Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-.6604,1.4952,2.5231;2.1047,-.4779,-.9826;.8269,2.4033,-.2586;-.091,.3939,-.7479;-1.1731,-.5267,-.6113;-1.149,-1.5034,.3886;-2.2411,-.4356,-1.5153;.013,-1.7133,1.3213;-2.2869,.5904,-2.6185;1.005,.0537,-1.6437;-2.249,-2.3505,.5021;-3.3117,-1.3086,-1.3714;4.3048,-.3291,-.0643;3.2767,.3202,-.9677;-3.3239,-2.2546,-.3606;-.0601,1.5941,-.101;3.8871,-.4735,1.3971;.8055,-2.9702,.9679;-3.0992,1.8317,-2.2525;-1.1947,1.8971,.8673;3.55,.8414,2.0872;-.3694,-1.7955,2.3413;.6811,-.8554,1.3167;-2.7331,.1261,-3.5013;-1.2823,.8933,-2.9157;1.2732,.943,-2.2227;.6145,-.7008,-2.3305;-2.254,-3.0995,1.2851;-4.144,-1.2444,-2.0624;5.2139,.2781,-.1248;4.5679,-1.3114,-.4668;3.05,1.3356,-.6313;3.6909,.4002,-1.9823;-4.1682,-2.9227,-.2524;3.0374,-1.1554,1.4669;4.7042,-.9616,1.9349;1.603,-3.1359,1.6932;1.2666,-2.876,-.0139;.1734,-3.8591,.9624;-3.1602,2.5168,-3.0979;-2.6521,2.3807,-1.4238;-4.1162,1.5675,-1.9611;-1.3909,2.9666,.837;-2.1131,1.3485,.6797;2.6735,1.3257,1.6572;4.3802,1.5478,2.0236;3.3391,.6815,3.1448; 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 1317 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 1026 ENuc 2014.8019983340 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 [canigo2:70944] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo2:70944] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo2:70944] 3 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port Smallest eigenvalue 2.758e-06 Time for diagonalization 1.704 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.446 sec Total time needed 3.215 sec 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-.6604,1.4952,2.5231;2.1047,-.4779,-.9826;.8269,2.4033,-.2586;-.091,.3939,-.7479;-1.1731,-.5267,-.6113;-1.149,-1.5034,.3886;-2.2411,-.4356,-1.5153;.013,-1.7133,1.3213;-2.2869,.5904,-2.6185;1.005,.0537,-1.6437;-2.249,-2.3505,.5021;-3.3117,-1.3086,-1.3714;4.3048,-.3291,-.0643;3.2767,.3202,-.9677;-3.3239,-2.2546,-.3606;-.0601,1.5941,-.101;3.8871,-.4735,1.3971;.8055,-2.9702,.9679;-3.0992,1.8317,-2.2525;-1.1947,1.8971,.8673;3.55,.8414,2.0872;-.3694,-1.7955,2.3413;.6811,-.8554,1.3167;-2.7331,.1261,-3.5013;-1.2823,.8933,-2.9157;1.2732,.943,-2.2227;.6145,-.7008,-2.3305;-2.254,-3.0995,1.2851;-4.144,-1.2444,-2.0624;5.2139,.2781,-.1248;4.5679,-1.3114,-.4668;3.05,1.3356,-.6313;3.6909,.4002,-1.9823;-4.1682,-2.9227,-.2524;3.0374,-1.1554,1.4669;4.7042,-.9616,1.9349;1.603,-3.1359,1.6932;1.2666,-2.876,-.0139;.1734,-3.8591,.9624;-3.1602,2.5168,-3.0979;-2.6521,2.3807,-1.4238;-4.1162,1.5675,-1.9611;-1.3909,2.9666,.837;-2.1131,1.3485,.6797;2.6735,1.3257,1.6572;4.3802,1.5478,2.0236;3.3391,.6815,3.1448; 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 4 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-.6604,1.4952,2.5231;2.1047,-.4779,-.9826;.8269,2.4033,-.2586;-.091,.3939,-.7479;-1.1731,-.5267,-.6113;-1.149,-1.5034,.3886;-2.2411,-.4356,-1.5153;.013,-1.7133,1.3213;-2.2869,.5904,-2.6185;1.005,.0537,-1.6437;-2.249,-2.3505,.5021;-3.3117,-1.3086,-1.3714;4.3048,-.3291,-.0643;3.2767,.3202,-.9677;-3.3239,-2.2546,-.3606;-.0601,1.5941,-.101;3.8871,-.4735,1.3971;.8055,-2.9702,.9679;-3.0992,1.8317,-2.2525;-1.1947,1.8971,.8673;3.55,.8414,2.0872;-.3