1Running Q-Chem job 1 of 1 2 Welcome to Q-Chem 3 A Quantum Leap Into The Future Of Chemistry 4 5 6 Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) 7 8 Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, 9 J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, 10 M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, 11 Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, 12 H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Alam, B. Albrecht, 13 E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, 14 E. J. Berquist, K. B. Bravaya, H. Burton, K. Carter-Fenk, D. Casanova, 15 Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, 16 S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, 17 R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, 18 J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, 19 J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, 20 P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, 21 E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, 22 Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, 23 D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, 24 Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, 25 S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, 26 Kuan-Yu Liu, E. Livshits, M. Loipersberger, A. Luenser, P. Manohar, 27 E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, 28 A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, 29 N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, 30 J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, 31 J. A. Parkhill, S. K. Paul, Zheng Pei, T. M. Perrine, F. Plasser, 32 P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, B. Rana, D. R. Rehn, 33 F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, 34 S. Sharma, D. W. Small, T. Stauch, C. J. Stein, T. Stein, Yu-Chuan Su, 35 S. P. Veccham, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, 36 N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, 37 M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, 38 Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, 39 Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, 40 G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, 41 M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, 42 A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, 43 R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, 44 Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, 45 C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, 46 T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon 47 48 Contributors to earlier versions of Q-Chem not listed above: 49 R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, 50 S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, 51 Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, 52 R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, 53 A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, 54 S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, 55 R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, 56 S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, 57 P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, 58 C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, 59 Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, 60 H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, 61 D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, 62 C. F. Williams, Q. Wu, X. Xu, W. Zhang 63 64 Please cite Q-Chem as follows: 65 Y. Shao et al., Mol. Phys. 113, 184-215 (2015) 66 DOI: 10.1080/00268976.2014.952696 67 68 Q-Chem 5.2.2 for Windows 69 70 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). 