 10591 38 0.896279 2 H s 44 0.896279 3 H s 10592 50 0.896279 4 H s 39 -0.741806 2 H s 10593 10594 Vector 24 Occ=0.000000D+00 E= 1.693228D+00 Symmetry=e 10595 MO Center= 1.5D-01, 5.2D-02, 1.6D-01, r^2= 1.8D+00 10596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10597 ----- ------------ --------------- ----- ------------ --------------- 10598 10 2.596986 1 N py 9 1.629747 1 N px 10599 38 -1.374461 2 H s 39 1.274998 2 H s 10600 13 -1.174398 1 N py 50 0.959621 4 H s 10601 51 -0.890178 4 H s 22 0.744626 1 N dxy 10602 12 -0.736997 1 N px 7 -0.729890 1 N py 10603 10604 Vector 25 Occ=0.000000D+00 E= 1.693228D+00 Symmetry=e 10605 MO Center= -1.5D-01, -5.2D-02, 1.6D-01, r^2= 1.8D+00 10606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10607 ----- ------------ --------------- ----- ------------ --------------- 10608 9 2.596986 1 N px 10 -1.629747 1 N py 10609 44 1.347582 3 H s 45 -1.250065 3 H s 10610 12 -1.174398 1 N px 50 -1.033053 4 H s 10611 51 0.958297 4 H s 13 0.736997 1 N py 10612 6 -0.729890 1 N px 23 0.654558 1 N dxz 10613 10614 Vector 26 Occ=0.000000D+00 E= 1.864095D+00 Symmetry=e 10615 MO Center= 2.2D-01, -2.5D-02, -3.8D-02, r^2= 1.6D+00 10616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10617 ----- ------------ --------------- ----- ------------ --------------- 10618 10 2.645128 1 N py 38 -0.939327 2 H s 10619 9 0.920675 1 N px 13 -0.860710 1 N py 10620 39 0.860697 2 H s 50 0.863070 4 H s 10621 51 -0.790823 4 H s 7 -0.696342 1 N py 10622 42 0.630782 2 H pz 28 -0.596969 1 N fxxy 10623 10624 Vector 27 Occ=0.000000D+00 E= 1.864095D+00 Symmetry=e 10625 MO Center= -2.2D-01, 2.5D-02, -3.8D-02, r^2= 1.6D+00 10626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10627 ----- ------------ --------------- ----- ------------ --------------- 10628 9 2.645128 1 N px 44 1.040615 3 H s 10629 45 -0.953506 3 H s 10 -0.920675 1 N py 10630 12 -0.860710 1 N px 6 -0.696342 1 N px 10631 48 -0.698799 3 H pz 27 -0.596969 1 N fxxx 10632 30 -0.596969 1 N fxyy 32 -0.599939 1 N fxzz 10633 10634 Vector 28 Occ=0.000000D+00 E= 2.144689D+00 Symmetry=a1 10635 MO Center= 2.7D-14, 3.7D-14, 3.4D-01, r^2= 1.7D+00 10636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10637 ----- ------------ --------------- ----- ------------ --------------- 10638 4 10.309159 1 N s 3 -4.431607 1 N s 10639 5 3.329486 1 N s 26 -3.158563 1 N dzz 10640 21 -2.586274 1 N dxx 24 -2.586274 1 N dyy 10641 38 -1.850577 2 H s 44 -1.850577 3 H s 10642 50 -1.850577 4 H s 14 1.005866 1 N pz 10643 10644 Vector 29 Occ=0.000000D+00 E= 2.258663D+00 Symmetry=a1 10645 MO Center= 1.8D-15, 1.5D-15, 3.3D-01, r^2= 1.4D+00 10646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10647 ----- ------------ --------------- ----- ------------ --------------- 10648 11 1.430962 1 N pz 4 1.262460 1 N s 10649 5 1.147562 1 N s 21 -0.817208 1 N dxx 10650 24 -0.817208 1 N dyy 42 -0.714292 2 H pz 10651 48 -0.714292 3 H pz 54 -0.714292 4 H pz 10652 3 -0.627269 1 N s 38 -0.566239 2 H s 10653 10654 Vector 30 Occ=0.000000D+00 E= 2.362730D+00 Symmetry=e 10655 MO Center= 2.9D-03, 2.7D-01, 1.0D-01, r^2= 1.6D+00 10656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10657 ----- ------------ --------------- ----- ------------ --------------- 10658 38 1.819338 2 H s 44 -1.552460 3 H s 10659 31 -0.882022 1 N fxyz 41 -0.792689 2 H py 10660 23 -0.750932 1 N dxz 46 -0.699430 3 H px 10661 37 -0.657004 2 H s 43 0.560628 3 H s 10662 40 -0.537449 2 H px 9 -0.508861 1 N px 10663 10664 Vector 31 Occ=0.000000D+00 E= 2.362730D+00 Symmetry=e 10665 MO Center= -2.9D-03, -2.7D-01, 1.0D-01, r^2= 1.6D+00 10666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10667 ----- ------------ --------------- ----- ------------ --------------- 10668 50 1.946708 4 H s 44 -1.204478 3 H s 10669 53 0.988901 4 H py 25 0.750932 1 N dyz 10670 38 -0.742231 2 H s 49 -0.703001 4 H s 10671 46 -0.699170 3 H px 40 0.584146 2 H px 10672 10 0.508861 1 N py 29 0.441011 1 N fxxz 10673 10674 Vector 32 Occ=0.000000D+00 E= 2.389351D+00 Symmetry=e 10675 MO Center= 4.5D-02, 4.5D-02, 1.6D-01, r^2= 1.6D+00 10676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10677 ----- ------------ --------------- ----- ------------ --------------- 10678 21 1.054070 1 N dxx 24 -1.054070 1 N dyy 10679 44 -0.914784 3 H s 50 0.914767 4 H s 10680 40 -0.657238 2 H px 41 0.657224 2 H py 10681 48 0.641524 3 H pz 54 -0.641512 4 H pz 10682 47 0.587365 3 H py 52 -0.587388 4 H px 10683 10684 Vector 33 Occ=0.000000D+00 E= 2.389351D+00 Symmetry=e 10685 MO Center= -4.5D-02, -4.5D-02, 1.6D-01, r^2= 1.6D+00 10686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10687 ----- ------------ --------------- ----- ------------ --------------- 10688 22 2.108141 1 N dxy 38 -1.056292 2 H s 10689 42 0.740761 2 H pz 47 0.697572 3 H py 10690 52 0.697552 4 H px 44 0.528131 3 H s 10691 50 0.528161 4 H s 46 0.506708 3 H px 10692 53 0.506721 4 H py 23 -0.441126 1 N dxz 10693 10694 Vector 34 Occ=0.000000D+00 E= 3.047767D+00 Symmetry=a1 10695 MO Center= -2.8D-15, -3.8D-15, 2.5D-01, r^2= 1.7D+00 10696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10697 ----- ------------ --------------- ----- ------------ --------------- 10698 4 5.875525 1 N s 11 2.139740 1 N pz 10699 38 -2.119506 2 H s 44 -2.119506 3 H s 10700 50 -2.119506 4 H s 46 -1.310232 3 H px 10701 53 -1.310232 4 H py 3 -1.058398 1 N s 10702 40 0.959157 2 H px 41 0.959157 2 H py 10703 10704 Vector 35 Occ=0.000000D+00 E= 3.197048D+00 Symmetry=e 10705 MO Center= 1.1D-01, 1.5D-01, 2.0D-01, r^2= 1.4D+00 10706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10707 ----- ------------ --------------- ----- ------------ --------------- 10708 9 3.125336 1 N px 10 2.777568 1 N py 10709 38 -2.607183 2 H s 22 2.064951 1 N dxy 10710 23 1.891027 1 N dxz 25 1.680606 1 N dyz 10711 44 1.436614 3 H s 50 1.170569 4 H s 10712 41 1.041629 2 H py 40 0.999156 2 H px 10713 10714 Vector 36 Occ=0.000000D+00 E= 3.197048D+00 Symmetry=e 10715 MO Center= -1.1D-01, -1.5D-01, 2.0D-01, r^2= 1.4D+00 10716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10717 ----- ------------ --------------- ----- ------------ --------------- 10718 10 3.125336 1 N py 9 -2.777568 1 N px 10719 50 2.334687 4 H s 44 -2.181086 3 H s 10720 25 1.891027 1 N dyz 23 -1.680606 1 N dxz 10721 53 1.307435 4 H py 46 -1.238779 3 H px 10722 21 1.032475 1 N dxx 24 -1.032475 1 N dyy 10723 10724 Vector 37 Occ=0.000000D+00 E= 4.078098D+00 Symmetry=a1 10725 MO Center= 2.3D-16, 6.8D-16, -1.6D-01, r^2= 6.5D-01 10726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10727 ----- ------------ --------------- ----- ------------ --------------- 10728 29 1.370598 1 N fxxz 34 1.370598 1 N fyyz 10729 28 -0.913835 1 N fxxy 30 -0.913835 1 N fxyy 10730 36 -0.774238 1 N fzzz 11 0.363746 1 N pz 10731 5 0.342683 1 N s 38 -0.318263 2 H s 10732 44 -0.318263 3 H s 50 -0.318263 4 H s 10733 10734 Vector 38 Occ=0.000000D+00 E= 4.324963D+00 Symmetry=e 10735 MO Center= -4.0D-02, 3.3D-02, -2.1D-02, r^2= 6.3D-01 10736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10737 ----- ------------ --------------- ----- ------------ --------------- 10738 32 2.347061 1 N fxzz 17 0.838546 1 N dxz 10739 9 -0.712962 1 N px 27 -0.564928 1 N fxxx 10740 30 -0.564928 1 N fxyy 23 -0.543069 1 N dxz 10741 31 0.513434 1 N fxyz 44 -0.482901 3 H s 10742 48 0.419417 3 H pz 38 0.333299 2 H s 10743 10744 Vector 39 Occ=0.000000D+00 E= 4.324963D+00 Symmetry=e 10745 MO Center= 4.0D-02, -3.3D-02, -2.1D-02, r^2= 6.3D-01 10746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10747 ----- ------------ --------------- ----- ------------ --------------- 10748 35 2.347061 1 N fyzz 19 0.838546 1 N dyz 10749 10 -0.712962 1 N py 28 -0.564928 1 N fxxy 10750 31 0.562537 1 N fxyz 33 -0.564928 1 N fyyy 10751 25 -0.543069 1 N dyz 50 -0.471233 4 H s 10752 54 0.409283 4 H pz 38 0.365175 2 H s 10753 10754 Vector 40 Occ=0.000000D+00 E= 4.454826D+00 Symmetry=a2 10755 MO Center= 4.3D-16, -6.9D-16, -9.7D-02, r^2= 7.0D-01 10756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10757 ----- ------------ --------------- ----- ------------ --------------- 10758 28 1.930237 1 N fxxy 30 -1.930237 1 N fxyy 10759 27 0.643412 1 N fxxx 33 -0.643412 1 N fyyy 10760 47 -0.332788 3 H py 52 0.332788 4 H px 10761 40 -0.243618 2 H px 41 0.243618 2 H py 10762 46 -0.089170 3 H px 53 0.089170 4 H py 10763 10764 Vector 41 Occ=0.000000D+00 E= 4.484990D+00 Symmetry=a1 10765 MO Center= 4.3D-16, -2.3D-15, 9.8D-03, r^2= 8.2D-01 10766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10767 ----- ------------ --------------- ----- ------------ --------------- 10768 4 5.016716 1 N s 11 -2.887488 1 N pz 10769 3 -2.697001 1 N s 36 2.197574 1 N fzzz 10770 29 1.738881 1 N fxxz 34 1.738881 1 N fyyz 10771 26 -1.700057 1 N dzz 21 -1.403384 1 N dxx 10772 24 -1.403384 1 N dyy 5 0.772394 1 N s 10773 10774 Vector 42 Occ=0.000000D+00 E= 4.533911D+00 Symmetry=e 10775 MO Center= 5.1D-02, -3.8D-02, -8.6D-02, r^2= 8.8D-01 10776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10777 ----- ------------ --------------- ----- ------------ --------------- 10778 9 3.607057 1 N px 27 -2.006462 1 N fxxx 10779 30 -2.006462 1 N fxyy 32 -1.962879 1 N fxzz 10780 12 -1.073651 1 N px 45 -0.767203 3 H s 10781 31 0.730858 1 N fxyz 44 0.647072 3 H s 10782 16 0.555170 1 N dxy 23 0.510668 1 N dxz 10783 10784 Vector 43 Occ=0.000000D+00 E= 4.533911D+00 Symmetry=e 10785 MO Center= -5.1D-02, 3.8D-02, -8.6D-02, r^2= 8.8D-01 10786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10787 ----- ------------ --------------- ----- ------------ --------------- 10788 10 3.607057 1 N py 28 -2.006462 1 N fxxy 10789 33 -2.006462 1 N fyyy 35 -1.962879 1 N fyzz 10790 13 -1.073651 1 N py 31 0.842036 1 N fxyz 10791 51 -0.738682 4 H s 16 0.639622 1 N dxy 10792 50 0.623017 4 H s 39 0.590152 2 H s 10793 10794 Vector 44 Occ=0.000000D+00 E= 4.605290D+00 Symmetry=a1 10795 MO Center= -2.2D-14, 3.3D-14, -2.8D-01, r^2= 7.9D-01 10796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10797 ----- ------------ --------------- ----- ------------ --------------- 10798 4 30.050609 1 N s 3 -15.775540 1 N s 10799 26 -8.584320 1 N dzz 21 -7.936386 1 N dxx 10800 24 -7.936386 1 N dyy 5 1.130632 1 N s 10801 15 -0.890046 1 N dxx 18 -0.890046 1 N dyy 10802 29 -0.562454 1 N fxxz 34 -0.562454 1 N fyyz 10803 10804 Vector 45 Occ=0.000000D+00 E= 4.639709D+00 Symmetry=e 10805 MO Center= -2.5D-03, 1.3D-04, -2.2D-01, r^2= 5.5D-01 10806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10807 ----- ------------ --------------- ----- ------------ --------------- 10808 35 1.691210 1 N fyzz 19 -1.430965 1 N dyz 10809 25 1.180135 1 N dyz 16 0.843636 1 N dxy 10810 22 -0.719891 1 N dxy 10 -0.702388 1 N py 10811 32 0.648177 1 N fxzz 17 -0.548435 1 N dxz 10812 23 0.452301 1 N dxz 31 0.437395 1 