Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 33 34 35 36 37 38 39 40 41 42 43 44 N N N C C 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 H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-3.0753,3.7649,.5953;-1.0379,4.9851,.6048;-2.8294,5.671,-.6638;-.0938,-2.2758,-.4947;.4111,-3.3818,.4237;-.9139,-1.217,.2326;1.1186,-4.5219,-.3054;-1.453,-.1414,-.7035;2.3708,-4.1259,-1.0854;-2.3718,.8811,-.0411;3.4785,-3.529,-.226;-1.6931,1.7307,1.0269;4.7604,-3.2586,-1.0036;-2.5863,2.8397,1.5871;5.8684,-2.68,-.137;-2.3326,4.7367,.2201;-.7019,-2.7195,-1.2918;.7504,-1.7905,-.996;-.4385,-3.8003,.9735;1.0709,-2.9534,1.1852;-.2981,-.763,1.0159;-1.7528,-1.6985,.7487;.4087,-4.9931,-.9934;1.3873,-5.295,.4222;-.615,.3807,-1.1798;-2.002,-.628,-1.5167;2.757,-5.0167,-1.5919;2.111,-3.4235,-1.8842;-2.7792,1.5371,-.8146;-3.2326,.3646,.3997;3.6969,-4.2088,.6059;3.1366,-2.5946,.2315;-.7748,2.1657,.6167;-1.3799,1.0997,1.8643;4.5467,-2.5729,-1.8298;5.1076,-4.1882,-1.4661;-3.4534,2.3681,2.0614;-2.0482,3.3329,2.4123;5.5701,-1.7293,.3102;6.1298,-3.357,.6791;6.777,-2.4986,-.7138;-.7312,5.9448,.5636;-.706,4.5089,1.4278;-2.1633,6.0724,-1.3065;-3.6733,5.3716,-1.1265; 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 1103 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 902 ENuc 1077.2227947027 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 3.443e-05 Time for diagonalization 0.345 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.300 sec Total time needed 0.650 sec 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-3.0753,3.7649,.5953;-1.0379,4.9851,.6048;-2.8294,5.671,-.6638;-.0938,-2.2758,-.4947;.4111,-3.3818,.4237;-.9139,-1.217,.2326;1.1186,-4.5219,-.3054;-1.453,-.1414,-.7035;2.3708,-4.1259,-1.0854;-2.3718,.8811,-.0411;3.4785,-3.529,-.226;-1.6931,1.7307,1.0269;4.7604,-3.2586,-1.0036;-2.5863,2.8397,1.5871;5.8684,-2.68,-.137;-2.3326,4.7367,.2201;-.7019,-2.7195,-1.2918;.7504,-1.7905,-.996;-.4385,-3.8003,.9735;1.0709,-2.9534,1.1852;-.2981,-.763,1.0159;-1.7528,-1.6985,.7487;.4087,-4.9931,-.9934;1.3873,-5.295,.4222;-.615,.3807,-1.1798;-2.002,-.628,-1.5167;2.757,-5.0167,-1.5919;2.111,-3.4235,-1.8842;-2.7792,1.5371,-.8146;-3.2326,.3646,.3997;3.6969,-4.2088,.6059;3.1366,-2.5946,.2315;-.7748,2.1657,.6167;-1.3799,1.0997,1.8643;4.5467,-2.5729,-1.8298;5.1076,-4.1882,-1.4661;-3.4534,2.3681,2.0614;-2.0482,3.3329,2.4123;5.5701,-1.7293,.3102;6.1298,-3.357,.6791;6.7769,-2.4986,-.7138;-.7312,5.9448,.5636;-.706,4.5089,1.4278;-2.1633,6.0724,-1.3065;-3.6733,5.3716,-1.1265; 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" 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-3.0753,3.7649,.5953;-1.0379,4.9851,.6048;-2.8294,5.671,-.6638;-.0938,-2.2758,-.4947;.4111,-3.3818,.4237;-.9139,-1.217,.2326;1.1186,-4.5219,-.3054;-1.453,-.1414,-.7035;2.3708,-4.1259,-1.0854;-2.3718,.8811,-.0411;3.4785,-3.529,-.226;-1.6931,1.7307,1.0269;4.7604,-3.2586,-1.0036;-2.5863,2.8397,1.5871;5.8684,-2.68,-.137;-2.3326,4.7367,.2201;-.7019,-2.7195,-1.2918;.7504,-1.7905,-.996;-.4385,-3.8003,.9735;1.0709,-2.9534,1.1852;-.2981,-.763,1.0159;-1.7528,-1.