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:-2.8505,.41,-1.2528;-.8192,.877,.9268;1.82,-.9285,1.6352;.7654,-.2694,.1696;.1311,-1.3242,-.8431;1.4834,.6446,-.9243;-.2594,-2.6526,-.4405;2.5677,1.5412,-.6078;-1.4111,-2.6877,.5336;2.1465,2.7486,.1935;-1.6105,1.4998,-.5704;-.5306,-3.1439,-1.3733;.6113,-3.1675,-.0306;3.3515,.985,-.09;2.9572,1.8427,-1.5788;-2.2807,-2.1523,.1561;-1.6971,-3.7295,.6853;-1.1447,-2.2776,1.5075;2.999,3.4258,.2637;1.3304,3.2913,-.2841;1.8484,2.4924,1.2096;-2.1076,2.4273,-.2953;-.8828,1.7145,-1.3473; 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 1175.9508173452 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 2.684e-04 Time for diagonalization 0.101 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.148 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:-2.8505,.41,-1.2528;-.8191,.877,.9268;1.82,-.9285,1.6352;.7654,-.2694,.1696;.1311,-1.3242,-.8431;1.4834,.6446,-.9243;-.2594,-2.6526,-.4405;2.5677,1.5412,-.6078;-1.4111,-2.6877,.5336;2.1465,2.7486,.1935;-1.6105,1.4998,-.5704;-.5306,-3.1439,-1.3733;.6113,-3.1675,-.0306;3.3515,.985,-.09;2.9572,1.8427,-1.5788;-2.2807,-2.1523,.1561;-1.6971,-3.7295,.6853;-1.1447,-2.2776,1.5075;2.999,3.4258,.2637;1.3305,3.2913,-.2841;1.8484,2.4924,1.2096;-2.1076,2.4273,-.2953;-.8828,1.7145,-1.3473; 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 "1-OCTANOL" 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:-2.8505,.41,-1.2528;-.8192,.877,.9268;1.82,-.9285,1.6352;.7654,-.2694,.1696;.1311,-1.3242,-.8431;1.4834,.6446,-.9243;-.2594,-2.6526,-.4405;2.5677,1.5412,-.6078;-1.4111,-2.6877,.5336;2.1465,2.7486,.1935;-1.6105,1.4998,-.5704;-.5306,-3.1439,-1.3733;.6113,-3.1675,-.0306;3.3515,.985,-.09;2.9572,1.8427,-1.5788;-2.2807,-2.1523,.1561;-1.6971,-3.7295,.6853;-1.1447,-2.2776,1.5075;2.999,3.4258,.2637;1.3304,3.2913,-.2841;1.8484,2.4924,1.2096;-2.1076,2.4273,-.2953;-.8828,1.7145,-1.3473; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 2.3800 2.4900 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1338 GEPOL Volume 1774.2020 GEPOL Surface-area 906.0872 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -1946.33355892 1175.95081735 -3122.28437627 -5024.13981796 1901.85544170 -0.01493521 -3888.31261179 1941.97905287 2.00224230 61.000001743653 61.000001743653 122.000003487307 -109.902026926051 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 -2765.0793 -2420.9622 -2419.4830 -2103.1866 -524.4774 -524.4439 -282.1382 -281.2529 -281.2217 -279.3014 -279.2373 -260.3509 -219.5063 -218.0668 -199.1893 -198.9478 -198.9419 -184.4587 -163.8206 -163.7222 -163.5895 -162.3714 -162.2214 -162.2164 -134.1894 -134.1860 -134.1510 -32.7484 -31.5848 -26.9019 -24.8360 -23.9934 -23.7074 -22.9899 -21.0960 -20.3418 -20.1448 -17.8512 -16.8466 -16.5440 -16.2259 -15.4219 -15.2249 -15.0090 -14.7163 -14.4972 -14.1493 -13.4200 -13.0798 -12.8851 -12.8072 -12.4975 -11.9320 -11.6174 -11.3264 -11.0570 -10.8681 -10.6286 -9.8814 -9.3811 -9.2852 1.9301 2.2447 2.6088 3.1242 3.3420 3.8081 3.8913 4.1446 4.4982 4.6062 4.8745 4.9786 5.2221 5.3581 5.6383 5.7412 5.8375 6.0406 6.0667 6.3010 6.6027 7.0276 7.2541 7.7607 7.8006 7.9204 8.0805 8.2254 8.5860 8.6567 8.7224 8.9547 9.1510 9.5772 9.6679 9.9824 10.0287 10.3854 10.5518 10.6997 11.0536 11.2802 11.4931 12.1647 12.2177 12.4631 12.7560 12.8898 13.0500 13.1889 13.3221 13.4021 13.5452 13.7818 13.9531 14.0292 14.1106 14.1531 14.4684 14.4841 14.6761 14.7991 14.9813 15.2056 15.3146 15.6070 15.6981 15.9202 16.0368 16.3877 16.4401 16.8024 16.9836 17.7178 17.7918 17.9930 18.6049 18.8706 19.0020 19.2493 19.4237 19.7642 19.9612 20.4274 20.5497 20.9814 21.3470 21.4083 21.8602 22.0172 22.3221 22.5877 23.1293 23.4592 23.8278 24.2592 24.5931 24.6298 24.7608 25.3700 25.7360 26.1304 26.4872 26.7906 26.8799 27.1883 27.7954 27.8696 28.1785 28.3746 28.4659 28.9741 29.0832 29.6007 29.7222 30.4861 30.6850 30.7357 30.9751 31.1514 31.3237 31.7577 32.0944 32.3450 32.4707 32.8468 33.1806 33.4616 33.6102 33.9788 34.3953 34.7532 35.0676 35.1495 35.4187 35.6554 35.8694 36.7281 36.9759 37.2907 37.7664 37.9206 38.2895 38.9442 39.3721 39.7825 40.0254 40.2531 40.4131 40.6073 40.7230 41.0471 41.1617 41.4054 41.6103 42.2214 42.4113 42.6169 42.7058 42.9357 42.9614 43.0982 43.3603 43.7633 44.0558 44.2676 44.5140 44.7980 44.9598 45.1028 45.2971 45.4768 45.7286 45.9492 46.0683 46.2589 46.5016 46.6447 47.0046 47.2291 47.6832 47.7297 48.0625 48.5772 48.6566 49.6654 49.9020 50.1673 50.4681 50.6944 51.0073 51.5815 51.8409 52.0781 52.1663 52.4798 53.2221 53.4023 54.0432 54.1235 54.2583 54.5987 55.1708 55.2885 55.9740 56.0482 56.6580 56.7478 57.0762 57.3794 57.6061 58.4014 58.8036 58.9488 59.1381 59.4979 59.6989 59.8629 60.1961 60.5831 61.9453 62.1263 62.2387 62.6633 62.9818 63.1857 63.7909 64.1381 64.4487 64.7358 65.1339 65.6793 65.9354 66.1764 66.5091 66.9865 67.8312 68.9313 69.1570 69.8860 70.1069 70.5144 70.7474 71.1172 71.3342 72.2791 72.6199 73.2931 73.5472 73.9570 74.2709 74.3870 74.8237 74.9319 75.2619 75.7449 76.1231 76.8792 77.6310 78.2138 78.7516 79.2625 79.4177 79.4735 79.9430 80.4845 80.8323 80.8974 81.1351 81.4755 81.6241 82.0877 82.9190 83.1453 83.3060 83.6104 84.0337 84.1499 85.0409 85.4324 85.6497 85.9553 86.2155 86.6152 87.0710 87.0977 87.8802 88.0400 88.1954 88.6901 88.9095 89.3177 89.6110 90.1190 90.2916 90.5943 91.0653 91.1307 91.4462 91.7802 92.7982 93.5529 94.0770 94.2419 94.6650 95.0682 97.1808 97.3801 97.6560 97.7834 98.0266 98.3545 98.6235 99.1581 99.7316 100.0852 100.2861 100.5116 100.7607 101.1502 101.4222 101.7211 102.0361 102.5416 102.6903 102.8615 104.0373 105.0202 105.1640 105.5268 106.3660 106.4570 106.5860 106.6277 107.0324 107.4902 107.8365 