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:-1.7958,.7379,-1.613;-2.3053,-.0951,2.0187;-1.9203,-.2298,-.2303;2.2666,-1.7941,-.3082;.8445,-1.5106,-.7849;2.6454,-1.1258,1.0139;-.2355,-2.0131,.164;2.4285,.3859,1.0596;-1.6511,-1.6598,-.2701;3.1642,1.1835,-.0139;4.6787,1.0517,.0506;-2.1885,.4535,.9288;-2.307,1.8695,.617;-2.1165,2.1399,-.6842;2.9637,-1.4799,-1.0909;2.4066,-2.8752,-.2075;.6992,-1.9738,-1.7661;.7313,-.4352,-.9485;3.6929,-1.3548,1.2309;2.0792,-1.5796,1.8325;-.0771,-1.6317,1.1755;-.1774,-3.1033,.2394;2.7385,.7503,2.0445;1.3577,.6059,.9937;-2.3809,-2.1461,.3778;-1.8493,-2.0179,-1.2821;2.8156,.8899,-1.0088;2.893,2.2378,.0918;5.014,.0335,-.1546;5.1633,1.7017,-.68;5.0594,1.3287,1.0365;-2.523,2.6094,1.3728;-2.1501,3.1029,-1.1733; 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 1048.3102026938 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 5.116e-05 Time for diagonalization 0.164 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 0.276 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:-1.7958,.7379,-1.613;-2.3053,-.0951,2.0187;-1.9203,-.2298,-.2303;2.2666,-1.7941,-.3082;.8445,-1.5106,-.7849;2.6454,-1.1258,1.0139;-.2355,-2.0131,.164;2.4285,.3859,1.0596;-1.6511,-1.6598,-.2701;3.1642,1.1835,-.0139;4.6787,1.0517,.0506;-2.1885,.4535,.9288;-2.307,1.8695,.617;-2.1165,2.1399,-.6842;2.9637,-1.4799,-1.0909;2.4066,-2.8752,-.2075;.6992,-1.9738,-1.7661;.7313,-.4352,-.9485;3.6929,-1.3548,1.2309;2.0792,-1.5796,1.8325;-.0771,-1.6317,1.1755;-.1774,-3.1033,.2394;2.7385,.7503,2.0445;1.3577,.6059,.9937;-2.3809,-2.1461,.3778;-1.8493,-2.0179,-1.2821;2.8156,.8899,-1.0088;2.893,2.2378,.0918;5.014,.0335,-.1546;5.1633,1.7017,-.68;5.0594,1.3287,1.0365;-2.523,2.6094,1.3728;-2.1501,3.1029,-1.1733; 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:-1.7958,.7379,-1.613;-2.3053,-.0951,2.0187;-1.9203,-.2298,-.2303;2.2666,-1.7941,-.3082;.8445,-1.5106,-.7849;2.6454,-1.1258,1.0139;-.2355,-2.0131,.164;2.4285,.3859,1.0596;-1.6511,-1.6598,-.2701;3.1642,1.1835,-.0139;4.6787,1.0517,.0506;-2.1885,.4535,.9288;-2.307,1.8695,.617;-2.1165,2.1399,-.6842;2.9637,-1.4799,-1.0909;2.4066,-2.8752,-.2075;.6992,-1.9738,-1.7661;.7313,-.4352,-.9485;3.6929,-1.3548,1.2309;2.0792,-1.5796,1.8325;-.0771,-1.6317,1.1755;-.1774,-3.1033,.2394;2.7385,.7503,2.0445;1.3577,.6059,.9937;-2.3809,-2.1461,.3778;-1.8493,-2.0179,-1.2821;2.8156,.8899,-1.0088;2.893,2.2378,.0918;5.014,.0335,-.1546;5.1633,1.7017,-.68;5.0594,1.3287,1.0365;-2.523,2.6094,1.3728;-2.1501,3.1029,-1.1733; 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 1339 GEPOL Volume 1772.4405 GEPOL Surface-area 900.0257 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86165619 1048.31020269 -2007.17185888 -3391.14198708 1383.97012820 -0.02058721 -1914.37167293 955.51001674 2.00350770 57.999854427749 57.999854427749 115.999708855497 -75.348376891334 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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78.7144 79.6291 79.8115 79.9095 79.9290 80.3210 80.5101 80.7932 80.9766 81.3558 81.8441 81.9249 82.0466 82.2774 82.5855 82.7275 82.9348 83.2204 83.4051 83.8124 84.0041 84.2855 84.6395 85.1159 85.2818 85.4412 85.8123 86.2122 86.3269 86.4441 86.5272 86.8148 86.8649 87.1477 87.3654 87.4645 87.7461 87.8608 88.0831 88.2897 88.6491 88.7108 88.8910 89.0280 89.1210 89.3064 