6985,.7487;.4087,-4.9931,-.9934;1.3873,-5.295,.4222;-.615,.3807,-1.1798;-2.002,-.628,-1.5167;2.757,-5.0167,-1.5919;2.111,-3.4235,-1.8842;-2.7792,1.5371,-.8146;-3.2326,.3646,.3997;3.6969,-4.2088,.6059;3.1366,-2.5946,.2315;-.7748,2.1657,.6167;-1.3799,1.0997,1.8643;4.5467,-2.5729,-1.8298;5.1076,-4.1882,-1.4661;-3.4534,2.3681,2.0614;-2.0482,3.3329,2.4123;5.5701,-1.7293,.3102;6.1298,-3.357,.6791;6.777,-2.4986,-.7138;-.7312,5.9448,.5636;-.706,4.5089,1.4278;-2.1633,6.0724,-1.3065;-3.6733,5.3716,-1.1265; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 2692 GEPOL Volume 1913.5692 GEPOL Surface-area 1178.7484 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -677.22969337 1077.22279470 -1754.45248808 -3052.72440793 1298.27191985 -0.02292499 -1351.00888771 673.77919433 2.00512111 64.000152905043 64.000152905043 128.000305810086 -69.479367055147 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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10.1361 10.2395 10.4058 10.6474 10.6768 10.8882 10.8976 11.1189 11.2879 11.5332 11.6213 11.8480 12.0487 12.0637 12.2601 12.5533 12.7294 12.8718 13.0903 13.1010 13.1481 13.4050 13.4779 13.5083 13.6098 13.7157 13.8212 14.0378 14.1640 14.1847 14.3173 14.3623 14.4578 14.4613 14.5173 14.6168 14.6903 14.7804 14.9153 15.0794 15.1221 15.1699 15.1962 15.2756 15.3917 15.4274 15.6464 15.6882 15.8895 15.9449 16.0086 16.0383 16.1716 16.2027 16.3400 16.3612 16.6017 16.6918 16.8854 17.0774 17.1682 17.2869 17.4517 17.5936 17.9720 18.0925 18.3262 18.3730 18.6482 18.7257 18.9667 19.2065 19.3132 19.5854 19.7530 20.0198 20.2201 20.5778 20.8216 20.8423 20.9284 21.4341 21.5109 21.8463 22.0606 22.2951 22.3999 22.4422 22.6885 22.9194 23.1269 23.2901 23.4694 23.5509 23.6282 23.7279 23.9345 24.1923 24.2206 24.8801 25.0586 25.2529 25.3212 25.4247 25.5523 25.9385 26.0872 26.2111 26.3609 26.8364 27.0505 27.3472 27.5667 27.7973 27.9073 28.1902 28.3854 28.6934 28.7770 28.9320 29.2499 29.3963 29.8987 29.9881 30.2016 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107.0611 107.1871 107.2365 107.5033 107.6654 107.7144 108.0169 108.0758 108.1763 108.4182 108.6444 108.7583 108.8971 108.9883 109.1133 109.2011 109.4108 109.4508 109.6701 109.8060 110.0321 110.1743 110.2198 110.4464 110.8132 110.9530 111.0369 111.1527 111.2093 111.4165 111.5084 111.5570 111.8851 111.9718 112.1014 112.2515 112.3257 112.6212 112.7415 112.8395 112.8840 112.9918 113.1668 113.2897 113.6404 113.6629 113.8077 114.0913 114.1437 114.3204 114.5130 114.6079 114.6792 114.9794 115.1499 115.2694 115.3527 115.4703 115.7014 115.9187 116.0086 116.1432 116.2545 116.5992 116.9021 116.9949 117.3135 117.5614 117.6935 117.8959 117.9752 118.0598 118.3382 118.4176 118.6967 118.9159 118.9693 119.0566 119.1810 119.4907 119.5836 119.8316 119.8506 119.9107 120.1683 120.3301 120.5650 120.7567 120.8800 120.9949 121.2499 121.3979 121.4989 121.6433 121.6884 121.8019 122.1442 122.2827 122.3557 122.7080 122.8275 123.1328 123.1918 123.4212 123.9225 124.0534 124.1928 124.3868 124.5905 124.8017 125.0679 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