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:-2.0347,1.7128,-.1449;-3.1046,-1.8832,-.4886;-2.0556,.1362,-.7691;2.0392,-1.1857,.4039;.5855,-1.141,-.0625;2.5557,.1395,.9558;.3513,-.2339,-1.2633;3.9221,.0371,1.6312;-1.0834,-.2569,-1.7736;5.0658,-.4289,.7324;5.3225,.4795,-.4614;-2.9658,-.7062,-.1801;-3.6981,.0412,.8334;-3.2963,1.316,.9446;2.6713,-1.5242,-.4234;2.128,-1.9494,1.1835;-.0441,-.8221,.7744;.261,-2.1544,-.3181;1.8374,.5189,1.6904;2.5927,.8928,.1639;.9904,-.5477,-2.0938;.642,.7953,-1.0341;3.8436,-.6445,2.4845;4.1811,1.0152,2.0497;-1.3616,-1.2619,-2.0901;-1.1888,.393,-2.645;5.9754,-.4878,1.337;4.8781,-1.4479,.382;6.1994,.153,-1.0227;4.4822,.4922,-1.1577;5.5019,1.5096,-.1451;-4.4783,-.4096,1.4274;-3.6735,2.0717,1.6179; 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 1010.2919117649 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 4.619e-05 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.289 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:-2.0347,1.7128,-.1449;-3.1046,-1.8832,-.4886;-2.0556,.1362,-.7691;2.0392,-1.1857,.4039;.5855,-1.141,-.0625;2.5557,.1395,.9558;.3513,-.2339,-1.2633;3.9221,.0371,1.6312;-1.0834,-.2569,-1.7736;5.0658,-.4289,.7324;5.3225,.4795,-.4614;-2.9658,-.7062,-.1801;-3.6981,.0412,.8334;-3.2963,1.316,.9446;2.6713,-1.5242,-.4234;2.128,-1.9494,1.1835;-.0441,-.8221,.7744;.261,-2.1544,-.3181;1.8374,.5189,1.6904;2.5927,.8928,.1639;.9904,-.5477,-2.0938;.642,.7953,-1.0341;3.8436,-.6445,2.4845;4.1811,1.0152,2.0497;-1.3616,-1.2619,-2.0901;-1.1888,.393,-2.645;5.9754,-.4878,1.337;4.8781,-1.4479,.382;6.1994,.153,-1.0227;4.4822,.4922,-1.1577;5.5019,1.5096,-.1451;-4.4783,-.4096,1.4274;-3.6735,2.0717,1.6179; 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:-2.0347,1.7128,-.1449;-3.1046,-1.8832,-.4886;-2.0556,.1362,-.7691;2.0392,-1.1857,.4039;.5855,-1.141,-.0625;2.5557,.1395,.9558;.3513,-.2339,-1.2633;3.9221,.0371,1.6312;-1.0834,-.2569,-1.7736;5.0658,-.4289,.7324;5.3225,.4795,-.4614;-2.9658,-.7062,-.1801;-3.6981,.0412,.8334;-3.2963,1.316,.9446;2.6713,-1.5242,-.4234;2.128,-1.9494,1.1835;-.0441,-.8221,.7744;.261,-2.1544,-.3181;1.8374,.5189,1.6904;2.5927,.8928,.1639;.9904,-.5477,-2.0938;.642,.7953,-1.0341;3.8436,-.6445,2.4845;4.1811,1.0152,2.0497;-1.3616,-1.2619,-2.0901;-1.1888,.393,-2.645;5.9754,-.4878,1.337;4.8781,-1.4479,.382;6.1994,.153,-1.0227;4.4822,.4922,-1.1577;5.5019,1.5096,-.1451;-4.4783,-.4096,1.4274;-3.6735,2.0717,1.6179; 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 1336 GEPOL Volume 1761.7450 GEPOL Surface-area 925.9791 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86341847 1010.29191176 -1969.15533023 -3314.97415992 1345.81882969 -0.02065177 -1914.37123698 955.50781852 2.00351185 57.999990956344 57.999990956344 115.999981912688 -75.345255991482 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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107.6365 108.0325 108.3122 108.3696 108.5701 108.7776 108.9479 109.2286 109.2860 109.7098 109.9192 110.0037 110.2803 110.4195 110.4639 111.1013 111.1322 111.4948 111.8215 111.9736 112.4515 112.5891 112.8006 113.1801 113.6644 113.6904 113.9057 113.9675 114.0433 114.3422 114.6106 114.8766 114.9907 115.1128 115.2643 115.6041 115.8037 115.8668 116.2806 116.4467 116.6126 116.7807 117.1220 117.4933 117.8080 117.9027 118.1673 118.4622 118.6478 118.8668 118.9696 119.2209 119.6611 119.8518 120.1198 120.3936 120.7535 120.9829 121.1350 121.2663 121.4642 121.9702 122.0948 122.2786 122.3751 122.6631 122.7616 123.0841 123.5363 123.7820 124.2560 124.3937 124.9621 125.4767 125.8253 126.2206 127.0025 127.2867 127.5530 127.8018 128.0549 128.5718 128.8967 129.3925 129.4480 129.7514 129.8431 130.0729 130.3897 130.7229 130.8933 131.4093 131.6246 132.0267 132.1864 132.5737 133.5723 133.7182 134.2822 134.4254 134.8586 135.1083 135.4157 135.8451 135.9949 136.4536 136.6625 137.0763 137.1186 137.4653 137.7888 138.2534 138.6026 138.7640 139.3210 139.4565 139.6370 139.8343 140.0913 141.0240 141.3424 141.5416 141.6566 141.9455 142.3929 142.5155 142.7615 143.1629 143.3655 144.7261 145.3472 145.7537 146.0382 146.4121 146.4779 146.9326 147.4905 147.7190 148.5191 148.7432 148.8514 149.4115 149.6208 150.1034 150.1908 151.0937 151.2481 151.5954 152.0464 152.4794 152.7668 152.9195 153.1690 153.5490 153.5855 154.0128 154.1925 154.3780 154.7497 154.8839 155.2288 155.3652 155.6439 156.5080 156.6973 157.2553 157.3186 157.7083 157.9475 158.3951 158.9300 159.3731 159.6159 159.7256 160.0183 160.1632 160.5364 160.8054 161.1722 162.2435 162.6329 165.0053 167.5135 170.9956 176.9847 177.3091 182.4385 186.5362 187.3574 188.7614 189.1584 190.0556 193.5557 195.7445 197.9382 207.1015 244.8308 260.1732 260.4891 552.6764 617.8428 637.0086 637.8000 639.0624 639.9607 640.4429 641.9725 642.4437 643.2591 644.1140 647.0046 895.9183 1199.5429 -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 0.113726 -0.546383 -0.077276 -0.136913 -0.119499 -0.123808 -0.117292 -0.154217 -0.100580 -0.115680 -0.274815 0.310018 -0.264877 -0.065426 0.062987 0.077490 0.061151 0.083809 0.072966 0.065158 0.080723 0.070956 0.070935 0.075015 0.104011 0.130712 0.071614 0.062295 0.093635 0.076259 0.081658 0.158857 0.172791 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 15.8863 8.5464 7.0773 6.1369 6.1195 6.1238 6.1173 6.1542 6.1006 6.1157 6.2748 5.6900 6.2649 6.0654 0.9370 0.9225 0.9388 0.9162 0.9270 0.9348 0.9193 0.9290 0.9291 0.9250 0.8960 0.8693 0.9284 0.9377 0.9064 0.9237 0.9183 0.8411 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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