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:-2.8158,-.2181,.9701;-1.142,.9385,-2.1996;-2.0352,-.3513,-.5267;.9923,-.4892,.8097;.8317,-1.5089,-.3159;2.2459,.3729,.6885;-.4794,-2.2987,-.2822;3.5557,-.4015,.7979;-1.6438,-1.6572,-1.0253;4.7948,.4872,.8661;5.046,1.2983,-.3973;-1.7187,.8454,-1.1233;-2.1873,1.9257,-.266;-2.7718,1.4916,.8609;1.0043,-1.0173,1.7698;.1257,.1745,.849;1.659,-2.2209,-.2636;.9321,-1.008,-1.2845;2.2227,1.1343,1.4756;2.208,.9195,-.2594;-.7636,-2.5139,.7532;-.3317,-3.274,-.7528;3.6601,-1.0906,-.0465;3.5198,-1.0283,1.6955;-2.5145,-2.3159,-1.0004;-1.3873,-1.519,-2.0753;4.7088,1.1631,1.7231;5.6689,-.1395,1.0644;5.9714,1.8718,-.3203;5.1356,.6503,-1.2723;4.244,2.0104,-.598;-2.0596,2.9646,-.5304;-3.2011,2.085,1.6554; 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 1032.5910476701 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 5.434e-05 Time for diagonalization 0.163 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.106 sec Total time needed 0.272 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:-2.8158,-.2181,.9701;-1.142,.9385,-2.1996;-2.0352,-.3513,-.5267;.9923,-.4892,.8097;.8317,-1.5089,-.3159;2.2459,.3729,.6885;-.4794,-2.2987,-.2822;3.5557,-.4015,.7979;-1.6438,-1.6572,-1.0253;4.7948,.4872,.8661;5.046,1.2983,-.3973;-1.7187,.8454,-1.1233;-2.1873,1.9257,-.266;-2.7718,1.4916,.8609;1.0043,-1.0173,1.7698;.1257,.1745,.849;1.659,-2.2209,-.2636;.9321,-1.008,-1.2845;2.2227,1.1343,1.4756;2.208,.9195,-.2594;-.7636,-2.5139,.7532;-.3317,-3.274,-.7528;3.6601,-1.0906,-.0465;3.5198,-1.0283,1.6955;-2.5145,-2.3159,-1.0004;-1.3873,-1.519,-2.0753;4.7088,1.1631,1.7231;5.6689,-.1395,1.0644;5.9714,1.8718,-.3203;5.1356,.6503,-1.2723;4.244,2.0104,-.598;-2.0596,2.9646,-.5304;-3.2011,2.085,1.6554; 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:-2.8158,-.2181,.9701;-1.142,.9385,-2.1996;-2.0352,-.3513,-.5267;.9923,-.4892,.8097;.8317,-1.5089,-.3159;2.2459,.3729,.6885;-.4794,-2.2987,-.2822;3.5557,-.4015,.7979;-1.6438,-1.6572,-1.0253;4.7948,.4872,.8661;5.046,1.2983,-.3973;-1.7187,.8454,-1.1233;-2.1873,1.9257,-.266;-2.7718,1.4916,.8609;1.0043,-1.0173,1.7698;.1257,.1745,.849;1.659,-2.2209,-.2636;.9321,-1.008,-1.2845;2.2227,1.1343,1.4756;2.208,.9195,-.2594;-.7636,-2.5139,.7532;-.3317,-3.274,-.7528;3.6601,-1.0906,-.0465;3.5198,-1.0283,1.6955;-2.5145,-2.3159,-1.0004;-1.3873,-1.519,-2.0753;4.7088,1.1631,1.7231;5.6689,-.1395,1.0644;5.9714,1.8718,-.3203;5.1356,.6503,-1.2723;4.244,2.0104,-.598;-2.0596,2.9646,-.5304;-3.2011,2.085,1.6554; 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 1317 GEPOL Volume 1749.2569 GEPOL Surface-area 915.6706 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.86113406 1032.59104767 -1991.45218173 -3359.89145536 1368.43927362 -0.01993030 -1914.36858863 955.50745457 2.00350984 58.000242524052 58.000242524052 116.000485048104 -75.344857319916 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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107.9504 108.1896 108.4628 108.5902 108.6587 108.8157 109.0696 109.2365 109.3216 109.5350 109.8073 109.9064 110.2825 110.6856 110.8400 111.1515 111.3228 111.5521 111.6707 112.1891 112.4118 112.5404 113.1383 113.3058 113.4251 113.6316 113.8135 113.9497 114.2664 114.4556 114.5342 114.7670 114.9970 115.2105 115.3643 115.5875 115.7561 116.0015 116.2497 116.4641 116.7890 117.0248 117.3528 117.4524 117.8763 117.9449 118.0893 118.1535 118.5558 118.7815 119.0584 119.1955 119.6339 119.7509 119.9550 120.1212 120.7129 120.7355 121.0226 121.1797 121.7438 121.8207 122.1519 122.4082 122.6386 122.8400 123.0039 123.4111 123.6623 123.9621 124.1031 124.9559 125.1209 125.4796 125.9677 126.4489 126.9728 126.9857 127.2653 127.5794 128.0584 128.2568 128.5912 128.8442 129.3972 129.7397 129.9305 130.1575 130.5139 130.7751 131.1315 131.3076 131.5118 131.9648 132.2523 132.8522 133.2743 133.7283 134.0673 134.6278 135.0242 135.3472 135.5236 135.8747 136.0074 136.2092 136.4800 136.5828 137.0015 137.3883 138.1357 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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 0.112314 -0.539694 -0.072208 -0.131454 -0.116929 -0.132818 -0.141325 -0.109675 -0.091862 -0.119012 -0.275709 0.295280 -0.262326 -0.056665 0.072126 0.047184 0.087966 0.070768 0.072762 0.063590 0.072655 0.089862 0.061099 0.069538 0.128399 0.101397 0.054639 0.068630 0.091072 0.079849 0.080301 0.158206 0.172039 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 15.8877 8.5397 7.0722 6.1315 6.1169 6.1328 6.1413 6.1097 6.0919 6.1190 6.2757 5.7047 6.2623 6.0567 0.9279 0.9528 0.9120 0.9292 0.9272 0.9364 0.9273 0.9101 0.9389 0.9305 0.8716 0.8986 0.9454 0.9314 0.9089 0.9202 0.9197 0.8418 0.8280 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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