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:-2.4204,-.6594,1.7505;-2.392,-.0363,-.052;-1.0653,.761,-.53;-2.4965,-1.1226,-1.2141;-3.5065,1.0151,-.4849;4.5438,-1.7187,.3331;5.1585,.3014,.0336;4.3101,-.5532,.1221;2.5256,1.1746,-.2176;.2271,.3861,-.3386;2.9132,-.1612,-.0373;1.163,1.4078,-.3601;.6306,-.9289,-.1599;1.9762,-1.1861,-.007;3.435,2.3691,-.2619;-3.479,-2.1516,-1.1538;-4.0068,1.9953,.4185;.814,2.4229,-.4974;-.0728,-1.748,-.1427;2.3034,-2.2049,.1339;2.8393,3.2726,-.3792;4.025,2.4711,.6466;4.1364,2.3179,-1.0923;-3.2424,-2.8582,-1.9447;-4.4774,-1.7472,-1.3234;-3.4567,-2.6633,-.1906;-3.2814,2.7958,.5662;-4.255,1.5547,1.3844;-4.9047,2.4077,-.0343; 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 1527.8653812257 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 5.662e-06 Time for diagonalization 0.312 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 sec Total time needed 0.470 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:-2.4204,-.6594,1.7505;-2.392,-.0363,-.052;-1.0653,.761,-.53;-2.4965,-1.1226,-1.2141;-3.5065,1.0151,-.4849;4.5438,-1.7187,.3331;5.1585,.3014,.0336;4.3101,-.5532,.1221;2.5256,1.1746,-.2176;.2271,.3861,-.3386;2.9132,-.1612,-.0373;1.163,1.4078,-.3601;.6306,-.9289,-.1599;1.9762,-1.1861,-.007;3.435,2.3691,-.2619;-3.479,-2.1516,-1.1538;-4.0068,1.9953,.4185;.814,2.4229,-.4974;-.0728,-1.748,-.1427;2.3034,-2.2049,.1339;2.8393,3.2726,-.3792;4.025,2.4711,.6466;4.1364,2.3179,-1.0923;-3.2424,-2.8582,-1.9447;-4.4774,-1.7472,-1.3234;-3.4567,-2.6633,-.1906;-3.2814,2.7958,.5662;-4.255,1.5547,1.3844;-4.9047,2.4077,-.0343; 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 4 265.1387609999999 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:-2.4204,-.6594,1.7505;-2.392,-.0363,-.052;-1.0653,.761,-.53;-2.4965,-1.1226,-1.2141;-3.5065,1.0151,-.4849;4.5438,-1.7187,.3331;5.1585,.3014,.0336;4.3101,-.5532,.1221;2.5256,1.1746,-.2176;.2271,.3861,-.3386;2.9132,-.1612,-.0373;1.163,1.4078,-.3601;.6306,-.9289,-.1599;1.9762,-1.1861,-.007;3.435,2.3691,-.2619;-3.479,-2.1516,-1.1538;-4.0068,1.9953,.4185;.814,2.4229,-.4974;-.0728,-1.748,-.1427;2.3034,-2.2049,.1339;2.8393,3.2726,-.3792;4.025,2.4711,.6466;4.1364,2.3179,-1.0923;-3.2424,-2.8582,-1.9447;-4.4774,-1.7472,-1.3234;-3.4567,-2.6633,-.1906;-3.2814,2.7958,.5662;-4.255,1.5547,1.3844;-4.9047,2.4077,-.0343; -1520.70430801 1527.86538123 -3048.56968923 -5125.99805126 2077.42836202 -3036.88013870 1516.17583070 2.00298678 71.999982327292 71.999982327292 143.999964654584 -108.029698649734 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.6391 -2103.7553 -525.2207 -524.8695 -524.8610 -524.0754 -524.0404 -399.0547 -282.3923 -281.6136 -281.5898 -281.4129 -281.0717 -280.5695 -280.3327 -280.2676 -279.8064 -218.2233 -184.9699 -162.5293 -162.3753 -162.3730 -134.7213 -134.7020 -134.6558 -37.1224 -33.8694 -32.5464 -32.1365 -32.1072 -27.7331 -25.4089 -24.9781 -24.2330 -22.8745 -22.7988 -22.6439 -21.8393 -20.4189 -19.9610 -18.7513 -18.1197 -18.0159 -17.8362 -17.6606 -17.0824 -16.5228 -16.3831 -16.1008 -15.8309 -15.6402 -15.5175 -15.3549 -14.7428 -14.5396 -14.2912 -14.0224 -13.7108 -13.2422 -12.8507 -12.7459 -12.5247 -12.1133 -12.0077 -11.6810 -11.1414 -11.1117 -10.6622 -9.9540 -9.8169 -9.5410 -9.3949 -0.2686 1.1586 2.1040 2.8655 3.1077 3.2211 3.3466 3.5286 3.7272 3.9637 4.1317 4.1642 4.7368 4.7895 