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 O S C F F F C C C C C C H H H H H 1 2 3 4 4 4 3 3 3 3 3 3 5 5 5 5 5 189.13450959999994 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.3/rA:17nO1S3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:1.0385,.7231,-1.9669;.7007,1.0317,-.5531;1.668,-.2009,.4528;1.4524,-1.4477,.0724;1.3489,-.0712,1.7372;2.9548,.0759,.2989;-.901,.3168,-.19;-1.5958,.7334,.9351;-2.859,.2153,1.174;-3.4143,-.6939,.2845;-2.714,-1.0836,-.8488;-1.4485,-.576,-1.0965;-1.1673,1.4606,1.6135;-3.4129,.529,2.0483;-4.4032,-1.0916,.4699;-3.1565,-1.7844,-1.5438;-.8983,-.8558,-1.9852; 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 645 RIJ-COSX (HFX calculated with COS-X)) on IntName C7F3H5OS_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 98 Dim 847 ENuc 852.4859587591 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 6.100e-06 Time for diagonalization 0.196 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.145 sec Total time needed 0.356 sec 8 16 6 9 9 9 6 6 6 6 6 6 1 1 1 1 1 189.13450959999994 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.3/rA:17nO1S3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:1.0385,.7231,-1.9669;.7007,1.0317,-.5531;1.668,-.2009,.4528;1.4524,-1.4477,.0724;1.3489,-.0712,1.7372;2.9548,.0759,.2989;-.901,.3168,-.19;-1.5958,.7334,.9351;-2.859,.2153,1.174;-3.4143,-.6939,.2845;-2.714,-1.0836,-.8488;-1.4485,-.576,-1.0965;-1.1673,1.4606,1.6135;-3.4129,.529,2.0483;-4.4032,-1.0916,.4699;-3.1565,-1.7844,-1.5438;-.8983,-.8558,-1.9852; 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 8 189.13450959999994 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.3/rA:17nO1S3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:1.0385,.7231,-1.9669;.7007,1.0317,-.5531;1.668,-.2009,.4528;1.4524,-1.4477,.0724;1.3489,-.0712,1.7372;2.9548,.0759,.2989;-.901,.3168,-.19;-1.5958,.7334,.9351;-2.859,.2153,1.174;-3.4143,-.6939,.2845;-2.714,-1.0836,-.8488;-1.4485,-.576,-1.0965;-1.1673,1.4606,1.6135;-3.4129,.529,2.0483;-4.4032,-1.0916,.4699;-3.1565,-1.7844,-1.5438;-.8983,-.8558,-1.9852; -1040.96244019 852.48595876 -1893.44839895 -3128.86745285 1235.41905390 -2080.15882826 1039.19638806 2.00169944 49.000027942079 49.000027942079 98.000055884158 -31.604196165021 -1.939989726584 -33.544185891604 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 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 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 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 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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 0.0000 -2473.7280 -700.4930 -700.3801 -700.3349 -544.0866 -302.6183 -296.0741 -295.7038 -295.5188 -295.4903 -295.4329 -295.3770 -236.4949 -176.4036 -176.3785 -176.2722 -43.5853 -41.0627 -40.9697 -34.0070 -29.3646 -26.6330 -25.7808 -25.0566 -23.0581 -21.1668 -21.0047 -20.8239 -20.6800 -19.4145 -17.9780 -17.5442 -17.5106 -16.5543 -16.4881 -16.2324 -16.0944 -15.8759 -15.2882 -15.1432 -14.8869 -13.8875 -13.2303 -13.0843 -12.7914 -10.8839 -10.0861 -9.2053 -9.0692 0.5211 1.1022 1.7406 2.1616 2.2805 2.5043 2.8266 3.1468 3.6105 3.9785 4.0558 4.2058 4.4954 5.0692 5.2934 5.3568 5.6194 5.6232 5.7075 6.0773 6.3446 6.5850 6.8882 7.1285 7.5129 7.7916 7.8532 8.1585 8.3085 8.6311 8.6928 8.9123 8.9961 9.2266 9.2974 9.5858 9.8868 9.9387 10.2624 10.5221 10.7310 10.8061 10.9350 11.4176 11.5087 11.7305 11.9762 12.3495 12.6262 12.7553 12.9926 13.0637 13.1704 13.5432 13.8238 13.9769 14.5048 14.6870 14.7296 14.8780 15.2344 15.4367 15.7176 15.9131 16.1697 16.2365 16.6113 17.0151 17.1830 17.4922 17.6069 17.8769 18.1408 18.5859 18.7289 19.1136 19.4699 19.7093 20.3220 20.7109 20.9070 21.0476 21.5155 21.7390 21.8230 22.1879 22.3960 22.8070 22.9106 23.0197 23.2394 23.4008 23.5555 23.8582 23.9950 24.3865 24.4822 24.6540 25.3692 25.5412 25.8487 26.0408 26.3037 26.3879 26.7167 26.8657 27.2729 27.4409 27.6028 27.7777 28.0076 28.2095 28.4806 28.8224 28.9285 29.1764 29.4189 29.6042 29.8298 30.1596 30.2167 30.5917 30.7865 31.0186 31.4029 31.8736 32.0929 32.6603 32.9310 33.1760 33.5428 33.7559 33.9255 34.4283 34.4833 34.7706 34.8526 35.0237 35.8256 36.1994 36.4692 37.1862 37.4770 37.9876 38.1986 38.5873 39.3116 39.7842 39.9797 40.5996 41.1095 41.8591 42.3826 42.7159 43.0219 43.0994 43.5949 43.8628 44.2517 44.5088 44.9366 45.0015 45.3821 45.8711 46.5634 46.6006 46.8683 47.3025 47.5762 48.0621 48.2310 48.3806 48.8318 49.0901 49.5066 49.7544 49.9448 50.1917 50.3917 50.6176 50.8164 51.0408 51.1914 51.3615 51.5887 51.8687 51.9819 52.1077 52.6127 52.7491 53.0535 53.3205 53.6811 53.7848 54.2070 54.5296 54.6634 54.7982 55.1605 55.3875 55.7083 56.0998 56.1711 56.4365 56.6568 56.8561 57.1264 57.5918 57.6869 57.8938 58.3852 58.5472 58.7497 59.1778 59.3370 59.5341 59.8746 60.2612 60.3001 61.0609 61.2804 61.3429 61.7731 61.7988 62.0496 62.3680 62.8404 63.0226 63.2376 63.3597 63.9114 64.0390 64.4151 64.4697 64.8562 64.8843 65.5003 65.9702 66.5093 66.5609 67.0626 67.1709 67.7765 68.0302 68.1922 68.3178 68.8443 69.2792 69.5684 70.1291 70.4870 70.7081 70.8713 71.0230 71.2482 71.6868 71.8810 72.4455 73.2789 73.4858 73.6575 74.1152 74.2897 74.5561 74.6728 74.7275 75.2085 75.3922 75.7113 76.0382 76.2508 76.6842 76.7927 77.0957 77.3614 77.4760 77.9170 78.1957 78.5206 78.7959 79.1680 79.2798 79.6804 80.1051 80.3256 80.5618 80.8277 81.3986 81.9686 82.1541 82.6082 82.9039 83.2049 83.6476 83.9516 84.7765 85.0577 85.5354 85.8166 86.2327 86.8651 87.6195 87.7107 87.8384 88.5638 89.1320 89.5991 90.1703 90.5818 91.1518 91.4168 91.4684 91.8100 92.9747 93.1246 93.5992 94.2004 94.2819 94.9449 95.7197 96.0160 96.8743 96.9564 97.2458 97.2862 97.8616 98.1127 98.3351 98.7520 98.8636 99.1335 99.4064 99.7887 100.1954 101.0609 101.6100 