Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.2385,1.4955,.5243;3.1098,-1.0727,-.8707;-1.5232,-1.6317,1.0299;-1.7719,.1175,.2609;-3.04,.9521,.7812;-2.0139,.166,-1.3208;1.2357,.4112,.5202;1.5587,-.1357,-.856;4.3178,.2862,-.8875;5.7219,-.2754,-1.008;-3.3431,1.0186,2.1773;-2.9878,-.6974,-1.9236;1.0842,-.3869,1.2463;2.0331,1.0556,.8926;1.6134,.6643,-1.5962;.7839,-.8297,-1.1843;4.0954,.9416,-1.7317;4.2259,.8768,.0254;6.4461,.5399,-1.0202;5.9708,-.925,-.1682;5.8493,-.846,-1.9285;-2.5696,1.5624,2.7246;-3.4534,.0216,2.607;-4.2863,1.5543,2.2691;-2.7783,-1.7445,-1.7012;-2.9196,-.5391,-2.9979;-3.9968,-.4496,-1.5895; 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 761 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 626 ENuc 1235.8117730330 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 1.767e-04 Time for diagonalization 0.130 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.200 sec 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.2385,1.4955,.5243;3.1098,-1.0727,-.8707;-1.5232,-1.6316,1.0299;-1.7719,.1175,.2609;-3.04,.9521,.7812;-2.0139,.166,-1.3208;1.2357,.4112,.5202;1.5587,-.1357,-.856;4.3178,.2862,-.8875;5.7219,-.2754,-1.008;-3.3431,1.0186,2.1773;-2.9878,-.6974,-1.9236;1.0842,-.3869,1.2463;2.0331,1.0556,.8926;1.6134,.6643,-1.5962;.7839,-.8297,-1.1843;4.0954,.9416,-1.7317;4.2259,.8768,.0254;6.4461,.5399,-1.0202;5.9708,-.925,-.1682;5.8493,-.846,-1.9285;-2.5696,1.5624,2.7246;-3.4534,.0216,2.607;-4.2863,1.5543,2.2691;-2.7783,-1.7445,-1.7012;-2.9196,-.5391,-2.9979;-3.9968,-.4496,-1.5895; 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" 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.2385,1.4955,.5243;3.1098,-1.0727,-.8707;-1.5232,-1.6317,1.0299;-1.7719,.1175,.2609;-3.04,.9521,.7812;-2.0139,.166,-1.3208;1.2357,.4112,.5202;1.5587,-.1357,-.856;4.3178,.2862,-.8875;5.7219,-.2754,-1.008;-3.3431,1.0186,2.1773;-2.9878,-.6974,-1.9236;1.0842,-.3869,1.2463;2.0331,1.0556,.8926;1.6134,.6643,-1.5962;.7839,-.8297,-1.1843;4.0954,.9416,-1.7317;4.2259,.8768,.0254;6.4461,.5399,-1.0202;5.9708,-.925,-.1682;5.8493,-.846,-1.9285;-2.5696,1.5624,2.7246;-3.4534,.0216,2.607;-4.2863,1.5543,2.2691;-2.7783,-1.7445,-1.7012;-2.9196,-.5391,-2.9979;-3.9968,-.4496,-1.5895; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 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 1562 GEPOL Volume 1921.6274 GEPOL Surface-area 1020.6338 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1924.23867559 1235.81177303 -3160.05044863 -5111.20290583 1951.15245720 -0.01663401 -3843.84686208 1919.60818649 2.00241221 64.999989361901 64.999989361901 129.999978723801 -112.318121577729 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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41.6008 41.7898 41.9276 42.1342 42.2639 42.3520 42.5584 42.6542 42.7728 43.0046 43.1252 43.1895 43.7743 43.9061 44.1338 44.2690 44.4009 44.5571 44.7990 45.0207 45.2588 45.3237 45.4890 45.6551 45.8716 46.0422 46.3972 46.7571 46.9257 46.9957 47.2922 47.5871 47.6562 48.0934 48.3033 48.6580 48.7734 48.8461 49.2548 49.4583 49.7846 49.9303 50.2748 50.8891 50.9563 51.3740 52.0393 52.6354 53.0019 53.1883 53.4993 53.6884 53.9404 54.1538 54.4275 54.9082 55.1009 55.3131 55.5009 55.5754 55.8227 56.1236 56.4476 56.9858 57.2181 57.7269 58.2514 58.6278 59.2365 59.6078 59.7116 60.2780 60.3911 60.7367 61.4338 61.7303 