694,-1.7955,2.3413;.6811,-.8554,1.3167;-2.7331,.1261,-3.5013;-1.2823,.8933,-2.9157;1.2732,.943,-2.2227;.6145,-.7008,-2.3305;-2.254,-3.0995,1.2851;-4.144,-1.2444,-2.0624;5.2139,.2781,-.1248;4.5679,-1.3114,-.4668;3.05,1.3356,-.6313;3.6909,.4002,-1.9823;-4.1682,-2.9227,-.2524;3.0374,-1.1554,1.4669;4.7042,-.9616,1.9349;1.603,-3.1359,1.6932;1.2666,-2.876,-.0139;.1734,-3.8591,.9624;-3.1602,2.5168,-3.0979;-2.6521,2.3807,-1.4238;-4.1162,1.5675,-1.9611;-1.3909,2.9666,.837;-2.1131,1.3485,.6797;2.6735,1.3257,1.6572;4.3802,1.5478,2.0236;3.3391,.6815,3.1448; -1328.97521198 2014.80199833 -3343.77721032 -5820.91704443 2477.13983412 -2653.27361792 1324.29840594 2.00353153 83.999945000178 83.999945000178 167.999890000355 -107.425181080179 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.0121 -523.5095 -522.6325 -393.5262 -282.8078 -281.9896 -281.4927 -280.9504 -280.6282 -280.2715 -280.1950 -280.0170 -279.9661 -279.8700 -279.8133 -279.6952 -279.5343 -279.3167 -279.1934 -279.1870 -278.8622 -260.2739 -199.1197 -198.8680 -198.8622 -32.1665 -31.5669 -29.1835 -26.8650 -26.6354 -25.3082 -24.8024 -24.4107 -23.4524 -23.1788 -22.8454 -22.4214 -21.3378 -20.7505 -20.5543 -20.1737 -19.7466 -18.5870 -18.3080 -18.1820 -17.3504 -16.8955 -16.7652 -16.1327 -16.0224 -15.5497 -15.4480 -15.1124 -15.0064 -14.8617 -14.8170 -14.6501 -14.3746 -14.2537 -14.1428 -13.8198 -13.4102 -13.3655 -13.3230 -13.1719 -12.9601 -12.9197 -12.6682 -12.4040 -12.3066 -11.9907 -11.8786 -11.6917 -11.6079 -11.4109 -11.2309 -11.0885 -10.9916 -10.7821 -10.1634 -9.9752 -9.5747 -9.2349 -9.1159 1.2500 1.4484 1.6773 2.9326 3.1980 3.4195 3.5353 3.6385 3.9784 4.0133 4.0952 4.2830 4.5243 4.6534 4.7295 4.8026 4.9482 5.0110 5.0443 5.1838 5.3254 5.7195 5.7398 5.7647 5.9005 5.9774 6.0072 6.1452 6.2147 6.4357 6.5090 6.5999 6.7694 6.8931 6.9793 7.1452 7.2427 7.3094 7.4515 7.5417 7.6528 7.7276 8.0774 8.1587 8.2623 8.2937 8.6440 8.6725 8.7621 8.8840 8.9811 9.0054 9.3478 9.4617 9.5955 9.7369 9.8699 9.9148 10.1447 10.2678 10.4140 10.4976 10.5885 10.7973 10.8673 11.0313 11.1109 11.1433 11.3773 11.4518 11.6987 11.7800 11.9895 12.0572 12.1622 12.4231 12.5718 12.6617 12.7449 12.8507 12.9759 12.9928 13.0680 13.1695 13.2339 13.2697 13.4614 13.6177 13.7174 13.7932 13.8094 13.8858 13.9539 13.9632 14.0562 14.1109 14.2542 14.3974 14.5224 14.5882 14.6209 14.7010 14.8781 14.9409 15.0016 15.0628 15.1755 15.2375 15.2869 15.4273 15.5538 15.6736 15.7324 15.8865 15.9008 15.9531 15.9674 16.3791 16.6620 16.7591 16.8155 16.8503 16.9115 17.0723 17.3446 17.4530 17.6000 17.9704 18.0906 18.1415 18.5016 18.5398 18.5950 18.7211 18.7958 18.9867 19.2096 19.2979 19.4188 19.8123 20.0304 20.0736 20.3170 20.3355 20.5233 20.7098 20.9770 21.1740 21.2596 21.5285 21.6547 21.7888 22.0191 22.1708 22.3348 22.5567 22.7180 22.8749 23.0096 23.0721 23.2572 23.6148 23.7125 23.7812 23.8360 24.1574 24.2721 24.5239 24.6259 24.7833 24.9858 25.1424 25.2095 25.3731 25.4638 25.6905 25.9952 26.1567 26.2618 26.2867 26.4326 26.6939 26.8596 26.9768 27.0350 27.2010 27.4086 27.5576 27.7694 28.0286 28.1843 28.3457 28.4648 28.6689 28.7569 28.7992 29.1997 29.3264 29.4945 29.5682 29.5876 29.7645 29.9133 30.0256 30.2115 30.3264 30.3520 30.6078 30.7656 30.8152 30.9465 31.0810 