108.8613 109.1121 109.2910 109.8818 110.1891 110.9165 111.0187 111.7255 111.8715 112.0471 112.3797 112.9095 113.2416 113.6834 113.7405 113.8371 114.0007 114.5713 114.9038 115.2024 115.5569 116.5863 117.4793 117.6838 117.9673 118.5154 118.8353 118.9170 119.6901 119.9743 121.2536 121.4341 122.3313 122.3623 122.6856 123.1950 126.3204 126.3394 126.9057 127.1821 128.0878 128.1882 128.6617 129.3624 129.4941 130.6071 131.3073 133.1460 133.5636 133.7360 133.8094 134.2100 134.2504 135.0110 135.3373 136.6498 136.7947 137.6385 138.4404 138.5553 141.1315 141.3672 142.3808 143.1726 143.2801 143.7328 144.0131 144.5195 144.8106 145.2806 147.0339 147.1700 147.6098 148.2762 148.3186 148.4300 148.5233 148.5662 148.9231 149.6800 149.7756 150.6470 150.9232 152.1845 152.3535 153.0020 153.2327 154.1276 154.7063 154.8620 155.4100 155.9934 156.7188 156.8340 158.0428 158.1766 159.3707 161.7494 162.7388 163.5809 165.2065 166.6963 168.3046 168.9765 170.2761 174.5909 180.8408 182.0338 183.2021 183.4912 184.2539 186.4286 187.0040 187.5718 187.7559 188.5852 188.9123 189.8848 190.7686 191.0747 191.2641 192.4683 194.9335 196.5812 197.3693 200.7753 201.6276 210.6365 219.6373 222.4268 222.6115 224.3152 225.3220 227.3438 230.6809 246.3705 247.4433 248.3354 254.4341 259.0191 260.0474 296.0841 297.5992 310.0432 432.0639 523.3328 528.9328 623.7055 635.9596 636.0083 646.5966 646.7964 691.8135 1201.5966 1204.6210 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 -0.147055 -0.112106 -0.435549 0.621259 -0.335605 -0.343858 0.029398 0.036476 -0.248707 -0.256014 -0.097944 0.112999 0.098103 0.098080 0.110898 0.086289 0.104061 0.078547 0.105205 0.092274 0.082726 0.171710 0.148814 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 17.1471 16.1121 16.4355 14.3787 8.3356 8.3439 5.9706 5.9635 6.2487 6.2560 6.0979 0.8870 0.9019 0.9019 0.8891 0.9137 0.8959 0.9215 0.8948 0.9077 0.9173 0.8283 0.8512 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 -0.1471 -0.1121 -0.4355 0.6213 -0.3356 -0.3439 0.0294 0.0365 -0.2487 -0.2560 -0.0979 0.1130 0.0981 0.0981 0.1109 0.0863 0.1041 0.0785 0.1052 0.0923 0.0827 0.1717 0.1488 1.1252 2.2995 2.0245 5.4529 2.1026 2.1027 3.8466 3.8402 3.8862 3.9036 4.0257 0.9903 1.0102 1.0110 0.9916 1.0202 1.0122 1.0161 1.0114 1.0034 1.0124 0.9895 1.0205 1.1252 2.2995 2.0245 5.4529 2.1026 2.1027 3.8466 3.8402 3.8862 3.9036 4.0257 0.9903 1.0102 1.0110 0.9916 1.0202 1.0122 1.0161 1.0114 1.0034 1.0124 0.9895 1.0205 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0427 1.0844 1.0317 1.8244 1.1983 1.1895 0.8603 0.8588 0.9509 0.9764 0.9996 0.9513 0.9981 0.9775 0.9869 0.9835 0.9836 0.9827 0.9888 0.9837 0.9507 0.9671 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 -0.011236594 -1946.344795516153 7.22897 -7.22794 0.00103 1.25439 -0.27470 0.97969 0.21792 -1.04636 -0.82844 1.28301 3.26115