5.0759 5.2110 5.3712 5.4456 5.4985 5.7723 5.8326 5.9950 6.2631 6.6710 6.7244 7.0285 7.1084 7.1661 7.4596 7.5899 7.7390 7.9104 8.1016 8.1483 8.4350 8.4778 8.7962 8.9405 9.0657 9.2392 9.4638 9.6730 9.7182 10.0215 10.5309 10.7690 10.8653 10.9664 11.0858 11.3438 11.5730 11.5895 11.6659 11.8727 11.9769 12.2608 12.3591 12.5155 12.6012 12.7443 13.0308 13.1357 13.1653 13.2990 13.4260 13.7314 13.8307 13.9864 14.1013 14.2305 14.2940 14.4686 14.5650 14.6428 14.8604 14.9607 15.1135 15.3101 15.3742 15.5631 15.6912 15.8418 15.9271 16.1198 16.4058 16.5659 16.9553 17.0556 17.2923 17.4890 17.8039 18.1361 18.3189 18.4879 18.7962 19.0322 19.1702 19.2724 19.3535 19.5461 19.7268 19.9302 20.0862 20.3668 20.3960 20.7394 20.9510 21.2680 21.4743 21.8199 21.9896 22.2945 22.3820 22.7083 22.8542 23.1511 23.2508 23.3526 23.7087 23.7417 23.9234 24.1308 24.3938 24.6360 24.8378 25.0024 25.2299 25.4993 25.7544 25.8568 26.3263 26.4105 26.7043 26.8840 26.9783 27.0879 27.3904 27.8304 28.1288 28.1659 28.3205 28.4139 28.5806 28.5952 28.9388 29.0275 29.6239 29.9034 30.0189 30.1633 30.2375 30.5367 30.7531 30.9963 31.3453 31.4409 31.9630 32.0141 32.2944 32.6736 32.8922 33.1903 33.2892 33.6467 33.8946 34.1053 34.1616 34.5221 34.6441 34.9901 35.1828 35.4021 35.7299 36.3330 36.5496 36.6505 36.9627 37.3545 37.6395 37.8025 38.3492 38.5214 38.8497 38.9772 39.0345 39.4892 39.6409 39.6828 40.0154 40.3459 40.4572 40.7765 40.9617 41.1282 41.1981 41.3238 41.5645 41.6516 41.8637 42.1321 42.3900 42.6277 42.7379 42.9367 43.0005 43.3253 43.3527 43.4674 43.7730 43.9237 44.2666 44.4565 44.7214 44.9142 45.0255 45.1268 45.5845 45.7787 46.2847 46.3770 46.5871 46.7376 46.9705 47.1055 47.4610 47.6337 47.8374 48.2177 48.4774 48.6327 48.8738 49.2261 49.3579 49.7281 49.8638 50.1602 50.4391 50.6779 51.5290 51.9428 52.2794 52.5886 52.9244 53.3484 53.7655 54.0608 54.2415 54.5194 54.6285 54.8929 55.1864 55.3987 55.8473 55.9262 56.3742 56.6515 57.0018 57.1159 57.4264 57.6643 57.8920 58.6610 58.9853 59.3672 59.4755 59.7319 60.3527 60.6057 60.9195 61.2874 61.6403 62.0595 62.4035 62.4632 62.9256 63.1692 63.1835 63.5534 63.7596 64.3196 64.5329 64.7085 65.1028 65.4484 66.0118 66.2981 66.4096 67.3116 67.8377 68.5650 69.1873 69.3249 69.4473 70.2781 70.9275 71.2934 71.5050 71.6361 71.9896 72.1279 72.2941 72.5526 72.8677 72.9559 73.7209 74.6286 74.7527 75.3157 75.3642 75.9099 76.1040 76.4400 76.7808 76.9533 77.2497 77.3162 77.4379 77.6486 78.0974 78.1951 78.3166 78.4547 78.5957 79.0434 79.2283 79.2768 79.6023 80.1801 80.6575 80.7234 80.8657 81.0089 81.2991 81.4537 81.5140 81.7070 81.8773 81.9571 82.2788 82.4245 82.6796 82.9158 83.2033 83.5635 83.6782 83.7841 84.0131 84.2463 84.3424 84.7643 84.8912 85.3173 85.5527 85.7442 85.9402 86.0314 86.4486 86.8704 87.5108 87.9737 88.0560 88.1800 88.5756 88.7763 88.9345 89.1548 89.5467 89.9363 90.1735 90.2663 90.5534 91.0600 91.3145 91.7058 91.8523 92.1987 92.2440 92.3410 92.5072 92.7076 93.0016 93.4247 93.7764 94.0482 94.3431 94.8487 94.9694 95.2067 95.4870 95.5589 95.8471 96.5343 96.7097 96.8842 97.0264 97.1493 97.7644 98.2637 98.5279 98.6016 99.1945 99.6396 99.8449 100.0204 100.0848 100.2747 100.3601 100.7837 100.9504 101.3372 101.6213 101.7611 101.8505 102.2454 103.1440 103.6471 103.7553 104.2613 104.7813 105.2541 105.4574 105.6981 105.8286 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