N fxyz 10813 10814 Vector 46 Occ=0.000000D+00 E= 4.639709D+00 Symmetry=e 10815 MO Center= 2.5D-03, -1.3D-04, -2.2D-01, r^2= 5.5D-01 10816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10817 ----- ------------ --------------- ----- ------------ --------------- 10818 32 1.691210 1 N fxzz 17 -1.430965 1 N dxz 10819 23 1.180135 1 N dxz 9 -0.702388 1 N px 10820 35 -0.648177 1 N fyzz 19 0.548435 1 N dyz 10821 25 -0.452301 1 N dyz 15 -0.421818 1 N dxx 10822 18 0.421818 1 N dyy 16 0.376141 1 N dxy 10823 10824 Vector 47 Occ=0.000000D+00 E= 4.699773D+00 Symmetry=a1 10825 MO Center= -4.8D-15, 4.0D-15, -8.8D-02, r^2= 7.1D-01 10826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10827 ----- ------------ --------------- ----- ------------ --------------- 10828 4 26.907947 1 N s 3 -13.852246 1 N s 10829 21 -7.388858 1 N dxx 24 -7.388858 1 N dyy 10830 26 -6.520604 1 N dzz 20 -1.305889 1 N dzz 10831 28 -0.525180 1 N fxxy 30 -0.525180 1 N fxyy 10832 36 0.334002 1 N fzzz 5 0.247524 1 N s 10833 10834 Vector 48 Occ=0.000000D+00 E= 4.958049D+00 Symmetry=e 10835 MO Center= -1.9D-02, -1.4D-02, -1.2D-01, r^2= 6.0D-01 10836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10837 ----- ------------ --------------- ----- ------------ --------------- 10838 29 0.899036 1 N fxxz 34 -0.899036 1 N fyyz 10839 15 -0.821493 1 N dxx 18 0.821493 1 N dyy 10840 9 -0.811475 1 N px 17 0.814414 1 N dxz 10841 21 0.732618 1 N dxx 24 -0.732618 1 N dyy 10842 10 0.705184 1 N py 19 -0.707738 1 N dyz 10843 10844 Vector 49 Occ=0.000000D+00 E= 4.958049D+00 Symmetry=e 10845 MO Center= 1.9D-02, 1.4D-02, -1.2D-01, r^2= 6.0D-01 10846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10847 ----- ------------ --------------- ----- ------------ --------------- 10848 31 -1.798073 1 N fxyz 16 1.642986 1 N dxy 10849 22 -1.465237 1 N dxy 10 -0.811475 1 N py 10850 19 0.814414 1 N dyz 9 -0.705184 1 N px 10851 17 0.707738 1 N dxz 25 -0.612543 1 N dyz 10852 35 0.573958 1 N fyzz 28 0.540303 1 N fxxy 10853 10854 Vector 50 Occ=0.000000D+00 E= 5.485656D+00 Symmetry=e 10855 MO Center= -8.8D-02, -1.6D-01, 3.4D-02, r^2= 9.0D-01 10856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10857 ----- ------------ --------------- ----- ------------ --------------- 10858 29 2.105470 1 N fxxz 34 -2.105470 1 N fyyz 10859 50 1.739741 4 H s 10 1.691416 1 N py 10860 44 -1.466337 3 H s 25 1.386093 1 N dyz 10861 21 1.285290 1 N dxx 24 -1.285290 1 N dyy 10862 9 -1.256063 1 N px 49 1.200912 4 H s 10863 10864 Vector 51 Occ=0.000000D+00 E= 5.485656D+00 Symmetry=e 10865 MO Center= 8.8D-02, 1.6D-01, 3.4D-02, r^2= 9.0D-01 10866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10867 ----- ------------ --------------- ----- ------------ --------------- 10868 31 4.210940 1 N fxyz 22 2.570579 1 N dxy 10869 38 -1.851030 2 H s 9 1.691416 1 N px 10870 23 1.386093 1 N dxz 37 -1.277732 2 H s 10871 10 1.256063 1 N py 44 1.162290 3 H s 10872 25 1.029326 1 N dyz 40 0.923794 2 H px 10873 10874 Vector 52 Occ=0.000000D+00 E= 5.886096D+00 Symmetry=a1 10875 MO Center= 8.0D-15, -5.8D-15, -7.8D-03, r^2= 9.1D-01 10876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10877 ----- ------------ --------------- ----- ------------ --------------- 10878 4 16.487683 1 N s 3 -7.321377 1 N s 10879 26 -3.666560 1 N dzz 21 -2.531798 1 N dxx 10880 24 -2.531798 1 N dyy 28 2.019535 1 N fxxy 10881 30 2.019535 1 N fxyy 29 1.475148 1 N fxxz 10882 34 1.475148 1 N fyyz 38 -1.326085 2 H s 10883 10884 Vector 53 Occ=0.000000D+00 E= 1.190543D+01 Symmetry=a1 10885 MO Center= 2.4D-15, 8.2D-16, -1.2D-01, r^2= 4.2D-01 10886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10887 ----- ------------ --------------- ----- ------------ --------------- 10888 4 19.864091 1 N s 26 -5.520280 1 N dzz 10889 21 -5.379223 1 N dxx 24 -5.379223 1 N dyy 10890 20 -3.232486 1 N dzz 15 -3.206178 1 N dxx 10891 18 -3.206178 1 N dyy 3 -2.762654 1 N s 10892 2 -1.758525 1 N s 5 0.693824 1 N s 10893 10894 Vector 54 Occ=0.000000D+00 E= 5.166723D+01 Symmetry=a1 10895 MO Center= -1.8D-16, -2.0D-16, -1.2D-01, r^2= 1.0D-01 10896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10897 ----- ------------ --------------- ----- ------------ --------------- 10898 3 8.635135 1 N s 2 -3.995795 1 N s 10899 15 -2.599731 1 N dxx 18 -2.599731 1 N dyy 10900 20 -2.605405 1 N dzz 4 -1.832768 1 N s 10901 1 1.688000 1 N s 5 0.886069 1 N s 10902 39 -0.130579 2 H s 45 -0.130579 3 H s 10903 10904 10905 center of mass 10906 -------------- 10907 x = -0.00000000 y = -0.00000000 z = -0.08793827 10908 10909 moments of inertia (a.u.) 10910 ------------------ 10911 6.014242793971 0.000000000000 0.000000000000 10912 0.000000000000 6.014242793971 0.000000000000 10913 0.000000000000 0.000000000000 9.462566422454 10914 10915 Multipole analysis of the density 10916 --------------------------------- 10917 10918 L x y z total alpha beta nuclear 10919 - - - - ----- ----- ---- ------- 10920 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 10921 10922 1 1 0 0 -0.000000 0.000000 0.000000 -0.000000 10923 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 10924 1 0 0 1 0.673698 0.336849 0.336849 -0.000000 10925 10926 2 2 0 0 -4.615580 -4.655064 -4.655064 4.694548 10927 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 10928 2 1 0 1 0.000000 0.000000 0.000000 -0.000000 10929 2 0 2 0 -4.615580 -4.655064 -4.655064 4.694548 10930 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 10931 2 0 0 2 -6.846959 -3.965230 -3.965230 1.083501 10932 10933 10934 General Information 10935 ------------------- 10936 SCF calculation type: DFT 10937 Wavefunction type: closed shell. 10938 No. of atoms : 4 10939 No. of electrons : 10 10940 Alpha electrons : 5 10941 Beta electrons : 5 10942 Charge : 0 10943 Spin multiplicity: 1 10944 Use of symmetry is: on ; symmetry adaption is: on 10945 Maximum number of iterations: 99 10946 This is a Direct SCF calculation. 10947 AO basis - number of functions: 54 10948 number of shells: 23 10949 Convergence on energy requested: 1.00D-07 10950 Convergence on density requested: 1.00D-05 10951 Convergence on gradient requested: 5.00D-04 10952 10953 XC Information 10954 -------------- 10955 CAM-S12h Method XC Functional 10956 Hartree-Fock (Exact) Exchange 1.000 10957 CAM-S12h(GGA-part) Exchange Functional 1.000 10958 Perdew 1991 LDA Correlation Functional 1.000 local 10959 PerdewBurkeErnz. Correlation Functional 1.000 non-local 10960 10961 Range-Separation Parameters 10962 --------------------------- 10963 Alpha : 0.25 10964 Beta : 0.11 10965 Gamma : 0.49 10966 Short-Range HF : F 10967 10968 Grid Information 10969 ---------------- 10970 Grid used for XC integration: fine 10971 Radial quadrature: Mura-Knowles 10972 Angular quadrature: Lebedev. 10973 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10974 --- ---------- --------- --------- --------- 10975 N 0.65 70 8.0 590 10976 H 0.35 60 10.0 590 10977 Grid pruning is: on 10978 Number of quadrature shells: 130 10979 Spatial weights used: Erf1 10980 10981 Convergence Information 10982 ----------------------- 10983 Convergence aids based upon iterative change in 10984 total energy or number of iterations. 10985 Levelshifting, if invoked, occurs when the 10986 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10987 DIIS, if invoked, will attempt to extrapolate 10988 using up to (NFOCK): 10 stored Fock matrices. 10989 10990 Damping( 0%) Levelshifting(0.5) DIIS 10991 --------------- ------------------- --------------- 10992 dE on: start ASAP start 10993 dE off: 2 iters 99 iters 99 iters 10994 10995 10996 Screening Tolerance Information 10997 ------------------------------- 10998 Density screening/tol_rho: 1.00D-11 10999 AO Gaussian exp screening on grid/accAOfunc: 16 11000 CD Gaussian exp screening on grid/accCDfunc: 20 11001 XC Gaussian exp screening on grid/accXCfunc: 20 11002 Schwarz screening/accCoul: 1.00D-12 11003 11004 int_init: cando_txs set to always be F 11005 intd_init: cando_txs set to always be F 11006 11007 11008 NWChem DFT Gradient Module 11009 -------------------------- 11010 11011 11012 (CAM-)S12g/(CAM-)S12h gradients/frequencies 11013 11014 11015 11016 charge = 0.00 11017 wavefunction = closed shell 11018 11019 Rotation of axis 11020 Using symmetry 11021 int_init: cando_txs set to always be F 11022 intd_init: cando_txs set to always be F 11023 11024 11025 DFT ENERGY GRADIENTS 11026 11027 atom coordinates gradient 11028 x y z x y z 11029 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 -0.001894 11030 2 H 1.250939 1.250939 0.502809 0.000258 0.000258 0.000630 11031 3 H -1.708815 0.457876 0.502809 -0.000352 0.000094 0.000630 11032 4 H 0.457876 -1.708815 0.502809 0.000094 -0.000352 0.000630 11033 11034 ---------------------------------------- 11035 | Time | 1-e(secs) | 2-e(secs) | 11036 ---------------------------------------- 11037 | CPU | 0.00 | 0.90 | 11038 ---------------------------------------- 11039 | WALL | 0.00 | 0.91 | 11040 ---------------------------------------- 11041 11042 Task times cpu: 3.7s wall: 4.1s 11043 11044 11045 NWChem Input Module 11046 ------------------- 11047 11048 11049 11050 Scaling coordinates for geometry "geometry" by 1.889725989 11051 (inverse scale = 0.529177249) 11052 11053 C1 symmetry detected 11054 11055 ------ 11056 auto-z 11057 ------ 11058 autoz: The atoms group into disjoint clusters 11059 cluster 1: 1 2 3 11060 cluster 2: 4 5 6 7 11061 Connecting clusters 1 2 via atoms 2 4 r = 1.99 11062 autoz: regenerating connections with new bonds 11063 Looking for out-of-plane bends 11064 no constraints, skipping 0.0000000000000000 11065 no constraints, skipping 0.0000000000000000 11066 11067 11068 Geometry "geometry" -> " " 11069 --------------------------------- 11070 11071 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 11072 11073 No. Tag Charge X Y Z 11074 ---- ---------------- ---------- -------------- -------------- -------------- 11075 1 O 8.0000 0.07478265 -1.57490848 0.00004430 11076 2 H 1.0000 0.00626427 -0.59669880 0.00075864 11077 3 H 1.0000 -0.84592226 -1.87245777 -0.00200952 11078 4 N 7.0000 0.00461194 1.39357523 -0.00024054 11079 5 H 1.0000 0.09842187 1.76789796 -0.94136081 11080 6 H 1.0000 -0.74885031 1.90972322 0.44794514 11081 7 H 1.0000 0.85954165 1.63577660 0.49599592 11082 11083 Atomic Mass 11084 ----------- 11085 11086 O 15.994910 11087 H 1.007825 11088 N 14.003070 11089 11090 11091 Effective nuclear repulsion energy (a.u.) 38.5635771345 11092 11093 Nuclear Dipole moment (a.u.) 11094 ---------------------------- 11095 X Y Z 11096 ---------------- ---------------- ---------------- 11097 0.0000000000 0.0000000000 0.0000000000 11098 11099 11100 11101 Z-matrix (autoz) 11102 -------- 11103 11104 Units are Angstrom for bonds and degrees for angles 11105 11106 Type Name I J K L M Value 