1 Welcome to Q-Chem 2 A Quantum Leap Into The Future Of Chemistry 3 4 5 Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014). 6 7 Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, 8 J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, 9 M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, 10 T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, 11 M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, 12 P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, 13 G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, 14 K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, 15 S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, 16 R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, 17 L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, 18 M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, 19 Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, 20 Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, 21 C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, 22 C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, 23 S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, 24 N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, 25 J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, 26 D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, 27 S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, 28 A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, 29 M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, 30 S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, 31 B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, 32 W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, 33 H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, 34 A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, 35 J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, 36 C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, 37 V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, 38 J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon 39 40 Contributors to earlier versions of Q-Chem not listed above: 41 R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, 42 H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, 43 G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, 44 A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, 45 D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, 46 N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang 47 48 Q-Chem 4.2.0 for Intel X86 EM64T Linux 49 50 Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser). 51 http://arma.sourceforge.net/ 52 53 Q-Chem begins on Wed Jul 27 00:45:52 2016 54 55Host: copper 560 57 58 Scratch files written to /tmp/qchem/qchem2144// 59 Apr3014 |home|eric|opt|apps|qchem|trunk_intel_release|libmdc|qstr_info.C -1 60Checking the input file for consistency... ...done. 61 62-------------------------------------------------------------- 63User input: 64-------------------------------------------------------------- 65$rem 66 method hf 67 basis sto-3g 68 scf_convergence 9 69 thresh 12 70 symmetry false 71 sym_ignore true 72 moprop 2 73$end 74 75$molecule 760 1 77N -0.0699826875 0.3321987191 0.2821283177 78C 1.3728035449 0.0970713322 -0.0129587739 79C 2.0969275417 -0.0523593054 1.3682652221 80O 3.1382490088 -0.6563684788 1.5380162924 81C 1.9529664597 1.3136139853 -0.7956021969 82H 1.8442727348 2.2050605044 -0.1801631789 83H 1.3455899915 1.4594935008 -1.6885689523 84C 3.4053646872 1.1270611844 -1.1918075237 85C 4.4845249667 1.6235038050 -0.5598918002 86N 5.6509089647 1.2379326369 -1.2284610654 87H 6.6009314349 1.4112351003 -0.9028629397 88C 5.2921619642 0.4356274269 -2.3131617003 89C 3.8942019475 0.3557998019 -2.3263315791 90C 3.2659168792 -0.3832607567 -3.3431309548 91H 2.1864306677 -0.4577058843 -3.3815918670 92C 4.0381762333 -1.0087512639 -4.2870993776 93H 3.5696890585 -1.5824763141 -5.0755609734 94C 5.4445159165 -0.9194874753 -4.2519002882 95H 6.0229926396 -1.4277973542 -5.0130007062 96C 6.0869576238 -0.2024044961 -3.2767702726 97H 7.1656650647 -0.1287762497 -3.2458650647 98H 4.5457621618 2.2425310766 0.3253979653 99H -0.5159777859 0.7478905868 -0.5487661007 100H 1.5420526570 -0.8143939718 -0.5935463196 101H -0.5302278747 -0.5823989653 0.4084507634 102O 1.4575846656 0.5996887308 2.4093500287 103H 0.5990015339 0.8842421241 2.0047830456 104$end 105-------------------------------------------------------------- 106 ---------------------------------------------------------------- 107 Standard Nuclear Orientation (Angstroms) 108 I Atom X Y Z 109 ---------------------------------------------------------------- 110 1 N -0.0699826875 0.3321987191 0.2821283177 111 2 C 1.3728035449 0.0970713322 -0.0129587739 112 3 C 2.0969275417 -0.0523593054 1.3682652221 113 4 O 3.1382490088 -0.6563684788 1.5380162924 114 5 C 1.9529664597 1.3136139853 -0.7956021969 115 6 H 1.8442727348 2.2050605044 -0.1801631789 116 7 H 1.3455899915 1.4594935008 -1.6885689523 117 8 C 3.4053646872 1.1270611844 -1.1918075237 118 9 C 4.4845249667 1.6235038050 -0.5598918002 119 10 N 5.6509089647 1.2379326369 -1.2284610654 120 11 H 6.6009314349 1.4112351003 -0.9028629397 121 12 C 5.2921619642 0.4356274269 -2.3131617003 122 13 C 3.8942019475 0.3557998019 -2.3263315791 123 14 C 3.2659168792 -0.3832607567 -3.3431309548 124 15 H 2.1864306677 -0.4577058843 -3.3815918670 125 16 C 4.0381762333 -1.0087512639 -4.2870993776 126 17 H 3.5696890585 -1.5824763141 -5.0755609734 127 18 C 5.4445159165 -0.9194874753 -4.2519002882 128 19 H 6.0229926396 -1.4277973542 -5.0130007062 129 20 C 6.0869576238 -0.2024044961 -3.2767702726 130 21 H 7.1656650647 -0.1287762497 -3.2458650647 131 22 H 4.5457621618 2.2425310766 0.3253979653 132 23 H -0.5159777859 0.7478905868 -0.5487661007 133 24 H 1.5420526570 -0.8143939718 -0.5935463196 134 25 H -0.5302278747 -0.5823989653 0.4084507634 135 26 O 1.4575846656 0.5996887308 2.4093500287 136 27 H 0.5990015339 0.8842421241 2.0047830456 137 ---------------------------------------------------------------- 138 Nuclear Repulsion Energy = 957.1063345966 hartrees 139 There are 54 alpha and 54 beta electrons 140 Requested basis set is STO-3G 141 There are 42 shells and 87 basis functions 142 143Total QAlloc Memory Limit 2000 MB 144Mega-Array Size 61 MB 145MEM_STATIC part 62 MB 146 A cutoff of 1.0D-12 yielded 745 shell pairs 147 There are 3574 function pairs 148JobNum = 11 149 Smallest overlap matrix eigenvalue = 1.69E-01 150 151 Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01 152 153 Standard Electronic Orientation quadrupole field applied 154 Nucleus-field energy = -0.0000000523 hartrees 155 Guess from superposition of atomic densities 156 Warning: Energy on first SCF cycle will be non-variational 157 A restricted Hartree-Fock SCF calculation will be 158 performed using Pulay DIIS extrapolation 159 SCF converges when DIIS error is below 1.0E-09 160 --------------------------------------- 161 Cycle Energy DIIS Error 162 --------------------------------------- 163 1 -674.0047463836 1.28E-01 164 2 -673.3333998379 1.34E-02 165 3 -673.5207218200 8.22E-03 166 4 -673.5861259011 1.33E-03 167 5 -673.5899298075 5.31E-04 168 6 -673.5904348396 1.91E-04 169 7 -673.5905595913 7.12E-05 170 8 -673.5905699501 2.26E-05 171 9 -673.5905710227 5.77E-06 172 10 -673.5905711031 1.75E-06 173 11 -673.5905711101 6.59E-07 174 12 -673.5905711116 3.08E-07 175 13 -673.5905711120 1.04E-07 176 14 -673.5905711121 6.29E-08 177 15 -673.5905711121 3.69E-08 178 16 -673.5905711121 9.06E-09 179 17 -673.5905711121 4.29E-09 180 18 -673.5905711121 1.85E-09 181 19 -673.5905711121 1.11E-09 182 20 -673.5905711121 7.72E-10 Convergence criterion met 183 --------------------------------------- 184 SCF time: CPU 4.12 s wall 4.12 s 185 SCF energy in the final basis set = -673.5905711121 186 Total energy in the final basis set = -673.5905711121 187 188 189 ==================================================== 190 === === 191 === MO-based Calculation of Properties === 192 === === 193 === J. Kussmann, A. Luenser, C. Ochsenfeld === 194 === === 195 ==================================================== 196 197WARNING: SYMMETRY USAGE disabled in MO-CPSCF for now... 198 199 --> static polarizability 200 201OV_DIM: Setting MaxSz = 1782 202OV_DIM: Setting MaxSpc = 1782 203Now forming Dipole-matrix (explicitly)... 204...done! 205 206 DIIS-Info: 207 starting crit.: 1.0e+00 208 Max. dimension of DIIS-subspace: 15 209 Mode: cyclic vector sampling, shifting vectors if max. dimension is reached. 210 211 ++++++++++++++++++++++++++++ 212 ++++ TDSCF - 1st order ++++ 213 ++++++++++++++++++++++++++++ 214 215 ConvCrit: 1.0e-06 Max. Iter: 50 216 Treat Ex/Ey/Ez together... 217 218 FREQUENCY 1: 0.0000000000 a.u. 219 220 ---------------------------------------------------------------------------------------- 221 Iter Error Ex Error Ey Error Ez Converged 222 ---------------------------------------------------------------------------------------- 223 224 ======================================================= 225 Intermediate polarization tensor 226 ======================================================= 227 ISOTROPIC: 65.40451259 228 ANISOTROPIC: 56.70328786 229 Trace = 196.21353776 230 Full Tensor: 231 80.42411026 -2.61146375 -3.04412135 232 -2.61146375 45.82660724 27.21832905 233 -3.04412135 27.21832905 69.96282026 234 ======================================================= 235 236 0 10000000000.0000000000 (isotropic) 237 238 239 ======================================================= 240 Intermediate polarization tensor 241 ======================================================= 242 ISOTROPIC: 75.41816803 243 ANISOTROPIC: 68.52944064 244 Trace = 226.25450408 245 Full Tensor: 246 98.52306408 -2.53073427 -2.20877711 247 -2.53073427 50.48281485 31.21963243 248 -2.20877711 31.21963243 77.24862515 249 ======================================================= 250 251 1 10.0136554381 (isotropic) 252 253 254 ======================================================= 255 Intermediate polarization tensor 256 ======================================================= 257 ISOTROPIC: 73.61031100 258 ANISOTROPIC: 65.96617069 259 Trace = 220.83093301 260 Full Tensor: 261 94.52589278 -2.46121997 -3.11760343 262 -2.45769157 49.78475996 30.48022124 263 -3.22447640 30.43318882 76.52028028 264 ======================================================= 265 266 2 1.8078570215 (isotropic) 267 268 269 ======================================================= 270 Intermediate polarization tensor 271 ======================================================= 272 ISOTROPIC: 73.64875534 273 ANISOTROPIC: 65.80767670 274 Trace = 220.94626601 275 Full Tensor: 276 94.34502244 -2.39802017 -3.46993230 277 -2.39663762 49.80085114 30.37741054 278 -3.52354379 30.35411258 76.80039243 279 ======================================================= 280 281 3 0.0384443318 (isotropic) 282 283 284 ======================================================= 285 Intermediate polarization tensor 286 ======================================================= 287 ISOTROPIC: 73.89887614 288 ANISOTROPIC: 66.01842072 289 Trace = 221.69662842 290 Full Tensor: 291 94.69946831 -2.34511463 -3.64998472 292 -2.34595727 49.89319861 30.40074043 293 -3.72179759 30.39784905 77.10396149 294 ======================================================= 295 296 4 0.2501208022 (isotropic) 297 298 299 ======================================================= 300 Intermediate polarization tensor 301 ======================================================= 