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:-2.2433,.5415,-.9353;-1.5781,1.755,.8492;3.5917,-1.0762,.3096;-.1245,1.1402,-.7859;1.9435,.7819,.561;2.5624,-.2806,-.337;1.0577,1.7483,-.2167;4.2825,-1.892,-.6651;3.0647,-1.9043,1.3727;-3.5977,.5274,-.4748;-3.8567,-.5031,.6072;-1.3311,1.1875,-.1979;-3.4856,-1.9219,.2054;1.3566,.3356,1.3678;2.7437,1.3604,1.0308;3.0294,.227,-1.187;1.7687,-.922,-.7595;.7491,2.5684,.4298;1.629,2.1952,-1.0332;-.0323,.6269,-1.6484;4.7236,-1.2632,-1.4408;3.6314,-2.6279,-1.1641;5.0951,-2.4432,-.1884;2.3008,-2.6214,1.0303;2.6196,-1.2984,2.162;3.8727,-2.4789,1.829;-4.1816,.2877,-1.3647;-3.8985,1.5241,-.145;-3.3423,-.2244,1.529;-4.9262,-.4527,.8304;-3.7407,-2.6269,.9976;-4.0182,-2.2347,-.6951;-2.417,-2.027,.013; 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 846.8291283769 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 9.573e-05 Time for diagonalization 0.173 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 0.261 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:-2.2433,.5415,-.9353;-1.5781,1.755,.8492;3.5917,-1.0762,.3096;-.1245,1.1402,-.7859;1.9435,.7819,.561;2.5624,-.2806,-.337;1.0577,1.7483,-.2167;4.2825,-1.892,-.6651;3.0647,-1.9043,1.3727;-3.5977,.5274,-.4748;-3.8567,-.5031,.6072;-1.3311,1.1875,-.1979;-3.4856,-1.9219,.2054;1.3566,.3356,1.3678;2.7437,1.3604,1.0308;3.0294,.227,-1.187;1.7687,-.922,-.7595;.7491,2.5684,.4298;1.629,2.1952,-1.0332;-.0323,.6269,-1.6484;4.7236,-1.2632,-1.4408;3.6314,-2.6279,-1.1641;5.0951,-2.4432,-.1884;2.3008,-2.6214,1.0303;2.6196,-1.2984,2.162;3.8727,-2.4789,1.829;-4.1816,.2877,-1.3647;-3.8985,1.5241,-.145;-3.3423,-.2244,1.529;-4.9262,-.4527,.8304;-3.7407,-2.6269,.9976;-4.0182,-2.2347,-.6951;-2.417,-2.027,.013; 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:-2.2433,.5415,-.9353;-1.5781,1.755,.8492;3.5917,-1.0762,.3096;-.1245,1.1402,-.7859;1.9435,.7819,.561;2.5624,-.2806,-.337;1.0577,1.7483,-.2167;4.2825,-1.892,-.6651;3.0647,-1.9043,1.3727;-3.5977,.5274,-.4748;-3.8567,-.5031,.6072;-1.3311,1.1875,-.1979;-3.4856,-1.9219,.2054;1.3566,.3356,1.3678;2.7437,1.3604,1.0308;3.0294,.227,-1.187;1.7687,-.922,-.7595;.7491,2.5684,.4298;1.629,2.1952,-1.0332;-.0323,.6269,-1.6484;4.7236,-1.2632,-1.4408;3.6314,-2.6279,-1.1641;5.0951,-2.4432,-.1884;2.3008,-2.6214,1.0303;2.6196,-1.2984,2.162;3.8727,-2.4789,1.829;-4.1816,.2877,-1.3647;-3.8985,1.5241,-.145;-3.3423,-.2244,1.529;-4.9262,-.4527,.8304;-3.7407,-2.6269,.9976;-4.0182,-2.2347,-.6951;-2.417,-2.027,.013; 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 2007 GEPOL Volume 1438.4964 GEPOL Surface-area 905.7403 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06165686 846.82912838 -1461.89078523 -2515.34407669 1053.45329146 -0.02164887 -1227.26009436 612.19843750 2.00467695 51.999991087143 51.999991087143 103.999982174286 -59.907926481961 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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25.5589 25.7028 25.9655 26.3828 26.8464 27.0482 27.3341 27.6259 27.7743 28.2008 28.4278 28.6313 28.7664 28.8198 29.0663 29.2202 29.2714 29.3743 29.5229 29.8172 29.9455 30.2957 30.3623 30.4754 30.8042 30.9053 31.3547 31.7691 32.1027 32.1404 32.3890 32.5657 32.6868 33.0955 33.1731 33.5150 33.6853 33.9542 34.3692 34.4695 34.6053 34.7756 34.9135 35.1441 35.3525 35.5633 35.7531 35.9278 36.0966 36.2887 36.6154 36.9319 37.1418 37.3489 37.7547 37.9754 38.1366 38.5407 38.8644 39.2902 39.4910 39.6808 39.8687 40.2025 40.4692 40.6874 40.8664 40.9837 41.1181 41.3667 41.5132 41.6768 41.8493 42.0195 42.1699 42.2792 42.3959 42.5758 42.7521 42.9479 43.1292 43.3472 43.7076 43.8679 44.1444 44.1779 44.4381 44.7046 44.9708 45.0703 45.3233 45.6515 45.7549 45.9909 46.4049 46.4951 46.9440 47.1014 47.2327 47.6534 47.7245 47.9611 48.4175 48.5208 48.9791 49.4816 49.9430 50.7451 51.0009 51.1946 51.6586 52.2734 52.6999 53.0280 53.6766 54.0021 54.7271 55.0671 55.5841 56.4653 56.8249 56.9383 57.6098 57.9231 58.5449 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