Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H 1 2 3 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 131.0867032 AuxInfo=1/0/N:8,7,9,6,10,5,2,3,1,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:18nNC3FNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s1;s1;s4;s6;s7;s8;s9;s10;/rC:2.0428,-.0458,1.1133;1.9901,-.2194,-.1784;3.112,-.4348,-.7879;.9148,-.1975,-.9115;-.3953,.002,-.3556;-1.1301,-1.1064,.0399;-2.4005,-.9135,.5594;-2.9175,.3695,.6731;-2.1704,1.4681,.2714;-.8979,1.2908,-.2495;2.9263,-.0801,1.6012;1.2033,.1318,1.6476;1.0236,-.3408,-1.9095;-.7237,-2.1041,-.0677;-2.9882,-1.767,.8671;-3.912,.5138,1.0724;-2.5805,2.4648,.3551;-.3136,2.14,-.5809; 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 C7FH8N2_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 72 Dim 810 ENuc 505.6279073502 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 6.216e-06 Time for diagonalization 0.149 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.125 sec Total time needed 0.276 sec 7 6 9 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 131.0867032 AuxInfo=1/0/N:8,7,9,6,10,5,2,3,1,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:18nNC3FNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s1;s1;s4;s6;s7;s8;s9;s10;/rC:2.0428,-.0458,1.1133;1.9901,-.2194,-.1784;3.112,-.4348,-.7879;.9148,-.1975,-.9115;-.3953,.002,-.3556;-1.1301,-1.1064,.0399;-2.4005,-.9135,.5594;-2.9175,.3695,.6731;-2.1704,1.4681,.2714;-.8979,1.2908,-.2495;2.9263,-.0801,1.6012;1.2033,.1318,1.6476;1.0236,-.3408,-1.9095;-.7237,-2.1041,-.0677;-2.9882,-1.767,.8671;-3.912,.5138,1.0724;-2.5805,2.4648,.3551;-.3136,2.14,-.5809; 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 8 131.0867032 AuxInfo=1/0/N:8,7,9,6,10,5,2,3,1,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:18nNC3FNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s1;s1;s4;s6;s7;s8;s9;s10;/rC:2.0428,-.0458,1.1133;1.9901,-.2194,-.1784;3.112,-.4348,-.7879;.9148,-.1975,-.9115;-.3953,.002,-.3556;-1.1301,-1.1064,.0399;-2.4005,-.9135,.5594;-2.9175,.3695,.6731;-2.1704,1.4681,.2714;-.8979,1.2908,-.2495;2.9263,-.0801,1.6012;1.2033,.1318,1.6476;1.0236,-.3408,-1.9095;-.7237,-2.1041,-.0677;-2.9882,-1.767,.8671;-3.912,.5138,1.0724;-2.5805,2.4648,.3551;-.3136,2.14,-.5809; -479.45253777 505.62790735 -985.08044512 -1642.20695748 657.12651236 -957.68101343 478.22847567 2.00255958 35.999978731774 35.999978731774 71.999957463547 -19.361766371681 -1.341655018836 -20.703421390517 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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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 -705.6965 -417.4789 -417.3995 -306.0097 -300.3798 -299.0668 -299.0598 -298.7119 -298.7018 -298.6621 -47.3939 -38.3643 -36.1434 -32.6303 -29.5814 -29.2175 -27.5547 -25.7972 -25.6266 -24.7330 -23.9966 -23.5450 -22.5992 -22.2099 -21.4824 -20.4580 -20.1470 -18.8961 -18.6956 -18.4614 -16.7734 -16.4853 -16.4453 -15.5148 -12.8122 -12.6123 -2.6764 -2.6325 -2.4552 -2.2518 -1.5920 -1.1644 -0.8378 -0.7519 -0.5457 -0.0536 0.1792 0.7265 1.0098 1.3615 1.5928 1.6868 1.7374 2.3319 2.4534 2.4782 2.8097 2.9609 3.0540 3.1885 3.5164 3.8028 4.0709 4.1189 4.7498 4.9212 4.9547 5.3612 5.5842 6.0695 6.1687 6.2859 6.4008 6.4128 6.6071 6.7042 7.0162 7.1297 7.1947 7.5800 7.8055 8.0981 8.1737 8.5894 8.9494 9.0056 9.2134 9.6619 9.9504 10.0740 10.5878 10.6124 10.8705 11.0527 11.3590 11.7094 11.7692 11.7857 12.2252 12.8344 12.9354 12.9824 13.3041 13.4212 13.8741 14.2968 14.6942 15.0377 15.3636 15.4493 15.7671 15.8430 16.4664 16.5417 16.7875 16.9669 16.9995 17.6259 18.1138 18.2123 18.6680 18.8923 19.1635 19.4238 19.4981 19.9426 20.0302 