71 http://arma.sourceforge.net/ 72 73 Q-Chem begins on Tue Jul 21 11:54:29 2020 74 75Host: $HOST 760 77 78 Scratch files written to C:/Users/ppzrt1/AppData/Local/Temp/qchem14466/// 79 Nov2619 D:\jenkins\workspace\build_RNUM -1 80Requested ECP is GEN 81NAlpha2: 120 82NElect 120 83Mult 1 84 85Checking the input file for inconsistencies... ...done. 86 87-------------------------------------------------------------- 88User input: 89-------------------------------------------------------------- 90 91$comment 92 MoOCl4, single point, with pseudopotentials, RB3LYP/{LanL2MB/6-31G(d)} 93$end 94 95$rem 96 method = b3lyp 97 basis = gen 98 ecp = gen 99 unrestricted = false 100 scf_guess = gwh 101 scf_algorithm = diis_gdm 102 scf_convergence = 9 103 thresh = 14 104 max_scf_cycles = 200 105 print_general_basis = true 106 iprint = 100 107 gui=2 108 ECP_FIT = TRUE 109$end 110 111$molecule 112 -2 1 113Mo 0.000325 -0.000325 0.051810 114 O 0.000206 -0.000206 1.741504 115Cl 1.711727 -1.711727 -0.659846 116Cl -1.710992 -1.711738 -0.660079 117Cl -1.711004 1.711004 -0.660311 118Cl 1.711738 1.710992 -0.660079 119$end 120 121$basis 122 O 123 6-31g(d) 124 **** 125 Mo 126 lanl2dz 127 **** 128 Cl 129 lanl2dz 130 **** 131$end 132 133$ecp 134 Mo 135 lanl2dz 136 **** 137 Cl 138 lanl2dz 139 **** 140$end 141-------------------------------------------------------------- 142 ---------------------------------------------------------------- 143 Standard Nuclear Orientation (Angstroms) 144 I Atom X Y Z 145 ---------------------------------------------------------------- 146 1 Mo -0.0000056728 0.2956854500 -0.0000000000 147 2 O -0.0000013631 1.9853794584 -0.0000000000 148 3 Cl -2.4202245156 -0.4162054311 -0.0000000007 149 4 Cl -0.0000044669 -0.4162035532 -2.4202355932 150 5 Cl 2.4202481073 -0.4162006722 0.0000000007 151 6 Cl -0.0000044682 -0.4162035532 2.4202355932 152 ---------------------------------------------------------------- 153 Molecular Point Group Cs NOp = 2 154 Nuclear Repulsion Energy = 193.08466374 hartrees 155 There are 26 alpha and 26 beta electrons 156 Requested basis set is non-standard 157Basis set in general basis input format: 158----------------------------------------------------------------------- 159$basis 160Mo 0 161S 3 1.000000 162 2.36100000E+00 -9.12176000E-01 163 1.30900000E+00 1.14774530E+00 164 4.50000000E-01 6.09710900E-01 165S 4 1.000000 166 2.36100000E+00 8.13925900E-01 167 1.30900000E+00 -1.13600840E+00 168 4.50000000E-01 -1.16115920E+00 169 1.68100000E-01 1.00647860E+00 170S 1 1.000000 171 4.23000000E-02 1.00000000E+00 172P 3 1.000000 173 4.89500000E+00 -9.08258000E-02 174 1.04400000E+00 7.04289900E-01 175 3.87700000E-01 3.97317900E-01 176P 2 1.000000 177 4.99500000E-01 -1.08194500E-01 178 7.80000000E-02 1.03680930E+00 179P 1 1.000000 180 2.47000000E-02 1.00000000E+00 181D 3 1.000000 182 2.99300000E+00 5.27063000E-02 183 1.06300000E+00 5.00390700E-01 184 3.72100000E-01 5.79402400E-01 185D 1 1.000000 186 1.17800000E-01 1.00000000E+00 187**** 188O 0 189S 6 