11107 ----------- -------- ----- ----- ----- ----- ----- ---------- 11108 1 Stretch 1 2 0.98061 11109 2 Stretch 1 3 0.96759 11110 3 Stretch 2 4 1.99027 11111 4 Stretch 4 5 1.01717 11112 5 Stretch 4 6 1.01734 11113 6 Stretch 4 7 1.01775 11114 7 Bend 1 4 5 111.45758 11115 8 Bend 1 4 6 121.64589 11116 9 Bend 1 4 7 102.59233 11117 10 Bend 2 4 5 111.61658 11118 11 Bend 2 4 6 120.51361 11119 12 Bend 2 4 7 103.71160 11120 13 Bend 2 1 3 103.90290 11121 14 Bend 4 1 3 106.55537 11122 15 Bend 5 4 6 106.81049 11123 16 Bend 5 4 7 106.62341 11124 17 Bend 6 4 7 106.65414 11125 18 Torsion 3 1 4 5 -96.09527 11126 19 Torsion 3 1 4 6 31.29674 11127 20 Torsion 3 1 4 7 150.15363 11128 21 Torsion 1 3 2 4 179.85914 11129 22 Torsion 1 2 5 4 -169.71400 11130 23 Torsion 1 2 6 4 172.83573 11131 24 Torsion 1 2 7 4 175.54149 11132 11133 11134 XYZ format geometry 11135 ------------------- 11136 7 11137 geometry 11138 O 0.07478265 -1.57490848 0.00004430 11139 H 0.00626427 -0.59669880 0.00075864 11140 H -0.84592226 -1.87245777 -0.00200952 11141 N 0.00461194 1.39357523 -0.00024054 11142 H 0.09842187 1.76789796 -0.94136081 11143 H -0.74885031 1.90972322 0.44794514 11144 H 0.85954165 1.63577660 0.49599592 11145 11146 ============================================================================== 11147 internuclear distances 11148 ------------------------------------------------------------------------------ 11149 center one | center two | atomic units | angstroms 11150 ------------------------------------------------------------------------------ 11151 2 H | 1 O | 1.85308 | 0.98061 11152 3 H | 1 O | 1.82849 | 0.96759 11153 5 H | 4 N | 1.92216 | 1.01717 11154 6 H | 4 N | 1.92250 | 1.01734 11155 7 H | 4 N | 1.92327 | 1.01775 11156 ------------------------------------------------------------------------------ 11157 number of included internuclear distances: 5 11158 ============================================================================== 11159 11160 11161 11162 ============================================================================== 11163 internuclear angles 11164 ------------------------------------------------------------------------------ 11165 center 1 | center 2 | center 3 | degrees 11166 ------------------------------------------------------------------------------ 11167 2 H | 1 O | 3 H | 103.90 11168 5 H | 4 N | 6 H | 106.81 11169 5 H | 4 N | 7 H | 106.62 11170 6 H | 4 N | 7 H | 106.65 11171 ------------------------------------------------------------------------------ 11172 number of included internuclear angles: 4 11173 ============================================================================== 11174 11175 11176 11177 11178 NWChem DFT Module 11179 ----------------- 11180 11181 11182 (CAM-)S12g/(CAM-)S12h gradients/frequencies 11183 11184 11185 11186 11187 Summary of "ao basis" -> "ao basis" (cartesian) 11188 ------------------------------------------------------------------------------ 11189 Tag Description Shells Functions and Types 11190 ---------------- ------------------------------ ------ --------------------- 11191 O def2-tzvp 11 36 5s3p2d1f 11192 H def2-tzvp 4 6 3s1p 11193 N def2-tzvp 11 36 5s3p2d1f 11194 11195 11196 int_init: cando_txs set to always be F 11197 Caching 1-el integrals 11198 11199 General Information 11200 ------------------- 11201 SCF calculation type: DFT 11202 Wavefunction type: closed shell. 11203 No. of atoms : 7 11204 No. of electrons : 20 11205 Alpha electrons : 10 11206 Beta electrons : 10 11207 Charge : 0 11208 Spin multiplicity: 1 11209 Use of symmetry is: off; symmetry adaption is: off 11210 Maximum number of iterations: 99 11211 This is a Direct SCF calculation. 11212 AO basis - number of functions: 102 11213 number of shells: 42 11214 Convergence on energy requested: 1.00D-07 11215 Convergence on density requested: 1.00D-05 11216 Convergence on gradient requested: 5.00D-04 11217 11218 XC Information 11219 -------------- 11220 CAM-S12h Method XC Functional 11221 Hartree-Fock (Exact) Exchange 1.000 11222 CAM-S12h(GGA-part) Exchange Functional 1.000 11223 Perdew 1991 LDA Correlation Functional 1.000 local 11224 PerdewBurkeErnz. Correlation Functional 1.000 non-local 11225 11226 Range-Separation Parameters 11227 --------------------------- 11228 Alpha : 0.25 11229 Beta : 0.11 11230 Gamma : 0.49 11231 Short-Range HF : F 11232 11233 Grid Information 11234 ---------------- 11235 Grid used for XC integration: fine 11236 Radial quadrature: Mura-Knowles 11237 Angular quadrature: Lebedev. 11238 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11239 --- ---------- --------- --------- --------- 11240 O 0.60 70 12.0 590 11241 H 0.35 60 13.0 590 11242 N 0.65 70 12.0 590 11243 Grid pruning is: on 11244 Number of quadrature shells: 440 11245 Spatial weights used: Erf1 11246 11247 Convergence Information 11248 ----------------------- 11249 Convergence aids based upon iterative change in 11250 total energy or number of iterations. 11251 Levelshifting, if invoked, occurs when the 11252 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11253 DIIS, if invoked, will attempt to extrapolate 11254 using up to (NFOCK): 10 stored Fock matrices. 11255 11256 Damping( 0%) Levelshifting(0.5) DIIS 11257 --------------- ------------------- --------------- 11258 dE on: start ASAP start 11259 dE off: 2 iters 99 iters 99 iters 11260 11261 11262 Screening Tolerance Information 11263 ------------------------------- 11264 Density screening/tol_rho: 1.00D-11 11265 AO Gaussian exp screening on grid/accAOfunc: 16 11266 CD Gaussian exp screening on grid/accCDfunc: 20 11267 XC Gaussian exp screening on grid/accXCfunc: 20 11268 Schwarz screening/accCoul: 1.00D-12 11269 11270 Dispersion Parameters 11271 --------------------- 11272 11273 DFT-D3 Model 11274 s8 scale factor : 1.000000000000 11275 sr6 scale factor : 0.379999390000 11276 sr8 scale factor : 1.080341830000 11277 vdW contrib : 1.000000000000 11278 11279 11280 DFT-D3 Model 11281 s8 scale factor : -0.001026519311 11282 sr6 scale factor : 11283 11284 !! nbf/nmo/basis-name mismatch 11285 nbf= 102 nbf_file= 54 11286 nmo= 102 nmo_file= 54 11287 basis="ao basis" basis_file="ao basis" 11288 11289 Either an incorrect movecs file was specified, or linear dependence has changed, 11290 or the basis name was changed. 11291 11292 Loading old vectors from job with title : 11293 11294(CAM-)S12g/(CAM-)S12h gradients/frequencies 11295 11296 11297 Load of old vectors failed. Forcing atomic density guess 11298 11299 11300 Superposition of Atomic Density Guess 11301 ------------------------------------- 11302 11303 Sum of atomic energies: -131.59490507 11304 11305 Non-variational initial energy 11306 ------------------------------ 11307 11308 Total energy = -132.177091 11309 1-e energy = -254.866382 11310 2-e energy = 84.125714 11311 HOMO = -0.390060 11312 LUMO = 0.044432 11313 11314 Time after variat. SCF: 183.1 11315 Time prior to 1st pass: 183.1 11316 11317 Grid_pts file = ./dft_s12gh_dat.gridpts.0 11318 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11319 Max. records in memory = 48 Max. recs in file = 506625431 11320 11321 Grid integrated density: 19.999999864337 11322 Requested integration accuracy: 0.10E-13 11323 11324 Memory utilization after 1st SCF pass: 11325 Heap Space remaining (MW): 124.73 124727484 11326 Stack Space remaining (MW): 208.70 208703820 11327 11328 convergence iter energy DeltaE RMS-Dens Diis-err time 11329 ---------------- ----- ----------------- --------- --------- --------- ------ 11330 d= 0,ls=0.0,diis 1 -132.9782924142 -1.72D+02 7.10D-03 8.53D-01 188.9 11331 Grid integrated density: 19.999999818319 11332 Requested integration accuracy: 0.10E-13 11333 d= 0,ls=0.0,diis 2 -132.9818892607 -3.60D-03 3.54D-03 6.43D-01 194.6 11334 Grid integrated density: 19.999999857984 11335 Requested integration accuracy: 0.10E-13 11336 d= 0,ls=0.0,diis 3 -133.0331196473 -5.12D-02 7.59D-04 5.10D-02 200.2 11337 Grid integrated density: 19.999999848445 11338 Requested integration accuracy: 0.10E-13 11339 d= 0,ls=0.0,diis 4 -133.0371005263 -3.98D-03 1.64D-04 1.07D-03 206.0 11340 Grid integrated density: 19.999999849351 11341 Requested integration accuracy: 0.10E-13 11342 d= 0,ls=0.0,diis 5 -133.0371816326 -8.11D-05 5.20D-05 2.04D-04 211.6 11343 Grid integrated density: 19.999999849178 11344 Requested integration accuracy: 0.10E-13 11345 d= 0,ls=0.0,diis 6 -133.0372014027 -1.98D-05 5.86D-06 6.12D-07 217.3 11346 Grid integrated density: 19.999999849191 11347 Requested integration accuracy: 0.10E-13 11348 d= 0,ls=0.0,diis 7 -133.0372014791 -7.65D-08 1.45D-06 3.31D-08 223.1 11349 11350 11351 Total DFT energy = -133.037201479109 11352 One electron energy = -257.779150889915 11353 Coulomb energy = 103.531828248037 11354 Exchange-Corr. energy = -17.352429452435 11355 Nuclear repulsion energy = 38.563577134515 11356 11357 Dispersion correction = -0.001026519311 11358 11359 Numeric. integr. density = 19.999999849191 11360 11361 Total iterative time = 39.9s 11362 11363 11364 11365 DFT Final Molecular Orbital Analysis 11366 ------------------------------------ 11367 11368 Vector 1 Occ=2.000000D+00 E=-1.920587D+01 11369 MO Center= 7.5D-02, -1.6D+00, 4.4D-05, r^2= 1.5D-02 11370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11371 ----- ------------ --------------- ----- ------------ --------------- 11372 2 0.635835 1 O s 1 0.436595 1 O s 11373 4 -0.087285 1 O s 3 0.076892 1 O s 11374 11375 Vector 2 Occ=2.000000D+00 E=-1.442946D+01 11376 MO Center= 4.6D-03, 1.4D+00, -2.4D-04, r^2= 2.0D-02 11377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11378 ----- ------------ --------------- ----- ------------ --------------- 11379 50 0.622096 4 N s 49 0.449998 4 N s 11380 52 -0.093275 4 N s 51 0.082975 4 N s 11381 11382 Vector 3 Occ=2.000000D+00 E=-1.024716D+00 11383 MO Center= -9.0D-02, -1.5D+00, -1.7D-04, r^2= 5.2D-01 11384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11385 ----- ------------ --------------- ----- ------------ --------------- 11386 4 0.500774 1 O s 3 0.284263 1 O s 11387 2 -0.224024 1 O s 5 0.158155 1 O s 11388 1 -0.097437 1 O s 43 0.094594 3 H s 11389 37 0.088431 2 H s 44 0.076973 3 H s 11390 38 0.069267 2 H s 6 -0.066905 1 O px 11391 11392 Vector 4 Occ=2.000000D+00 E=-9.321634D-01 11393 MO Center= 3.6D-02, 1.6D+00, 2.7D-04, r^2= 7.2D-01 11394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11395 ----- ------------ --------------- ----- ------------ --------------- 11396 52 0.473227 4 N s 51 0.257482 4 N s 11397 50 -0.207507 4 N s 53 0.122557 4 N s 11398 49 -0.094920 4 N s 85 0.089304 5 H s 11399 91 0.089397 6 H s 97 0.089128 7 H s 11400 98 0.084418 7 H s 86 0.083923 5 H s 11401 11402 Vector 5 Occ=2.000000D+00 E=-5.276364D-01 11403 MO Center= -7.2D-02, -4.3D-01, 5.7D-02, r^2= 2.8D+00 