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:-2.5896,.1628,.8889;-.3197,.8882,-2.028;-1.6561,-.1613,-.4877;1.6167,-1.8523,-.3157;.4714,-1.924,.6885;2.9502,-1.4545,.3177;-.8461,-2.4309,.1131;3.0128,-.0313,.8701;-1.4784,-1.5292,-.9414;2.9649,1.0549,-.1981;3.0058,2.4586,.387;-1.0281,.9339,-1.0291;-1.3583,2.102,-.2255;-2.1704,1.8222,.8046;1.37,-1.1634,-1.1282;1.7338,-2.835,-.7841;.3126,-.9466,1.1544;.7618,-2.592,1.5055;3.7478,-1.5797,-.4219;3.1777,-2.1601,1.1236;-1.5577,-2.5939,.9284;-.7009,-3.4113,-.3496;3.9391,.081,1.443;2.2032,.1291,1.5899;-2.4425,-1.9365,-1.2532;-.8574,-1.4728,-1.8338;3.8083,.9197,-.8834;2.0625,.9513,-.8048;3.0009,3.219,-.3958;2.1412,2.6461,1.0277;3.9018,2.617,.9914;-.978,3.0851,-.4578;-2.5646,2.506,1.5425; 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 1065.7892615738 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 5.289e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.125 sec Total time needed 0.292 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:-2.5896,.1628,.8889;-.3197,.8882,-2.028;-1.6561,-.1613,-.4877;1.6167,-1.8523,-.3157;.4714,-1.924,.6885;2.9502,-1.4545,.3177;-.8461,-2.4309,.1131;3.0128,-.0313,.8701;-1.4784,-1.5292,-.9414;2.9649,1.0549,-.1981;3.0058,2.4586,.387;-1.0281,.9339,-1.0291;-1.3583,2.102,-.2255;-2.1704,1.8222,.8046;1.37,-1.1634,-1.1282;1.7338,-2.835,-.7841;.3126,-.9466,1.1544;.7618,-2.592,1.5055;3.7478,-1.5797,-.4219;3.1777,-2.1601,1.1236;-1.5577,-2.5939,.9284;-.7009,-3.4113,-.3496;3.9391,.081,1.443;2.2032,.1291,1.5899;-2.4425,-1.9365,-1.2532;-.8574,-1.4728,-1.8338;3.8083,.9197,-.8834;2.0625,.9513,-.8048;3.0009,3.219,-.3958;2.1412,2.6461,1.0277;3.9018,2.617,.9914;-.978,3.0851,-.4578;-2.5646,2.506,1.5425; 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:-2.5896,.1628,.8889;-.3197,.8882,-2.028;-1.6561,-.1613,-.4877;1.6167,-1.8523,-.3157;.4714,-1.924,.6885;2.9502,-1.4545,.3177;-.8461,-2.4309,.1131;3.0128,-.0313,.8701;-1.4784,-1.5292,-.9414;2.9649,1.0549,-.1981;3.0058,2.4586,.387;-1.0281,.9339,-1.0291;-1.3583,2.102,-.2255;-2.1704,1.8222,.8046;1.37,-1.1634,-1.1282;1.7338,-2.835,-.7841;.3126,-.9466,1.1544;.7618,-2.592,1.5055;3.7478,-1.5797,-.4219;3.1777,-2.1601,1.1236;-1.5577,-2.5939,.9284;-.7009,-3.4113,-.3496;3.9391,.081,1.443;2.2032,.1291,1.5899;-2.4425,-1.9365,-1.2532;-.8574,-1.4728,-1.8338;3.8083,.9197,-.8834;2.0625,.9513,-.8048;3.0009,3.219,-.3958;2.1412,2.6461,1.0277;3.9018,2.617,.9914;-.978,3.0851,-.4578;-2.5646,2.506,1.5425; 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 1350 GEPOL Volume 1776.9534 GEPOL Surface-area 882.4816 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.86308518 1065.78926157 -2024.65234676 -3426.37634754 1401.72400078 -0.01875589 -1914.37066955 955.50758436 2.00351175 58.000076447022 58.000076447022 116.000152894044 -75.346566681301 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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107.9104 108.1107 108.2272 108.5684 108.8533 109.0209 109.1958 109.4169 109.6184 109.7087 110.1762 110.4592 110.5616 110.8433 111.0726 111.2327 111.6005 111.8462 112.1164 112.2833 112.5749 112.7543 112.8858 113.0196 113.4034 113.6444 113.6858 113.8511 114.0353 114.3846 114.5476 114.7760 114.9997 115.1597 115.3420 115.3984 115.6572 115.9066 116.1703 116.6770 116.8740 116.9376 117.1225 117.4541 117.6550 117.8429 118.2163 118.4242 118.7381 118.8392 119.1330 119.2884 119.6474 120.0838 120.4230 120.5579 120.6710 120.8860 121.2401 121.6315 121.9110 122.0971 122.3663 122.5230 122.7313 122.8402 123.2386 123.5324 123.5938 123.7145 124.0829 124.2757 124.4906 125.1161 125.9497 126.5784 126.8725 127.4278 127.6549 127.8649 128.2358 128.6515 129.4094 129.7058 129.8534 130.0072 130.5148 130.8461 131.0224 131.0851 131.3956 131.5387 131.6629 131.6951 132.3756 132.8716 133.5598 133.7454 133.7970 134.3695 134.8445 135.1655 135.5385 136.0609 136.1920 136.5078 136.7796 137.0530 137.3445 137.6043 137.9630 138.3868 138.6810 138.8490 139.1824 139.2889 139.4849 140.0809 140.5488 140.9948 141.1420 141.4233 141.6147 141.7208 142.7477 143.0008 143.0803 143.5521 144.5116 144.5885 145.1001 145.7642 145.9638 146.6946 146.9094 146.9657 147.4801 147.7205 148.2870 148.9414 149.3408 149.4694 149.7755 149.8422 150.4062 150.8454 151.2847 151.6731 152.3684 152.4109 153.0125 153.1922 153.4892 153.6181 153.9633 154.2091 154.5000 154.6260 154.8742 155.1694 155.4597 155.6564 155.7686 156.0668 156.3920 157.3579 157.5960 157.9681 158.0557 158.3817 159.0578 159.3207 159.4806 159.9987 160.3165 160.5753 160.6957 161.7857 162.1137 162.3989 162.6739 165.2876 167.8343 171.0651 177.3343 177.5485 183.0028 186.7996 187.4998 189.2255 190.1063 190.5050 193.5930 196.2493 198.1652 207.2556 245.1301 260.5730 260.6108 553.1115 618.5035 637.2935 637.9157 639.4999 639.8674 641.1221 642.1147 642.1801 643.3372 644.3008 646.2443 896.3852 1201.2484 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 0.110622 -0.537478 -0.058099 -0.138843 -0.096828 -0.143398 -0.162298 -0.137417 -0.106695 -0.082022 -0.283737 0.299839 -0.262864 -0.058683 0.062674 0.076818 0.052368 0.082905 0.073704 0.072988 0.091417 0.081298 0.075936 0.060764 0.134054 0.108758 0.062871 0.044632 0.092275 0.072303 0.082038 0.157653 0.172444 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 15.8894 8.5375 7.0581 6.1388 6.0968 6.1434 6.1623 6.1374 6.1067 6.0820 6.2837 5.7002 6.2629 6.0587 0.9373 0.9232 0.9476 0.9171 0.9263 0.9270 0.9086 0.9187 0.9241 0.9392 0.8659 0.8912 0.9371 0.9554 0.9077 0.9277 0.9180 0.8423 0.8276 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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