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:-2.8819,.1122,-.9646;-.6486,.6352,2.0227;-1.8834,-.3101,.3378;1.6668,-1.8234,.3639;.653,-1.5859,-.751;2.9563,-1.0239,.1853;-.6801,-2.295,-.5403;2.8167,.4483,.56;-1.542,-1.7021,.5676;4.0752,1.276,.3129;4.3937,1.4919,-1.1598;-1.3917,.7525,1.0575;-1.916,1.9827,.4794;-2.7042,1.7744,-.5849;1.9016,-2.8921,.3936;1.2303,-1.581,1.3378;1.086,-1.934,-1.6934;.4791,-.5141,-.8886;3.2966,-1.1267,-.8505;3.7452,-1.4644,.8031;-.5107,-3.3472,-.2929;-1.2469,-2.3,-1.4762;2.5496,.5093,1.619;1.98,.9008,.0184;-1.0288,-1.736,1.5272;-2.4608,-2.2806,.6838;3.9587,2.2511,.7931;4.9285,.8,.8061;5.2736,2.1253,-1.285;4.5954,.5563,-1.6825;3.5643,1.9814,-1.6738;-1.6778,2.9543,.8843;-3.2132,2.5123,-1.1878; 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 1038.7675769230 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 4.754e-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 0.112 sec Total time needed 0.278 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:-2.8819,.1122,-.9646;-.6486,.6352,2.0227;-1.8834,-.3101,.3378;1.6668,-1.8234,.3639;.653,-1.5859,-.751;2.9563,-1.0239,.1853;-.6801,-2.295,-.5403;2.8167,.4483,.56;-1.542,-1.7021,.5676;4.0752,1.276,.3129;4.3937,1.4919,-1.1598;-1.3917,.7525,1.0575;-1.916,1.9827,.4794;-2.7042,1.7744,-.5849;1.9016,-2.8921,.3936;1.2303,-1.581,1.3378;1.086,-1.934,-1.6934;.4791,-.5141,-.8886;3.2966,-1.1267,-.8505;3.7452,-1.4644,.8031;-.5107,-3.3472,-.2929;-1.2469,-2.3,-1.4762;2.5496,.5093,1.619;1.98,.9008,.0184;-1.0288,-1.736,1.5272;-2.4608,-2.2806,.6838;3.9587,2.2511,.7931;4.9285,.8,.8061;5.2736,2.1253,-1.285;4.5954,.5563,-1.6825;3.5643,1.9814,-1.6738;-1.6778,2.9543,.8843;-3.2132,2.5123,-1.1878; 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:-2.8819,.1122,-.9646;-.6486,.6352,2.0227;-1.8834,-.3101,.3378;1.6668,-1.8234,.3639;.653,-1.5859,-.751;2.9563,-1.0239,.1853;-.6801,-2.295,-.5403;2.8167,.4483,.56;-1.542,-1.7021,.5676;4.0752,1.276,.3129;4.3937,1.4919,-1.1598;-1.3917,.7525,1.0575;-1.916,1.9827,.4794;-2.7042,1.7744,-.5849;1.9016,-2.8921,.3936;1.2303,-1.581,1.3378;1.086,-1.934,-1.6934;.4791,-.5141,-.8886;3.2966,-1.1267,-.8505;3.7452,-1.4644,.8031;-.5107,-3.3472,-.2929;-1.2469,-2.3,-1.4762;2.5496,.5093,1.619;1.98,.9008,.0184;-1.0288,-1.736,1.5272;-2.4608,-2.2806,.6838;3.9587,2.2511,.7931;4.9285,.8,.8061;5.2736,2.1253,-1.285;4.5954,.5563,-1.6825;3.5643,1.9814,-1.6738;-1.6778,2.9543,.8843;-3.2132,2.5123,-1.1878; 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! ( 0.3s) GEPOL surface points 1214 GEPOL Volume 1759.8436 GEPOL Surface-area 913.9982 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.86236349 1038.76757692 -1997.62994041 -3372.43222228 1374.80228187 -0.01889620 -1914.38114332 955.51877984 2.00349923 57.999971521709 57.999971521709 115.999943043417 -75.346733341007 