Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 28 29 30 31 32 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.3804,.2481,.5283;-.4854,1.2895,-1.2536;1.6994,-.8685,-.1757;.3157,1.6311,.8529;2.7648,1.3102,.453;2.6781,.1471,-.5288;1.5649,2.2511,.4661;2.0979,-1.6442,.9757;1.4081,-1.7303,-1.2976;-2.3773,-.3526,-.3008;-3.24,-1.2373,.5725;-.4956,1.0597,-.059;-4.3527,-1.8852,-.2382;2.9619,.9523,1.4676;3.6392,1.9087,.1817;3.6834,-.2963,-.6419;2.414,.5444,-1.5128;1.7636,3.0689,1.1614;1.433,2.7084,-.5141;.2824,1.2464,1.7855;1.313,-2.3573,1.2347;2.2509,-1.0091,1.8486;3.0271,-2.2161,.8161;2.2813,-2.301,-1.655;1.0301,-1.1462,-2.1379;.6373,-2.4537,-1.0244;-1.9071,-.9428,-1.0924;-2.9861,.4213,-.7773;-2.6213,-2.0101,1.0362;-3.6723,-.6447,1.3831;-3.9548,-2.4931,-1.0528;-4.9629,-2.5366,.3874;-5.0157,-1.1375,-.6774; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 898.5804924087 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 1.167e-04 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.086 sec Total time needed 0.258 sec 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.3804,.2481,.5283;-.4854,1.2895,-1.2536;1.6994,-.8685,-.1757;.3157,1.6311,.8529;2.7648,1.3102,.453;2.6781,.1471,-.5288;1.5649,2.2511,.4661;2.0979,-1.6442,.9757;1.4081,-1.7303,-1.2976;-2.3773,-.3526,-.3008;-3.24,-1.2373,.5725;-.4956,1.0597,-.059;-4.3527,-1.8852,-.2382;2.9619,.9523,1.4676;3.6392,1.9087,.1817;3.6834,-.2963,-.6419;2.414,.5444,-1.5128;1.7636,3.0689,1.1614;1.433,2.7084,-.5141;.2824,1.2464,1.7855;1.313,-2.3573,1.2347;2.2509,-1.0091,1.8486;3.0271,-2.2161,.8161;2.2813,-2.301,-1.655;1.0301,-1.1462,-2.1379;.6373,-2.4537,-1.0244;-1.9071,-.9428,-1.0924;-2.9861,.4213,-.7773;-2.6213,-2.0101,1.0362;-3.6723,-.6447,1.3831;-3.9548,-2.4931,-1.0528;-4.9629,-2.5366,.3874;-5.0157,-1.1375,-.6774; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.3804,.2481,.5283;-.4854,1.2895,-1.2536;1.6994,-.8685,-.1757;.3157,1.6311,.8529;2.7648,1.3102,.453;2.6781,.1471,-.5288;1.5649,2.2511,.4661;2.0979,-1.6442,.9757;1.4081,-1.7303,-1.2976;-2.3773,-.3526,-.3008;-3.24,-1.2373,.5725;-.4956,1.0597,-.059;-4.3527,-1.8852,-.2382;2.9619,.9523,1.4676;3.6392,1.9087,.1817;3.6834,-.2963,-.6419;2.414,.5444,-1.5128;1.7636,3.0689,1.1614;1.433,2.7084,-.5141;.2824,1.2464,1.7855;1.313,-2.3573,1.2347;2.2509,-1.0091,1.8486;3.0271,-2.2161,.8161;2.2813,-2.301,-1.655;1.0301,-1.1462,-2.1379;.6373,-2.4537,-1.0244;-1.9071,-.9428,-1.0924;-2.9861,.4213,-.7773;-2.6213,-2.0101,1.0362;-3.6723,-.6447,1.3831;-3.9548,-2.4931,-1.0528;-4.9629,-2.5366,.3874;-5.0157,-1.1375,-.6774; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 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 1985 GEPOL Volume 1437.0290 GEPOL Surface-area 887.4144 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06031776 898.58049241 -1513.64081017 -2619.47332671 1105.83251653 -0.02093855 -1227.26080214 612.20048438 2.00467140 52.000053189331 52.000053189331 104.000106378662 -59.910294561526 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 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26.1081 26.3716 26.5455 26.9288 26.9560 27.2027 27.3927 27.7997 27.9863 28.2811 28.3741 28.6863 28.9070 28.9779 29.1022 29.3322 29.4653 29.8636 29.9539 30.2085 30.6317 30.6528 30.9293 31.1743 31.3454 31.5573 31.8463 32.2376 32.3065 32.5326 32.5916 32.9403 33.1263 33.3913 33.4543 33.5659 33.8674 34.3242 34.4879 34.7451 35.0463 35.1799 35.1942 35.5082 35.8166 35.8893 36.1029 36.4108 36.4974 36.7510 36.9241 37.1428 37.1796 37.5816 37.7570 38.0910 38.3475 38.9673 39.2734 39.6892 39.8789 40.0472 40.1674 40.3512 40.5736 40.6732 41.0692 41.1755 41.3002 41.5145 41.6117 41.9442 42.0287 42.4640 42.6307 42.7193 42.8638 42.9234 43.1567 43.2451 43.5096 43.6344 43.9962 44.1153 44.3293 44.5364 44.7493 44.9360 45.0431 45.4103 45.5226 45.5837 46.2987 46.8306 47.0554 47.2033 47.3398 47.5370 47.7855 48.4656 48.6693 48.9422 49.4077 49.7714 50.1360 50.4987 50.5604 51.2370 51.7711 51.9937 52.1786 52.9352 53.4485 53.5497 53.6526 54.8988 55.3795 55.5931 56.7164 57.0710 57.3715 57.7226 57.7594 58.4833 58.9396 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