302 ISOTROPIC: 74.04025959 303 ANISOTROPIC: 66.13896958 304 Trace = 222.12077876 305 Full Tensor: 306 94.94160106 -2.31275149 -3.73904375 307 -2.31457487 49.95136942 30.41325236 308 -3.76544284 30.41562137 77.22780829 309 ======================================================= 310 311 5 0.1413834489 (isotropic) 312 313 314 ======================================================= 315 Intermediate polarization tensor 316 ======================================================= 317 ISOTROPIC: 74.09919564 318 ANISOTROPIC: 66.19078184 319 Trace = 222.29758691 320 Full Tensor: 321 95.06023721 -2.29343556 -3.77376720 322 -2.29408967 49.98143141 30.41981476 323 -3.78353974 30.41992831 77.25591828 324 ======================================================= 325 326 6 0.0589360480 (isotropic) 327 328 329 ======================================================= 330 Intermediate polarization tensor 331 ======================================================= 332 ISOTROPIC: 74.11848376 333 ANISOTROPIC: 66.20376849 334 Trace = 222.35545129 335 Full Tensor: 336 95.10228672 -2.28471520 -3.78202180 337 -2.28418626 49.99303877 30.42031070 338 -3.77907492 30.41898226 77.26012580 339 ======================================================= 340 341 7 0.0192881284 (isotropic) 342 343 344 ======================================================= 345 Intermediate polarization tensor 346 ======================================================= 347 ISOTROPIC: 74.12357062 348 ANISOTROPIC: 66.20673065 349 Trace = 222.37071186 350 Full Tensor: 351 95.11373457 -2.28072793 -3.78126053 352 -2.27984350 49.99613405 30.41979272 353 -3.77919287 30.41898594 77.26084324 354 ======================================================= 355 356 8 0.0050868566 (isotropic) 357 358 359 ======================================================= 360 Intermediate polarization tensor 361 ======================================================= 362 ISOTROPIC: 74.12447280 363 ANISOTROPIC: 66.20655545 364 Trace = 222.37341839 365 Full Tensor: 366 95.11604173 -2.27900189 -3.77909242 367 -2.27847007 49.99652145 30.41918787 368 -3.77719148 30.41880085 77.26085521 369 ======================================================= 370 371 9 0.0009021780 (isotropic) 372 373 374 ======================================================= 375 Intermediate polarization tensor 376 ======================================================= 377 ISOTROPIC: 74.12444713 378 ANISOTROPIC: 66.20623873 379 Trace = 222.37334140 380 Full Tensor: 381 95.11606953 -2.27814886 -3.77727806 382 -2.27794439 49.99645347 30.41900670 383 -3.77640865 30.41887896 77.26081840 384 ======================================================= 385 386 10 0.0000256657 (isotropic) 387 388 389 ======================================================= 390 Intermediate polarization tensor 391 ======================================================= 392 ISOTROPIC: 74.12429529 393 ANISOTROPIC: 66.20594616 394 Trace = 222.37288586 395 Full Tensor: 396 95.11570116 -2.27779401 -3.77621838 397 -2.27778421 49.99637689 30.41895427 398 -3.77581859 30.41894482 77.26080781 399 ======================================================= 400 401 11 0.0001518451 (isotropic) 402 403 404 ======================================================= 405 Intermediate polarization tensor 406 ======================================================= 407 ISOTROPIC: 74.12421862 408 ANISOTROPIC: 66.20585856 409 Trace = 222.37265587 410 Full Tensor: 411 95.11547781 -2.27765967 -3.77577075 412 -2.27769408 49.99634853 30.41898010 413 -3.77566566 30.41901263 77.26082953 414 ======================================================= 415 416 12 0.0000766646 (isotropic) 417 418 419 ======================================================= 420 Intermediate polarization tensor 421 ======================================================= 