1.000000 190 5.48467170E+03 1.83110000E-03 191 8.25234950E+02 1.39501000E-02 192 1.88046960E+02 6.84451000E-02 193 5.29645000E+01 2.32714300E-01 194 1.68975700E+01 4.70193000E-01 195 5.79963530E+00 3.58520900E-01 196SP 3 1.000000 197 1.55396160E+01 -1.10777500E-01 7.08743000E-02 198 3.59993360E+00 -1.48026300E-01 3.39752800E-01 199 1.01376180E+00 1.13076700E+00 7.27158600E-01 200SP 1 1.000000 201 2.70005800E-01 1.00000000E+00 1.00000000E+00 202D 1 1.000000 203 8.00000000E-01 1.00000000E+00 204**** 205Cl 0 206S 2 1.000000 207 2.23100000E+00 -4.90058900E-01 208 4.72000000E-01 1.25426840E+00 209S 1 1.000000 210 1.63100000E-01 1.00000000E+00 211P 2 1.000000 212 6.29600000E+00 -6.35641000E-02 213 6.33300000E-01 1.01413550E+00 214P 1 1.000000 215 1.81900000E-01 1.00000000E+00 216**** 217Cl 0 218S 2 1.000000 219 2.23100000E+00 -4.90058900E-01 220 4.72000000E-01 1.25426840E+00 221S 1 1.000000 222 1.63100000E-01 1.00000000E+00 223P 2 1.000000 224 6.29600000E+00 -6.35641000E-02 225 6.33300000E-01 1.01413550E+00 226P 1 1.000000 227 1.81900000E-01 1.00000000E+00 228**** 229Cl 0 230S 2 1.000000 231 2.23100000E+00 -4.90058900E-01 232 4.72000000E-01 1.25426840E+00 233S 1 1.000000 234 1.63100000E-01 1.00000000E+00 235P 2 1.000000 236 6.29600000E+00 -6.35641000E-02 237 6.33300000E-01 1.01413550E+00 238P 1 1.000000 239 1.81900000E-01 1.00000000E+00 240**** 241Cl 0 242S 2 1.000000 243 2.23100000E+00 -4.90058900E-01 244 4.72000000E-01 1.25426840E+00 245S 1 1.000000 246 1.63100000E-01 1.00000000E+00 247P 2 1.000000 248 6.29600000E+00 -6.35641000E-02 249 6.33300000E-01 1.01413550E+00 250P 1 1.000000 251 1.81900000E-01 1.00000000E+00 252**** 253$end 254----------------------------------------------------------------------- 255 There are 28 shells and 68 basis functions 256 Number of Cartesian basis functions = 71 257 Maximum angular momentum = 2 258 Maximum degree of contraction = 6 259 Maximum number of momentum cases = 2 260 -------------------------------------------------------------------- 261 Atom I L Exponents Normalized Contraction Coefficients 262 -------------------------------------------------------------------- 263 1 1 0 2.361000E+00 -1.238257E+00 264 1.309000E+00 1.001061E+00 265 4.500000E-01 2.387500E-01 266 2 0 2.361000E+00 1.104885E+00 267 1.309000E+00 -9.908236E-01 268 4.500000E-01 -4.546856E-01 269 1.681000E-01 1.883174E-01 270 3 0 4.230000E-02 6.647607E-02 271 4 1 4.895000E+00 -9.426277E-01 272 1.044000E+00 1.059418E+00 273 3.877000E-01 1.732599E-01 274 5 1 4.995000E-01 -6.476116E-02 275 7.800000E-02 6.091963E-02 276 6 1 2.470000E-02 1.395762E-02 277 7 2 2.993000E+00 5.908248E-01 278 1.063000E+00 9.165410E-01 279 3.721000E-01 1.690613E-01 280 8 2 1.178000E-01 3.898645E-02 281 2 9 0 5.484672E+03 8.317352E-01 282 8.252350E+02 1.530807E+00 283 1.880470E+02 2.477149E+00 284 5.296450E+01 3.256280E+00 285 1.689757E+01 2.792894E+00 286 5.799635E+00 9.549377E-01 287 10 0-1 1.553962E+01 -6.179337E-01 3.116946E+00 288 3.599934E+00 -2.757210E-01 2.401437E+00 289 1.013762E+00 8.142076E-01 1.054361E+00 290 11 0-1 2.700058E-01 2.669561E-01 2.774319E-01 291 12 2 8.000000E-01 1.113825E+00 292 3 13 0 2.231000E+00 -6.375776E-01 293 4.720000E-01 5.090461E-01 294 14 0 1.631000E-01 1.829155E-01 295 15 1 6.296000E+00 -9.036138E-01 296 6.333000E-01 8.166725E-01 297 16 1 1.819000E-01 1.693289E-01 