62.2007 62.7177 62.9664 63.8676 64.2712 64.6983 65.3670 65.9974 66.0243 66.8118 67.3116 67.6280 67.9790 68.8329 69.3599 69.6037 69.9672 70.4283 70.9012 71.3099 71.6045 72.0172 72.1348 72.3520 72.4558 72.6510 73.1431 73.4397 73.7370 74.1592 74.2392 74.7524 75.2723 75.7976 75.9483 76.4503 77.0762 77.5420 77.6655 78.0698 78.2248 78.7672 78.9383 78.9498 79.9818 80.5226 80.6619 80.9141 81.1838 81.3095 81.5739 82.0064 82.2141 82.2832 82.6893 82.9380 83.1994 83.2284 84.0134 84.1531 84.3506 84.4531 84.7364 84.8472 85.0482 85.5380 85.9398 86.5667 86.7586 87.2375 87.5768 87.6334 88.1294 88.2022 88.4975 88.6027 89.1755 89.3679 89.5959 89.8130 90.0218 90.6359 90.7491 91.0250 91.3372 91.4942 92.2723 92.8233 92.8928 92.9806 93.1791 93.3056 93.5600 94.0465 95.2121 96.3709 96.9996 97.3347 97.5224 97.6347 98.0110 98.2523 98.7727 99.4677 99.6010 100.1402 100.3128 100.4624 100.7059 101.0748 101.1405 101.2614 101.5271 101.6538 101.9000 102.1194 102.6897 102.9443 103.1237 103.7872 104.0841 104.5174 104.7678 105.0049 105.3466 106.0200 106.3052 106.3955 106.6832 106.9611 107.2423 107.3339 107.6902 107.8650 108.2939 108.7382 109.6556 109.9389 110.2153 110.6298 111.1576 111.3610 111.5675 111.7724 111.8333 112.3384 112.5520 112.5906 112.9475 113.5422 113.7375 114.0033 114.0600 114.3222 114.7039 115.0298 115.6868 116.0082 116.4564 116.5471 116.9779 117.1038 117.3171 117.9549 118.3092 118.4466 118.5630 119.4368 119.5216 120.4861 120.8471 121.5155 122.3324 122.7123 123.4779 124.3045 124.8302 125.3993 125.9014 126.0909 126.3106 126.8973 127.0998 127.5588 127.9108 129.3315 129.4299 129.9946 131.3713 131.6895 132.5620 132.8291 134.4273 134.8827 135.1421 136.1996 136.5163 136.6108 136.8091 137.2001 137.3205 137.3871 138.3909 138.8802 139.0579 139.2510 139.5234 139.7559 140.4515 141.6661 142.2334 142.3478 143.7350 144.8370 144.9766 145.2825 145.7420 145.9945 146.6750 146.8182 146.9696 147.2638 147.5408 147.7833 147.9105 148.3017 148.6423 149.3942 149.8138 150.8273 151.0760 151.1557 152.0019 152.2615 152.6168 152.8515 153.0076 153.1608 153.9449 154.3548 154.6616 154.8096 155.4728 156.1932 156.6258 157.2001 157.9532 158.5934 159.2092 161.0903 162.6477 163.0805 166.1723 166.3869 167.0691 168.6081 169.4385 172.7421 178.7678 182.1994 182.9236 183.9371 184.1810 186.7584 187.1348 187.5506 187.7676 188.4725 188.6614 188.7621 188.9319 189.4343 189.8312 190.0323 190.8395 191.3387 191.6830 192.2718 194.7940 196.7121 197.3560 198.6009 199.6845 200.9325 210.4100 218.7227 230.1411 246.5193 246.9767 247.3322 247.6986 255.4933 256.6093 258.6818 260.9479 262.1034 430.9229 519.0169 527.2777 538.9807 632.1365 633.8690 635.7054 641.9044 641.9234 645.6039 1199.5552 1201.3381 -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 S S S P O O C C C C C C H H H H H H H H H H H H H H H -0.161292 -0.165020 -0.453823 0.655130 -0.354789 -0.340266 -0.110767 -0.113871 -0.118564 -0.253051 -0.106869 -0.115516 0.117173 0.133794 0.107587 0.109425 0.095745 0.093189 0.093500 0.088449 0.088004 0.110432 0.110775 0.128349 0.108539 0.128559 0.125176 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 16.1613 16.1650 16.4538 14.3449 8.3548 8.3403 6.1108 6.1139 6.1186 6.2531 6.1069 6.1155 0.8828 0.8662 0.8924 0.8906 0.9043 0.9068 0.9065 0.9116 0.9120 0.8896 0.8892 0.8717 0.8915 0.8714 0.8748 16.0000 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