Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.52,.5036,2.1645;-2.3802,.2602,.2734;-1.1596,1.0077,-.4915;-2.1445,-1.232,-.2435;-3.6213,.8576,-.513;4.6262,-.1929,1.3488;4.9053,-.4453,-.7496;4.21,-.2228,.2136;2.1143,-.5045,-1.0884;.1541,.6718,-.2897;2.7991,.0451,.0012;.7668,-.1748,-1.1969;.8498,1.2072,.7819;2.1817,.8766,.9273;2.7004,-1.4309,-2.1117;-2.7803,-2.3505,.3858;-3.7149,.8352,-1.9462;.189,-.5801,-2.0177;.3694,1.8767,1.4817;2.7405,1.2879,1.7558;3.3475,-.9015,-2.8104;3.285,-2.2342,-1.665;1.8983,-1.8884,-2.6881;-3.8601,-2.3223,.2393;-2.5594,-2.3785,1.4526;-2.3773,-3.242,-.0878;-3.4366,-.1348,-2.3579;-3.0893,1.6121,-2.3841;-4.7551,1.0355,-2.1903; 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 functions 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1541.1232256486 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 5.850e-06 Time for diagonalization 0.323 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.483 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.52,.5036,2.1645;-2.3802,.2602,.2734;-1.1596,1.0077,-.4915;-2.1445,-1.232,-.2435;-3.6213,.8576,-.513;4.6262,-.1929,1.3488;4.9053,-.4453,-.7496;4.21,-.2228,.2136;2.1143,-.5045,-1.0884;.1541,.6718,-.2897;2.7991,.0451,.0012;.7668,-.1748,-1.1969;.8498,1.2072,.7818;2.1817,.8766,.9273;2.7004,-1.4309,-2.1117;-2.7803,-2.3505,.3858;-3.7149,.8352,-1.9462;.189,-.5801,-2.0177;.3694,1.8767,1.4817;2.7405,1.2879,1.7558;3.3475,-.9015,-2.8104;3.285,-2.2342,-1.665;1.8983,-1.8884,-2.6881;-3.8601,-2.3223,.2393;-2.5594,-2.3785,1.4526;-2.3773,-3.242,-.0878;-3.4366,-.1348,-2.3579;-3.0893,1.6121,-2.3841;-4.7551,1.0355,-2.1903; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.52,.5036,2.1645;-2.3802,.2602,.2734;-1.1596,1.0077,-.4915;-2.1445,-1.232,-.2435;-3.6213,.8576,-.513;4.6262,-.1929,1.3488;4.9053,-.4453,-.7496;4.21,-.2228,.2136;2.1143,-.5045,-1.0884;.1541,.6718,-.2897;2.7991,.0451,.0012;.7668,-.1748,-1.1969;.8498,1.2072,.7819;2.1817,.8766,.9273;2.7004,-1.4309,-2.1117;-2.7803,-2.3505,.3858;-3.7149,.8352,-1.9462;.189,-.5801,-2.0177;.3694,1.8767,1.4817;2.7405,1.2879,1.7558;3.3475,-.9015,-2.8104;3.285,-2.2342,-1.665;1.8983,-1.8884,-2.6881;-3.8601,-2.3223,.2393;-2.5594,-2.3785,1.4526;-2.3773,-3.242,-.0878;-3.4366,-.1348,-2.3579;-3.0893,1.6121,-2.3841;-4.7551,1.0355,-2.1903; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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! ( 0.0s) GEPOL surface points 1758 GEPOL Volume 1826.2512 GEPOL Surface-area 1031.8385 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71778115 1541.12322565 -3061.84100680 -5152.57592833 2090.73492153 -0.02504212 -3036.83672331 1516.11894215 2.00303330 72.000110170201 72.000110170201 144.000220340403 -108.016373839111 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 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103.9809 104.5233 105.2759 105.6181 105.9298 105.9965 106.3016 106.4531 106.6420 106.8440 107.1060 107.4167 107.7725 107.8786 108.7763 109.0040 109.2513 109.5645 109.7351 110.4836 111.1049 111.2430 111.5798 111.8947 112.0757 112.4310 112.5984 112.6425 113.0136 113.2819 113.7599 114.0454 114.2484 114.2946 114.4081 115.1243 115.2390 115.9278 116.1988 116.4752 116.8329 117.0517 117.0831 117.2461 117.3285 117.7515 117.8064 118.2717 118.4628 118.5225 118.8900 119.3710 119.8085 120.2073 120.5295 121.2377 121.7421 123.0000 123.1510 124.0593 124.5626 124.8325 125.2051 125.6337 125.9269 126.1599 126.6179 126.9673 126.9869 127.4654 127.6026 128.0750 129.1439 129.7105 130.7838 131.0343 131.3106 131.4219 131.9325 132.3957 132.4401 132.8080 133.2932 133.6305 134.1073 134.2852 135.5604 136.3505 136.5997 136.6359 136.7838 137.2324 137.4356 137.9149 138.3627 138.4771 139.3176 139.5549 139.7029 140.4144 140.8532 141.1096 141.1732 141.4690 141.9938 142.3766 142.4412 142.6080 143.1111 143.2049 143.7766 144.1320 144.5178 144.8879 145.7128 145.7445 146.0350 146.4403 146.4802 146.8174 147.0658 147.2200 147.3144 147.3945 147.4518 147.8352 148.0436 148.3736 149.4346 149.6119 150.2760 150.6205 150.8681 151.4437 151.8197 152.1152 152.5378 153.0158 153.4325 153.5811 154.2979 154.4076 154.9356 155.1465 155.7306 155.9398 156.1279 156.4760 156.9923 158.2686 158.8419 160.4684 161.0979 161.1812 161.8880 163.3044 163.6696 163.9759 165.5698 166.6011 167.2321 167.4879 168.1957 169.7877 171.0320 172.3867 173.5140 175.4810 175.6279 176.6337 177.1543 177.5773 178.2801 179.5039 180.7592 181.3214 181.4513 182.7782 183.8973 185.0406 185.6120 186.3340 186.6228 187.2763 187.4005 188.7679 189.2325 189.6481 190.5415 190.7938 191.1386 191.8090 191.8864 194.8071 195.6875 196.6105 196.7965 198.1308 198.8376 200.1208 201.4079 203.8361 204.0726 204.7256 205.5739 216.2148 228.6216 232.4638 246.5944 246.7373 259.3805 443.2243 523.7515 617.4965 630.1002 632.5206 634.0496 637.0005 642.0968 642.3357 647.9663 655.4256 890.6776 1199.1113 1200.8437 1201.8313 1202.3816 1207.7138 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.422241 0.720935 -0.351011 -0.325887 -0.330125 -0.386718 -0.375499 0.533835 -0.048387 0.260497 0.054947 -0.118659 -0.164980 -0.114029 -0.213196 -0.109399 -0.113858 0.132803 0.154257 0.156496 0.112023 0.115902 0.094922 0.128303 0.114539 0.125485 0.119799 0.120442 0.128803 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 16.4222 14.2791 8.3510 8.3259 8.3301 8.3867 8.3755 6.4662 6.0484 5.7395 5.9451 6.1187 6.1650 6.1140 6.2132 6.1094 6.1139 0.8672 0.8457 0.8435 0.8880 0.8841 0.9051 0.8717 0.8855 0.8745 0.8802 0.8796 0.8712 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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