298 4 17 0 2.231000E+00 -6.375776E-01 299 4.720000E-01 5.090461E-01 300 18 0 1.631000E-01 1.829155E-01 301 19 1 6.296000E+00 -9.036138E-01 302 6.333000E-01 8.166725E-01 303 20 1 1.819000E-01 1.693289E-01 304 5 21 0 2.231000E+00 -6.375776E-01 305 4.720000E-01 5.090461E-01 306 22 0 1.631000E-01 1.829155E-01 307 23 1 6.296000E+00 -9.036138E-01 308 6.333000E-01 8.166725E-01 309 24 1 1.819000E-01 1.693289E-01 310 6 25 0 2.231000E+00 -6.375776E-01 311 4.720000E-01 5.090461E-01 312 26 0 1.631000E-01 1.829155E-01 313 27 1 6.296000E+00 -9.036138E-01 314 6.333000E-01 8.166725E-01 315 28 1 1.819000E-01 1.693289E-01 316 -------------------------------------------------------------------- 317 318 Total QAlloc Memory Limit 2000 MB 319 Mega-Array Size 188 MB 320 MEM_STATIC part 192 MB 321 322 Distance Matrix (Angstroms) 323 Mo( 1) O ( 2) Cl( 3) Cl( 4) Cl( 5) 324 O ( 2) 1.689694 325 Cl( 3) 2.522746 3.409559 326 Cl( 4) 2.522762 3.409566 3.422719 327 Cl( 5) 2.522778 3.409574 4.840473 3.422742 328 Cl( 6) 2.522762 3.409566 3.422719 4.840471 3.422742 329 330 The following effective core potentials will be applied 331 --------------------------------------------------------------------- 332 Atom Valence Angular Power Exponents Coefficients 333 Electrons Momentum of R 334 --------------------------------------------------------------------- 335 Mo 14 F and up 336 0 537.966781 -0.046949 337 1 147.898294 -20.208008 338 2 45.735890 -106.211630 339 2 13.291147 -41.810737 340 2 4.705996 -4.205410 341 S-F 342 0 110.299176 2.806372 343 1 23.201465 44.516201 344 2 5.353013 82.778523 345 P-F 346 0 63.290140 4.942088 347 1 23.331530 25.860498 348 2 24.675942 132.470874 349 2 4.649304 57.314979 350 D-F 351 0 104.483998 3.005459 352 1 66.230724 26.363785 353 2 39.128318 183.384920 354 2 13.116444 98.445307 355 2 3.628026 22.490138 356 Cl 7 D and up 357 1 94.813000 -10.000000 358 2 165.644000 66.272917 359 2 30.831700 -28.968595 360 2 10.584100 -12.866337 361 2 3.770400 -1.710217 362 S-D 363 0 128.839100 3.000000 364 1 120.378600 12.852851 365 2 63.562200 275.672398 366 2 18.069500 115.677712 367 2 3.814200 35.060609 368 P-D 369 0 216.526300 5.000000 370 1 46.572300 7.479486 371 2 147.468500 613.032000 372 2 48.986900 280.800685 373 2 13.209600 107.878824 374 2 3.183100 15.343956 375 --------------------------------------------------------------------- 376 A cutoff of 1.0D-14 yielded 406 shell pairs 377 There are 2421 function pairs ( 2646 Cartesian) 378 Requested basis set is non-standard 379 Compound shells will be simplified 380 There are 30 shells and 68 basis functions 381 Number of Cartesian basis functions = 71 382 Maximum angular momentum = 2 383 Maximum degree of contraction = 6 384 Maximum number of momentum cases = 1 385 -------------------------------------------------------------------- 386 Atom I L Exponents Normalized Contraction Coefficients 387 -------------------------------------------------------------------- 388 1 1 0 2.361000E+00 -1.238257E+00 389 1.309000E+00 1.001061E+00 390 4.500000E-01 2.387500E-01 391 2 0 2.361000E+00 1.104885E+00 392 1.309000E+00 -9.908236E-01 393 4.500000E-01 -4.546856E-01 394 1.681000E-01 1.883174E-01 395 3 0 4.230000E-02 6.647607E-02 396 4 1 4.895000E+00 -9.426277E-01 397 1.044000E+00 1.059418E+00 398 3.877000E-01 1.732599E-01 399 5 1 4.995000E-01 -6.476116E-02 400 7.800000E-02 6.091963E-02 401 6 1 2.470000E-02 1.395762E-02 402 7 2 2.993000E+00 5.908248E-01 403 1.063000E+00 9.165410E-01 404 3.721000E-01 1.690613E-01 405 8 2 1.178000E-01 3.898645E-02 406 2 9 0 5.484672E+03 8.317352E-01 407 8.252350E+02 1.530807E+00 408 1.880470E+02 2.477149E+00 409 5.296450E+01 3.256280E+00 410 1.689757E+01 2.792894E+00 411 5.799635E+00 9.549377E-01 412 10 0 1.553962E+01 -6.179337E-01 413 3.599934E+00 -2.757210E-01 414 1.013762E+00 8.142076E-01 415 11 1 1.553962E+01 3.116946E+00 416 3.599934E+00 2.401437E+00 417 1.013762E+00 1.054361E+00 418 12 0 2.700058E-01 2.669561E-01 419 13 1 2.700058E-01 2.774319E-01 420 14 2 8.000000E-01 1.113825E+00 421 3 15 0 2.231000E+00 -6.375776E-01 422 4.720000E-01 5.090461E-01 423 16 0 1.631000E-01 1.829155E-01 424 17 1 6.296000E+00 -9.036138E-01 425 6.333000E-01 8.166725E-01 426 18 1 1.819000E-01 1.693289E-01 427 4 19 0 2.231000E+00 -6.375776E-01 428 4.720000E-01 5.090461E-01 429 20 0 1.631000E-01 1.829155E-01 430 21 1 6.296000E+00 -9.036138E-01 431 6.333000E-01 8.166725E-01 432 22 1 1.819000E-01 1.693289E-01 433 5 23 0 2.231000E+00 -6.375776E-01 434 4.720000E-01 5.090461E-01 435 24 0 1.631000E-01 1.829155E-01 436 25 1 6.296000E+00 -9.036138E-01 437 6.333000E-01 8.166725E-01 438 26 1 1.819000E-01 1.693289E-01 439 6 27 0 2.231000E+00 -6.375776E-01 440 4.720000E-01 5.090461E-01 441 28 0 1.631000E-01 1.829155E-01 442 29 1 6.296000E+00 -9.036138E-01 443 6.333000E-01 8.166725E-01 444 30 1 1.819000E-01 1.693289E-01 445 -------------------------------------------------------------------- 446 The following effective core potentials will be applied 447 --------------------------------------------------------------------- 448 Atom Valence Angular Power Exponents Coefficients 449 Electrons Momentum of R 450 --------------------------------------------------------------------- 451 Mo 14 F and up 452 0 537.966781 -0.046949 453 1 147.898294 -20.208008 454 2 45.735890 -106.211630 455 2 13.291147 -41.810737 456 2 4.705996 -4.205410 457 S-F 458 0 110.299176 2.806372 459 1 23.201465 44.516201 460 2 5.353013 82.778523 461 P-F 462 0 63.290140 4.942088 463 1 23.331530 25.860498 464 2 24.675942 132.470874 465 2 4.649304 57.314979 466 D-F 467 0 104.483998 3.005459 468 1 66.230724 26.363785 469 2 39.128318 183.384920 470 2 13.116444 98.445307 471 2 3.628026 22.490138 472 Cl 7 D and up 473 1 94.813000 -10.000000 474 2 165.644000 66.272917 475 2 30.831700 -28.968595 476 2 10.584100 -12.866337 477 2 3.770400 -1.710217 478 S-D 479 0 128.839100 3.000000 480 1 120.378600 12.852851 481 2 63.562200 275.672398 482 2 18.069500 115.677712 483 2 3.814200 35.060609 484 P-D 485 0 216.526300 5.000000 486 1 46.572300 7.479486 487 2 147.468500 613.032000 488 2 48.986900 280.800685 489 2 13.209600 107.878824 490 2 3.183100 15.343956 491 --------------------------------------------------------------------- 492 A cutoff of 1.0D-14 yielded 465 shell pairs 493 There are 2415 function pairs ( 2640 Cartesian) 494 Using a fitted effective core potential 495 Smallest overlap matrix eigenvalue = 1.55E-02 496 497 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 498 499 Standard Electronic Orientation quadrupole field applied 500 Nucleus-field energy = -0.0000000032 hartrees 501 Constructing guess Fock matrix from core Hamiltonian 502 Applying