11404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11405 ----- ------------ --------------- ----- ------------ --------------- 11406 7 0.252012 1 O py 10 0.190782 1 O py 11407 54 0.185948 4 N px 6 0.172286 1 O px 11408 44 -0.155263 3 H s 38 0.144006 2 H s 11409 57 0.135385 4 N px 9 0.127350 1 O px 11410 92 -0.123433 6 H s 43 -0.119062 3 H s 11411 11412 Vector 6 Occ=2.000000D+00 E=-5.215941D-01 11413 MO Center= 9.4D-03, 1.5D+00, -1.8D-01, r^2= 1.0D+00 11414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11415 ----- ------------ --------------- ----- ------------ --------------- 11416 56 0.343582 4 N pz 59 0.250978 4 N pz 11417 86 -0.230950 5 H s 85 -0.171499 5 H s 11418 62 0.143077 4 N pz 92 0.131039 6 H s 11419 98 0.098065 7 H s 91 0.096153 6 H s 11420 97 0.072988 7 H s 87 -0.069205 5 H s 11421 11422 Vector 7 Occ=2.000000D+00 E=-5.186629D-01 11423 MO Center= 2.5D-02, 6.2D-01, 1.2D-01, r^2= 2.8D+00 11424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11425 ----- ------------ --------------- ----- ------------ --------------- 11426 54 0.284931 4 N px 57 0.208864 4 N px 11427 98 0.183443 7 H s 7 -0.175378 1 O py 11428 92 -0.148755 6 H s 97 0.137440 7 H s 11429 10 -0.133162 1 O py 60 0.119315 4 N px 11430 6 -0.118515 1 O px 91 -0.108014 6 H s 11431 11432 Vector 8 Occ=2.000000D+00 E=-3.947333D-01 11433 MO Center= 1.0D-01, -1.3D+00, 1.4D-04, r^2= 1.5D+00 11434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11435 ----- ------------ --------------- ----- ------------ --------------- 11436 6 0.328496 1 O px 9 0.249159 1 O px 11437 7 -0.196131 1 O py 5 0.193646 1 O s 11438 12 0.187263 1 O px 4 0.157045 1 O s 11439 10 -0.147737 1 O py 3 0.143586 1 O s 11440 44 -0.132618 3 H s 13 -0.131920 1 O py 11441 11442 Vector 9 Occ=2.000000D+00 E=-3.294993D-01 11443 MO Center= 3.6D-03, 8.6D-01, -5.6D-04, r^2= 1.9D+00 11444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11445 ----- ------------ --------------- ----- ------------ --------------- 11446 55 0.369670 4 N py 61 0.321740 4 N py 11447 58 0.311730 4 N py 7 0.161753 1 O py 11448 53 -0.157241 4 N s 52 -0.134914 4 N s 11449 51 -0.119499 4 N s 10 0.112990 1 O py 11450 13 0.097462 1 O py 6 -0.084332 1 O px 11451 11452 Vector 10 Occ=2.000000D+00 E=-3.102598D-01 11453 MO Center= 5.0D-02, -1.6D+00, 8.3D-05, r^2= 6.9D-01 11454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11455 ----- ------------ --------------- ----- ------------ --------------- 11456 8 0.468069 1 O pz 11 0.374170 1 O pz 11457 14 0.346210 1 O pz 23 -0.037820 1 O dxz 11458 86 0.026720 5 H s 48 0.026041 3 H pz 11459 11460 Vector 11 Occ=0.000000D+00 E= 2.665099D-02 11461 MO Center= -2.4D-02, 1.7D+00, 6.4D-03, r^2= 5.4D+00 11462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11463 ----- ------------ --------------- ----- ------------ --------------- 11464 53 2.199134 4 N s 93 -1.008521 6 H s 11465 87 -0.954106 5 H s 99 -0.919926 7 H s 11466 52 0.561624 4 N s 5 0.417521 1 O s 11467 39 -0.313690 2 H s 61 0.295490 4 N py 11468 45 -0.291176 3 H s 69 -0.232636 4 N dxx 11469 11470 Vector 12 Occ=0.000000D+00 E= 8.701416D-02 11471 MO Center= -1.0D+00, -1.6D+00, -2.1D-02, r^2= 4.5D+00 11472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11473 ----- ------------ --------------- ----- ------------ --------------- 11474 45 1.612277 3 H s 5 -1.118575 1 O s 11475 53 0.735316 4 N s 12 0.457468 1 O px 11476 4 -0.438983 1 O s 87 -0.412206 5 H s 11477 99 -0.364478 7 H s 93 -0.241868 6 H s 11478 21 0.176609 1 O dxx 6 0.169614 1 O px 11479 11480 Vector 13 Occ=0.000000D+00 E= 1.130890D-01 11481 MO Center= -6.0D-01, 2.1D+00, 7.4D-02, r^2= 4.4D+00 11482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11483 ----- ------------ --------------- ----- ------------ --------------- 11484 93 2.193432 6 H s 87 -1.459008 5 H s 11485 60 0.772503 4 N px 99 -0.708661 7 H s 11486 62 -0.642948 4 N pz 54 0.190276 4 N px 11487 61 -0.167013 4 N py 56 -0.159480 4 N pz 11488 92 -0.128424 6 H s 39 -0.102809 2 H s 11489 11490 Vector 14 Occ=0.000000D+00 E= 1.155776D-01 11491 MO Center= 8.2D-01, 1.8D+00, -5.5D-02, r^2= 4.3D+00 11492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11493 ----- ------------ --------------- ----- ------------ --------------- 11494 99 2.108809 7 H s 87 -1.666485 5 H s 11495 62 -0.777093 4 N pz 60 -0.628068 4 N px 11496 93 -0.421635 6 H s 56 -0.194357 4 N pz 11497 54 -0.157891 4 N px 61 0.122425 4 N py 11498 98 -0.122926 7 H s 86 0.099750 5 H s 11499 11500 Vector 15 Occ=0.000000D+00 E= 2.220559D-01 11501 MO Center= -2.4D-02, -5.5D-01, -3.2D-03, r^2= 4.4D+00 11502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11503 ----- ------------ --------------- ----- ------------ --------------- 11504 39 3.049496 2 H s 45 -1.404814 3 H s 11505 5 -0.857522 1 O s 13 -0.844001 1 O py 11506 61 0.577293 4 N py 99 -0.481545 7 H s 11507 87 -0.391738 5 H s 4 -0.281445 1 O s 11508 93 -0.281390 6 H s 12 -0.219190 1 O px 11509 11510 Vector 16 Occ=0.000000D+00 E= 2.849111D-01 11511 MO Center= -5.4D-02, 9.2D-01, -1.1D-01, r^2= 3.3D+00 11512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11513 ----- ------------ --------------- ----- ------------ --------------- 11514 60 1.526731 4 N px 92 1.304510 6 H s 11515 98 -0.932462 7 H s 44 0.462373 3 H s 11516 12 0.432980 1 O px 39 -0.430464 2 H s 11517 62 -0.426626 4 N pz 86 -0.421488 5 H s 11518 70 0.215864 4 N dxy 71 0.203027 4 N dxz 11519 11520 Vector 17 Occ=0.000000D+00 E= 2.888974D-01 11521 MO Center= -1.5D-01, 1.1D+00, 1.3D-01, r^2= 3.1D+00 11522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11523 ----- ------------ --------------- ----- ------------ --------------- 11524 62 1.588089 4 N pz 86 1.357491 5 H s 11525 98 -1.036298 7 H s 60 0.438546 4 N px 11526 92 -0.320551 6 H s 11 -0.233667 1 O pz 11527 14 0.223170 1 O pz 73 0.216169 4 N dyz 11528 69 0.135535 4 N dxx 87 0.126887 5 H s 11529 11530 Vector 18 Occ=0.000000D+00 E= 3.721997D-01 11531 MO Center= 1.0D-01, 1.7D+00, -1.1D-02, r^2= 3.5D+00 11532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11533 ----- ------------ --------------- ----- ------------ --------------- 11534 61 2.060237 4 N py 53 1.179728 4 N s 11535 38 1.072300 2 H s 92 -0.992909 6 H s 11536 39 0.953788 2 H s 86 -0.801344 5 H s 11537 58 -0.783369 4 N py 5 -0.707782 1 O s 11538 13 -0.626179 1 O py 98 -0.626641 7 H s 11539 11540 Vector 19 Occ=0.000000D+00 E= 3.976786D-01 11541 MO Center= 1.4D-01, -4.2D-01, 9.4D-03, r^2= 4.4D+00 11542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11543 ----- ------------ --------------- ----- ------------ --------------- 11544 53 2.854260 4 N s 39 -2.083027 2 H s 11545 38 1.179368 2 H s 51 -0.878261 4 N s 11546 44 -0.848249 3 H s 5 0.835570 1 O s 11547 45 0.660424 3 H s 93 -0.630875 6 H s 11548 69 -0.592661 4 N dxx 74 -0.594877 4 N dzz 11549 11550 Vector 20 Occ=0.000000D+00 E= 4.442600D-01 11551 MO Center= -5.6D-02, -4.1D-01, -2.4D-02, r^2= 7.1D+00 11552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11553 ----- ------------ --------------- ----- ------------ --------------- 11554 53 4.002558 4 N s 44 1.198446 3 H s 11555 87 -1.041394 5 H s 99 -1.042661 7 H s 11556 51 -0.969995 4 N s 93 -0.913745 6 H s 11557 13 0.904485 1 O py 61 0.893919 4 N py 11558 69 -0.650456 4 N dxx 74 -0.651495 4 N dzz 11559 11560 Vector 21 Occ=0.000000D+00 E= 4.595452D-01 11561 MO Center= 5.8D-01, -4.9D-01, -9.5D-03, r^2= 5.9D+00 11562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11563 ----- ------------ --------------- ----- ------------ --------------- 11564 53 1.593611 4 N s 99 -1.003541 7 H s 11565 13 -0.889761 1 O py 98 0.892183 7 H s 11566 12 0.852713 1 O px 87 -0.777473 5 H s 11567 39 0.723695 2 H s 86 0.617102 5 H s 11568 51 -0.590298 4 N s 10 0.566667 1 O py 11569 11570 Vector 22 Occ=0.000000D+00 E= 4.729060D-01 11571 MO Center= 2.1D-02, -9.2D-01, 1.5D-02, r^2= 4.4D+00 11572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11573 ----- ------------ --------------- ----- ------------ --------------- 11574 14 1.228202 1 O pz 11 -0.978151 1 O pz 11575 87 0.742185 5 H s 93 -0.654812 6 H s 11576 86 -0.635996 5 H s 59 -0.521648 4 N pz 11577 92 0.494501 6 H s 99 -0.280958 7 H s 11578 98 0.261008 7 H s 8 -0.243128 1 O pz 11579 11580 Vector 23 Occ=0.000000D+00 E= 4.816321D-01 11581 MO Center= -5.5D-01, -6.7D-02, 8.3D-03, r^2= 5.1D+00 11582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11583 ----- ------------ --------------- ----- ------------ --------------- 11584 53 1.869464 4 N s 93 -1.445402 6 H s 11585 44 -1.390146 3 H s 39 1.308546 2 H s 11586 38 -1.120490 2 H s 61 1.068116 4 N py 11587 92 0.664570 6 H s 12 -0.609662 1 O px 11588 58 -0.602901 4 N py 87 -0.563746 5 H s 11589 11590 Vector 24 Occ=0.000000D+00 E= 5.131073D-01 11591 MO Center= 3.8D-01, 1.4D+00, 1.8D-02, r^2= 4.1D+00 11592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11593 ----- ------------ --------------- ----- ------------ --------------- 11594 99 2.333215 7 H s 87 -1.625717 5 H s 11595 62 -1.594876 4 N pz 60 -1.445489 4 N px 11596 59 1.169342 4 N pz 57 1.050620 4 N px 11597 98 -0.801634 7 H s 86 0.624802 5 H s 11598 93 -0.501861 6 H s 44 0.356347 3 H s 11599 11600 Vector 25 Occ=0.000000D+00 E= 5.187008D-01 11601 MO Center= -2.1D-01, 9.4D-01, -5.2D-02, r^2= 5.5D+00 11602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11603 ----- ------------ --------------- ----- ------------ --------------- 11604 93 1.960744 6 H s 87 -1.668536 5 H s 11605 60 1.525694 4 N px 62 -1.425697 4 N pz 11606 57 -1.034757 4 N px 59 0.990179 4 N pz 11607 92 -0.736024 6 H s 99 -0.689746 7 H s 11608 44 -0.676405 3 H s 53 0.597464 4 N s 11609 11610 Vector 26 Occ=0.000000D+00 E= 5.997267D-01 11611 MO Center= -5.2D-01, -1.4D+00, 3.5D-02, r^2= 4.1D+00 11612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11613 ----- ------------ --------------- ----- ------------ --------------- 11614 53 -2.318316 4 N s 5 2.173351 1 O s 11615 45 -1.938229 3 H s 12 -1.830133 1 O px 11616 39 1.470410 2 H s 13 -0.995312 1 O py 11617 9 0.774085 1 O px 3 -0.754859 1 O s 11618 93 0.598833 6 H s 10 0.507919 1 O py 11619 11620 Vector 27 Occ=0.000000D+00 E= 6.620913D-01 11621 MO Center= 7.3D-02, 2.8D-01, -3.2D-02, r^2= 4.2D+00 11622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11623 ----- ------------ --------------- ----- ------------ --------------- 11624 53 4.559705 4 N s 98 -1.110865 7 H s 11625 86 -1.029992 5 H s 13 -0.956235 1 O py 11626 51 -0.954649 4 N s 92 -0.929101 6 H s 11627 52 0.914769 4 N s 58 0.809187 4 N py 11628 10 0.803660 1 O py 72 -0.758040 4 N dyy 11629 11630 Vector 28 Occ=0.000000D+00 E= 8.195266D-01 11631 MO Center= 1.5D-01, -6.6D-01, 9.4D-03, r^2= 4.1D+00 11632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11633 ----- ------------ --------------- ----- ------------ --------------- 11634 5 