102.1307 102.4307 102.7067 103.5192 103.7126 104.2105 104.7848 105.5982 106.2347 106.3416 107.2778 107.6957 108.2093 108.7828 109.3739 109.8799 110.3586 111.0642 111.9910 112.4387 113.0342 113.5804 114.1710 114.6424 114.9793 115.3920 115.9080 116.4769 116.7604 117.1075 117.3192 117.4970 117.5857 117.9296 118.4046 118.7505 118.9805 119.3874 119.4428 120.0913 120.6669 121.6979 121.7710 122.4475 123.3279 123.8072 124.4620 125.1913 125.9476 127.3718 127.8025 128.7910 129.5837 129.9701 130.0658 130.6620 131.8373 132.6151 133.1389 134.0436 134.5053 135.4717 136.1926 136.4054 136.9274 137.1602 137.5184 137.8037 138.7770 138.9091 139.4607 139.8334 140.1377 141.0030 141.7089 141.9287 142.0481 142.3589 143.1468 143.6171 143.9217 144.1700 145.1246 145.3540 145.8484 146.0597 146.9115 147.2561 147.5541 148.0176 148.2199 149.1139 149.1637 149.4628 149.9234 150.3785 150.5521 150.8512 151.3901 152.1680 152.6669 152.7190 152.8169 153.7105 154.0507 154.4750 155.3936 155.6611 155.7817 155.9998 156.4134 157.1980 157.2881 157.9674 158.9974 159.1755 159.2643 159.9378 160.3175 160.7458 160.9044 161.3300 161.6162 161.9992 162.4246 162.6998 163.2878 163.4772 163.9579 164.2785 164.9005 165.6458 165.9721 166.1899 166.3105 167.7410 168.0310 168.1267 168.3627 168.5437 168.8568 169.0638 169.6147 169.7502 170.0656 170.3685 170.4861 170.6047 171.2331 171.6220 171.9101 171.9574 172.2204 172.3077 172.4447 172.5360 173.0466 173.4269 173.6926 174.2165 174.3433 175.0400 175.1276 175.7420 175.9063 176.0064 176.2278 176.2964 176.8401 177.0295 177.3793 177.5845 177.6815 178.9674 179.0991 179.7951 180.2585 180.4586 180.6305 181.2963 181.4742 182.3764 183.1617 183.7702 184.1262 184.4733 184.6893 185.1097 185.1802 185.7846 186.0352 186.4067 186.4442 186.8207 187.3799 187.4706 187.5286 187.8755 188.2816 188.5692 188.8071 189.5394 189.6527 190.1039 190.4802 190.8377 191.6805 192.5903 193.5463 194.5981 194.7786 194.9207 195.3766 195.8153 196.1525 196.4767 197.0253 197.4053 198.2488 198.5172 199.2542 199.7939 200.0977 201.0841 201.4697 201.9739 202.3090 202.8953 204.6726 205.2493 205.6024 206.1281 206.4050 206.5572 207.4283 207.4711 207.9079 208.0226 208.7425 208.9843 209.4408 209.5726 209.8907 210.2214 210.6675 211.1501 211.6215 212.4042 213.0435 213.9768 215.0176 215.4839 215.9419 215.9914 217.8903 218.5998 219.4574 219.9953 221.2123 221.6431 222.2703 222.8461 223.6063 224.1036 225.6274 226.5335 226.8083 227.1237 227.1613 227.8189 228.9555 228.9835 229.3984 230.4431 230.9085 231.3939 231.8011 232.7009 233.1155 233.2635 233.4712 233.5635 234.1227 234.7442 235.0303 235.4185 235.4999 236.8628 237.5626 238.1081 239.0757 240.1400 241.3628 241.5762 243.2094 243.2434 243.9066 244.5720 245.0220 245.1879 246.1245 248.4904 248.8984 249.3934 249.7084 250.1816 250.3287 250.4873 251.0922 251.2060 251.3258 252.7918 253.5130 254.9248 255.8450 257.4348 260.1906 261.7147 