422 ISOTROPIC: 74.12420204 423 ANISOTROPIC: 66.20585112 424 Trace = 222.37260611 425 Full Tensor: 426 95.11541031 -2.27762021 -3.77565399 427 -2.27765273 49.99634583 30.41900956 428 -3.77561953 30.41904098 77.26084997 429 ======================================================= 430 431 13 0.0000165861 (isotropic) 432 433 434 ======================================================= 435 Intermediate polarization tensor 436 ======================================================= 437 ISOTROPIC: 74.12420773 438 ANISOTROPIC: 66.20586965 439 Trace = 222.37262319 440 Full Tensor: 441 95.11540669 -2.27760473 -3.77564674 442 -2.27762314 49.99635310 30.41903281 443 -3.77563846 30.41905342 77.26086340 444 ======================================================= 445 446 14 0.0000056923 (isotropic) 447 448 449 ======================================================= 450 Intermediate polarization tensor 451 ======================================================= 452 ISOTROPIC: 74.12421557 453 ANISOTROPIC: 66.20588142 454 Trace = 222.37264670 455 Full Tensor: 456 95.11541644 -2.27759758 -3.77566476 457 -2.27760608 49.99636021 30.41904357 458 -3.77566159 30.41905468 77.26087005 459 ======================================================= 460 461 15 0.0000078386 (isotropic) 462 463 464 ======================================================= 465 Intermediate polarization tensor 466 ======================================================= 467 ISOTROPIC: 74.12422187 468 ANISOTROPIC: 66.20588891 469 Trace = 222.37266562 470 Full Tensor: 471 95.11542870 -2.27759362 -3.77568004 472 -2.27759543 49.99636468 30.41904740 473 -3.77568163 30.41905327 77.26087224 474 ======================================================= 475 476 16 0.0000063047 (isotropic) 477 478 479 ======================================================= 480 Intermediate polarization tensor 481 ======================================================= 482 ISOTROPIC: 74.12422254 483 ANISOTROPIC: 66.20588590 484 Trace = 222.37266762 485 Full Tensor: 486 95.11543004 -2.27759006 -3.77569804 487 -2.27758922 49.99636622 30.41904570 488 -3.77569961 30.41904726 77.26087136 489 ======================================================= 490 491 17 0.0000006670 (isotropic) 492 493 494 495 ===== TDSCF converged after 17 iterations... ===== 496 497 498 MO-TDSCF-Part of Polarizability time: CPU 8.71 s wall 8.71 s 499 500 ======================================================= 501 === === 502 === Polarizability (a.u.) === 503 === === 504 ======================================================= 505 506 ================================================================================= 507 = Frequency: 0.00000000 a.u. = 0.00000000 eV = 508 = = 0.00000000 x 10^-8 Hz = 509 = Wavenumber: 0.00000000 cm^(-1) = 510 ================================================================================= 511 512 ISOTROPIC: 74.12422254 ANISOTROPIC: 66.20588590 513 514 Trace = 222.37266762 515 Full Tensor: 516 517 95.11543004 -2.27759006 -3.77569804 518 -2.27758922 49.99636622 30.41904570 519 -3.77569961 30.41904726 77.26087136 520 521 522 Dipole moment: 523 -------------- 524 525 Ex Ey Ez Total 526 527 (a.u.) -0.47507787 0.37562465 -0.87796736 1.06659249 528 (Debye) -1.20752891 0.95474374 -2.23157306 2.71101089 529 530 531 532 --- DONE --- 533 534 Hess-Part of Polarizability time: CPU 0.00 s wall 0.00 s 535 536 ======================================================== 537 = LinK/CFMM integral contractions as described in: = 538 = = 539 = J. Kussmann and C. Ochsenfeld, = 540 = J. Chem. Phys. DOI: 10.1063/1.2794033 = 541 = (2007) = 542 ======================================================== 543 544 MO-PROP time: CPU 8.71 s wall 8.71 s 545 546 Analysis of SCF Wavefunction 547 548 -------------------------------------------------------------- 