6.470934 1 O s 39 -5.082106 2 H s 11635 53 3.407303 4 N s 13 2.356709 1 O py 11636 3 -1.510916 1 O s 24 -1.080252 1 O dyy 11637 61 -1.045671 4 N py 26 -1.007877 1 O dzz 11638 21 -0.988041 1 O dxx 44 -0.985641 3 H s 11639 11640 Vector 29 Occ=0.000000D+00 E= 9.008136D-01 11641 MO Center= 1.9D-02, 1.4D+00, -1.2D-02, r^2= 1.3D+00 11642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11643 ----- ------------ --------------- ----- ------------ --------------- 11644 73 1.000599 4 N dyz 69 -0.436503 4 N dxx 11645 74 0.438502 4 N dzz 86 -0.154300 5 H s 11646 62 -0.141420 4 N pz 89 -0.140609 5 H py 11647 71 0.137779 4 N dxz 14 0.120485 1 O pz 11648 94 0.105840 6 H px 96 0.102781 6 H pz 11649 11650 Vector 30 Occ=0.000000D+00 E= 9.167595D-01 11651 MO Center= 6.6D-02, 1.3D+00, 2.1D-02, r^2= 1.8D+00 11652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11653 ----- ------------ --------------- ----- ------------ --------------- 11654 5 1.748732 1 O s 53 1.482567 4 N s 11655 39 -1.269019 2 H s 70 -0.983342 4 N dxy 11656 71 0.816371 4 N dxz 98 -0.479158 7 H s 11657 13 0.455959 1 O py 44 -0.395728 3 H s 11658 3 -0.352806 1 O s 38 -0.347620 2 H s 11659 11660 Vector 31 Occ=0.000000D+00 E= 1.175882D+00 11661 MO Center= 1.4D-02, 7.6D-01, 9.3D-03, r^2= 2.7D+00 11662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11663 ----- ------------ --------------- ----- ------------ --------------- 11664 53 1.625810 4 N s 52 1.464774 4 N s 11665 98 -1.345489 7 H s 72 -1.267391 4 N dyy 11666 61 1.036948 4 N py 39 0.930475 2 H s 11667 86 -0.858152 5 H s 5 -0.708900 1 O s 11668 4 -0.685569 1 O s 51 -0.544498 4 N s 11669 11670 Vector 32 Occ=0.000000D+00 E= 1.222851D+00 11671 MO Center= -7.0D-02, -3.6D-01, 1.0D-03, r^2= 3.3D+00 11672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11673 ----- ------------ --------------- ----- ------------ --------------- 11674 92 1.149848 6 H s 71 1.108570 4 N dxz 11675 5 1.006226 1 O s 98 -0.991415 7 H s 11676 86 0.955400 5 H s 70 0.917890 4 N dxy 11677 22 0.651695 1 O dxy 53 -0.635709 4 N s 11678 44 -0.550348 3 H s 61 -0.514177 4 N py 11679 11680 Vector 33 Occ=0.000000D+00 E= 1.233058D+00 11681 MO Center= -7.4D-02, 2.3D-01, -3.8D-02, r^2= 3.6D+00 11682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11683 ----- ------------ --------------- ----- ------------ --------------- 11684 86 1.895159 5 H s 73 1.435455 4 N dyz 11685 92 -1.355911 6 H s 59 0.864973 4 N pz 11686 98 -0.825986 7 H s 69 0.794315 4 N dxx 11687 74 -0.765329 4 N dzz 62 0.635989 4 N pz 11688 70 -0.560517 4 N dxy 25 0.509581 1 O dyz 11689 11690 Vector 34 Occ=0.000000D+00 E= 1.274620D+00 11691 MO Center= -8.6D-02, 6.6D-01, 3.7D-02, r^2= 3.6D+00 11692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11693 ----- ------------ --------------- ----- ------------ --------------- 11694 92 2.379736 6 H s 71 1.793324 4 N dxz 11695 98 -1.639403 7 H s 70 1.631132 4 N dxy 11696 57 0.986999 4 N px 60 0.945075 4 N px 11697 73 -0.700895 4 N dyz 86 -0.594601 5 H s 11698 22 -0.438711 1 O dxy 5 -0.386985 1 O s 11699 11700 Vector 35 Occ=0.000000D+00 E= 1.294133D+00 11701 MO Center= -1.3D-01, -3.2D-01, -1.1D-02, r^2= 3.7D+00 11702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11703 ----- ------------ --------------- ----- ------------ --------------- 11704 86 1.680456 5 H s 98 -1.460702 7 H s 11705 73 0.996684 4 N dyz 71 0.878616 4 N dxz 11706 62 0.731717 4 N pz 69 0.730769 4 N dxx 11707 59 0.712590 4 N pz 74 -0.657134 4 N dzz 11708 23 -0.615560 1 O dxz 25 -0.435533 1 O dyz 11709 11710 Vector 36 Occ=0.000000D+00 E= 1.368744D+00 11711 MO Center= -4.0D-02, -1.2D+00, -6.4D-03, r^2= 1.4D+00 11712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11713 ----- ------------ --------------- ----- ------------ --------------- 11714 23 0.846409 1 O dxz 25 -0.762866 1 O dyz 11715 86 0.594274 5 H s 42 -0.421305 2 H pz 11716 98 -0.416225 7 H s 73 0.372665 4 N dyz 11717 62 0.326183 4 N pz 48 -0.311723 3 H pz 11718 59 0.282558 4 N pz 69 0.257872 4 N dxx 11719 11720 Vector 37 Occ=0.000000D+00 E= 1.567207D+00 11721 MO Center= -1.5D-02, 5.5D-01, -2.3D-03, r^2= 3.4D+00 11722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11723 ----- ------------ --------------- ----- ------------ --------------- 11724 52 4.604948 4 N s 51 -2.577026 4 N s 11725 74 -2.517226 4 N dzz 69 -2.491246 4 N dxx 11726 53 2.292421 4 N s 72 -1.935283 4 N dyy 11727 38 -1.268556 2 H s 58 1.230531 4 N py 11728 61 -1.139485 4 N py 39 -1.061098 2 H s 11729 11730 Vector 38 Occ=0.000000D+00 E= 1.613004D+00 11731 MO Center= 6.3D-02, 1.8D+00, 4.2D-04, r^2= 1.4D+00 11732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11733 ----- ------------ --------------- ----- ------------ --------------- 11734 88 0.602851 5 H px 96 -0.544773 6 H pz 11735 102 0.515842 7 H pz 100 -0.317812 7 H px 11736 94 -0.283368 6 H px 89 -0.107050 5 H py 11737 101 0.054359 7 H py 95 0.051550 6 H py 11738 44 -0.036346 3 H s 52 0.028641 4 N s 11739 11740 Vector 39 Occ=0.000000D+00 E= 1.634617D+00 11741 MO Center= -2.9D-01, -7.0D-02, 3.7D-02, r^2= 5.1D+00 11742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11743 ----- ------------ --------------- ----- ------------ --------------- 11744 52 5.019259 4 N s 51 -2.716457 4 N s 11745 69 -2.472486 4 N dxx 74 -2.454252 4 N dzz 11746 72 -2.341656 4 N dyy 44 -2.276440 3 H s 11747 53 2.154810 4 N s 58 -1.227079 4 N py 11748 92 1.181454 6 H s 21 1.153703 1 O dxx 11749 11750 Vector 40 Occ=0.000000D+00 E= 1.650250D+00 11751 MO Center= 3.6D-02, 8.7D-01, 1.2D-02, r^2= 4.2D+00 11752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11753 ----- ------------ --------------- ----- ------------ --------------- 11754 52 2.813407 4 N s 58 -2.274665 4 N py 11755 74 -1.681659 4 N dzz 69 -1.667350 4 N dxx 11756 51 -1.649324 4 N s 44 1.581622 3 H s 11757 72 -1.342064 4 N dyy 98 1.318232 7 H s 11758 4 1.256746 1 O s 5 -1.254720 1 O s 11759 11760 Vector 41 Occ=0.000000D+00 E= 1.670323D+00 11761 MO Center= 1.8D-01, 1.5D+00, -2.1D-02, r^2= 2.2D+00 11762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11763 ----- ------------ --------------- ----- ------------ --------------- 11764 59 2.384058 4 N pz 57 1.686352 4 N px 11765 98 -1.152272 7 H s 62 -1.123085 4 N pz 11766 99 1.125926 7 H s 86 1.079360 5 H s 11767 87 -1.052927 5 H s 60 -0.816580 4 N px 11768 58 -0.695990 4 N py 56 -0.672196 4 N pz 11769 11770 Vector 42 Occ=0.000000D+00 E= 1.674865D+00 11771 MO Center= -7.0D-02, 1.3D+00, -2.6D-02, r^2= 2.9D+00 11772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11773 ----- ------------ --------------- ----- ------------ --------------- 11774 57 1.996363 4 N px 59 -1.822189 4 N pz 11775 93 -1.236344 6 H s 92 1.198153 6 H s 11776 60 -1.007120 4 N px 58 -0.935859 4 N py 11777 62 0.884587 4 N pz 44 0.782720 3 H s 11778 86 -0.775894 5 H s 87 0.767941 5 H s 11779 11780 Vector 43 Occ=0.000000D+00 E= 1.784882D+00 11781 MO Center= -2.1D-01, 3.9D-01, 1.4D-01, r^2= 3.4D+00 11782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11783 ----- ------------ --------------- ----- ------------ --------------- 11784 57 2.492793 4 N px 52 1.144948 4 N s 11785 60 -1.009775 4 N px 92 0.907426 6 H s 11786 93 -0.897327 6 H s 99 0.727543 7 H s 11787 98 -0.670533 7 H s 54 -0.656700 4 N px 11788 44 0.649140 3 H s 75 -0.568112 4 N fxxx 11789 11790 Vector 44 Occ=0.000000D+00 E= 1.817704D+00 11791 MO Center= 3.1D-02, 1.4D+00, -2.3D-01, r^2= 1.9D+00 11792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11793 ----- ------------ --------------- ----- ------------ --------------- 11794 59 2.802954 4 N pz 86 1.062488 5 H s 11795 87 -0.983215 5 H s 62 -0.946012 4 N pz 11796 56 -0.737569 4 N pz 89 -0.677811 5 H py 11797 77 -0.637841 4 N fxxz 84 -0.639609 4 N fzzz 11798 82 -0.628192 4 N fyyz 92 -0.532610 6 H s 11799 11800 Vector 45 Occ=0.000000D+00 E= 1.866156D+00 11801 MO Center= -2.7D-01, -2.8D-01, 6.6D-02, r^2= 3.1D+00 11802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11803 ----- ------------ --------------- ----- ------------ --------------- 11804 52 1.584419 4 N s 57 1.311922 4 N px 11805 38 0.911228 2 H s 51 -0.726834 4 N s 11806 9 -0.700503 1 O px 72 -0.658731 4 N dyy 11807 39 -0.649250 2 H s 98 -0.615216 7 H s 11808 47 -0.598127 3 H py 10 -0.593755 1 O py 11809 11810 Vector 46 Occ=0.000000D+00 E= 1.908593D+00 11811 MO Center= 1.3D-02, -1.4D+00, 8.8D-03, r^2= 2.1D+00 11812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11813 ----- ------------ --------------- ----- ------------ --------------- 11814 5 2.025903 1 O s 52 -1.825955 4 N s 11815 9 1.354424 1 O px 26 -1.170200 1 O dzz 11816 13 1.077700 1 O py 51 0.838932 4 N s 11817 72 0.834512 4 N dyy 38 -0.828151 2 H s 11818 10 -0.754468 1 O py 39 -0.689899 2 H s 11819 11820 Vector 47 Occ=0.000000D+00 E= 1.958749D+00 11821 MO Center= -1.2D-01, -2.2D-01, 5.3D-03, r^2= 3.1D+00 11822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11823 ----- ------------ --------------- ----- ------------ --------------- 11824 52 5.743069 4 N s 38 3.037680 2 H s 11825 51 -2.479073 4 N s 72 -2.229550 4 N dyy 11826 24 -1.681182 1 O dyy 9 1.580275 1 O px 11827 74 -1.469079 4 N dzz 69 -1.453830 4 N dxx 11828 44 1.424066 3 H s 4 1.303822 1 O s 11829 11830 Vector 48 Occ=0.000000D+00 E= 2.025329D+00 11831 MO Center= 9.9D-02, -1.6D+00, -4.9D-04, r^2= 1.3D+00 11832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11833 ----- ------------ --------------- ----- ------------ --------------- 11834 11 1.935189 1 O pz 14 -0.870659 1 O pz 11835 23 0.813214 1 O dxz 8 -0.790751 1 O pz 11836 29 -0.603799 1 O fxxz 36 -0.597596 1 O fzzz 11837 34 -0.587480 1 O fyyz 25 -0.570310 1 O dyz 11838 42 0.408257 2 H pz 48 0.400247 3 H pz 11839 11840 Vector 49 Occ=0.000000D+00 E= 2.142943D+00 11841 MO Center= -9.6D-02, -1.2D+00, 1.0D-03, r^2= 3.7D+00 11842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11843 ----- ------------ --------------- ----- ------------ --------------- 11844 52 3.770354 4 N s 4 -3.093882 1 O s 11845 10 -2.356444 1 O py 51 -1.639060 4 N s 11846 3 1.464385 1 O s 24 1.373787 1 O dyy 11847 72 -1.354629 4 N dyy 44 -1.307679 3 H s 11848 9 -1.283979 1 O px 53 1.285482 4 N s 11849 11850 Vector 50 Occ=0.000000D+00 E= 2.176381D+00 11851 MO Center= -2.1D-01, -1.4D+00, -2.2D-03, r^2= 1.7D+00 11852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11853 ----- ------------ --------------- ----- ------------ --------------- 11854 25 1.336411 1 O dyz 23 1.174223 1 O dxz 11855 48 0.842834 3 H pz 42 -0.611434 2 H pz 11856 52 0.305371 4 N s 11 -0.284044 1 O pz 11857 59 0.236807 4 N pz 96 -0.203408 6 H pz 11858 4 -0.188427 1 O s 69 -0.171546 4 N dxx 11859 11860 Vector 51 Occ=0.000000D+00 E= 2.219539D+00 11861 MO Center= 1.6D-01, 2.6D-01, 2.7D-02, r^2= 4.1D+00 11862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11863 ----- ------------ --------------- ----- ------------ --------------- 11864 4 2.750140 1 O s 52 -2.546709 4 N s 11865 3 -1.510766 1 O s 21 -1.428846 1 O dxx 11866 53 -1.410548 4 N s 26 -1.401061 1 O dzz 11867 24 -1.222401 1 O dyy 51 1.185610 4 N s 11868 69 1.074177 4 N dxx 9 -1.047216 1 O px 11869 11870 Vector 52 Occ=0.000000D+00 E= 2.268832D+00 11871 MO Center= -6.2D-02, -1.1D-01, 4.5D-02, r^2= 3.6D+00 11872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11873 ----- ------------ --------------- ----- ------------ --------------- 11874 11 1.319262 1 O pz 38 -1.089232 2 H s 11875 4 -1.026067 1 O s 39 0.949219 2 H s 11876 10 0.905344 1 O py 58 -0.876303 4 N py 11877 9 0.842263 1 O px 21 0.697372 1 O dxx 11878 3 0.679230 1 O s 24 0.676592 1 O dyy 11879 11880 Vector 53 Occ=0.000000D+00 E= 2.273176D+00 11881 MO Center= -1.3D-02, -1.3D-01, -8.4D-02, r^2= 3.6D+00 11882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11883 ----- ------------ --------------- ----- ------------ --------------- 11884 52 1.364384 4 N s 11 1.257386 1 O pz 11885 39 -1.125929 2 H s 38 1.075333 2 H s 11886 53 0.916065 4 N s 86 -0.895624 5 H s 11887 9 -0.876656 1 O px 10 -0.878533 1 O py 11888 58 0.833985 4 N py 69 -0.731496 4 N dxx 11889 11890 Vector 54 Occ=0.000000D+00 E= 2.328824D+00 11891 MO Center= -4.9D-02, 1.1D+00, 6.5D-02, r^2= 2.8D+00 11892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11893 ----- ------------ --------------- ----- ------------ --------------- 11894 52 5.558523 4 N s 53 2.525616 4 N s 11895 51 -2.481386 4 N s 98 -1.718678 7 H s 11896 92 -1.645606 6 H s 72 -1.585033 4 N dyy 11897 69 -1.464082 4 N dxx 74 -1.452026 4 N dzz 11898 5 0.964000 1 O s 71 -0.963546 4 N dxz 11899 11900 Vector 55 Occ=0.000000D+00 E= 2.342068D+00 11901 MO Center= 1.5D-01, 1.5D+00, -5.2D-02, r^2= 1.7D+00 11902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11903 ----- ------------ --------------- ----- ------------ --------------- 11904 86 1.191220 5 H s 71 1.022178 4 N dxz 11905 52 -0.940849 4 N s 74 0.895608 4 N dzz 11906 4 0.737613 1 O s 102 -0.700839 7 H pz 11907 73 0.673132 4 N dyz 100 0.596991 7 H px 11908 85 -0.548752 5 H s 88 0.522370 5 H px 11909 11910 Vector 56 Occ=0.000000D+00 E= 2.348526D+00 11911 MO Center= 2.4D-02, 1.4D+00, 1.3D-01, r^2= 2.5D+00 11912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11913 ----- ------------ --------------- ----- ------------ --------------- 11914 52 2.889833 4 N s 92 -1.823505 6 H s 11915 53 1.385426 4 N s 86 -1.313489 5 H s 11916 51 -1.289795 4 N s 98 1.243424 7 H s 11917 5 1.007317 1 O s 69 -0.917434 4 N dxx 11918 38 -0.878950 2 H s 4 0.857542 1 O s 11919 11920 Vector 57 Occ=0.000000D+00 E= 2.371570D+00 11921 MO Center= 1.9D-01, 1.0D+00, -3.1D-02, r^2= 3.0D+00 11922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11923 ----- ------------ --------------- ----- ------------ --------------- 11924 52 4.807082 4 N s 53 2.368538 4 N s 11925 51 -2.162630 4 N s 38 -1.998014 2 H s 11926 98 -1.901105 7 H s 10 1.528556 1 O py 11927 86 -1.462910 5 H s 69 -1.444076 4 N dxx 11928 72 -1.365951 4 N dyy 71 1.284813 4 N dxz 11929 11930 Vector 58 Occ=0.000000D+00 E= 2.392516D+00 11931 MO Center= -4.2D-02, 9.9D-01, -1.1D-01, r^2= 3.0D+00 11932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11933 ----- ------------ --------------- ----- ------------ --------------- 11934 86 1.483124 5 H s 11 1.044267 1 O pz 11935 92 -0.944927 6 H s 74 -0.827099 4 N dzz 11936 90 0.731809 5 H pz 96 0.734108 6 H pz 11937 89 -0.705905 5 H py 69 0.649908 4 N dxx 11938 98 -0.642865 7 H s 25 0.581259 1 O dyz 11939 11940 Vector 59 Occ=0.000000D+00 E= 2.498762D+00 11941 MO Center= -4.8D-01, -1.4D+00, 4.2D-03, r^2= 2.0D+00 11942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11943 ----- ------------ --------------- ----- ------------ --------------- 11944 4 4.504002 1 O s 5 2.685121 1 O s 11945 44 -2.556273 3 H s 3 -2.002542 1 O s 11946 26 -1.841072 1 O dzz 24 -1.685501 1 O dyy 11947 52 1.620333 4 N s 46 -1.344300 3 H px 11948 21 -1.002565 1 O dxx 39 -0.949372 2 H s 11949 11950 Vector 60 Occ=0.000000D+00 E= 2.547424D+00 11951 MO Center= -1.1D-01, -8.6D-01, 3.3D-03, r^2= 1.8D+00 11952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11953 ----- ------------ --------------- ----- ------------ --------------- 11954 4 6.964072 1 O s 5 3.776345 1 O s 11955 3 -3.100931 1 O s 26 -2.704554 1 O dzz 11956 21 -2.616281 1 O dxx 38 -1.858463 2 H s 11957 24 -1.846352 1 O dyy 39 -1.846989 2 H s 11958 53 1.707448 4 N s 13 1.205769 1 O py 11959 11960 Vector 61 Occ=0.000000D+00 E= 2.568713D+00 11961 MO Center= 3.4D-02, -1.0D+00, 1.4D-02, r^2= 1.9D+00 11962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11963 ----- ------------ --------------- ----- ------------ --------------- 11964 4 4.815841 1 O s 5 2.899163 1 O s 11965 3 -2.349927 1 O s 26 -2.099768 1 O dzz 11966 24 -1.944993 1 O dyy 21 -1.668738 1 O dxx 11967 22 -1.647895 1 O dxy 39 -1.281313 2 H s 11968 38 -1.204803 2 H s 13 0.986971 1 O py 11969 11970 Vector 62 Occ=0.000000D+00 E= 3.042513D+00 11971 MO Center= 5.7D-02, 1.6D+00, 7.1D-03, r^2= 2.2D+00 11972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11973 ----- ------------ --------------- ----- ------------ --------------- 11974 52 4.798364 4 N s 58 2.121379 4 N py 11975 92 -2.012136 6 H s 98 -2.002063 7 H s 11976 86 -1.983551 5 H s 90 -1.290544 5 H pz 11977 100 1.156525 7 H px 4 1.139960 1 O s 11978 94 -1.070598 6 H px 24 -0.776737 1 O dyy 11979 11980 Vector 63 Occ=0.000000D+00 E= 3.161813D+00 11981 MO Center= -1.3D-01, 1.7D+00, 2.4D-02, r^2= 1.4D+00 11982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11983 ----- ------------ --------------- ----- ------------ --------------- 11984 57 3.184743 4 N px 59 -2.669655 4 N pz 11985 92 2.553498 6 H s 70 2.079361 4 N dxy 11986 73 -1.841335 4 N dyz 86 -1.718150 5 H s 11987 94 1.201105 6 H px 71 1.189227 4 N dxz 11988 90 -0.963805 5 H pz 98 -0.848087 7 H s 11989 11990 Vector 64 Occ=0.000000D+00 E= 3.162959D+00 11991 MO Center= 2.4D-01, 1.7D+00, -2.2D-02, r^2= 1.4D+00 11992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11993 ----- ------------ --------------- ----- ------------ --------------- 11994 59 3.226284 4 N pz 57 2.636465 4 N px 11995 98 -2.517820 7 H s 86 1.966213 5 H s 11996 71 1.805718 4 N dxz 73 1.668294 4 N dyz 11997 100 1.326119 7 H px 70 1.271137 4 N dxy 11998 90 1.087866 5 H pz 69 0.963946 4 N dxx 11999 12000 Vector 65 Occ=0.000000D+00 E= 3.411574D+00 12001 MO Center= -2.8D-01, -1.2D+00, -4.0D-03, r^2= 1.6D+00 12002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12003 ----- ------------ --------------- ----- ------------ --------------- 12004 4 3.003530 1 O s 24 -2.731598 1 O dyy 12005 9 2.582294 1 O px 21 -2.560500 1 O dxx 12006 3 -2.312653 1 O s 38 1.884439 2 H s 12007 44 1.859125 3 H s 10 -1.794580 1 O py 12008 41 -1.572152 2 H py 46 1.388641 3 H px 12009 12010 Vector 66 Occ=0.000000D+00 E= 3.773354D+00 12011 MO Center= -1.7D-01, -1.3D+00, -5.7D-04, r^2= 1.5D+00 12012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12013 ----- ------------ --------------- ----- ------------ --------------- 12014 10 3.323531 1 O py 9 2.371389 1 O px 12015 44 1.673413 3 H s 38 -1.594126 2 H s 12016 21 -1.566351 1 O dxx 24 1.417248 1 O dyy 12017 52 -1.418607 4 N s 46 1.408201 3 H px 12018 41 1.300368 2 H py 22 -1.222058 1 O dxy 12019 12020 Vector 67 Occ=0.000000D+00 E= 4.066608D+00 12021 MO Center= -1.9D-02, 1.2D+00, 3.4D-04, r^2= 8.7D-01 12022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12023 ----- ------------ --------------- ----- ------------ --------------- 12024 52 1.523352 4 N s 83 1.195554 4 N fyzz 12025 77 -1.183317 4 N fxxz 76 0.956264 4 N fxxy 12026 78 -0.892812 4 N fxyy 81 -0.818588 4 N fyyy 12027 51 -0.708270 4 N s 10 -0.610512 1 O py 12028 24 -0.416443 1 O dyy 58 0.410161 4 N py 12029 12030 Vector 68 Occ=0.000000D+00 E= 4.288272D+00 12031 MO Center= 3.7D-02, 1.5D+00, -4.7D-02, r^2= 6.5D-01 12032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12033 ----- ------------ --------------- ----- ------------ --------------- 12034 82 2.248509 4 N fyyz 79 1.122955 4 N fxyz 12035 67 0.791633 4 N dyz 59 -0.706621 4 N pz 12036 84 -0.563979 4 N fzzz 73 -0.490766 4 N dyz 12037 86 -0.482476 5 H s 76 0.478046 4 N fxxy 12038 77 -0.447152 4 N fxxz 89 0.417037 5 H py 12039 12040 Vector 69 Occ=0.000000D+00 E= 4.292182D+00 12041 MO Center= 1.8D-02, 1.5D+00, 4.5D-02, r^2= 6.7D-01 12042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12043 ----- ------------ --------------- ----- ------------ --------------- 12044 78 2.089810 4 N fxyy 76 0.939449 4 N fxxy 12045 52 0.934144 4 N s 64 0.743168 4 N dxy 12046 57 -0.685214 4 N px 79 0.620012 4 N fxyz 12047 80 -0.522823 4 N fxzz 51 -0.512191 4 N s 12048 70 -0.486994 4 N dxy 75 -0.485834 4 N fxxx 12049 12050 Vector 70 Occ=0.000000D+00 E= 4.417773D+00 12051 MO Center= 7.0D-03, 1.4D+00, -4.1D-04, r^2= 7.0D-01 12052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12053 ----- ------------ --------------- ----- ------------ --------------- 12054 80 2.671076 4 N fxzz 75 -0.859547 4 N fxxx 12055 83 -0.463777 4 N fyzz 76 0.450771 4 N fxxy 12056 88 -0.335423 5 H px 96 0.300520 6 H pz 12057 102 -0.286967 7 H pz 77 -0.250779 4 N fxxz 12058 100 0.175574 7 H px 94 0.158166 6 H px 12059 12060 Vector 71 Occ=0.000000D+00 E= 4.509818D+00 12061 MO Center= -2.3D-02, 1.4D+00, 2.3D-02, r^2= 9.0D-01 12062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12063 ----- ------------ --------------- ----- ------------ --------------- 12064 59 2.606400 4 N pz 57 2.520414 4 N px 12065 52 -2.319270 4 N s 82 -1.621025 4 N fyyz 12066 78 -1.601111 4 N fxyy 80 -1.457193 4 N fxzz 12067 84 -1.462430 4 N fzzz 75 -1.340624 4 N fxxx 12068 77 -1.256356 4 N fxxz 51 1.222838 4 N s 12069 12070 Vector 72 Occ=0.000000D+00 E= 4.512333D+00 12071 MO Center= 9.3D-02, 1.4D+00, -2.0D-02, r^2= 9.0D-01 12072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12073 ----- ------------ --------------- ----- ------------ --------------- 12074 57 -2.557656 4 N px 59 2.565271 4 N pz 12075 52 2.469070 4 N s 77 -1.584847 4 N fxxz 12076 75 1.490478 4 N fxxx 84 -1.396072 4 N fzzz 12077 78 1.363072 4 N fxyy 82 -1.335761 4 N fyyz 12078 80 1.327997 4 N fxzz 51 -1.299817 4 N s 12079 12080 Vector 73 Occ=0.000000D+00 E= 4.536446D+00 12081 MO Center= -3.2D-02, 1.8D+00, -1.7D-03, r^2= 7.8D-01 12082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12083 ----- ------------ --------------- ----- ------------ --------------- 12084 52 20.345975 4 N s 51 -10.663669 4 N s 12085 72 -5.750963 4 N dyy 69 -5.449737 4 N dxx 12086 74 -5.448167 4 N dzz 58 -2.793151 4 N py 12087 81 1.957466 4 N fyyy 83 1.527641 4 N fyzz 12088 76 1.478829 4 N fxxy 61 0.993742 4 N py 12089 12090 Vector 74 Occ=0.000000D+00 E= 