Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 23 24 25 26 27 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.1503,1.7727,1.5816;4.2214,-1.673,1.2324;.4287,3.1979,-1.5266;-2.4652,-.9399,-.378;-1.659,-.1217,-1.5143;-1.4214,-1.8776,.3662;-2.7082,.2034,.686;-3.6129,-1.6266,-.9933;.5599,.2082,-.6;-.6465,.7701,-1.2327;1.0063,.5901,.6625;1.2626,-.7917,-1.2692;2.1325,.0172,1.2341;2.3856,-1.3804,-.7198;2.8132,-.9612,.5305;-.81,2.0181,-1.6503;-1.126,-3.1878,-.1313;-3.1153,-.0717,2.0324;.9262,-1.1103,-2.2475;2.4656,.3264,2.2151;2.9199,-2.148,-1.2622;-1.7246,2.3582,-2.1184;-.3346,-3.5879,.4967;-.7765,-3.1588,-1.1635;-1.9987,-3.8366,-.0639;-4.0144,-.6879,2.0576;-3.3322,.8876,2.4946;-2.3195,-.564,2.5898; 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 1000 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 742 ENuc 2012.2159583370 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 7.100e-06 Time for diagonalization 0.216 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.406 sec 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.1503,1.7727,1.5816;4.2214,-1.673,1.2324;.4287,3.1979,-1.5266;-2.4652,-.9399,-.3779;-1.659,-.1217,-1.5143;-1.4214,-1.8776,.3662;-2.7082,.2034,.686;-3.6129,-1.6266,-.9933;.5599,.2082,-.6;-.6465,.7701,-1.2327;1.0063,.5901,.6625;1.2626,-.7917,-1.2692;2.1325,.0172,1.2341;2.3856,-1.3804,-.7198;2.8132,-.9612,.5305;-.81,2.0181,-1.6503;-1.126,-3.1878,-.1313;-3.1153,-.0717,2.0324;.9262,-1.1103,-2.2475;2.4656,.3264,2.2151;2.9199,-2.148,-1.2622;-1.7246,2.3582,-2.1184;-.3346,-3.5879,.4967;-.7765,-3.1588,-1.1635;-1.9987,-3.8366,-.0639;-4.0144,-.6879,2.0576;-3.3322,.8876,2.4946;-2.3195,-.564,2.5898; 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" 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.1503,1.7727,1.5816;4.2214,-1.673,1.2324;.4287,3.1979,-1.5266;-2.4652,-.9399,-.378;-1.659,-.1217,-1.5143;-1.4214,-1.8776,.3662;-2.7082,.2034,.686;-3.6129,-1.6266,-.9933;.5599,.2082,-.6;-.6465,.7701,-1.2327;1.0063,.5901,.6625;1.2626,-.7917,-1.2692;2.1325,.0172,1.2341;2.3856,-1.3804,-.7198;2.8132,-.9612,.5305;-.81,2.0181,-1.6503;-1.126,-3.1878,-.1313;-3.1153,-.0717,2.0324;.9262,-1.1103,-2.2475;2.4656,.3264,2.2151;2.9199,-2.148,-1.2622;-1.7246,2.3582,-2.1184;-.3346,-3.5879,.4967;-.7765,-3.1588,-1.1635;-1.9987,-3.8366,-.0639;-4.0144,-.6879,2.0576;-3.3322,.8876,2.4946;-2.3195,-.564,2.5898; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 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 1638 GEPOL Volume 2196.2853 GEPOL Surface-area 1159.5412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2410.15160547 2012.21595834 -4422.36756381 -7324.08338485 2901.71582104 -0.02614347 -4814.64936425 2404.49775878 2.00235136 84.000070840527 84.000070840527 168.000141681054 -144.460800393478 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 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84.3829 84.6064 84.7385 84.9396 85.4372 85.6148 85.9348 86.0499 86.0828 86.6979 86.9098 87.3349 87.6463 87.8657 87.9534 88.0242 88.2641 88.6847 88.9351 89.0947 89.3460 89.5016 89.5683 90.0945 90.2883 90.7900 90.8628 91.3062 91.9558 92.0754 92.1557 92.5350 92.9332 93.1057 93.3457 93.4141 93.5470 93.5635 94.0953 94.3347 94.4422 94.7607 95.1792 95.4655 95.8164 96.1275 96.4183 96.6233 96.7026 97.0952 97.1163 97.5440 97.8077 97.9872 98.3591 98.4780 98.8141 98.9162 99.3521 99.8386 100.3523 