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:-2.6774,.178,-1.2254;-.7657,.5977,1.9948;-1.8901,-.2906,.2023;1.4614,-1.8225,.5298;.5708,-1.7685,-.7067;2.8262,-1.1649,.3401;-.8009,-2.4064,-.5174;2.7695,.3445,.1258;-1.7014,-1.7012,.4916;4.1491,.9903,.0817;4.0945,2.4937,-.1442;-1.3684,.7447,.9388;-1.6684,1.9958,.2561;-2.3494,1.8254,-.8867;1.6074,-2.8709,.8103;.9619,-1.347,1.378;1.0763,-2.2839,-1.5294;.4445,-.7348,-1.0415;3.3489,-1.6346,-.5007;3.4361,-1.3706,1.2257;-.6916,-3.4416,-.1811;-1.3117,-2.4606,-1.4835;2.1771,.8002,.9274;2.2427,.5747,-.8056;-1.2871,-1.7537,1.4969;-2.6766,-2.1913,.528;4.6784,.7822,1.017;4.7425,.5246,-.7116;5.0934,2.9324,-.1661;3.61,2.7371,-1.092;3.5343,2.9948,.6479;-1.3628,2.9524,.6512;-2.6944,2.5872,-1.5702; 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 1041.9229561689 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 4.605e-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 0.110 sec Total time needed 0.277 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:-2.6774,.178,-1.2254;-.7657,.5977,1.9948;-1.8901,-.2906,.2023;1.4614,-1.8225,.5298;.5708,-1.7685,-.7067;2.8262,-1.1649,.3401;-.8009,-2.4064,-.5174;2.7695,.3445,.1258;-1.7014,-1.7012,.4916;4.1491,.9903,.0817;4.0945,2.4937,-.1442;-1.3684,.7447,.9388;-1.6684,1.9958,.2561;-2.3494,1.8254,-.8867;1.6074,-2.8709,.8103;.9619,-1.347,1.378;1.0763,-2.2839,-1.5294;.4445,-.7348,-1.0415;3.3489,-1.6346,-.5007;3.4361,-1.3706,1.2257;-.6916,-3.4416,-.1811;-1.3117,-2.4606,-1.4835;2.1771,.8002,.9274;2.2427,.5747,-.8056;-1.2871,-1.7537,1.4969;-2.6766,-2.1913,.528;4.6784,.7822,1.017;4.7425,.5246,-.7116;5.0934,2.9324,-.1661;3.61,2.7371,-1.092;3.5343,2.9948,.6479;-1.3628,2.9524,.6512;-2.6944,2.5872,-1.5702; 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:-2.6774,.178,-1.2254;-.7657,.5977,1.9948;-1.8901,-.2906,.2023;1.4614,-1.8225,.5298;.5708,-1.7685,-.7067;2.8262,-1.1649,.3401;-.8009,-2.4064,-.5174;2.7695,.3445,.1258;-1.7014,-1.7012,.4916;4.1491,.9903,.0817;4.0945,2.4937,-.1442;-1.3684,.7447,.9388;-1.6684,1.9958,.2561;-2.3494,1.8254,-.8867;1.6074,-2.8709,.8103;.9619,-1.347,1.378;1.0763,-2.2839,-1.5294;.4445,-.7348,-1.0415;3.3489,-1.6346,-.5007;3.4361,-1.3706,1.2257;-.6916,-3.4416,-.1811;-1.3117,-2.4606,-1.4835;2.1771,.8002,.9274;2.2427,.5747,-.8056;-1.2871,-1.7537,1.4969;-2.6766,-2.1913,.528;4.6784,.7822,1.017;4.7425,.5246,-.7116;5.0934,2.9324,-.1661;3.61,2.7371,-1.092;3.5343,2.9948,.6479;-1.3628,2.9524,.6512;-2.6944,2.5872,-1.5702; 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 1146 GEPOL Volume 1751.8544 GEPOL Surface-area 916.2524 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.86436027 1041.92295617 -2000.78731644 -3378.70154057 1377.91422413 -0.01904534 -1914.37456839 955.51020812 2.00351033 58.000122456135 58.000122456135 116.000244912269 -75.345370181290 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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79.4274 79.6132 79.7512 79.9790 80.2880 80.6513 80.8595 81.0555 81.2577 81.4384 81.6044 81.8519 82.0739 82.2377 82.5756 82.7788 83.0503 83.1223 83.5863 83.6557 84.1088 84.4882 84.7083 85.0553 85.2702 85.5032 85.5360 85.9630 86.2870 86.4741 86.6881 86.8589 86.9318 87.1805 87.3333 87.3805 87.5847 87.7861 88.0431 88.2689 88.3445 88.4620 88.7572 88.8203 89.0859 89.2787 89.4702 89.6183 89.7039 89.8087 90.0480 90.1804 90.3458 90.4355 90.6889 90.8852 90.9620 91.2636 91.3569 91.6728 91.7842 91.8556 92.0726 92.2176 92.5167 92.7271 93.0311 93.1584 93.5245 93.6526 93.8620 94.1335 