Wolfsberg-Helmholtz approximation 503 504 ----------------------------------------------------------------------- 505 General SCF calculation program by 506 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 507 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 508 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, 509 Bang C. Huynh 510 ----------------------------------------------------------------------- 511 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 512 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 513 Using SG-1 standard quadrature grid 514 A restricted SCF calculation will be 515 performed using DIIS, GDM 516 SCF converges when RMS gradient is below 1.0e-09 517 --------------------------------------- 518 Cycle Energy DIIS error 519 --------------------------------------- 520 1 -190.4876949332 1.37e-01 521 2 -172.1183025712 1.38e-01 522 3 -187.3040544054 1.21e-01 523 4 -199.8186032560 5.86e-02 524 5 -191.3725632272 9.49e-02 525 6 -201.8296842261 4.00e-02 526 7 -202.1026098678 3.54e-02 527 8 -201.9625930115 3.72e-02 528 9 -201.9770271406 3.70e-02 529 10 -202.3662753250 2.63e-02 530 11 -202.6003528086 1.95e-02 531 12 -202.7470395730 1.00e-02 532 13 -202.7849787454 6.06e-03 Done DIIS. Switching to GDM 533 --------------------------------------- 534 Cycle Energy RMS Gradient 535 --------------------------------------- 536 1 -202.7849787454 1.60e-01 Descent step 537 2 -202.3422023030 7.46e-01 Line search: overstep 538 3 -202.8011825717 7.23e-02 Normal BFGS step 539 4 -202.8030042528 4.67e-02 Normal BFGS step 540 5 -202.8061499789 2.42e-02 Normal BFGS step 541 6 -202.8067871904 6.25e-03 Normal BFGS step 542 7 -202.8068705472 1.86e-03 Normal BFGS step 543 8 -202.8068864268 1.33e-03 Normal BFGS step 544 9 -202.8068886991 1.05e-04 Normal BFGS step 545 10 -202.8068888165 7.53e-05 Normal BFGS step 546 11 -202.8068888307 1.63e-05 Normal BFGS step 547 12 -202.8068888311 4.50e-06 Normal BFGS step 548 13 -202.8068888312 2.31e-06 Normal BFGS step 549 14 -202.8068888312 4.01e-07 Normal BFGS step 550 15 -202.8068888312 5.98e-08 Normal BFGS step 551 16 -202.8068888312 8.50e-08 Normal BFGS step 552 17 -202.8068888312 1.94e-08 Normal BFGS step 553 18 -202.8068888312 1.19e-08 Normal BFGS step 554 19 -202.8068888312 3.38e-09 Normal BFGS step 555 20 -202.8068888312 1.49e-09 Normal BFGS step 556 21 -202.8068888312 3.31e-10 Convergence criterion met 557 --------------------------------------- 558 SCF time: CPU 14.88s wall 15.00s 559 SCF energy in the final basis set = -202.8068888312 560 Total energy in the final basis set = -202.8068888312 561 562 -------------------------------------------------------------- 563 Orbital Energies (a.u.) and Symmetries 564 -------------------------------------------------------------- 565 566 Alpha MOs, Restricted 567 -- Occupied -- 568-18.887 -2.222 -1.289 -1.225 -1.225 -0.623 -0.449 -0.437 569 1 A' 2 A' 3 A' 1 A" 4 A' 5 A' 6 A' 2 A" 570 -0.437 -0.435 -0.107 -0.086 -0.086 -0.046 -0.032 -0.023 571 7 A' 8 A' 9 A' 3 A" 10 A' 11 A' 12 A' 4 A" 572 -0.016 -0.016 0.000 0.017 0.017 0.025 0.029 0.029 573 5 A" 13 A' 14 A' 6 A" 15 A' 16 A' 17 A' 7 A" 574 0.047 0.119 575 8 A" 9 A" 576 -- Virtual -- 577 0.235 0.235 0.262 0.264 0.277 0.278 0.278 0.338 578 10 A" 18 A' 19 A' 20 A' 21 A' 11 A" 22 A' 23 A' 579 0.496 0.524 0.524 0.679 0.688 0.688 