31.3496 31.4568 31.5371 31.7486 31.9664 32.0202 32.1860 32.3826 32.4879 32.5888 32.7624 32.9168 33.0241 33.1767 33.2654 33.4048 33.4715 33.8142 33.9410 34.0477 34.1159 34.4237 34.4655 34.5280 34.7180 34.9970 35.0845 35.2995 35.4273 35.4558 35.5612 35.6797 35.7639 35.9266 36.0476 36.1714 36.3762 36.7553 36.9511 37.0174 37.1280 37.3018 37.5919 37.6519 37.7713 37.9444 38.0804 38.3016 38.3741 38.6060 38.7481 38.8649 39.1186 39.2087 39.4110 39.4666 39.7945 39.8769 39.9795 40.1947 40.4484 40.5790 40.7413 40.7660 40.8882 41.1692 41.3309 41.6594 41.7498 41.7814 41.8519 42.1270 42.3788 42.5153 42.6666 42.7106 42.8546 42.8993 43.0519 43.1552 43.3149 43.3719 43.6640 43.8173 43.8310 43.9533 43.9906 44.2110 44.4812 44.5540 44.6456 44.7957 44.9974 45.0794 45.2477 45.4265 45.5255 45.7706 45.9490 46.0064 46.3363 46.4096 46.4681 46.6610 46.8008 47.0289 47.2156 47.3835 47.4523 47.8334 48.1222 48.1427 48.3327 48.5347 48.7676 48.8399 48.9339 49.2272 49.2890 49.5471 49.9279 50.1012 50.2514 50.3471 50.4547 50.6625 51.0058 51.1275 51.4376 52.0921 52.3133 52.5563 52.7254 52.9031 53.1824 53.4808 53.5816 54.1213 54.2444 54.6841 54.8327 55.0244 55.2489 55.6343 55.8479 56.1732 56.3108 56.8797 56.9816 57.3224 57.5394 57.6106 57.7700 58.4427 58.5250 58.7241 58.9941 59.2762 59.5588 59.5902 59.6115 59.9433 60.0748 60.2703 60.6412 60.8376 61.0612 61.1337 61.3098 61.7820 62.0347 62.2119 62.5354 62.6157 62.7185 62.9288 63.1340 63.5065 63.8031 63.9733 64.2215 64.4623 64.5938 65.0860 65.1791 65.5204 65.6554 65.7220 66.0026 66.4424 66.7356 66.9207 67.2122 67.4550 67.5910 67.9226 68.2654 68.6736 68.7589 69.0775 69.4934 69.9708 70.0674 70.5528 70.7092 70.7927 70.9678 71.4365 71.4750 71.7561 72.1027 72.1774 72.4653 72.6244 73.0002 73.2014 73.4190 73.6587 73.7951 73.8672 74.0288 74.3519 74.6016 74.8180 74.9149 75.0267 75.3354 75.6062 75.8687 75.9772 76.1049 76.2708 76.6069 76.8625 77.0487 77.0954 77.3581 77.6128 77.6837 77.9054 77.9946 78.0414 78.3084 78.6086 78.9173 79.0666 79.2794 79.5636 79.7070 79.8704 80.1032 80.1251 80.2804 80.4710 80.6870 80.8177 80.9663 81.0921 81.3037 81.3713 81.4724 81.7779 81.9387 82.0704 82.2729 82.3693 82.5358 82.7113 82.8100 83.1574 83.2770 83.3853 83.5665 83.8056 83.9536 84.0687 84.2739 84.3213 84.6838 84.8023 84.8890 85.0102 85.3461 85.3923 85.6634 85.8526 86.0368 86.0853 86.1528 86.2896 86.3383 86.6024 86.6364 86.8459 86.8977 86.9830 87.0945 87.2238 87.4682 87.6212 87.6570 87.8275 87.8949 88.3217 88.4092 88.4847 88.6270 88.7301 88.9025 88.9358 89.0504 89.2259 89.2656 89.4026 89.4233 89.4794 89.7933 89.8970 89.9623 90.2989 90.5305 90.7146 90.7741 90.8935 90.9948 91.0753 91.1894 91.3249 91.6712 91.9221 91.9864 92.1967 92.2718 92.5964 92.6630 92.8031 92.8663 93.0128 93.2729 93.5988 93.6611 93.8294 93.9078 94.2050 94.2240 94.3837 94.7636 94.8142 95.1347 95.2256 95.3469 95.4624 95.7595 95.8740 96.1093 96.1605 96.4088 96.5674 96.6878 96.9280 97.0259 97.2167 97.2406 97.3784 97.5581 97.7629 97.9793 98.2037 98.3615 98.6329 98.7644 98.8555 98.9948 99.1943 99.3334 99.4782 99.7232 99.8461 99.9160 100.1980 100.3097 100.4301 100.6243 100.8380 101.0189 101.1724 101.3677 101.5308 101.6057 101.7669 101.8151 102.1104 102.1846 102.3724 102.5003 102.6857 103.0341 