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:-2.5557,.3922,1.1306;-2.9864,-.0575,-2.58;-2.4396,-.3635,-.3809;2.0639,-.795,-.2608;.59,-.8381,.1237;2.9345,-.1465,.8086;-.2844,-1.4898,-.9392;4.4114,-.0962,.4398;-1.7477,-1.6325,-.5461;5.2795,.5501,1.5125;6.7527,.5943,1.1371;-2.9912,.3406,-1.4207;-3.5545,1.5763,-.898;-3.3849,1.714,.4265;2.1775,-.2493,-1.2039;2.421,-1.8126,-.4536;.2474,.1831,.3174;.4798,-1.3833,1.068;2.815,-.692,1.7514;2.5737,.8702,1.0004;.087,-2.4973,-1.1501;-.2158,-.9352,-1.8792;4.5327,.4512,-.5017;4.7729,-1.1125,.2468;-1.8432,-2.1975,.3832;-2.2893,-2.1952,-1.3067;4.9219,1.5665,1.7053;5.1597,.0043,2.4538;7.3526,1.0611,1.9201;7.1523,-.4088,.9736;6.9129,1.1638,.2192;-4.0524,2.2957,-1.5303;-3.7048,2.5339,1.0528; 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 978.1641861394 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 3.586e-05 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.122 sec Total time needed 0.293 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:-2.5557,.3922,1.1306;-2.9864,-.0574,-2.58;-2.4396,-.3635,-.3809;2.0639,-.795,-.2608;.59,-.8381,.1237;2.9345,-.1465,.8086;-.2844,-1.4898,-.9392;4.4114,-.0962,.4398;-1.7477,-1.6325,-.5461;5.2795,.5501,1.5125;6.7527,.5943,1.1371;-2.9912,.3406,-1.4207;-3.5545,1.5763,-.898;-3.3849,1.714,.4265;2.1775,-.2493,-1.2039;2.421,-1.8126,-.4536;.2474,.1831,.3174;.4799,-1.3833,1.068;2.815,-.692,1.7514;2.5737,.8702,1.0004;.087,-2.4973,-1.1501;-.2158,-.9352,-1.8792;4.5327,.4512,-.5017;4.7729,-1.1125,.2468;-1.8432,-2.1975,.3832;-2.2893,-2.1952,-1.3067;4.9219,1.5665,1.7053;5.1597,.0043,2.4538;7.3526,1.0611,1.9201;7.1523,-.4088,.9736;6.9129,1.1638,.2192;-4.0524,2.2957,-1.5303;-3.7048,2.534,1.0528; 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:-2.5557,.3922,1.1306;-2.9864,-.0575,-2.58;-2.4396,-.3635,-.3809;2.0639,-.795,-.2608;.59,-.8381,.1237;2.9345,-.1465,.8086;-.2844,-1.4898,-.9392;4.4114,-.0962,.4398;-1.7477,-1.6325,-.5461;5.2795,.5501,1.5125;6.7527,.5943,1.1371;-2.9912,.3406,-1.4207;-3.5545,1.5763,-.898;-3.3849,1.714,.4265;2.1775,-.2493,-1.2039;2.421,-1.8126,-.4536;.2474,.1831,.3174;.4798,-1.3833,1.068;2.815,-.692,1.7514;2.5737,.8702,1.0004;.087,-2.4973,-1.1501;-.2158,-.9352,-1.8792;4.5327,.4512,-.5017;4.7729,-1.1125,.2468;-1.8432,-2.1975,.3832;-2.2893,-2.1952,-1.3067;4.9219,1.5665,1.7053;5.1597,.0043,2.4538;7.3526,1.0611,1.9201;7.1523,-.4088,.9736;6.9129,1.1638,.2192;-4.0524,2.2957,-1.5303;-3.7048,2.5339,1.0528; 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! ( 0.2s) GEPOL surface points 1236 GEPOL Volume 1732.7612 GEPOL Surface-area 956.3507 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -958.86651382 978.16418614 -1937.03069996 -3250.69852885 1313.66782889 -0.02090998 -1914.37880156 955.51228774 2.00351040 58.000013517443 58.000013517443 116.000027034885 -75.342704484763 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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79.1735 79.4358 79.5769 79.9358 79.9821 80.1175 80.3236 80.5010 80.9357 80.9794 81.3990 81.4726 81.5451 81.7318 82.1366 82.4561 82.6051 82.8694 83.1121 83.5527 83.7555 83.8633 84.5436 84.6742 84.9438 85.2958 85.5426 85.7460 85.9724 86.1601 86.3808 86.4751 86.5675 86.9010 87.0266 87.3469 87.5623 87.6457 87.8278 88.1559 88.2770 88.4727 88.6175 88.7400 88.9977 89.1227 