Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F Si N C C C C N C C C C H H H H H H H H 1 2 3 4 4 4 4 3 4 4 4 4 5 5 5 5 5 5 5 5 171.18290319999994 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,1,3,8,2/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3/rA:20nFSi3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.1073,-2.1449,.9271;.0306,-.7108,.3077;-1.4751,-.0692,.0528;-2.6721,-.5231,.6489;-3.6737,.2641,.2132;-3.1244,1.2356,-.688;-1.797,1.0271,-.7756;1.4712,.0306,-.0353;1.6842,1.3982,-.31;2.9976,1.5714,-.5512;3.6488,.2988,-.4334;2.7207,-.6231,-.1155;-2.6793,-1.3596,1.3282;-4.7093,.1697,.496;-3.6726,1.9958,-1.2201;-1.0509,1.5167,-1.3792;.882,2.1153,-.2598;3.4709,2.5127,-.778;4.6999,.1041,-.569;2.813,-1.6821,.0611; 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 678 RIJ-COSX (HFX calculated with COS-X)) on IntName C8FH8N2Si_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 937 ENuc 754.3268821304 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 1.181e-05 Time for diagonalization 0.287 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.233 sec Total time needed 0.523 sec 9 14 7 6 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 171.18290319999994 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,1,3,8,2/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3/rA:20nFSi3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.1073,-2.1449,.9271;.0306,-.7108,.3077;-1.4751,-.0692,.0528;-2.6721,-.5231,.6489;-3.6737,.2641,.2132;-3.1244,1.2356,-.688;-1.797,1.0271,-.7756;1.4712,.0306,-.0353;1.6842,1.3982,-.31;2.9976,1.5714,-.5512;3.6488,.2988,-.4334;2.7207,-.6231,-.1155;-2.6793,-1.3596,1.3282;-4.7093,.1697,.496;-3.6726,1.9958,-1.2201;-1.0509,1.5167,-1.3792;.882,2.1153,-.2598;3.4709,2.5127,-.778;4.6999,.1041,-.569;2.813,-1.6821,.0611; 1 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 16 171.18290319999994 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,1,3,8,2/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3/rA:20nFSi3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.1073,-2.1449,.9271;.0306,-.7108,.3077;-1.4751,-.0692,.0528;-2.6721,-.5231,.6489;-3.6737,.2641,.2132;-3.1244,1.2356,-.688;-1.797,1.0271,-.7756;1.4712,.0306,-.0353;1.6842,1.3982,-.31;2.9976,1.5714,-.5512;3.6488,.2988,-.4334;2.7207,-.6231,-.1155;-2.6793,-1.3596,1.3282;-4.7093,.1697,.496;-3.6726,1.9958,-1.2201;-1.0509,1.5167,-1.3792;.882,2.1153,-.2598;3.4709,2.5127,-.778;4.6999,.1041,-.569;2.813,-1.6821,.0611; -806.72107418 754.32688213 -1561.04795631 -2587.61149912 1026.56354282 -1611.79078755 805.06971337 2.00205120 45.999947391460 45.999947391460 91.999894782920 -27.319810216271 -1.763614971263 -29.083425187535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 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 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 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 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 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0.0000 0.0000 0.0000 0.0000 -1852.2133 -704.9260 -417.0655 -417.0595 -299.9549 -299.9449 -299.9314 -299.9215 -298.8073 -298.8013 -298.7531 -298.7467 -166.0670 -117.3567 -117.1969 -117.1286 -45.5083 -36.9065 -36.6049 -30.8089 -30.3399 -28.9154 -28.7945 -25.2783 -23.8558 -23.8428 -23.4871 -23.3693 -22.7873 -22.6560 -22.0964 -21.7183 -19.3862 -19.2758 -19.0483 -18.8777 -18.8651 -18.5015 -18.0590 -17.9378 -17.5034 -17.3626 -14.0280 -13.4673 -12.2657 -12.2545 -4.3798 -4.1246 -2.0685 -2.0112 -1.6021 -0.9520 -0.9363 -0.6211 -0.3796 -0.2280 -0.1751 -0.0415 0.1048 0.1966 0.2863 0.5727 0.5983 1.1080 1.1691 1.3302 1.3735 2.0480 2.0678 2.1854 2.2400 2.4362 2.5357 2.8696 2.8876 3.1460 3.3192 3.3346 3.7178 4.1582 4.6527 5.0717 5.1998 5.2337 5.3793 5.5517 5.6807 6.0453 6.1439 6.2342 6.2868 6.3740 6.6084 6.7107 6.9563 7.0649 7.0923 7.5394 7.6677 7.7113 7.8502 7.9962 8.0403 8.1379 8.3688 8.5741 8.8826 9.1344 9.1502 9.3066 9.9251 10.0027 10.2131 10.5486 10.6028 11.0167 11.1101 11.6042 11.7463 11.7991 12.0562 12.2015 12.2421 12.3914 12.6828 13.0283 13.3436 13.4168 13.6209 13.8545 14.0387 14.2673 14.3003 14.5144 14.6291 14.9168 14.9855 15.6825 15.9214 16.4880 16.5086 16.6666 16.7751 16.9041 17.4761 17.7092 17.8671 17.8933 18.1387 18.2736 18.2980 18.4256 18.6363 18.9762 19.3654 19.4560 19.7216 19.7265 19.8971 19.9256 20.2163 20.5553 20.6256 20.8100 20.8538 20.8794 21.2079 21.3145 21.5082 21.7781 21.8310 22.0815 22.2834 22.5338 22.7359 22.8165 23.4383 23.5432 23.6243 23.8358 23.9588 24.2938 24.4945 24.7404 24.8040 25.0608 25.1608 25.3030 25.3607 25.6630 25.8320 26.1431 26.2520 26.5163 26.7364 27.0272 27.0539 27.4014 27.4961 27.9347 27.9959 28.1236 28.4699 28.5763 28.7666 29.2379 29.2610 29.7136 29.8413 30.3756 30.5410 31.3297 31.3562 31.9118 32.0713 32.1292 32.2663 32.8252 32.8666 33.1254 33.3252 33.9553 34.0454 34.7361 35.1433 35.3598 35.4686 35.9073 36.0446 36.2987 36.5323 36.6253 37.3108 37.5463 37.6591 37.8243 38.1632 38.3459 38.4378 39.2376 39.5428 39.9125 40.4036 41.3187 41.8634 42.0989 42.3763 42.7615 43.1574 43.5564 43.7046 44.0027 44.1840 44.6595 44.9130 44.9287 45.0951 45.1882 45.4938 45.5055 46.2947 46.5805 47.0477 47.3837 47.8938 48.1251 48.3292 48.7402 48.7732 48.8952 49.0769 49.2191 49.3671 49.4771 49.6995 49.7729 49.9697 50.3576 50.4512 50.6931 50.9604 51.5760 51.6948 51.8535 51.9637 52.2653 52.7610 52.8054 53.1745 53.4717 53.5588 53.7505 53.9077 53.9816 54.4216 54.6976 55.0584 55.4049 55.4613 55.9526 56.1304 56.4265 56.5653 56.5681 56.8915 56.9170 57.0831 57.1145 57.4896 57.6155 57.7554 58.0983 58.2383 58.3212 58.5582 58.6797 58.7708 59.0673 59.1680 59.2916 59.3836 59.7095 59.7468 60.3638 60.6711 60.8947 60.9900 61.4840 61.9319 62.4317 62.5437 62.5915 62.9840 63.0189 63.2888 63.9221 64.1805 64.3467 64.5524 65.0470 65.2389 65.5630 65.7311 66.0330 66.3113 66.5523 66.6945 66.9764 67.1600 67.2114 67.3533 67.4420 67.8818 67.9150 68.0965 68.2301 68.7529 68.8578 68.9415 68.9678 69.3957 69.6769 70.2379 70.4843 70.7281 70.9603 71.0886 71.3507 71.5724 71.6073 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118.0482 118.3912 