20.2663 20.4233 20.5595 20.6994 21.2537 21.6599 21.7203 22.0398 22.0947 22.4710 22.9137 22.9330 23.4202 23.4853 23.6118 23.7626 23.9191 24.2627 24.2911 24.5125 24.6245 25.2725 25.4786 25.6125 25.6553 26.2443 26.3325 26.3439 26.6339 26.7926 27.2669 27.4459 27.6463 28.3204 28.3796 28.9768 29.1063 29.3173 29.6398 29.7530 29.8079 30.3229 30.7457 31.0562 31.2309 31.4803 31.9171 31.9680 32.6207 32.7485 33.1900 33.3672 33.8494 34.0550 34.5368 34.7776 35.7016 35.8294 36.0993 36.5339 37.4755 38.0782 39.2344 39.6932 40.4991 40.5574 41.1808 41.2045 41.8776 42.2672 42.5168 42.6664 43.4557 44.0330 44.3170 44.7855 44.9453 45.1528 45.6637 46.1459 46.3883 46.4992 46.5749 46.6247 47.1619 47.2456 47.4488 47.7162 48.2503 48.4841 48.6258 48.7936 49.5699 49.8952 49.9071 50.0892 50.1595 50.4263 50.8565 51.4369 51.8994 52.1311 52.3137 52.9723 53.0176 53.2132 53.5864 53.7567 53.8156 54.1141 54.2565 54.4611 54.4849 54.7733 55.4110 55.4451 56.0396 56.8757 57.4876 57.6648 57.6818 57.7491 57.8935 58.3234 58.7761 59.0067 59.0767 59.3997 59.6545 59.9896 60.2130 60.7695 61.3129 61.4884 61.5846 61.6696 61.7572 62.0253 62.2362 62.4335 62.9013 63.1005 63.3665 63.4241 63.7989 64.3266 64.9345 65.2995 65.6563 65.6861 65.9673 66.2929 66.7387 66.7735 67.3597 67.7885 67.8643 68.0179 68.0922 68.2150 68.7363 69.1048 69.4355 69.6278 69.9808 70.3750 70.4649 70.6279 70.9214 71.2622 71.3428 71.8192 71.8939 72.1151 72.2700 72.5466 72.7633 73.0623 73.0900 73.7538 73.9156 74.2680 74.3442 74.6107 75.1223 75.4105 75.4955 75.6620 75.6976 75.9963 76.7450 77.0725 77.3406 77.6228 77.6901 77.7573 78.5993 79.1551 79.5601 79.6835 79.7409 80.7961 80.8651 81.1427 82.2088 82.4940 82.5404 82.9215 83.2121 84.3148 84.6345 85.0479 85.2095 85.8265 86.2840 87.0900 87.7558 87.9516 88.4927 88.8289 89.0364 89.4059 89.5264 90.7591 91.4042 91.4996 92.8644 93.0284 93.2568 93.6166 93.7761 93.9220 94.6188 94.9562 95.2125 95.3387 95.4218 96.2941 96.7118 96.7400 97.7244 98.0670 98.6281 98.8349 99.3460 99.8968 100.2210 100.3890 101.1325 101.7741 102.8523 103.3248 103.3602 105.1633 105.3768 106.1130 106.3153 106.8605 107.7507 108.5105 109.1760 109.2467 109.9014 111.2486 112.0819 112.2037 112.6131 113.1957 113.5198 113.7456 113.7717 115.0063 115.5577 115.6418 116.2331 116.9664 117.8385 118.9171 119.6674 120.0779 121.1173 121.1829 124.5266 124.7955 125.8580 126.1763 126.6836 126.8993 128.3382 128.6483 130.2797 130.4464 131.0252 131.4822 131.7995 132.0053 134.2374 134.6090 135.6028 135.9048 135.9538 136.0146 136.9757 137.7693 138.9409 139.5221 139.5980 139.8830 140.0722 140.9571 141.9220 141.9510 142.8696 143.1740 144.2813 144.5447 144.8861 145.5292 145.7349 146.0546 146.5681 146.6721 147.0324 147.6671 148.0509 148.6376 148.6829 148.9294 149.1567 149.4996 149.8244 150.4757 151.4147 151.7516 151.8299 152.1020 152.4172 152.7481 153.8645 154.6889 154.8724 155.2041 155.3068 155.8219 156.0941 156.4616 156.7291 157.8148 158.2136 158.6102 158.9537 159.3213 159.5221 160.4566 160.5813 161.1382 161.4095 162.2863 162.4314 162.4645 163.2403 163.5541 163.6746 163.8635 164.2419 164.3518 164.7544 165.0829 165.3215 165.4152 165.9729 166.3489 166.6535 166.7632 167.5104 167.5660 168.0167 168.3521 168.7289 168.7858 168.8709 169.5189 169.6677 170.1860 170.7401 171.2907 171.5738 171.7949 171.8793 172.1454 172.2980 172.5468 173.0085 173.3313 173.5369 173.6814 173.9082 174.4112 175.0795 175.5649 175.6084 176.5685 176.7660 176.7957 177.0865 177.6399 177.9071 178.3343 178.7403 179.2977 179.5206 180.6012 180.9267 181.1282 181.6666 182.1246 182.1717 182.7087 182.9183 183.4019 183.9557 184.0067 184.1950 184.2463 184.7000 185.0640 185.5071 185.6912 185.9391 186.1274 186.5289 