Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.2899,-.7107,1.7887;-2.359,-.1381,-.0377;-1.1132,-.5826,-.9765;-3.5692,-.658,-.9253;-2.3818,1.4268,-.3171;4.863,-.9492,.5508;4.6561,1.1673,.6986;4.2138,.0677,.4627;2.1742,.9878,-.6149;.192,-.4038,-.596;2.8217,-.048,.067;.8383,.7707,-.9404;.852,-1.4179,.0789;2.1819,-1.2365,.3974;2.8046,2.2791,-1.0433;-4.0242,-2.0145,-.8639;-3.1705,2.3201,.4784;.3006,1.532,-1.4909;.3442,-2.3358,.3406;2.7121,-2.0204,.9193;2.9533,2.9535,-.2006;3.7707,2.1352,-1.5257;2.1524,2.7815,-1.7553;-4.1702,-2.3377,.1675;-3.3169,-2.6821,-1.3573;-4.9762,-2.0486,-1.3876;-2.9831,2.1724,1.5424;-4.2328,2.1859,.2731;-2.874,3.3279,.1991; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1537.7689336816 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 6.016e-06 Time for diagonalization 0.267 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.469 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.2899,-.7107,1.7887;-2.359,-.1381,-.0377;-1.1132,-.5826,-.9765;-3.5692,-.658,-.9253;-2.3818,1.4268,-.3171;4.863,-.9492,.5508;4.6561,1.1673,.6986;4.2138,.0677,.4627;2.1742,.9878,-.6149;.192,-.4038,-.596;2.8217,-.048,.067;.8383,.7707,-.9404;.852,-1.4179,.0789;2.1819,-1.2365,.3974;2.8046,2.2791,-1.0433;-4.0242,-2.0145,-.8639;-3.1705,2.3201,.4784;.3006,1.532,-1.4909;.3442,-2.3358,.3406;2.7121,-2.0204,.9193;2.9533,2.9535,-.2006;3.7707,2.1352,-1.5257;2.1524,2.7815,-1.7553;-4.1702,-2.3377,.1675;-3.3169,-2.6821,-1.3573;-4.9762,-2.0486,-1.3876;-2.9831,2.1724,1.5424;-4.2328,2.1859,.2731;-2.874,3.3279,.1991; 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" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.2899,-.7107,1.7887;-2.359,-.1381,-.0377;-1.1132,-.5826,-.9765;-3.5692,-.658,-.9253;-2.3818,1.4268,-.3171;4.863,-.9492,.5508;4.6561,1.1673,.6986;4.2138,.0677,.4627;2.1742,.9878,-.6149;.192,-.4038,-.596;2.8217,-.048,.067;.8383,.7707,-.9404;.852,-1.4179,.0789;2.1819,-1.2365,.3974;2.8046,2.2791,-1.0433;-4.0242,-2.0145,-.8639;-3.1705,2.3201,.4784;.3006,1.532,-1.4909;.3442,-2.3358,.3406;2.7121,-2.0204,.9193;2.9533,2.9535,-.2006;3.7707,2.1352,-1.5257;2.1524,2.7815,-1.7553;-4.1702,-2.3377,.1675;-3.3169,-2.6821,-1.3573;-4.9762,-2.0486,-1.3876;-2.9831,2.1724,1.5424;-4.2328,2.1859,.2731;-2.874,3.3279,.1991; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 1734 GEPOL Volume 1817.4692 GEPOL Surface-area 1021.6915 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71866994 1537.76893368 -3058.48760362 -5146.14688465 2087.65928103 -0.02247153 -3036.84294351 1516.12427358 2.00303036 71.999995332667 71.999995332667 143.999990665334 -108.017705579954 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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104.0319 104.3811 104.8301 105.6896 105.9416 106.1892 106.3276 106.3801 106.7669 106.8217 107.0494 107.3436 107.5498 107.9235 108.4207 108.8814 108.9873 109.4538 109.7415 110.4935 111.1290 111.2636 111.5157 111.7692 111.9922 112.4149 112.5428 112.5861 112.7701 113.2490 113.5397 113.8749 113.9802 114.1711 114.2885 115.2769 115.2986 115.9309 116.0601 116.2523 116.5382 116.8597 116.9314 116.9964 117.3607 117.5138 117.6633 118.1711 118.3545 118.4176 118.7828 119.3234 119.8021 120.1530 120.4971 121.2358 121.6389 122.9674 123.3187 124.0648 124.3339 124.9103 125.0534 125.2941 125.8578 126.0440 126.4521 126.9148 127.0516 127.3383 127.5028 127.9223 129.1302 129.8438 130.7978 131.0727 131.3273 131.6270 131.7450 132.3594 132.5858 132.7831 133.2142 133.6097 134.1660 134.2255 135.5879 136.3841 136.4594 136.5911 136.7280 137.2150 137.3629 137.9446 138.2737 138.8880 139.2230 139.3162 139.5848 140.4499 140.8759 140.9715 141.3151 141.7224 142.0981 142.1731 142.4348 142.8719 143.0479 143.4965 143.7230 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