Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O N C C 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 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.8311,.4856,1.2518;-1.5905,.4908,-2.506;-1.7919,-.1559,-.3161;2.1699,-2.0845,-.3943;.8023,-1.6419,-.907;2.5155,-1.6039,1.0173;-.3688,-2.1752,-.0922;2.3216,-.1089,1.2602;-1.7149,-1.5945,-.5064;3.1239,.8003,.3374;2.8707,2.2747,.6153;-1.6606,.7764,-1.3174;-1.6244,2.1014,-.7139;-1.6983,2.0749,.6251;2.9309,-1.732,-1.0962;2.2342,-3.1771,-.4183;.6881,-1.9645,-1.9459;.7709,-.5491,-.9329;3.5558,-1.8716,1.2283;1.9191,-2.1545,1.7508;-.2138,-1.9903,.9753;-.4315,-3.2618,-.1995;2.5931,.1121,2.2977;1.2589,.146,1.1793;-2.5247,-2.0676,.0521;-1.9099,-1.7779,-1.5627;4.191,.5813,.4468;2.8793,.591,-.7079;3.1364,2.5412,1.6405;3.4506,2.9157,-.0507;1.8166,2.5268,.4748;-1.5376,3.0001,-1.3056;-1.6928,2.914,1.3056; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1067.5208743601 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.621e-05 Time for diagonalization 0.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.134 sec Total time needed 0.311 sec 16 8 7 6 6 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.8311,.4856,1.2518;-1.5905,.4908,-2.506;-1.7919,-.1559,-.3161;2.1699,-2.0845,-.3943;.8023,-1.6419,-.907;2.5155,-1.6039,1.0173;-.3688,-2.1752,-.0922;2.3216,-.1089,1.2602;-1.7149,-1.5945,-.5064;3.1239,.8003,.3374;2.8707,2.2747,.6153;-1.6606,.7764,-1.3174;-1.6244,2.1014,-.7139;-1.6983,2.0749,.6251;2.9309,-1.732,-1.0962;2.2342,-3.1771,-.4183;.6881,-1.9645,-1.9459;.7709,-.5491,-.9329;3.5558,-1.8716,1.2283;1.9191,-2.1545,1.7508;-.2138,-1.9903,.9753;-.4315,-3.2618,-.1995;2.5931,.1121,2.2977;1.2589,.146,1.1793;-2.5247,-2.0676,.0521;-1.9099,-1.7779,-1.5627;4.191,.5813,.4468;2.8793,.591,-.7079;3.1364,2.5412,1.6405;3.4506,2.9157,-.0507;1.8166,2.5268,.4748;-1.5376,3.0001,-1.3056;-1.6928,2.914,1.3056; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.8311,.4856,1.2518;-1.5905,.4908,-2.506;-1.7919,-.1559,-.3161;2.1699,-2.0845,-.3943;.8023,-1.6419,-.907;2.5155,-1.6039,1.0173;-.3688,-2.1752,-.0922;2.3216,-.1089,1.2602;-1.7149,-1.5945,-.5064;3.1239,.8003,.3374;2.8707,2.2747,.6153;-1.6606,.7764,-1.3174;-1.6244,2.1014,-.7139;-1.6983,2.0749,.6251;2.9309,-1.732,-1.0962;2.2342,-3.1771,-.4183;.6881,-1.9645,-1.9459;.7709,-.5491,-.9329;3.5558,-1.8716,1.2283;1.9191,-2.1545,1.7508;-.2138,-1.9903,.9753;-.4315,-3.2618,-.1995;2.5931,.1121,2.2977;1.2589,.146,1.1793;-2.5247,-2.0676,.0521;-1.9099,-1.7779,-1.5627;4.191,.5813,.4468;2.8793,.591,-.7079;3.1364,2.5412,1.6405;3.4506,2.9157,-.0507;1.8166,2.5268,.4748;-1.5376,3.0001,-1.3056;-1.6928,2.914,1.3056; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 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! ( 0.4s) GEPOL surface points 1266 GEPOL Volume 1772.5923 GEPOL Surface-area 878.5640 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.6s -958.86254735 1067.52087436 -2026.38342171 -3429.50532399 1403.12190228 -0.02028894 -1914.37334557 955.51079822 2.00350781 57.999821357358 57.999821357358 115.999642714717 -75.348112974582 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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107.9105 108.2619 108.3290 108.4973 108.6854 108.9329 109.3747 109.5012 109.6983 109.8340 110.0641 110.2952 110.3556 110.5578 110.8081 111.2639 111.3657 111.9501 112.0433 112.2203 112.3111 112.5718 113.0669 113.4534 113.5864 113.6465 113.8251 114.1789 114.3646 114.5281 114.7031 114.7725 114.9615 115.1665 115.3165 115.5237 115.7212 116.0345 116.2259 116.3571 116.7848 116.9524 117.2258 117.7669 117.8904 117.9995 118.4082 118.7156 118.9523 119.2419 119.7347 119.8973 120.0296 120.1425 120.6649 120.9259 120.9922 121.1323 121.3872 121.5115 121.9295 122.0136 122.1882 122.5025 122.7708 123.2028 123.3738 123.4483 123.9208 124.0405 124.4039 124.7327 125.0658 125.2757 125.8865 126.2075 126.8329 127.2944 127.6594 127.9583 128.0272 128.5282 129.2597 129.5402 129.7317 130.1445 130.3586 130.4929 130.8067 131.1596 131.5585 131.6327 131.9888 132.2434 133.0558 133.2581 133.7138 133.8177 134.6795 134.8887 135.1557 135.5971 135.7483 135.9864 136.2019 136.5616 136.9353 137.3184 137.3887 137.6222 137.8561 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27 28 29 30 31 32 S O N C C 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 0.108617 -0.540960 -0.064856 -0.168970 -0.089646 -0.160470 -0.148491 -0.085096 -0.083368 -0.100819 -0.271785 0.293053 -0.260736 -0.058190 0.081162 0.076350 0.087163 0.047056 0.075978 0.077443 0.075239 0.085187 0.080071 0.017477 0.130065 0.101894 0.063903 0.059754 0.078946 0.092722 0.069278 0.158122 0.173909 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 S O N C C 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 15.8914 8.5410 7.0649 6.1690 6.0896 6.1605 6.1485 6.0851 6.0834 6.1008 6.2718 5.7069 6.2607 6.0582 0.9188 0.9236 0.9128 0.9529 0.9240 0.9226 0.9248 0.9148 0.9199 0.9825 0.8699 0.8981 0.9361 0.9402 0.9211 0.9073 0.9307 0.8419 0.8261 16.0000 8.0000 7.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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