89.2155 89.4471 89.5063 89.7287 89.7960 90.0697 90.1613 90.3624 90.5455 90.6045 90.7370 90.8092 90.9871 91.0725 91.1364 91.3423 91.4436 91.5882 91.7651 92.1524 92.5031 92.6300 92.8232 93.1537 93.4152 93.4774 93.7959 94.2800 94.3426 94.6826 95.0419 95.7970 95.9352 96.1197 96.3625 96.8099 97.2682 97.3075 97.9054 98.1682 98.4990 98.9724 99.3769 99.3867 99.6697 100.1442 100.3426 100.5327 100.6233 100.8340 101.0653 101.3441 101.4782 101.8183 101.9978 102.2863 102.6441 102.9655 103.0697 103.5255 103.6618 104.0397 104.2725 104.4240 104.7194 104.9685 105.0523 105.2578 105.4771 106.1099 106.5099 106.7036 107.0240 107.1046 107.4081 107.6987 107.8583 108.2304 108.3816 108.5356 108.8482 108.9940 109.3505 109.5741 109.8477 109.8802 110.1891 110.4064 110.5474 110.7080 110.9485 111.0607 111.6805 112.0905 112.1945 112.3925 112.5521 112.7789 113.1373 113.2255 113.4204 113.6214 113.6927 113.8830 114.0226 114.0488 114.1751 114.5253 114.7699 114.8010 115.0237 115.1410 115.3850 115.7012 115.7504 116.1879 116.4486 116.5891 117.1103 117.3098 117.7029 117.8879 118.0320 118.5102 118.5921 118.7652 119.0130 119.1808 119.4032 119.7653 119.8335 120.5875 120.6273 120.8091 121.0389 121.1883 121.2784 121.4892 121.9058 122.1217 122.2392 122.3518 122.4966 122.8272 122.9721 123.3282 123.7274 123.8267 124.0880 124.4177 125.5810 125.8317 125.9895 126.5955 126.9182 127.4975 127.7491 128.0301 128.2291 128.8222 129.7524 129.8533 130.4953 130.6340 130.7276 130.8286 131.3732 131.5203 132.0494 132.1582 132.7291 133.4095 133.6909 133.8992 134.5332 134.9185 135.6852 135.8898 136.0535 136.2630 136.3993 136.7277 137.0734 137.3910 137.8579 138.3416 138.3827 138.6476 138.7859 138.9120 139.4778 139.6443 139.7813 140.2516 140.5738 141.1816 141.3524 141.4817 141.7571 142.1835 142.2174 142.7423 143.7547 144.7336 145.1387 145.5133 145.8462 146.3092 146.3988 147.0618 147.4648 147.7068 148.2448 148.6750 148.8519 148.9922 149.2554 149.5459 150.2220 150.6640 150.7615 151.3619 151.5310 151.5899 152.0857 152.6029 153.0161 153.2290 153.2629 153.6250 153.9987 154.0667 154.1834 154.2732 154.4895 154.8302 155.0168 155.3230 155.5463 155.6764 156.0761 157.0378 157.6654 157.9717 158.2939 158.5496 158.9145 159.5818 159.8525 159.9666 160.2339 160.4852 161.1503 161.4965 161.8352 162.2418 164.6072 167.1925 170.9322 177.0801 177.1252 182.5230 186.5773 187.2391 188.7412 189.0651 190.1137 193.6211 195.7607 197.8750 206.9219 244.7575 259.3930 260.6084 552.8744 617.7809 635.6490 637.1039 637.6708 639.2094 639.8556 640.9218 641.4582 642.5203 643.4586 646.0305 895.6901 1199.3462 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 0.117505 -0.552693 -0.073269 -0.125753 -0.129271 -0.101240 -0.081415 -0.113423 -0.110118 -0.079733 -0.283541 0.326696 -0.277391 -0.061453 0.062026 0.061223 0.058881 0.069092 0.056306 0.057333 0.075918 0.072478 0.056359 0.056009 0.122036 0.110975 0.054562 0.053879 0.090439 0.078339 0.077910 0.158574 0.172759 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 15.8825 8.5527 7.0733 6.1258 6.1293 6.1012 6.0814 6.1134 6.1101 6.0797 6.2835 5.6733 6.2774 6.0615 0.9380 0.9388 0.9411 0.9309 0.9437 0.9427 0.9241 0.9275 0.9436 0.9440 0.8780 0.8890 0.9454 0.9461 0.9096 0.9217 0.9221 0.8414 0.8272 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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