100.5723 100.5970 100.8584 101.1589 101.5820 101.7300 101.8564 102.1300 102.1449 102.4350 102.7570 103.3675 103.4835 104.2505 104.3207 104.8565 105.2870 105.8712 106.0895 106.3601 106.5072 106.7527 106.8463 107.3560 107.4057 107.7290 108.1293 108.1988 108.6719 108.9716 109.1182 109.5292 110.1087 110.4428 110.7977 111.9213 112.1427 112.3950 112.6248 112.8455 113.0660 113.1540 113.3886 113.8576 114.3932 114.4463 115.0882 115.5254 115.6642 116.2126 116.4707 116.8561 117.1693 117.4963 117.6065 117.6581 117.8867 117.9590 118.1014 118.7703 119.1391 119.2583 119.7371 120.1424 120.2584 120.7534 121.7605 122.3195 122.5394 123.4697 124.2850 124.9363 125.2356 125.8732 126.1994 126.3578 126.6426 127.0438 127.1535 127.6205 128.0318 129.3202 130.3506 131.5476 131.7558 132.4067 132.6009 132.9071 133.1028 134.1299 134.2762 134.8843 135.4460 136.0368 136.8098 136.8513 137.0808 137.3418 137.6464 138.2269 139.0700 139.5628 140.0605 140.3817 140.8977 141.3275 141.8494 142.1424 142.1973 142.8775 143.0796 143.5361 143.7894 144.1934 144.4222 144.8803 145.1697 146.0489 146.1610 146.3274 146.6706 146.8096 147.1363 147.6383 147.7434 148.0783 148.6270 148.7160 149.1261 149.3163 150.0027 150.8008 151.6292 152.2060 153.0327 153.2241 153.4359 153.6776 154.2258 155.1428 155.3148 155.5528 156.1376 156.1918 157.2237 158.7107 159.6973 160.4311 162.1998 162.6802 163.7931 165.3909 165.6060 167.7263 168.2965 168.8763 169.4753 171.5896 173.0174 174.8315 175.6607 176.3518 178.0469 179.9797 181.0035 182.1205 182.4022 183.5700 185.7530 186.2245 186.9878 190.0534 190.9824 191.2910 191.4969 192.2348 193.6657 196.8412 197.2474 200.4131 200.4791 202.1438 204.6928 221.4279 222.2316 222.8018 222.9011 223.2492 223.3246 223.7741 224.0571 224.6057 226.4823 227.1386 227.9300 229.0052 229.2107 230.3522 230.6269 232.6763 239.0403 294.7625 295.1677 296.5907 297.2033 297.5192 299.4116 311.7899 312.4220 313.5954 469.7145 611.3738 618.7435 622.6982 630.8936 632.9210 634.5186 634.9833 642.5780 643.8548 651.6895 706.7542 712.8971 717.1339 1194.0814 1201.4149 1202.6988 1205.5289 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 23 24 25 26 27 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H -0.060598 -0.075851 -0.071210 0.899423 -0.327774 -0.324834 -0.319815 -0.611414 0.041617 0.105969 0.028483 -0.165336 -0.119966 -0.139871 0.094877 -0.053152 -0.127640 -0.126236 0.154126 0.125166 0.146737 0.155221 0.129054 0.125675 0.134133 0.133820 0.129802 0.119596 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 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H 17.0606 17.0759 17.0712 14.1006 8.3278 8.3248 8.3198 8.6114 5.9584 5.8940 5.9715 6.1653 6.1200 6.1399 5.9051 6.0532 6.1276 6.1262 0.8459 0.8748 0.8533 0.8448 0.8709 0.8743 0.8659 0.8662 0.8702 0.8804 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0606 -0.0759 -0.0712 0.8994 -0.3278 -0.3248 -0.3198 -0.6114 0.0416 0.1060 0.0285 -0.1653 -0.1200 -0.1399 0.0949 -0.0532 -0.1276 -0.1262 0.1541 0.1252 0.1467 0.1552 0.1291 0.1257 0.1341 0.1338 0.1298 0.1196 1.2569 1.2273 1.2521 5.6089 2.0927 2.0489 2.0905 2.0179 3.5324 3.8058 3.9448 3.8756 4.0501 3.9768 3.8808 4.0725 3.8333 3.8330 1.0012 1.0198 1.0030 0.9986 0.9881 0.9842 1.0000 0.9928 0.9877 0.9928 1.2569 1.2273 1.2521 5.6089 2.0927 2.0489 2.0905 2.0179 3.5324 3.8058 3.9448 3.8756 4.0501 3.9768 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