118.5333 118.5509 120.0004 120.5266 121.1006 122.4078 123.6407 124.0884 125.1518 125.3541 125.6388 125.9617 126.5377 126.6480 127.5135 128.8951 130.1026 131.0445 131.1276 132.6580 132.9096 133.0336 134.2124 134.5538 134.9453 135.2791 136.2674 136.3200 136.4454 137.4356 137.5156 138.1960 138.5107 138.5801 139.4346 139.5292 140.1595 140.2370 140.4232 141.2069 141.3259 141.8320 142.0145 142.1836 143.2958 144.0380 144.6693 145.0089 145.0925 145.4175 146.1898 146.2214 147.2431 147.3679 147.4328 148.1273 148.4304 148.4604 148.7306 149.0470 149.0629 150.7810 150.8066 151.0690 151.4115 151.5320 151.8130 152.0349 152.3547 152.4194 152.6149 152.9070 153.2393 153.6227 154.0164 154.1338 154.9759 154.9938 155.3155 156.8878 157.3962 157.6246 158.3438 158.6171 158.8644 158.8968 159.1715 159.3240 160.1821 160.6507 161.0722 162.2083 162.5998 162.7056 162.9140 162.9466 163.1312 163.5011 163.7752 163.8365 164.3381 164.6121 164.9131 165.3075 165.5494 166.0091 166.2883 166.3060 166.4601 166.7765 166.9070 167.0089 167.0188 167.0986 167.2164 167.4298 167.7006 167.8835 168.2404 168.2695 168.6113 168.7315 169.0765 170.3006 170.3833 170.4190 170.4633 171.1258 171.3770 171.8014 172.1366 172.2599 172.6330 173.0492 173.1002 173.4688 173.6165 174.0905 174.4715 174.5445 174.7703 174.9475 174.9974 175.5054 175.7472 176.3924 176.4602 176.5724 176.6577 176.7946 176.8989 177.1687 177.6277 177.9225 178.2727 178.5332 178.8076 179.1287 179.4189 180.3290 180.7301 180.8028 181.2521 181.7201 182.0262 182.1037 182.2571 182.5809 183.9078 183.9311 184.1882 184.2348 184.3827 184.5031 185.2638 185.4110 187.2904 187.7354 188.0185 188.8693 188.9784 189.4310 189.7067 191.5269 191.6601 191.7033 191.7165 191.8732 192.1220 192.6591 193.1421 194.2077 194.4076 195.2048 195.5234 196.5153 196.6267 196.7165 196.8226 197.7916 197.9918 198.4818 198.5632 200.9773 202.2746 202.3038 202.7371 203.0333 203.2774 203.6197 204.6198 204.7632 204.9542 205.9615 206.1317 206.2586 206.2844 206.7449 206.9876 207.7759 207.9374 208.4981 208.5657 208.7157 208.8099 210.2492 210.3809 210.6048 210.9131 211.7414 211.8708 212.0563 212.8855 213.1567 213.6106 213.9210 214.0109 214.1757 214.4018 214.9387 214.9490 215.4023 215.4818 215.9645 216.4139 216.6240 217.2641 218.0125 218.1605 218.6018 219.0381 219.2681 219.3791 219.6082 219.7055 219.8372 220.1079 220.9047 221.2888 221.4310 221.7579 223.0291 223.2783 223.4142 223.9662 224.2379 224.2954 224.6030 225.4817 226.0133 226.2757 226.5657 226.6150 226.8504 226.9935 227.1163 227.3527 227.4609 228.0171 229.3311 229.7638 230.6816 230.7426 230.8289 230.8848 231.2020 231.2514 231.3167 231.6119 232.0972 232.3064 232.3210 232.4469 233.0262 233.1131 235.5291 235.5932 236.1019 236.7047 237.0059 237.0916 237.9467 238.0761 238.1761 238.4105 240.4174 240.6341 241.6774 241.7366 242.3372 242.9224 243.8252 244.2531 246.1685 246.2902 247.4040 247.9011 248.0971 248.2551 250.0241 250.0904 251.0939 251.6727 253.4262 254.6076 254.9464 256.4738 258.5488 258.6434 260.0593 260.5802 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