Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S S P O O C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 222.60906099999994 AuxInfo=1/0/N:9,10,7,8,11,1,5,6,4,3,2/E:(1,2)(3,4)(7,8)/CRV:9.4,10.1/rA:23nClSS1P4OOCCCCCHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-1.3603,2.7075,-.4762;-1.7502,-.2688,-.5524;.2581,-.0824,2.2131;.1231,-.5574,.3558;.359,-2.1173,.121;1.0901,.2088,-.6595;.307,-2.7418,-1.1849;2.4159,.6499,-.2811;1.297,-3.8759,-1.2112;2.4122,2.1192,.0548;-2.2283,1.2987,.1894;-.7095,-3.1062,-1.3422;.5368,-2.0179,-1.9688;2.7937,.056,.5529;3.0455,.444,-1.1455;1.2344,-4.3782,-2.1764;2.3179,-3.5165,-1.0845;1.084,-4.6125,-.4368;1.8014,2.3269,.9323;3.4328,2.4364,.2707;2.0436,2.7182,-.7774;-3.2895,1.4255,-.0123;-2.0659,1.2742,1.2646; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 679 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 553 ENuc 1163.6677427397 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.740e-04 Time for diagonalization 0.095 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.165 sec 17 16 16 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 222.60906099999994 AuxInfo=1/0/N:9,10,7,8,11,1,5,6,4,3,2/E:(1,2)(3,4)(7,8)/CRV:9.4,10.1/rA:23nClSS1P4OOCCCCCHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-1.3603,2.7075,-.4762;-1.7502,-.2688,-.5524;.2581,-.0824,2.2131;.1231,-.5574,.3558;.359,-2.1173,.121;1.0901,.2088,-.6595;.307,-2.7418,-1.1849;2.4159,.6499,-.2811;1.297,-3.8759,-1.2112;2.4122,2.1192,.0548;-2.2283,1.2987,.1894;-.7095,-3.1062,-1.3422;.5368,-2.0179,-1.9688;2.7937,.056,.5529;3.0455,.444,-1.1455;1.2344,-4.3782,-2.1764;2.3179,-3.5165,-1.0845;1.084,-4.6125,-.4368;1.8014,2.3269,.9323;3.4328,2.4364,.2707;2.0436,2.7182,-.7774;-3.2895,1.4255,-.0123;-2.0659,1.2742,1.2646; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 222.60906099999994 AuxInfo=1/0/N:9,10,7,8,11,1,5,6,4,3,2/E:(1,2)(3,4)(7,8)/CRV:9.4,10.1/rA:23nClSS1P4OOCCCCCHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-1.3603,2.7075,-.4762;-1.7502,-.2688,-.5524;.2581,-.0824,2.2131;.1231,-.5574,.3558;.359,-2.1173,.121;1.0901,.2088,-.6595;.307,-2.7418,-1.1849;2.4159,.6499,-.2811;1.297,-3.8759,-1.2112;2.4122,2.1192,.0548;-2.2283,1.2987,.1894;-.7095,-3.1062,-1.3422;.5368,-2.0179,-1.9688;2.7937,.056,.5529;3.0455,.444,-1.1455;1.2344,-4.3782,-2.1764;2.3179,-3.5165,-1.0845;1.084,-4.6125,-.4368;1.8014,2.3269,.9323;3.4328,2.4364,.2707;2.0436,2.7182,-.7774;-3.2895,1.4255,-.0123;-2.0659,1.2742,1.2646; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 2.3800 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1360 GEPOL Volume 1767.8522 GEPOL Surface-area 925.0318 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -1946.32451431 1163.66774274 -3109.99225705 -4999.84578167 1889.85352462 -0.01896589 -3888.30600651 1941.98149220 2.00223639 60.999980240172 60.999980240172 121.999960480344 -109.897071598038 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.1099 -2421.0492 -2419.4733 -2103.2101 -524.4969 -524.4253 -282.1630 -281.2705 -281.1824 -279.2754 -279.1838 -260.3815 -219.5980 -218.0596 -199.2199 -198.9779 -198.9727 -184.4811 -163.9075 -163.8206 -163.6791 -162.3692 -162.2144 -162.2036 -134.2276 -134.2019 -134.1643 -32.6836 -31.5799 -26.9812 -24.9269 -23.9847 -23.7876 -22.8308 -20.9286 -20.2321 -20.0956 -18.2961 -17.1772 -16.4017 -16.1332 -15.7025 -15.0333 -14.8785 -14.6268 -14.2174 -13.8951 -13.4090 -13.2109 -12.9778 -12.8598 -12.2990 -11.9869 -11.4826 -11.4140 -11.2237 -10.9135 -10.7662 -9.9723 -9.4322 -9.2265 1.5646 2.4724 2.9247 2.9899 3.2942 3.6169 3.9990 4.1976 4.4924 4.6238 4.8582 5.1332 5.3441 5.4806 5.5574 5.6834 5.9236 6.0453 6.1547 6.2894 6.7284 6.8720 7.0698 7.3563 7.5164 7.8482 8.1718 8.2924 8.3648 8.4645 8.8141 9.0746 9.1288 9.6692 9.8091 9.9003 10.0832 10.2710 10.4266 10.7727 10.8888 11.2000 11.5571 11.6668 12.0382 12.1998 12.4059 12.6778 12.9403 13.0578 13.3914 13.5259 13.5881 13.6875 13.8280 13.8986 14.0437 14.2852 14.3908 14.5600 14.6318 14.7271 14.9018 15.2735 15.3609 15.4203 15.6732 15.9102 16.0820 16.1727 16.5468 16.6835 16.9122 17.1214 17.3643 17.8399 18.1733 18.4249 18.8259 19.0441 19.3938 19.4720 19.9308 20.1731 20.3685 20.4578 21.0409 21.4957 21.8785 22.3375 22.6521 22.8644 23.2139 23.7597 23.9804 24.4861 24.6571 24.7787 25.1172 25.6206 25.8466 26.0435 26.3237 26.5066 26.8881 27.0435 27.4319 27.5538 27.8417 28.0858 28.2343 28.5623 28.7194 29.4731 29.5455 29.9340 30.2486 30.5712 30.8725 31.2609 31.4283 31.6865 32.0019 32.2380 32.5307 32.6228 33.2547 33.3214 33.6845 33.9953 34.2622 34.4361 34.5571 34.7681 35.2901 35.6847 35.9749 36.1150 36.8723 37.2625 37.7085 38.0783 38.2973 38.7725 39.1197 39.4513 39.9641 40.4249 40.5262 40.8764 41.0278 41.3408 41.4635 41.5624 41.5719 41.8165 41.9859 42.1849 42.2830 42.6632 42.7874 43.0052 43.3203 43.5248 43.8960 43.9582 44.1410 44.5145 44.6054 44.7097 44.9343 45.1960 45.3147 45.6474 45.7597 46.1317 46.2044 46.6191 46.6629 47.0777 47.4604 47.5204 48.1363 48.4512 48.6075 48.9573 49.2672 49.8882 50.3488 50.6111 50.7685 51.5409 51.7107 51.7966 52.1484 52.5158 52.7200 53.2234 53.7708 53.8010 54.1126 54.1834 54.8604 55.1207 55.3434 55.9488 56.5006 56.6172 56.7926 57.7209 58.1568 58.4325 58.7380 58.8639 59.6325 59.7281 59.8494 60.0835 60.2993 60.6930 60.9950 61.7132 62.2665 62.5828 63.3629 63.6690 63.9938 64.1806 64.7025 64.8626 64.9395 65.3779 66.1259 66.2985 66.7614 67.2129 67.4714 67.9908 68.1674 69.9463 70.1134 70.4490 70.7701 70.9356 71.4460 71.7608 71.9885 72.3678 72.6868 72.7975 73.6076 73.9611 74.2751 74.4686 75.2337 76.4041 76.6061 77.1267 77.5509 78.0859 78.5503 78.9362 79.1152 79.5549 79.8187 80.5459 80.6061 81.1083 81.2339 81.4767 82.2479 82.6928 83.1699 83.5667 83.9931 84.0296 84.2847 84.5997 84.8213 85.3271 85.6735 85.7209 86.0960 86.2050 86.7777 86.9924 87.4320 87.6266 88.1852 88.3792 88.8181 89.1465 89.5745 89.8677 90.1579 90.4384 90.5379 90.7751 92.0717 92.1706 92.7022 93.4464 93.6534 93.9735 94.1317 95.1534 96.7316 97.2640 97.4616 97.5775 97.9031 98.2909 98.6127 98.9605 99.5165 100.1187 100.5322 100.5778 100.9931 101.1907 101.3261 101.5414 101.9450 102.1203 102.7849 103.4381 104.3433 104.7519 105.3053 