4.611545D+00 12091 MO Center= -1.1D-02, 1.3D+00, 1.2D-02, r^2= 5.7D-01 12092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12093 ----- ------------ --------------- ----- ------------ --------------- 12094 82 1.474563 4 N fyyz 67 -1.321177 4 N dyz 12095 73 1.108956 4 N dyz 78 -0.721647 4 N fxyy 12096 52 -0.671409 4 N s 65 -0.563935 4 N dxz 12097 74 0.561515 4 N dzz 63 0.534752 4 N dxx 12098 64 0.496080 4 N dxy 68 -0.484127 4 N dzz 12099 12100 Vector 75 Occ=0.000000D+00 E= 4.616110D+00 12101 MO Center= -4.6D-02, 1.3D+00, -2.1D-02, r^2= 5.9D-01 12102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12103 ----- ------------ --------------- ----- ------------ --------------- 12104 64 1.438162 4 N dxy 78 -1.252346 4 N fxyy 12105 70 -1.191328 4 N dxy 67 0.807085 4 N dyz 12106 65 -0.793764 4 N dxz 76 -0.748997 4 N fxxy 12107 79 -0.734071 4 N fxyz 73 -0.668857 4 N dyz 12108 71 0.627286 4 N dxz 82 -0.573704 4 N fyyz 12109 12110 Vector 76 Occ=0.000000D+00 E= 4.674827D+00 12111 MO Center= 1.5D-02, 8.7D-01, 4.7D-03, r^2= 1.0D+00 12112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12113 ----- ------------ --------------- ----- ------------ --------------- 12114 52 32.485841 4 N s 51 -16.928459 4 N s 12115 72 -8.832823 4 N dyy 69 -8.668715 4 N dxx 12116 74 -8.667103 4 N dzz 58 1.786266 4 N py 12117 4 -1.369778 1 O s 83 -1.312043 4 N fyzz 12118 76 -1.236207 4 N fxxy 81 -1.116711 4 N fyyy 12119 12120 Vector 77 Occ=0.000000D+00 E= 4.790787D+00 12121 MO Center= 6.5D-03, 1.3D+00, 5.9D-03, r^2= 8.5D-01 12122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12123 ----- ------------ --------------- ----- ------------ --------------- 12124 52 13.388044 4 N s 51 -6.865222 4 N s 12125 69 -3.957342 4 N dxx 74 -3.923123 4 N dzz 12126 72 -2.759888 4 N dyy 66 -1.286302 4 N dyy 12127 4 0.887318 1 O s 5 0.804711 1 O s 12128 39 -0.634776 2 H s 53 0.569234 4 N s 12129 12130 Vector 78 Occ=0.000000D+00 E= 4.923730D+00 12131 MO Center= 2.7D-02, 1.4D+00, -1.6D-02, r^2= 6.0D-01 12132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12133 ----- ------------ --------------- ----- ------------ --------------- 12134 59 0.972937 4 N pz 65 -0.970522 4 N dxz 12135 67 -0.846674 4 N dyz 82 -0.835001 4 N fyyz 12136 71 0.803627 4 N dxz 63 -0.780739 4 N dxx 12137 79 0.748404 4 N fxyz 68 0.710177 4 N dzz 12138 76 0.686010 4 N fxxy 83 -0.684647 4 N fyzz 12139 12140 Vector 79 Occ=0.000000D+00 E= 4.925768D+00 12141 MO Center= -1.1D-02, 1.4D+00, 1.2D-02, r^2= 6.3D-01 12142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12143 ----- ------------ --------------- ----- ------------ --------------- 12144 79 -1.358175 4 N fxyz 65 1.318646 4 N dxz 12145 71 -1.128867 4 N dxz 64 1.060647 4 N dxy 12146 57 -0.958248 4 N px 70 -0.782953 4 N dxy 12147 75 0.741174 4 N fxxx 67 -0.679546 4 N dyz 12148 80 0.599324 4 N fxzz 77 -0.577962 4 N fxxz 12149 12150 Vector 80 Occ=0.000000D+00 E= 5.176196D+00 12151 MO Center= 8.3D-02, -1.6D+00, 2.1D-05, r^2= 4.4D-01 12152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12153 ----- ------------ --------------- ----- ------------ --------------- 12154 31 3.474100 1 O fxyz 29 -1.066814 1 O fxxz 12155 34 0.337308 1 O fyyz 36 0.265731 1 O fzzz 12156 23 -0.046685 1 O dxz 25 0.033320 1 O dyz 12157 12158 Vector 81 Occ=0.000000D+00 E= 5.278173D+00 12159 MO Center= 3.7D-02, -1.5D+00, 1.2D-04, r^2= 4.9D-01 12160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12161 ----- ------------ --------------- ----- ------------ --------------- 12162 32 1.693258 1 O fxzz 28 1.451744 1 O fxxy 12163 35 -1.147626 1 O fyzz 30 -0.780498 1 O fxyy 12164 27 -0.451567 1 O fxxx 16 -0.249514 1 O dxy 12165 47 -0.188504 3 H py 5 0.179575 1 O s 12166 40 0.172416 2 H px 52 0.170788 4 N s 12167 12168 Vector 82 Occ=0.000000D+00 E= 5.418627D+00 12169 MO Center= -7.5D-02, 4.3D-01, -3.6D-02, r^2= 3.0D+00 12170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12171 ----- ------------ --------------- ----- ------------ --------------- 12172 79 1.919538 4 N fxyz 76 -1.466252 4 N fxxy 12173 34 -1.380656 1 O fyyz 92 1.355862 6 H s 12174 59 -1.334260 4 N pz 83 1.322344 4 N fyzz 12175 73 -1.215248 4 N dyz 86 -1.195831 5 H s 12176 70 1.095433 4 N dxy 57 1.034862 4 N px 12177 12178 Vector 83 Occ=0.000000D+00 E= 5.429601D+00 12179 MO Center= 1.8D-01, 1.4D+00, 8.4D-02, r^2= 1.2D+00 12180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12181 ----- ------------ --------------- ----- ------------ --------------- 12182 79 3.378191 4 N fxyz 71 2.415053 4 N dxz 12183 98 -1.851536 7 H s 57 1.728811 4 N px 12184 97 -1.243910 7 H s 59 1.165563 4 N pz 12185 70 1.141230 4 N dxy 100 1.142079 7 H px 12186 83 -1.098348 4 N fyzz 77 0.973789 4 N fxxz 12187 12188 Vector 84 Occ=0.000000D+00 E= 5.438800D+00 12189 MO Center= -1.0D-02, -4.5D-01, -4.9D-02, r^2= 2.9D+00 12190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12191 ----- ------------ --------------- ----- ------------ --------------- 12192 29 1.491868 1 O fxxz 34 1.440004 1 O fyyz 12193 76 -1.206524 4 N fxxy 59 -1.177479 4 N pz 12194 83 1.180313 4 N fyzz 73 -1.085638 4 N dyz 12195 86 -1.050071 5 H s 31 0.871045 1 O fxyz 12196 92 0.861288 6 H s 79 0.818274 4 N fxyz 12197 12198 Vector 85 Occ=0.000000D+00 E= 5.480125D+00 12199 MO Center= 1.1D-02, -1.4D+00, 2.8D-03, r^2= 7.5D-01 12200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12201 ----- ------------ --------------- ----- ------------ --------------- 12202 34 1.899313 1 O fyyz 29 -1.712635 1 O fxxz 12203 31 -1.434415 1 O fxyz 79 0.599602 4 N fxyz 12204 71 0.402469 4 N dxz 19 0.376004 1 O dyz 12205 57 0.366094 4 N px 92 0.293253 6 H s 12206 70 0.278935 4 N dxy 42 -0.269319 2 H pz 12207 12208 Vector 86 Occ=0.000000D+00 E= 5.520454D+00 12209 MO Center= 6.9D-02, -1.5D+00, -8.2D-04, r^2= 6.8D-01 12210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12211 ----- ------------ --------------- ----- ------------ --------------- 12212 30 2.300074 1 O fxyy 35 -0.986551 1 O fyzz 12213 28 0.890480 1 O fxxy 32 -0.680323 1 O fxzz 12214 27 -0.390269 1 O fxxx 38 -0.350572 2 H s 12215 79 -0.340626 4 N fxyz 33 0.309631 1 O fyyy 12216 40 -0.306548 2 H px 46 0.283047 3 H px 12217 12218 Vector 87 Occ=0.000000D+00 E= 5.764108D+00 12219 MO Center= 8.9D-02, -1.6D+00, 8.6D-04, r^2= 6.7D-01 12220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12221 ----- ------------ --------------- ----- ------------ --------------- 12222 11 2.583514 1 O pz 36 -2.156624 1 O fzzz 12223 29 -1.646914 1 O fxxz 34 -1.455095 1 O fyyz 12224 8 0.661613 1 O pz 14 -0.541649 1 O pz 12225 31 0.232894 1 O fxyz 52 0.218684 4 N s 12226 17 -0.141091 1 O dxz 98 -0.133220 7 H s 12227 12228 Vector 88 Occ=0.000000D+00 E= 5.774151D+00 12229 MO Center= 5.6D-02, -1.3D+00, -2.2D-03, r^2= 1.4D+00 12230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12231 ----- ------------ --------------- ----- ------------ --------------- 12232 52 3.773894 4 N s 4 -2.578116 1 O s 12233 9 -2.311183 1 O px 32 1.951416 1 O fxzz 12234 30 1.701039 1 O fxyy 27 1.690903 1 O fxxx 12235 51 -1.675053 4 N s 3 1.317938 1 O s 12236 10 1.093269 1 O py 35 -0.928246 1 O fyzz 12237 12238 Vector 89 Occ=0.000000D+00 E= 5.830100D+00 12239 MO Center= 3.1D-02, 1.2D+00, 8.7D-04, r^2= 1.8D+00 12240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12241 ----- ------------ --------------- ----- ------------ --------------- 12242 52 14.628886 4 N s 51 -6.462925 4 N s 12243 72 -3.199865 4 N dyy 77 2.604111 4 N fxxz 12244 69 -2.157596 4 N dxx 74 -2.145141 4 N dzz 12245 83 1.304153 4 N fyzz 98 -1.262077 7 H s 12246 76 1.235403 4 N fxxy 86 -1.225159 5 H s 12247 12248 Vector 90 Occ=0.000000D+00 E= 5.909395D+00 12249 MO Center= 6.7D-02, -1.6D+00, -9.0D-04, r^2= 9.1D-01 12250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12251 ----- ------------ --------------- ----- ------------ --------------- 12252 4 3.523160 1 O s 52 -3.231065 4 N s 12253 10 3.047258 1 O py 35 -2.509664 1 O fyzz 12254 3 -1.794341 1 O s 28 -1.792421 1 O fxxy 12255 33 -1.619425 1 O fyyy 51 1.528142 4 N s 12256 9 1.414707 1 O px 32 -1.163522 1 O fxzz 12257 12258 Vector 91 Occ=0.000000D+00 E= 6.144699D+00 12259 MO Center= -1.3D-01, -1.5D+00, -6.5D-04, r^2= 7.3D-01 12260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12261 ----- ------------ --------------- ----- ------------ --------------- 12262 52 4.191695 4 N s 4 -3.034202 1 O s 12263 51 -2.027793 4 N s 3 1.536373 1 O s 12264 72 -1.170464 4 N dyy 24 1.151878 1 O dyy 12265 9 0.896725 1 O px 32 -0.870947 1 O fxzz 12266 30 -0.839109 1 O fxyy 69 -0.817655 4 N dxx 12267 12268 Vector 92 Occ=0.000000D+00 E= 6.340991D+00 12269 MO Center= 1.4D-02, -1.3D+00, -3.1D-04, r^2= 7.1D-01 12270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12271 ----- ------------ --------------- ----- ------------ --------------- 12272 4 4.643437 1 O s 52 4.585502 4 N s 12273 51 -2.249275 4 N s 3 -2.134596 1 O s 12274 72 -1.330358 4 N dyy 69 -0.912260 4 N dxx 12275 74 -0.895335 4 N dzz 33 0.877905 1 O fyyy 12276 28 -0.871072 1 O fxxy 20 -0.861075 1 O dzz 12277 12278 Vector 93 Occ=0.000000D+00 E= 6.399280D+00 12279 MO Center= 7.6D-02, -1.6D+00, 8.6D-05, r^2= 3.5D-01 12280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12281 ----- ------------ --------------- ----- ------------ --------------- 12282 17 1.694624 1 O dxz 19 -1.077391 1 O dyz 12283 23 -1.031105 1 O dxz 25 0.647793 1 O dyz 12284 36 -0.359588 1 O fzzz 11 0.305953 1 O pz 12285 31 0.194486 1 O fxyz 48 -0.191999 3 H pz 12286 34 0.185105 1 O fyyz 42 -0.177040 2 H pz 12287 12288 Vector 94 Occ=0.000000D+00 E= 6.441171D+00 12289 MO Center= 1.2D-01, -1.5D+00, 2.5D-04, r^2= 7.8D-01 12290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12291 ----- ------------ --------------- ----- ------------ --------------- 12292 4 36.846087 1 O s 3 -19.390212 1 O s 12293 21 -10.119217 1 O dxx 24 -9.952623 1 O dyy 12294 26 -9.997696 1 O dzz 52 1.970266 4 N s 12295 5 1.293571 1 O s 51 -0.992401 4 N s 12296 39 -0.916777 2 H s 18 -0.747846 1 O dyy 12297 12298 Vector 95 Occ=0.000000D+00 E= 6.453985D+00 12299 MO Center= 1.0D-01, -1.6D+00, 4.4D-04, r^2= 3.6D-01 12300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12301 ----- ------------ --------------- ----- ------------ --------------- 12302 19 1.686891 1 O dyz 25 -1.110527 1 O dyz 12303 17 1.071418 1 O dxz 23 -0.712225 1 O dxz 12304 29 0.540305 1 O fxxz 34 -0.531877 1 O fyyz 12305 31 0.430462 1 O fxyz 4 0.372994 1 O s 12306 42 0.226190 2 H pz 48 -0.217597 3 H pz 12307 12308 Vector 96 Occ=0.000000D+00 E= 6.531860D+00 12309 MO Center= 8.6D-02, -1.6D+00, 2.5D-04, r^2= 4.1D-01 12310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12311 ----- ------------ --------------- ----- ------------ --------------- 12312 4 9.005728 1 O s 3 -4.687937 1 O s 12313 26 -2.809209 1 O dzz 24 -2.361609 1 O dyy 12314 