186.6764 187.8278 187.9329 188.6749 189.7547 190.6519 190.7340 191.1014 191.5322 191.7600 192.1093 192.2282 192.7240 193.4230 193.6252 193.7105 194.2011 194.4067 195.0069 195.1503 195.9988 196.8210 197.1395 197.3352 198.3946 198.4955 198.5380 199.2252 199.9190 200.0023 201.2916 201.8092 202.2270 202.4842 202.5625 203.5146 203.5956 204.8340 205.1673 205.3913 205.6060 205.8690 206.2848 206.3607 206.3933 206.7802 207.2160 207.3524 207.6658 208.5341 208.7534 208.9787 209.4570 210.1037 210.4333 211.9381 212.4401 212.8674 212.9219 212.9935 213.8206 214.0302 214.6449 215.8206 215.8989 216.0651 216.8566 216.8913 217.4704 217.7022 218.1609 218.6187 218.8988 219.4401 219.8270 220.1704 221.3720 221.9030 222.0954 223.0188 223.1106 223.4030 223.6132 224.0281 224.0845 224.2442 225.1043 225.2334 225.5867 226.0509 226.3384 226.8778 227.6372 227.8213 228.4347 228.7210 228.8908 229.6505 229.9478 230.0295 230.0602 230.5577 231.2393 231.4846 231.6221 231.6816 232.4067 232.8276 232.8881 233.2799 233.8397 234.2033 234.2641 235.0103 236.3878 236.7855 237.0423 237.2951 238.0498 238.1034 238.8822 239.6879 239.8396 240.1715 240.8732 241.1786 241.7955 241.8952 243.0771 244.4464 245.4053 246.2901 246.9347 247.3353 247.6083 248.7800 249.1120 249.9396 250.8014 250.9082 251.2593 253.0531 253.1428 256.9916 257.1413 257.6067 257.8499 260.2498 260.4213 262.1806 262.3344 262.6514 263.8459 263.8843 264.4083 264.9625 266.3047 267.3123 267.9188 268.2104 268.6750 270.5752 271.0320 272.0356 272.0913 272.7326 272.8120 275.9614 276.4254 278.8274 278.8635 280.2271 281.1068 283.1326 283.1690 284.7374 285.2162 285.9172 286.6758 287.5318 289.3952 290.6432 292.7347 294.0802 297.5725 298.9134 299.2699 301.0715 301.7799 311.3388 312.2289 313.0019 313.1628 315.6693 317.1875 317.2968 318.1437 318.6111 319.3346 321.6677 322.8364 325.1180 325.9243 326.5031 330.0467 333.5570 334.2462 335.1554 336.8654 339.6681 347.1089 351.3956 351.9916 354.0586 355.5508 364.1858 398.5181 402.0126 403.1487 409.4457 411.1480 413.4168 413.7752 416.3666 430.0429 437.6536 438.1762 441.1100 445.2865 452.8490 461.8451 467.1793 772.6888 780.3992 788.2295 788.7679 799.6192 802.0239 811.3650 1052.0623 1056.1444 1505.5795 4035.9273 4040.8663 4051.2483 4051.3012 4061.2836 4063.5964 4073.7034 5414.1338 5418.3816 7824.1290 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H -0.286614 0.512891 -0.146590 -0.241602 0.172728 -0.108690 -0.070050 -0.099598 -0.066208 -0.114082 0.265790 0.268760 0.264959 0.128543 0.130261 0.129791 0.130362 0.129350 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H 0.767535 -0.635227 0.514985 0.617001 -0.210998 0.086864 0.102060 0.110741 0.101835 0.086566 -0.110415 -0.112708 -0.100855 -0.044639 -0.043409 -0.041079 -0.043483 -0.044773 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C F N C C C C C C H H H H H H H H 7.2866 5.4871 9.1466 7.2416 5.8273 6.1087 6.0701 6.0996 6.0662 6.1141 0.7342 0.7312 0.7350 0.8715 0.8697 0.8702 0.8696 0.8706 7.0000 6.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2866 0.5129 -0.1466 -0.2416 0.1727 -0.1087 -0.0701 -0.0996 -0.0662 -0.1141 0.2658 0.2688 0.2650 0.1285 0.1303 0.1298 0.1304 0.1294 3.3466 4.1654 1.1767 3.2490 3.4832 3.7966 3.8101 3.8580 3.8116 3.7974 0.9659 0.9779 0.9620 0.9772 0.9791 0.9808 0.9785 0.9779 3.3466 4.1654 1.1767 3.2490 3.4832 3.7966 3.8101 3.8580 3.8116 3.7974 0.9659 0.9779 0.9620 0.9772 0.9791 0.9808 0.9785 0.9779 -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 1.4571 0.9186 0.9231 1.1459 1.5092 0.7867 0.9144 1.3225 1.3221 1.3664 0.9637 1.3597 0.9690 1.3645 0.9717 1.3658 0.9680 0.9646 0 1 0 10 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