105.4967 105.8954 106.1529 106.7608 107.0868 107.3958 107.5004 107.8143 108.4519 108.9243 109.3694 109.7937 110.0922 110.6493 110.9105 111.2254 111.5210 111.8133 112.6350 113.0869 113.3670 113.4549 113.5732 113.7729 114.0973 114.4743 114.6232 115.0610 115.2774 115.8921 116.5883 117.2790 117.4436 117.9830 118.8335 118.9729 119.7083 120.0703 121.4183 121.5016 121.8056 122.4342 122.8362 123.1104 126.5398 126.8950 127.1642 127.2924 128.1215 128.6329 128.8621 129.4905 129.9429 130.5696 131.1030 132.8522 133.1758 133.2928 133.5682 133.9936 134.4387 134.7546 134.8325 136.4872 136.7518 137.3281 138.4063 138.5189 141.0465 142.1548 142.4269 143.1962 143.4962 143.5345 143.8482 144.4738 144.4851 145.2077 147.1928 147.3129 147.4558 147.7444 148.1153 148.1889 148.2922 148.3655 148.5218 149.9238 150.1996 150.4119 150.7699 150.8302 152.2653 153.1547 153.9667 154.0045 154.4011 154.8560 155.6224 156.2290 156.5217 156.9369 157.8387 158.2194 159.4762 161.5007 161.6155 163.0943 164.4928 166.8604 167.5543 169.8057 170.9896 174.2187 176.8067 180.5632 183.0626 184.6811 186.2620 186.4235 187.0005 187.2320 187.5496 187.8352 188.9889 189.6719 190.2769 191.4707 191.7154 192.9295 194.5423 195.9783 197.0187 199.3559 200.1703 210.8259 218.0557 222.2558 222.8596 224.2615 225.3944 227.3814 231.1759 245.5277 246.7678 247.3818 254.6816 259.4211 260.4314 295.8669 297.5671 309.8719 433.9350 522.6083 528.7373 622.7849 635.7314 637.2020 646.5257 646.6761 692.3404 1201.4332 1203.8500 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S S P O O C C C C C H H H H H H H H H H H H -0.142823 -0.121977 -0.437409 0.625859 -0.352175 -0.339822 0.027698 0.058042 -0.248013 -0.243022 -0.103888 0.109612 0.112360 0.091388 0.108164 0.090722 0.087793 0.089862 0.073018 0.102057 0.086305 0.174887 0.151361 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S S P O O C C C C C H H H H H H H H H H H H 17.1428 16.1220 16.4374 14.3741 8.3522 8.3398 5.9723 5.9420 6.2480 6.2430 6.1039 0.8904 0.8876 0.9086 0.8918 0.9093 0.9122 0.9101 0.9270 0.8979 0.9137 0.8251 0.8486 17.0000 16.0000 16.0000 15.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1428 -0.1220 -0.4374 0.6259 -0.3522 -0.3398 0.0277 0.0580 -0.2480 -0.2430 -0.1039 0.1096 0.1124 0.0914 0.1082 0.0907 0.0878 0.0899 0.0730 0.1021 0.0863 0.1749 0.1514 1.1292 2.3146 2.0054 5.4511 2.1091 2.0578 3.8337 3.8218 3.9757 3.9262 4.0593 0.9886 0.9914 1.0097 0.9952 1.0054 1.0056 1.0029 1.0205 1.0117 1.0052 0.9835 1.0210 1.1292 2.3146 2.0054 5.4511 2.1091 2.0578 3.8337 3.8218 3.9757 3.9262 4.0593 0.9886 0.9914 1.0097 0.9952 1.0054 1.0056 1.0029 1.0205 1.0117 1.0052 0.9835 1.0210 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0598 1.1007 1.0678 1.8387 1.2156 1.1547 0.8410 0.8386 0.9838 0.9737 0.9730 0.9675 0.9915 0.9772 0.9827 0.9911 0.9925 0.9840 0.9859 0.9899 0.9495 0.9592 0 10 1 3 1 10 2 3 3 4 3 5 4 6 5 7 6 8 6 11 6 12 7 9 7 13 7 14 8 15 8 16 8 17 9 18 9 19 9 20 10 21 10 22 -0.010111871 -1946.334626180881 13.48948 -13.16079 0.32870 -9.64747 9.00606 -0.64141 -5.42876 3.92002 -1.50874 1.67205 4.25000