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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107.6101 108.0007 108.2701 108.3231 108.4890 108.7934 108.9362 109.0512 109.5746 109.8480 109.9324 110.1697 110.4349 110.6091 110.8289 111.0324 111.2244 111.4912 111.7971 112.1967 112.3435 112.5693 113.0086 113.0746 113.4995 113.5337 113.9289 114.1628 114.3017 114.5184 114.8191 114.8487 115.0393 115.3658 115.4686 115.5668 115.7400 115.9475 116.1508 116.4430 116.6606 116.9819 117.2227 117.4515 117.5700 117.7618 117.8390 118.1300 118.5337 118.7539 118.8617 119.0201 119.4815 119.7226 119.8872 120.1190 120.5504 120.9134 121.0156 121.1317 121.5998 121.7909 122.1535 122.5439 122.7101 122.9726 123.1402 123.5087 123.6391 123.7535 124.5355 124.7547 124.9141 125.5469 126.1193 126.4669 126.8138 127.0715 127.3392 127.5321 128.0916 128.4981 128.9360 129.2178 129.4228 129.7998 129.9505 130.1242 130.5841 130.9713 131.2948 131.7192 131.9640 132.2154 132.3286 132.8617 133.1254 133.4570 133.7705 134.2979 134.9348 135.2083 135.7293 135.8405 136.1049 136.1648 136.7349 136.8182 137.2349 137.3310 137.4879 138.5233 138.7477 139.0517 139.6864 139.8802 140.0507 140.1927 140.4650 140.8514 141.4084 141.4983 141.7829 142.0433 142.1337 143.0030 143.3623 143.7282 144.1242 144.4941 144.7001 145.2619 145.6999 145.9120 146.2545 146.7157 146.9636 147.8554 148.4405 148.7604 149.0154 149.1087 149.4897 149.9818 150.4201 151.0835 151.3045 151.6867 151.9230 152.2042 152.4671 152.6808 153.0025 153.5892 153.8361 154.1013 154.1145 154.2592 154.3557 155.2604 155.3805 155.4077 155.6388 155.9559 156.7898 157.0561 157.2322 157.7795 157.8794 158.7098 158.8411 159.1873 159.4818 159.6736 160.0869 160.4798 160.5420 160.9461 162.1504 162.5973 162.6508 165.0888 167.8143 171.1682 177.4564 177.4865 182.8200 186.6440 187.2479 189.2413 189.8319 189.9649 193.6196 196.0912 198.1709 207.1836 244.8503 260.2186 260.5192 552.7668 618.0038 637.1552 637.8122 639.0874 639.6623 639.8914 640.8205 642.1017 643.4068 644.2403 646.7239 896.1564 1200.6866 0.0000000 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 0.112540 -0.532915 -0.067379 -0.112547 -0.116654 -0.152516 -0.146791 -0.092406 -0.100108 -0.112523 -0.270752 0.292416 -0.261555 -0.065323 0.075132 0.061174 0.083299 0.059078 0.059775 0.075750 0.077079 0.086468 0.067025 0.047320 0.104892 0.133099 0.069752 0.050954 0.090912 0.076169 0.077372 0.158648 0.172612 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 15.8875 8.5329 7.0674 6.1125 6.1167 6.1525 6.1468 6.0924 6.1001 6.1125 6.2708 5.7076 6.2616 6.0653 0.9249 0.9388 0.9167 0.9409 0.9402 0.9243 0.9229 0.9135 0.9330 0.9527 0.8951 0.8669 0.9302 0.9490 0.9091 0.9238 0.9226 0.8414 0.8274 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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