Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C F F C C C C C C H H H H H H H H 1 1 2 2 1 1 1 1 1 1 3 3 3 3 3 3 3 3 134.0824064 AuxInfo=1/0/N:1,8,7,9,6,10,5,2,3,4/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18nCCFFC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s1;s1;s1;s6;s7;s8;s9;s10;/rC:2.271,-.3764,.7965;1.3634,.1549,-.2878;1.6573,-.4746,-1.4618;1.6357,1.4758,-.4929;-.1021,-.0126,.0224;-.7893,.9796,.7109;-2.1248,.8038,1.0386;-2.7835,-.3629,.6824;-2.0998,-1.3547,-.0042;-.7643,-1.1817,-.3334;3.3186,-.2347,.5301;2.0907,-1.439,.9529;2.0763,.1356,1.7376;-.2901,1.8971,.9922;-2.6523,1.5839,1.5713;-3.8262,-.4983,.9376;-2.6079,-2.2661,-.2898;-.2448,-1.9616,-.8739; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 578 RIJ-COSX (HFX calculated with COS-X)) on IntName C8F2H8_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 810 ENuc 525.1266938553 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.971e-06 Time for diagonalization 0.177 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.312 sec 6 6 9 9 6 6 6 6 6 6 1 1 1 1 1 1 1 1 134.0824064 AuxInfo=1/0/N:1,8,7,9,6,10,5,2,3,4/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18nCCFFC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s1;s1;s1;s6;s7;s8;s9;s10;/rC:2.271,-.3764,.7965;1.3634,.1549,-.2878;1.6573,-.4746,-1.4618;1.6357,1.4758,-.4929;-.1021,-.0127,.0224;-.7893,.9796,.7109;-2.1248,.8038,1.0386;-2.7835,-.3629,.6824;-2.0998,-1.3547,-.0042;-.7643,-1.1817,-.3334;3.3186,-.2347,.5301;2.0907,-1.439,.9529;2.0763,.1356,1.7376;-.2901,1.8971,.9922;-2.6523,1.5839,1.5713;-3.8262,-.4983,.9376;-2.6079,-2.2661,-.2898;-.2448,-1.9616,-.8739; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 134.0824064 AuxInfo=1/0/N:1,8,7,9,6,10,5,2,3,4/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18nCCFFC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s1;s1;s1;s6;s7;s8;s9;s10;/rC:2.271,-.3764,.7965;1.3634,.1549,-.2878;1.6573,-.4746,-1.4618;1.6357,1.4758,-.4929;-.1021,-.0126,.0224;-.7893,.9796,.7109;-2.1248,.8038,1.0386;-2.7835,-.3629,.6824;-2.0998,-1.3547,-.0042;-.7643,-1.1817,-.3334;3.3186,-.2347,.5301;2.0907,-1.439,.9529;2.0763,.1356,1.7376;-.2901,1.8971,.9922;-2.6523,1.5839,1.5713;-3.8262,-.4983,.9376;-2.6079,-2.2661,-.2898;-.2448,-1.9616,-.8739; -508.12514017 525.12669386 -1033.25183403 -1737.42185856 704.17002453 -1015.06112241 506.93598224 2.00234578 37.000005031247 37.000005031247 74.000010062495 -20.061788603632 -1.380888223858 -21.442676827491 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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5.6797 5.7320 5.8756 6.1757 6.2093 6.3309 6.4885 6.7683 7.7840 8.0106 8.2609 8.3702 8.5484 8.7868 9.0507 9.3491 9.4461 9.5040 9.7314 9.9351 10.0001 10.2468 10.2736 10.6917 10.9616 11.4067 11.4579 11.6477 11.6885 11.8026 12.0778 12.4469 12.9070 13.2914 13.5075 13.7576 13.8049 13.9718 14.2239 14.6805 14.8050 15.2364 15.4002 15.9042 15.9346 16.5578 16.6566 16.8805 17.0634 17.3102 17.5098 17.8070 18.1336 18.5786 18.8953 18.9874 19.1825 19.3007 19.5458 20.5842 20.6256 21.2847 21.4040 21.6661 22.0038 22.2986 22.4241 22.6022 22.7449 22.7987 23.0953 23.1655 23.4163 23.4988 23.7281 23.9367 24.1211 24.6507 24.7392 24.9983 25.4342 25.5048 26.1285 26.3242 26.5081 26.9634 26.9887 27.0321 27.2860 27.6113 27.7047 27.8137 28.1115 28.2430 28.6629 29.1698 29.1997 29.6077 