89.4365 89.5320 89.8626 89.8878 90.0511 90.3305 90.5040 90.5999 90.8018 90.8418 91.1575 91.3734 91.4537 91.8524 92.0075 92.1323 92.4709 92.8018 92.8704 93.1598 93.7613 93.9029 94.1337 94.3646 94.6704 94.8943 95.1380 95.2799 95.4064 95.6638 95.7528 96.2411 96.5383 96.7436 96.9732 97.3542 97.6491 97.8103 97.9167 98.3475 98.4283 99.1686 99.2417 99.4702 99.9522 100.1194 100.5401 100.8490 101.1150 101.4977 101.6087 101.8468 101.9331 102.0510 102.4588 102.8513 102.9862 103.2349 103.5407 103.7799 103.9656 104.1511 104.3616 104.4338 104.5874 104.7411 105.2178 105.3597 105.6706 105.9257 106.1674 106.4719 107.0211 107.1342 107.3303 107.5871 107.9886 108.3065 108.4632 108.5583 108.9858 109.0613 109.2038 109.5747 109.7880 110.0833 110.1257 110.3169 110.7123 111.0447 111.2589 111.5604 111.6927 111.9420 112.2785 112.5021 112.6552 113.0578 113.2961 113.4611 113.5570 113.6305 114.0306 114.2465 114.2995 114.6153 114.8181 115.1831 115.3577 115.5123 115.8052 115.8720 116.0032 116.4211 116.7069 116.9641 117.3922 117.5392 117.6569 117.9682 118.2138 118.5557 118.9211 119.1743 119.2914 119.6067 119.8890 120.1615 120.3376 120.4245 120.6536 121.1144 121.4953 121.5947 121.7883 122.0576 122.1802 122.4994 122.6965 122.8519 123.0693 123.3734 123.7661 123.8041 124.2331 124.4366 124.6933 124.8520 125.2396 125.7123 126.2420 126.5530 126.8746 127.3229 127.7570 128.2864 128.7087 128.9756 129.5857 129.6812 130.0304 130.1249 130.4388 130.6208 130.7503 131.0895 131.1743 131.8537 132.1816 132.7605 132.8780 133.4403 134.1393 134.1655 134.4195 135.0112 135.2390 135.5515 135.7054 136.1987 136.6427 136.6610 136.9298 137.2700 137.7246 137.8069 138.1965 138.3933 138.7031 139.0676 139.4249 139.5679 139.8384 140.2598 140.5110 140.9448 141.3250 141.4293 141.7770 142.0403 142.6348 143.0934 143.4110 144.2369 144.8208 145.8386 146.0067 146.2314 146.4141 146.6760 147.3219 147.5413 147.7139 148.6903 148.9837 149.1200 149.4496 149.7410 149.9262 150.4572 150.8556 150.9523 151.3121 151.7915 152.3830 152.7972 152.9697 153.4370 153.5749 153.8215 154.0296 154.4205 154.4878 154.6884 155.1604 155.2538 155.3959 155.5041 155.9188 156.1973 156.7560 157.0722 157.6474 158.0016 158.7141 159.0919 159.5917 159.7344 159.9874 160.3555 160.5036 160.9401 161.3733 161.7189 161.8190 162.6820 165.3900 167.3832 171.1286 177.1164 177.2448 182.5856 186.5843 187.1964 188.8529 189.1078 190.4639 193.6572 195.8509 197.9508 207.0230 244.8259 259.6792 260.5699 553.3974 618.1296 637.2527 637.9512 639.3873 640.0319 641.3623 642.8127 643.6061 643.9619 644.4967 647.2637 895.5454 1199.8950 -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 0.115607 -0.549054 -0.063103 -0.151808 -0.133481 -0.177966 -0.105377 -0.114769 -0.101777 -0.113735 -0.275595 0.308163 -0.268835 -0.057882 0.078611 0.078506 0.090118 0.046278 0.082837 0.083270 0.073834 0.082794 0.079043 0.055836 0.112546 0.116386 0.055134 0.071922 0.076158 0.093452 0.081907 0.157828 0.173149 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 15.8844 8.5491 7.0631 6.1518 6.1335 6.1780 6.1054 6.1148 6.1018 6.1137 6.2756 5.6918 6.2688 6.0579 0.9214 0.9215 0.9099 0.9537 0.9172 0.9167 0.9262 0.9172 0.9210 0.9442 0.8875 0.8836 0.9449 0.9281 0.9238 0.9065 0.9181 0.8422 0.8269 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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