21 -1.842745 1 O dxx 16 1.612068 1 O dxy 12315 22 -1.120936 1 O dxy 5 0.865334 1 O s 12316 15 -0.755756 1 O dxx 9 -0.696724 1 O px 12317 12318 Vector 97 Occ=0.000000D+00 E= 6.995515D+00 12319 MO Center= 6.0D-02, -1.6D+00, -2.0D-04, r^2= 6.5D-01 12320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12321 ----- ------------ --------------- ----- ------------ --------------- 12322 28 2.113137 1 O fxxy 9 1.784290 1 O px 12323 24 -1.731757 1 O dyy 21 -1.681040 1 O dxx 12324 52 -1.569560 4 N s 44 1.493190 3 H s 12325 4 1.425090 1 O s 32 -1.251545 1 O fxzz 12326 38 1.243113 2 H s 22 -1.156908 1 O dxy 12327 12328 Vector 98 Occ=0.000000D+00 E= 7.178126D+00 12329 MO Center= 4.2D-02, -1.5D+00, 7.0D-05, r^2= 6.3D-01 12330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12331 ----- ------------ --------------- ----- ------------ --------------- 12332 10 2.586953 1 O py 24 1.841793 1 O dyy 12333 35 -1.838812 1 O fyzz 38 -1.621103 2 H s 12334 21 -1.398497 1 O dxx 9 1.318126 1 O px 12335 22 -1.172447 1 O dxy 44 1.051491 3 H s 12336 30 -0.985010 1 O fxyy 32 -0.974381 1 O fxzz 12337 12338 Vector 99 Occ=0.000000D+00 E= 1.190382D+01 12339 MO Center= 3.5D-03, 1.4D+00, -2.0D-04, r^2= 4.3D-01 12340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12341 ----- ------------ --------------- ----- ------------ --------------- 12342 52 20.334220 4 N s 72 -5.662772 4 N dyy 12343 69 -5.519691 4 N dxx 74 -5.513198 4 N dzz 12344 66 -3.240158 4 N dyy 63 -3.218455 4 N dxx 12345 68 -3.217825 4 N dzz 51 -3.006305 4 N s 12346 50 -1.759174 4 N s 53 0.849513 4 N s 12347 12348 Vector 100 Occ=0.000000D+00 E= 1.656668D+01 12349 MO Center= 7.3D-02, -1.6D+00, 7.3D-05, r^2= 3.1D-01 12350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12351 ----- ------------ --------------- ----- ------------ --------------- 12352 4 14.575848 1 O s 26 -4.298857 1 O dzz 12353 21 -4.230405 1 O dxx 24 -4.228285 1 O dyy 12354 15 -3.195000 1 O dxx 18 -3.196668 1 O dyy 12355 20 -3.188006 1 O dzz 2 -1.855335 1 O s 12356 5 0.935202 1 O s 52 0.674716 4 N s 12357 12358 Vector 101 Occ=0.000000D+00 E= 5.168331D+01 12359 MO Center= 4.5D-03, 1.4D+00, -2.4D-04, r^2= 1.0D-01 12360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12361 ----- ------------ --------------- ----- ------------ --------------- 12362 51 8.525358 4 N s 50 -4.001434 4 N s 12363 63 -2.610241 4 N dxx 66 -2.617063 4 N dyy 12364 68 -2.610143 4 N dzz 49 1.688569 4 N s 12365 52 -1.594378 4 N s 53 0.984144 4 N s 12366 4 0.217417 1 O s 72 -0.133281 4 N dyy 12367 12368 Vector 102 Occ=0.000000D+00 E= 7.178401D+01 12369 MO Center= 7.4D-02, -1.6D+00, 5.0D-05, r^2= 7.5D-02 12370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12371 ----- ------------ --------------- ----- ------------ --------------- 12372 3 10.374995 1 O s 4 -4.650738 1 O s 12373 2 -4.138312 1 O s 15 -2.650142 1 O dxx 12374 18 -2.651468 1 O dyy 20 -2.646728 1 O dzz 12375 1 1.706188 1 O s 5 0.942118 1 O s 12376 21 0.632925 1 O dxx 24 0.633919 1 O dyy 12377 12378 12379 center of mass 12380 -------------- 12381 x = 0.03372255 y = -0.15154063 z = -0.00007119 12382 12383 moments of inertia (a.u.) 12384 ------------------ 12385 290.684534368251 -0.000000000000 -0.000000000000 12386 -0.000000000000 12.365155545698 -0.000000000000 12387 -0.000000000000 -0.000000000000 293.455941489252 12388 12389 Multipole analysis of the density 12390 --------------------------------- 12391 12392 L x y z total alpha beta nuclear 12393 - - - - ----- ----- ---- ------- 12394 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 12395 12396 1 1 0 0 -0.542745 -0.271373 -0.271373 0.000000 12397 1 0 1 0 1.427115 0.713557 0.713557 0.000000 12398 1 0 0 1 0.000740 0.000370 0.000370 0.000000 12399 12400 2 2 0 0 -8.811157 -8.101251 -8.101251 7.391345 12401 2 1 1 0 2.579475 -0.197468 -0.197468 2.974411 12402 2 1 0 1 0.003290 0.001720 0.001720 -0.000149 12403 2 0 2 0 -9.534132 -88.236187 -88.236187 166.938243 12404 2 0 1 1 0.008039 -0.001275 -0.001275 0.010589 12405 2 0 0 2 -10.210823 -7.485226 -7.485226 4.759629 12406 12407 12408 General Information 12409 ------------------- 12410 SCF calculation type: DFT 12411 Wavefunction type: closed shell. 12412 No. of atoms : 7 12413 No. of electrons : 20 12414 Alpha electrons : 10 12415 Beta electrons : 10 12416 Charge : 0 12417 Spin multiplicity: 1 12418 Use of symmetry is: off; symmetry adaption is: off 12419 Maximum number of iterations: 99 12420 This is a Direct SCF calculation. 12421 AO basis - number of functions: 102 12422 number of shells: 42 12423 Convergence on energy requested: 1.00D-07 12424 Convergence on density requested: 1.00D-05 12425 Convergence on gradient requested: 5.00D-04 12426 12427 XC Information 12428 -------------- 12429 CAM-S12h Method XC Functional 12430 Hartree-Fock (Exact) Exchange 1.000 12431 CAM-S12h(GGA-part) Exchange Functional 1.000 12432 Perdew 1991 LDA Correlation Functional 1.000 local 12433 PerdewBurkeErnz. Correlation Functional 1.000 non-local 12434 12435 Range-Separation Parameters 12436 --------------------------- 12437 Alpha : 0.25 12438 Beta : 0.11 12439 Gamma : 0.49 12440 Short-Range HF : F 12441 12442 Grid Information 12443 ---------------- 12444 Grid used for XC integration: fine 12445 Radial quadrature: Mura-Knowles 12446 Angular quadrature: Lebedev. 12447 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12448 --- ---------- --------- --------- --------- 12449 O 0.60 70 12.0 590 12450 H 0.35 60 13.0 590 12451 N 0.65 70 12.0 590 12452 Grid pruning is: on 12453 Number of quadrature shells: 440 12454 Spatial weights used: Erf1 12455 12456 Convergence Information 12457 ----------------------- 12458 Convergence aids based upon iterative change in 12459 total energy or number of iterations. 12460 Levelshifting, if invoked, occurs when the 12461 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12462 DIIS, if invoked, will attempt to extrapolate 12463 using up to (NFOCK): 10 stored Fock matrices. 12464 12465 Damping( 0%) Levelshifting(0.5) DIIS 12466 --------------- ------------------- --------------- 12467 dE on: start ASAP start 12468 dE off: 2 iters 99 iters 99 iters 12469 12470 12471 Screening Tolerance Information 12472 ------------------------------- 12473 Density screening/tol_rho: 1.00D-11 12474 AO Gaussian exp screening on grid/accAOfunc: 16 12475 CD Gaussian exp screening on grid/accCDfunc: 20 12476 XC Gaussian exp screening on grid/accXCfunc: 20 12477 Schwarz screening/accCoul: 1.00D-12 12478 12479 int_init: cando_txs set to always be F 12480 intd_init: cando_txs set to always be F 12481 12482 12483 NWChem DFT Gradient Module 12484 -------------------------- 12485 12486 12487 (CAM-)S12g/(CAM-)S12h gradients/frequencies 12488 12489 12490 12491 charge = 0.00 12492 wavefunction = closed shell 12493 12494 int_init: cando_txs set to always be F 12495 intd_init: cando_txs set to always be F 12496 12497 12498 DFT ENERGY GRADIENTS 12499 12500 atom coordinates gradient 12501 x y z x y z 12502 1 O 0.141319 -2.976145 0.000084 0.013640 -0.007835 -0.000017 12503 2 H 0.011838 -1.127597 0.001434 -0.001049 0.010304 0.000046 12504 3 H -1.598561 -3.538432 -0.003797 -0.012251 -0.002976 -0.000014 12505 4 N 0.008715 2.633475 -0.000455 -0.001698 -0.007483 -0.000211 12506 5 H 0.185990 3.340843 -1.778914 0.000634 0.002595 -0.005352 12507 6 H -1.415122 3.608854 0.846494 -0.004419 0.003745 0.002642 12508 7 H 1.624298 3.091170 0.937296 0.005151 0.001655 0.002907 12509 12510 ---------------------------------------- 12511 | Time | 1-e(secs) | 2-e(secs) | 12512 ---------------------------------------- 12513 | CPU | 0.01 | 28.37 | 12514 ---------------------------------------- 12515 | WALL | 0.01 | 29.72 | 12516 ---------------------------------------- 12517 12518 Task times cpu: 68.7s wall: 71.7s 12519 12520 12521 NWChem Input Module 12522 ------------------- 12523 12524 12525 Summary of allocated global arrays 12526----------------------------------- 12527 No active global arrays 12528 12529 12530 12531 GA Statistics for process 0 12532 ------------------------------ 12533 12534 create destroy get put acc scatter gather read&inc 12535calls: 2692 2692 1.45e+06 4.88e+04 4.17e+05 556 0 1.31e+04 12536number of processes/call 2.41e+11 2.88e+13 2.17e+13 0.00e+00 0.00e+00 12537bytes total: 9.65e+08 7.80e+07 6.76e+08 0.00e+00 0.00e+00 1.05e+05 12538bytes remote: 6.56e+07 7.61e+06 2.61e+08 -1.96e+03 0.00e+00 0.00e+00 12539Max memory consumed for GA by this process: 2996352 bytes 12540 12541MA_summarize_allocated_blocks: starting scan ... 12542MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 12543MA usage statistics: 12544 12545 allocation statistics: 12546 heap stack 12547 ---- ----- 12548 current number of blocks 0 0 12549 maximum number of blocks 26 57 12550 current total bytes 0 0 12551 maximum total bytes 671842096 113994408 12552 maximum total K-bytes 671843 113995 12553 maximum total M-bytes 672 114 12554 12555 12556 CITATION 12557 -------- 12558 Please cite the following reference when publishing 12559 results obtained with NWChem: 12560 12561 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 12562 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 12563 E. Apra, T.L. Windus, W.A. de Jong 12564 "NWChem: a comprehensive and scalable open-source 12565 solution for large scale molecular simulations" 12566 Comput. Phys. Commun. 181, 1477 (2010) 12567 doi:10.1016/j.cpc.2010.04.018 12568 12569 AUTHORS 12570 ------- 12571 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 12572 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 12573 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 12574 S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, 12575 Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, 12576 D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, 12577 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 12578 P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, 12579 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 12580 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 12581 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 12582 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 12583 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 12584 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 12585 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 12586 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 12587 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 12588 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 12589 Aggregate GFloating-point ops: 518.7 12590 Aggregate GFLOPS (Real_time): 2.038 12591 Aggregate GFLOPS (Proc_time): 2.157 12592 Average GFLOPS: 1.019 12593 Max GFLOPS: 1.513 12594 Min GFLOPS: 0.5251 12595 12596 Total times cpu: 240.5s wall: 254.5s 12597