261.9713 262.6154 263.5214 263.8255 265.8820 267.2771 267.9979 269.7538 270.8410 271.0232 271.6719 272.0150 274.1417 274.3398 275.0285 275.6034 279.2047 281.1759 281.7528 283.1941 283.5740 283.7376 286.2921 288.6078 289.0903 290.4659 295.2907 299.6108 301.2422 301.9225 304.9112 309.4498 310.2995 315.2566 316.6955 317.4319 317.7004 317.7702 317.9699 317.9834 318.1253 318.1596 318.1955 318.2276 318.7562 319.1128 320.5750 323.5453 323.6280 324.7756 324.8983 326.1374 328.5809 328.7028 331.1248 332.0271 333.9207 334.4685 334.7434 336.3074 337.4579 339.1006 339.3210 339.6286 341.3640 343.0782 343.3694 345.2807 346.7785 348.2104 350.5748 350.7052 354.2005 358.4053 358.7919 366.6950 392.5175 406.1841 406.5310 406.5869 406.9076 407.3709 407.9953 411.7329 413.1741 413.3426 414.5013 414.7618 419.0283 419.6965 420.0537 427.1260 434.4085 434.5656 434.9901 435.5854 435.9698 436.5952 441.9447 442.2118 443.5203 446.7725 447.2785 448.3569 451.8229 452.5806 454.0988 454.3646 457.1286 457.6186 465.4245 465.5885 467.5641 469.7350 470.0621 471.1513 692.4719 774.0751 781.1723 788.7253 792.0588 801.8892 805.5189 808.9643 813.5896 814.3329 819.6988 1327.7977 1505.6876 1505.7839 1519.4111 2323.0040 4037.2808 4041.3275 4051.5268 4054.5316 4063.5170 4067.1618 4076.5918 6936.4657 7822.9306 7823.0473 7839.8711 12361.3441 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O S C F F F C C C C C C H H H H H -0.576703 0.547847 0.669536 -0.235134 -0.246321 -0.229800 -0.005298 -0.083647 -0.087808 -0.101231 -0.088702 -0.082153 0.086314 0.101292 0.100656 0.104970 0.126184 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O S C F F F C C C C C C H H H H H -0.135643 0.543174 -1.395511 0.408038 0.386551 0.394695 -0.288383 0.048773 0.075566 0.083533 0.079540 0.068522 -0.054143 -0.056447 -0.054295 -0.055529 -0.048439 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O S C F F F C C C C C C H H H H H 8.5767 15.4522 5.3305 9.2351 9.2463 9.2298 6.0053 6.0836 6.0878 6.1012 6.0887 6.0822 0.9137 0.8987 0.8993 0.8950 0.8738 8.0000 16.0000 6.0000 9.0000 9.0000 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5767 0.5478 0.6695 -0.2351 -0.2463 -0.2298 -0.0053 -0.0836 -0.0878 -0.1012 -0.0887 -0.0822 0.0863 0.1013 0.1007 0.1050 0.1262 1.8488 3.6360 4.0622 1.0731 1.0455 1.0693 3.6965 3.7624 3.8025 3.8559 3.7842 3.7402 1.0079 0.9846 0.9848 0.9850 1.0081 1.8488 3.6360 4.0622 1.0731 1.0455 1.0693 3.6965 3.7624 3.8025 3.8559 3.7842 3.7402 1.0079 0.9846 0.9848 0.9850 1.0081 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 1.7175 0.8918 0.9317 1.0427 1.0172 1.0426 1.2993 1.3122 1.3504 0.9772 1.3622 0.9779 1.3605 0.9792 1.3326 0.9814 0.9595 0 1 1 2 1 6 2 3 2 4 2 5 6 7 6 11 7 8 7 12 8 9 8 13 9 10 9 14 10 11 10 15 11 16 -1042.155591395 -0.014365564 -1042.169956958848 -17.57021 16.10523 -1.46498 -0.31648 0.25459 -0.06188 -1.40118 2.36385 0.96267 1.75405 4.45845