29.7784 29.9876 30.1490 30.1602 30.6644 30.9420 31.0366 31.2843 31.9864 32.2271 32.2748 32.3888 32.9208 33.8831 34.1930 34.2921 34.4333 34.8250 34.8480 35.0204 35.4619 35.6087 35.8317 36.2845 36.3067 37.6811 38.2208 38.2409 38.5431 39.1725 39.4222 39.5779 40.2746 40.5166 41.2618 42.2931 42.3885 42.9172 42.9662 43.0778 44.4138 45.1474 45.5718 45.8383 46.3734 47.2788 47.3894 47.7332 48.1683 48.4841 48.8574 49.1462 50.0445 50.4210 50.4970 50.6100 51.3219 51.6002 51.7193 51.7797 52.2502 52.3452 52.5538 52.7171 52.9953 53.0278 53.7024 53.8615 53.9935 54.5512 54.6006 54.8073 54.8503 55.1531 55.7359 55.7900 56.0572 56.5486 56.8431 57.2467 57.2732 57.4687 57.5013 57.9851 58.0534 58.1140 58.7122 58.9036 59.4583 59.4756 59.6383 59.8972 60.4291 60.5800 60.6112 60.8416 61.3071 61.6852 61.9238 61.9878 62.0299 62.4222 62.8810 63.1236 63.1608 63.4137 63.9814 64.0510 64.2685 64.9869 65.0804 65.2140 65.5044 65.7525 66.1069 66.2679 66.9108 67.1341 67.2639 67.5608 68.1709 68.2181 68.3330 68.9335 69.5380 69.5800 69.7921 70.0330 70.4017 70.7515 71.0086 71.3749 71.4212 71.8431 71.9611 72.4233 72.5556 72.9013 72.9163 73.5875 73.6506 74.1848 74.4363 74.5098 74.9956 75.6773 76.0288 76.0746 76.2556 76.4151 76.9087 76.9625 77.0411 77.4828 77.9117 78.3160 78.5905 78.7070 78.8023 79.2463 79.4141 80.1533 80.2379 80.3250 80.6296 81.3205 81.3794 81.4391 81.9015 81.9256 82.4047 83.0424 83.2026 83.6056 84.1651 84.7567 84.9783 85.7902 85.9772 86.3261 86.6843 87.3510 87.5479 87.6144 87.8732 88.3807 89.0289 89.1315 89.8652 90.2694 90.3519 91.0574 91.3399 91.7714 92.0174 92.4891 93.1436 94.3545 95.2345 95.4012 95.7808 96.7147 97.2481 97.3349 97.7450 98.3784 98.6684 99.1216 99.5615 99.6656 100.0731 100.2002 100.9668 101.1741 101.7190 102.1947 102.4547 102.5592 103.2774 104.0735 104.1074 104.4039 104.8981 104.9636 105.8843 106.4208 107.8221 108.1177 109.6623 109.8586 110.3795 110.5224 110.6788 111.7791 112.5103 113.6536 115.4788 116.0366 116.4170 116.9973 117.5011 117.8792 119.3917 119.6648 119.6984 121.0795 121.2959 122.1599 122.1845 123.2046 123.3694 124.9422 124.9898 125.1407 126.2677 126.4714 128.1064 129.1876 129.7786 131.2230 131.5763 131.6211 134.1900 134.5146 135.3268 135.5909 136.8183 137.6283 138.0185 138.4454 138.7209 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181.2343 181.2435 181.6883 181.8057 182.2248 182.9353 182.9438 183.2085 184.4509 184.5378 184.7349 184.9992 185.1805 185.4645 186.1711 186.2040 186.6894 186.8917 187.2317 187.4571 187.6247 187.9714 188.8303 188.8882 189.4616 189.6036 189.8937 190.4180 190.6999 190.8206 191.2201 191.7183 192.2103 192.7159 193.0036 193.2704 194.6366 194.6748 195.3094 195.8889 195.9928 196.0289 196.8395 197.0911 197.4461 198.2191 198.7005 199.0211 199.2931 199.6832 200.1470 201.2149 201.5176 201.9784 202.4266 203.0073 203.9497 204.0420 204.3189 204.6960 205.2573 206.1977 206.3956 206.6117 207.0775 207.6884 208.0932 208.8982 209.3151 209.4212 209.5977 210.0210 210.2794 210.8004 210.9921 211.1475 211.1541 212.1821 212.8340 213.0476 213.6782 213.9601 214.4897 214.9280 215.6701 216.0793 216.2562 216.4107 216.7088 217.3820 218.1841 218.2541 218.4621 219.4258 220.4813 221.0287 221.2397 221.5028 221.7255 222.5448 222.6018 222.8899 223.5121 224.2174 224.2539 224.8779 225.8814 226.6964 226.9972 227.2859 227.4586 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