0.706 0.736 580 24 A' 12 A" 25 A' 13 A" 14 A" 26 A' 27 A' 28 A' 581 0.942 0.988 1.036 1.036 1.062 1.069 1.078 1.078 582 29 A' 15 A" 16 A" 30 A' 31 A' 32 A' 17 A" 33 A' 583 1.143 1.152 1.152 1.159 1.255 1.372 1.372 1.687 584 34 A' 18 A" 35 A' 19 A" 36 A' 20 A" 37 A' 38 A' 585 2.084 2.095 2.095 2.119 2.216 5.301 7.537 8.970 586 21 A" 22 A" 39 A' 40 A' 41 A' 42 A' 43 A' 44 A' 587 8.971 10.161 588 23 A" 45 A' 589 590 Beta MOs, Restricted 591 -- Occupied -- 592-18.887 -2.222 -1.289 -1.225 -1.225 -0.623 -0.449 -0.437 593 1 A' 2 A' 3 A' 1 A" 4 A' 5 A' 6 A' 2 A" 594 -0.437 -0.435 -0.107 -0.086 -0.086 -0.046 -0.032 -0.023 595 7 A' 8 A' 9 A' 3 A" 10 A' 11 A' 12 A' 4 A" 596 -0.016 -0.016 0.000 0.017 0.017 0.025 0.029 0.029 597 5 A" 13 A' 14 A' 6 A" 15 A' 16 A' 17 A' 7 A" 598 0.047 0.119 599 8 A" 9 A" 600 -- Virtual -- 601 0.235 0.235 0.262 0.264 0.277 0.278 0.278 0.338 602 10 A" 18 A' 19 A' 20 A' 21 A' 11 A" 22 A' 23 A' 603 0.496 0.524 0.524 0.679 0.688 0.688 0.706 0.736 604 24 A' 12 A" 25 A' 13 A" 14 A" 26 A' 27 A' 28 A' 605 0.942 0.988 1.036 1.036 1.062 1.069 1.078 1.078 606 29 A' 15 A" 16 A" 30 A' 31 A' 32 A' 17 A" 33 A' 607 1.143 1.152 1.152 1.159 1.255 1.372 1.372 1.687 608 34 A' 18 A" 35 A' 19 A" 36 A' 20 A" 37 A' 38 A' 609 2.084 2.095 2.095 2.119 2.216 5.301 7.537 8.970 610 21 A" 22 A" 39 A' 40 A' 41 A' 42 A' 43 A' 44 A' 611 8.971 10.161 612 23 A" 45 A' 613 -------------------------------------------------------------- 614 615 Ground-State Mulliken Net Atomic Charges 616 617 Atom Charge (a.u.) 618 ---------------------------------------- 619 1 Mo 0.422851 620 2 O -0.509738 621 3 Cl -0.478274 622 4 Cl -0.478278 623 5 Cl -0.478283 624 6 Cl -0.478278 625 ---------------------------------------- 626 Sum of atomic charges = -2.000000 627 628 ----------------------------------------------------------------- 629 Cartesian Multipole Moments 630 ----------------------------------------------------------------- 631 Charge (ESU x 10^10) 632 -9.6064 633 Dipole Moment (Debye) 634 X -0.0001 Y 1.2988 Z -0.0000 635 Tot 1.2988 636 Quadrupole Moments (Debye-Ang) 637 XX -114.5148 XY 0.0000 YY -88.9858 638 XZ -0.0000 YZ -0.0000 ZZ -114.5148 639 Octopole Moments (Debye-Ang^2) 640 XXX -0.0019 XXY 17.9804 XYY -0.0001 641 YYY -1.1000 XXZ -0.0000 XYZ 0.0000 642 YYZ 0.0000 XZZ 0.0000 YZZ 17.9804 643 ZZZ -0.0000 644 Hexadecapole Moments (Debye-Ang^3) 645 XXXX -1237.2183 XXXY 0.0004 XXYY -233.0374 646 XYYY 0.0001 YYYY -342.7928 XXXZ -0.0000 647 XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 648 XXZZ -354.9395 XYZZ -0.0001 YYZZ -233.0373 649 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -1237.2174 650 ----------------------------------------------------------------- 651Archival summary: 6521\1\PPPXAM4\SP\ProcedureUnspecified\BasisUnspecified\o1l41(]+,1)\TueJul2111:54:452020TueJul2111:54:452020\0\\#,ProcedureUnspecified,BasisUnspecified,\\66,1\Mo\O,1,1.68969\Cl,1,2.52275,2,106.391\Cl,1,2.52276,2,106.391,3,-90.0001,0\Cl,1,2.52276,2,106.391,3,90.0001,0\Cl,1,2.52278,2,106.39,3,180,0\\\@ 653 654 Total job time: 15.67s(wall), 15.09s(cpu) 655 Tue Jul 21 11:54:45 2020 656 657 ************************************************************* 658 * * 659 * Thank you very much for using Q-Chem. Have a nice day. * 660 * * 661 ************************************************************* 662 663 664