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:1.637,-.3817,1.1366;-1.0579,1.4047,.9168;-.1005,-.2056,.0087;-.8801,-1.515,.513;.0429,-.0629,-1.4574;2.5561,1.0984,.5641;-1.9649,2.1491,-.4905;3.764,.7469,-.2915;-3.4114,1.7004,-.6106;3.4263,.0557,-1.6024;-3.5812,.2218,-.9173;-.9171,-2.6979,-.3001;.4136,-3.4153,-.359;2.8597,1.6286,1.4669;1.8685,1.7541,.0268;-1.403,1.9441,-1.4015;-1.9101,3.2228,-.3065;4.295,1.6823,-.4932;4.4528,.1295,.2907;-3.9518,1.9567,.3036;-3.8637,2.2957,-1.4099;2.9485,-.9084,-1.4321;4.3303,-.119,-2.1856;2.742,.6509,-2.2062;-4.6276,-.0148,-1.1087;-3.2545,-.3958,-.0813;-3.0053,-.069,-1.7972;-1.2639,-2.4448,-1.3039;-1.6734,-3.3282,.1665;.2902,-4.3585,-.8923;1.1655,-2.8317,-.8893;.7916,-3.639,.6382; 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 1310.5859418257 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 1.542e-04 Time for diagonalization 0.200 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.227 sec Total time needed 0.430 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:1.637,-.3817,1.1366;-1.0579,1.4047,.9168;-.1005,-.2056,.0087;-.8801,-1.515,.513;.0429,-.0629,-1.4574;2.5561,1.0984,.5641;-1.9649,2.1491,-.4905;3.764,.7469,-.2915;-3.4114,1.7004,-.6106;3.4263,.0557,-1.6024;-3.5812,.2218,-.9173;-.9171,-2.6979,-.3001;.4136,-3.4153,-.359;2.8597,1.6286,1.4669;1.8685,1.7541,.0268;-1.403,1.9441,-1.4015;-1.9101,3.2228,-.3065;4.295,1.6823,-.4932;4.4528,.1295,.2907;-3.9518,1.9567,.3036;-3.8637,2.2957,-1.4099;2.9485,-.9084,-1.4321;4.3303,-.119,-2.1856;2.742,.6509,-2.2062;-4.6276,-.0148,-1.1087;-3.2545,-.3958,-.0813;-3.0053,-.069,-1.7972;-1.2639,-2.4448,-1.3039;-1.6734,-3.3282,.1665;.2902,-4.3585,-.8923;1.1655,-2.8317,-.8893;.7916,-3.639,.6382; 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:1.637,-.3817,1.1366;-1.0579,1.4047,.9168;-.1005,-.2056,.0087;-.8801,-1.515,.513;.0429,-.0629,-1.4574;2.5561,1.0984,.5641;-1.9649,2.1491,-.4905;3.764,.7469,-.2915;-3.4114,1.7004,-.6106;3.4263,.0557,-1.6024;-3.5812,.2218,-.9173;-.9171,-2.6979,-.3001;.4136,-3.4153,-.359;2.8597,1.6286,1.4669;1.8685,1.7541,.0268;-1.403,1.9441,-1.4015;-1.9101,3.2228,-.3065;4.295,1.6823,-.4932;4.4528,.1295,.2907;-3.9518,1.9567,.3036;-3.8637,2.2957,-1.4099;2.9485,-.9084,-1.4321;4.3303,-.119,-2.1856;2.742,.6509,-2.2062;-4.6276,-.0148,-1.1087;-3.2545,-.3958,-.0813;-3.0053,-.069,-1.7972;-1.2639,-2.4448,-1.3039;-1.6734,-3.3282,.1665;.2902,-4.3585,-.8923;1.1655,-2.8317,-.8893;.7916,-3.639,.6382; -1604.66994999 1310.58594183 -2915.25589182 -4814.94306665 1899.68717483 -3205.02115412 1600.35120413 2.00269862 64.999984993769 64.999984993769 129.999969987538 -101.620853017181 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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17.4667 17.7032 17.8125 17.9545 18.1212 18.2525 18.7557 18.9247 19.1082 19.3902 19.8327 19.9485 19.9977 20.2884 20.5001 20.6262 21.1428 21.4785 21.5692 21.7730 22.2015 22.7154 22.8228 23.1773 23.3495 23.6751 23.8179 24.1111 24.5744 24.7667 24.8420 25.3675 25.5704 25.6101 25.9304 26.0950 26.3228 26.9039 27.0171 27.0938 27.3948 27.8553 27.9180 27.9551 28.0210 28.2720 28.3760 28.6391 28.8345 29.0824 29.1872 29.6604 29.8280 30.0401 30.3060 30.4307 30.6671 30.8279 31.1168 31.2806 31.3377 31.6040 31.6431 31.7946 31.9599 32.2315 32.5301 32.8059 33.0611 33.1309 33.2541 33.4847 33.9044 34.0568 34.1236 34.2464 34.4803 34.7340 34.9149 35.0514 35.2589 35.4410 35.5529 35.7323 36.0130 36.4846 36.7826 37.3531 37.5341 37.9777 38.1984 38.5685 38.6481 38.7788 39.1124 39.6043 39.8483 40.0241 40.1884 40.4157 40.5720 40.8868 41.0495 41.1767 41.2394 41.5903 41.6961 41.8234 41.9450 42.0285 42.1627 42.3157 42.3370 42.6252 42.7309 42.8376 43.0726 43.1258 43.2819 43.4802 43.5947 43.8556 44.0728 44.3369 44.4144 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