549 Orbital Energies (a.u.) 550 -------------------------------------------------------------- 551 552 Alpha MOs 553 -- Occupied -- 554-20.269 -20.242 -15.390 -15.345 -11.148 -11.098 -11.068 -11.065 555-11.063 -11.025 -11.025 -11.024 -11.016 -11.015 -11.012 -1.348 556 -1.258 -1.220 -1.154 -1.075 -1.026 -0.959 -0.937 -0.913 557 -0.838 -0.783 -0.749 -0.711 -0.693 -0.669 -0.648 -0.617 558 -0.602 -0.598 -0.581 -0.556 -0.543 -0.537 -0.524 -0.518 559 -0.498 -0.487 -0.479 -0.460 -0.445 -0.438 -0.417 -0.414 560 -0.370 -0.329 -0.326 -0.307 -0.243 -0.226 561 -- Virtual -- 562 0.248 0.295 0.319 0.369 0.522 0.534 0.561 0.569 563 0.578 0.613 0.617 0.627 0.644 0.653 0.677 0.685 564 0.691 0.717 0.723 0.742 0.745 0.754 0.771 0.803 565 0.826 0.884 0.913 0.960 0.965 1.004 1.086 1.145 566 1.174 567 -------------------------------------------------------------- 568 569 Ground-State Mulliken Net Atomic Charges 570 571 Atom Charge (a.u.) 572 ---------------------------------------- 573 1 N -0.405350 574 2 C 0.019228 575 3 C 0.298919 576 4 O -0.260769 577 5 C -0.106000 578 6 H 0.066640 579 7 H 0.060788 580 8 C -0.035657 581 9 C 0.043391 582 10 N -0.321558 583 11 H 0.216300 584 12 C 0.105706 585 13 C -0.023661 586 14 C -0.064892 587 15 H 0.055242 588 16 C -0.075176 589 17 H 0.056995 590 18 C -0.059357 591 19 H 0.060758 592 20 C -0.082603 593 21 H 0.061584 594 22 H 0.077314 595 23 H 0.163263 596 24 H 0.065997 597 25 H 0.161111 598 26 O -0.312238 599 27 H 0.234025 600 ---------------------------------------- 601 Sum of atomic charges = 0.000000 602 603 ----------------------------------------------------------------- 604 Cartesian Multipole Moments 605 ----------------------------------------------------------------- 606 Charge (ESU x 10^10) 607 0.0000 608 Dipole Moment (Debye) 609 X -1.2075 Y 0.9547 Z -2.2316 610 Tot 2.7110 611 Quadrupole Moments (Debye-Ang) 612 XX -71.1304 XY 8.1630 YY -79.5855 613 XZ -4.0495 YZ 1.8134 ZZ -89.9284 614 Octopole Moments (Debye-Ang^2) 615 XXX -682.9881 XXY 25.3804 XYY -269.9278 616 YYY -61.8911 XXZ 79.7585 XYZ 11.9776 617 YYZ 104.7308 XZZ -300.0616 YZZ -33.0220 618 ZZZ 288.0304 619 Hexadecapole Moments (Debye-Ang^3) 620 XXXX -6004.2132 XXXY 107.3984 XXYY -1256.1752 621 XYYY -170.3971 YYYY -452.5858 XXXZ 1418.0795 622 XXYZ 21.0742 XYYZ 546.2775 YYYZ -83.6047 623 XXZZ -1730.8664 XYZZ -112.1104 YYZZ -546.5146 624 XZZZ 1565.3645 YZZZ -41.3813 ZZZZ -2875.4609 625 ----------------------------------------------------------------- 626Archival summary: 6271\1\copper\SP\HF\STO-3G\221112\eric\WedJul2700:46:052016WedJul2700:46:052016\0\\#,HF,STO-3G,\\0,1\O\C,1,1.21573\O,2,1.38484,1,121.628\H,3,0.990863,2,103.198,1,172.642,0\C,2,1.56667,1,124.499,3,-178.54,0\H,5,1.09384,2,108.479,1,-33.4833,0\N,5,1.49131,2,106.724,1,-155.184,0\H,7,1.03058,5,108.829,2,-160.876,0\H,7,1.03164,5,108.425,2,85.1222,0\C,5,1.55856,2,110.189,1,85.8192,0\H,10,1.08869,5,108.548,2,57.054,0\H,10,1.08976,5,107.969,2,173.108,0\C,10,1.51698,5,113.052,2,-65.4279,0\C,13,1.3455,10,126.86,5,99.0524,0\H,14,1.08198,13,129.849,10,0.48321,0\N,14,1.39861,13,110.039,10,179.84,0\H,16,1.01911,14,125.297,13,173.946,0\C,16,1.39605,14,108.394,13,1.44639,0\C,18,1.4003,16,107.254,14,-1.36903,0\C,18,1.40261,16,130.511,14,179.445,0\H,20,1.08166,18,120.965,16,-1.04843,0\C,20,1.37033,18,117.468,16,179.02,0\H,22,1.08272,20,119.697,18,179.904,0\C,19,1.40529,18,118.89,16,-178.955,0\H,24,1.08273,19,120.505,18,179.654,0\C,24,1.37066,19,119.105,18,-0.30959,0\H,26,1.08181,24,119.998,19,-179.926,0\\HF=-673.590571\\@ 628 629 Total job time: 12.90s(wall), 12.89s(cpu) 630 Wed Jul 27 00:46:05 2016 631 632 ************************************************************* 633 * * 634 * Thank you very much for using Q-Chem. Have a nice day. * 635 * * 636 ************************************************************* 637 638 639