94.5000 94.9379 95.0073 95.0967 95.6806 95.9435 96.2434 96.5375 96.7002 97.1061 97.2161 97.5386 97.7035 98.1516 98.5927 98.9979 99.4610 99.8787 99.9402 100.1370 100.2966 100.6052 100.7447 101.1574 101.2488 101.6016 101.8933 102.2425 102.5215 102.7039 102.9063 103.0586 103.3319 103.6285 103.6588 103.8846 104.3550 104.6541 104.7183 105.0469 105.4065 105.7902 105.8789 106.3574 106.6763 107.0230 107.2406 107.3092 107.7462 107.9863 108.1108 108.2404 108.4446 108.7425 109.0733 109.1364 109.3844 109.5825 109.8857 110.0443 110.1494 110.2798 110.6169 111.0069 111.1738 111.3060 111.5774 111.8073 112.1637 112.3236 112.4874 113.0285 113.2677 113.4257 113.6045 113.9059 113.9621 114.2118 114.2982 114.4464 114.6177 114.8109 114.9894 115.0192 115.2609 115.6302 115.8792 116.1931 116.3502 116.6719 116.9451 117.1850 117.4392 117.6021 117.7431 118.2437 118.3377 118.5615 118.6242 119.0581 119.1509 119.2870 119.5763 119.7651 120.1686 120.4305 120.8452 121.0793 121.2902 121.3547 121.6577 122.0747 122.2014 122.5624 122.7235 122.9496 123.1260 123.5585 123.6938 123.9659 124.3146 124.9364 125.4869 125.7723 126.0675 126.7156 126.8425 127.2577 127.5936 128.2016 128.3992 128.9629 129.2632 129.7073 129.7712 130.2609 130.5528 130.7159 130.8283 131.3036 131.4918 131.5682 131.9126 132.5219 133.1495 133.4137 133.7218 134.0652 134.6627 134.8053 135.2446 135.5812 136.0318 136.1849 136.4266 136.9597 137.2273 137.5022 137.8457 137.9396 138.1929 138.5385 138.8485 139.1247 139.4627 139.8216 140.0574 140.2347 140.5318 141.1446 141.3763 141.7165 142.1190 142.5207 142.9125 142.9901 143.7254 144.5904 144.8842 145.5706 145.7902 146.0432 146.3958 146.7052 146.8840 147.1270 147.6901 148.0319 148.8757 148.9290 149.4080 149.6201 150.3412 150.5325 151.2421 151.5465 151.9124 152.4379 152.5377 152.6447 153.0941 153.1558 153.3200 153.6457 153.9984 154.1547 154.5400 154.8672 155.1598 155.2751 155.5016 155.9894 156.2286 156.2663 157.2295 157.3257 157.8091 158.1590 158.2063 158.6938 159.0872 159.2971 159.3963 160.0155 160.2717 160.6485 161.2978 161.5118 162.5385 162.7111 165.2004 167.7511 171.0845 177.3605 177.6016 182.6959 186.6683 187.3763 189.2436 189.9043 190.0995 193.5837 196.0767 198.2430 207.1383 245.0569 260.3074 260.5134 552.7172 618.1528 637.0276 637.5737 638.6163 640.1025 641.0122 641.2156 642.1523 643.3993 644.2538 646.1153 896.2021 1200.8033 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 0.112967 -0.539716 -0.063867 -0.128759 -0.103833 -0.136345 -0.157623 -0.095634 -0.105966 -0.087340 -0.276489 0.300815 -0.263846 -0.060534 0.077182 0.063204 0.084355 0.054554 0.060060 0.069670 0.079706 0.088669 0.050677 0.052213 0.108924 0.133266 0.054470 0.054519 0.089829 0.076131 0.077926 0.158631 0.172186 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 15.8870 8.5397 7.0639 6.1288 6.1038 6.1363 6.1576 6.0956 6.1060 6.0873 6.2765 5.6992 6.2638 6.0605 0.9228 0.9368 0.9156 0.9454 0.9399 0.9303 0.9203 0.9113 0.9493 0.9478 0.8911 0.8667 0.9455 0.9455 0.9102 0.9239 0.9221 0.8414 0.8278 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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1.1787 0.9151 0.9472 1.0047 1.0082 0.9275 0.9988 1.0055 0.9320 1.0105 1.0091 0.9182 1.0049 1.0226 0.9504 0.9995 0.9946 0.9912 0.9965 0.9397 1.0059 1.0027 1.0003 0.9960 0.9956 1.1176 1.7343 0.9700 0.9378 0 2 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.014421534 -958.878781804991 25.44819 -26.37409 -0.92590 -3.19817 2.96118 -0.23699 -0.40669 -1.42515 -1.83183 2.06617 5.25179