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 27 28 29 30 31 S S P O O 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 1 2 3 3 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 5 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.6772,-.7234,1.0879;-.9994,1.0975,1.411;-.121,-.2943,.1392;-.9319,-1.655,.395;-.0474,.1552,-1.2702;2.6195,.7695,.6058;-2.1091,1.9338,.2229;3.2446,.6643,-.775;-3.2868,1.0914,-.2355;4.0462,1.9121,-1.1197;-4.2247,1.8909,-1.1289;-1.105,-2.6027,-.6705;.1709,-3.3274,-1.0377;3.3835,.8778,1.3776;1.9625,1.6376,.6898;-1.512,2.2748,-.6222;-2.4533,2.819,.7618;3.8887,-.2166,-.8113;2.4587,.5106,-1.5138;-2.92,.222,-.7836;-3.824,.7099,.6349;4.4932,1.8256,-2.1095;4.8549,2.083,-.4073;3.4149,2.8015,-1.1232;-5.0626,1.2796,-1.4632;-3.709,2.2563,-2.018;-4.6368,2.7548,-.6051;-1.5238,-2.1015,-1.5455;-1.8516,-3.3027,-.2974;.6218,-3.8092,-.171;-.0547,-4.0999,-1.7739;.9047,-2.6545,-1.4795; 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 852 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 702 ENuc 1285.5973400227 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 1 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 1.608e-04 Time for diagonalization 0.198 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.260 sec Total time needed 0.462 sec 16 16 15 8 8 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 1 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.6772,-.7234,1.0879;-.9994,1.0975,1.411;-.121,-.2943,.1392;-.9319,-1.655,.395;-.0474,.1552,-1.2702;2.6195,.7695,.6058;-2.1091,1.9338,.2229;3.2446,.6643,-.775;-3.2868,1.0914,-.2355;4.0462,1.9121,-1.1197;-4.2247,1.8909,-1.1289;-1.105,-2.6027,-.6705;.1709,-3.3274,-1.0377;3.3835,.8778,1.3776;1.9625,1.6376,.6898;-1.512,2.2748,-.6222;-2.4533,2.819,.7618;3.8887,-.2166,-.8113;2.4587,.5106,-1.5138;-2.92,.222,-.7836;-3.824,.7099,.6349;4.4932,1.8256,-2.1095;4.8549,2.083,-.4073;3.4149,2.8015,-1.1232;-5.0626,1.2796,-1.4632;-3.709,2.2563,-2.018;-4.6368,2.7548,-.6051;-1.5238,-2.1015,-1.5455;-1.8516,-3.3027,-.2974;.6218,-3.8092,-.171;-.0547,-4.0999,-1.7739;.9047,-2.6545,-1.4795; 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 4 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.6772,-.7234,1.0879;-.9994,1.0975,1.411;-.121,-.2943,.1392;-.9319,-1.655,.395;-.0474,.1552,-1.2702;2.6195,.7695,.6058;-2.1091,1.9338,.2229;3.2446,.6643,-.775;-3.2868,1.0914,-.2355;4.0462,1.9121,-1.1197;-4.2247,1.8909,-1.1289;-1.105,-2.6027,-.6705;.1709,-3.3274,-1.0377;3.3835,.8778,1.3776;1.9625,1.6376,.6898;-1.512,2.2748,-.6222;-2.4533,2.819,.7618;3.8887,-.2166,-.8113;2.4587,.5106,-1.5138;-2.92,.222,-.7836;-3.824,.7099,.6349;4.4932,1.8256,-2.1095;4.8549,2.083,-.4073;3.4149,2.8015,-1.1232;-5.0626,1.2796,-1.4632;-3.709,2.2563,-2.018;-4.6368,2.7548,-.6051;-1.5238,-2.1015,-1.5455;-1.8516,-3.3027,-.2974;.6218,-3.8092,-.171;-.0547,-4.0999,-1.7739;.9047,-2.6545,-1.4795; -1604.67273051 1285.59734002 -2890.27007053 -4764.86602745 1874.59595692 -3205.03201881 1600.35928830 2.00269530 65.000121772654 65.000121772654 130.000243545308 -101.619886582579 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 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17.2806 17.3861 17.5764 18.0061 18.0657 18.3231 18.4955 18.5069 18.6901 18.7089 19.2651 19.4494 19.5191 19.6247 20.1685 20.5311 20.9219 21.5306 21.7333 22.1934 22.4049 22.4685 22.5755 22.8000 23.3624 23.4605 23.9837 24.0962 24.4609 24.6858 24.8208 25.0517 25.2216 25.5016 25.6387 25.8821 26.0469 26.3766 26.4850 26.8853 27.2395 27.4890 27.6529 27.8634 27.9702 28.0685 28.1765 28.4647 28.6125 28.8032 28.9294 29.2134 29.6488 29.7403 30.0275 30.2443 30.2760 30.4188 30.7326 30.8439 31.3930 31.6739 31.7600 31.8840 32.1478 32.2330 32.5617 32.6608 33.0066 33.1106 33.3496 33.4542 33.8946 34.0622 34.1505 34.3385 34.5014 34.6733 34.8285 34.9985 35.4438 35.4865 35.7480 36.0449 36.0915 36.5134 36.7785 37.1552 37.2976 37.6635 37.8962 38.3431 38.3684 38.5819 38.7248 38.9426 39.2929 39.6291 39.8522 40.0512 40.4319 40.7069 40.9188 41.0662 41.1905 41.2398 41.3211 41.5006 41.6873 41.7194 41.8997 42.0096 42.1832 42.2960 42.4069 42.5121 42.6230 42.8381 42.9778 42.9985 43.2113 43.3485 43.6504 43.8224 43.9728 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