103.1471 103.2013 103.2950 103.5161 103.5694 103.9289 104.1185 104.2111 104.4764 104.5649 104.7710 104.9251 105.0278 105.2002 105.4140 105.4956 105.7502 105.9049 106.0171 106.1517 106.2213 106.4513 106.5915 106.7687 107.0144 107.0347 107.1900 107.4712 107.6489 107.8213 107.9827 108.1629 108.3025 108.6177 108.8648 109.0302 109.2107 109.3563 109.5961 109.8300 109.9572 110.0672 110.3024 110.4498 110.6692 110.7143 111.0557 111.2012 111.3596 111.6448 111.7945 111.8442 112.0565 112.2029 112.2659 112.5406 112.6897 112.7083 112.8533 113.0235 113.1490 113.2318 113.5319 113.6058 113.9043 113.9535 114.1397 114.2211 114.5459 114.6398 114.7161 114.8486 115.1675 115.1976 115.3222 115.3831 115.5439 115.6044 115.7339 115.9968 116.2443 116.3003 116.4865 116.7239 116.8814 116.9243 117.1209 117.2188 117.3300 117.5284 117.7731 117.8028 118.1255 118.1639 118.3723 118.3819 118.5018 118.7957 118.9083 118.9574 119.1805 119.4564 119.5285 119.6604 119.8200 120.1118 120.2851 120.4710 120.4853 120.7724 120.9053 121.2564 121.2852 121.4483 121.6796 121.7570 122.0617 122.3397 122.5504 122.7049 122.7517 123.2126 123.3589 123.5021 123.7416 124.0748 124.1403 124.2602 124.5441 124.7194 125.0260 125.2483 125.6689 125.8395 126.3637 126.7147 126.8981 127.3552 127.5854 127.9439 128.0625 128.3552 128.6005 128.7536 128.9364 129.1851 129.3488 129.4481 129.5016 129.8799 130.3512 130.4611 130.6316 130.8412 131.0201 131.1279 131.7074 131.7878 131.9669 132.0622 132.5162 132.6464 132.8052 133.1349 133.4716 133.5423 133.9360 134.1349 134.3471 134.6166 134.8430 135.0201 135.4534 135.5077 135.7002 135.8423 135.9901 136.3098 136.5457 136.7750 136.9299 136.9952 137.3999 137.4570 137.9202 137.9312 138.4334 138.6352 138.8265 139.1432 139.2565 139.7654 139.8836 140.1559 140.4669 140.6521 140.9142 141.2723 141.4932 141.9406 142.1766 142.3433 142.6480 143.0396 143.2563 143.9139 144.1772 144.3813 145.1435 145.3018 145.6286 145.9391 146.0126 146.3147 146.4469 147.0023 147.3138 147.7246 147.8920 148.1592 148.2943 148.6159 148.7978 148.8213 149.0586 149.2628 149.4880 149.5230 149.5724 149.8249 149.9917 150.1367 150.4091 150.4650 150.7736 151.0680 151.2655 151.6644 151.7518 151.8895 152.0956 152.3208 152.6576 152.7850 153.0310 153.3099 153.4327 153.5627 153.7295 154.0547 154.3291 154.5226 154.7355 154.8591 155.2565 155.6686 155.7584 156.0604 156.5960 156.8803 157.1743 157.6850 158.0895 158.3411 158.5161 158.5939 158.6802 158.7771 158.9895 159.4270 159.6708 160.0507 160.2519 160.3652 160.9992 161.0924 161.7005 162.1363 162.6354 164.6829 165.5801 166.5102 167.0173 167.4302 169.0034 170.9523 171.4320 172.0199 175.3249 176.2225 177.0615 178.6219 179.1293 180.7785 183.7005 188.1323 189.1078 190.6818 191.3511 196.8533 197.0643 198.6055 202.9791 207.4723 223.5437 224.4631 226.2675 226.3129 228.6079 297.1990 298.6665 311.5804 621.7782 632.4801 633.2809 634.2130 636.1695 636.3089 638.2245 641.2316 642.1213 642.7180 643.0469 643.5632 644.9852 646.4082 647.6279 647.9781 657.5500 700.8622 906.8769 1201.0170 1212.1267 0.0000000 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 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.118710 -0.322710 -0.384062 0.038090 0.000520 -0.108519 -0.060589 -0.133675 -0.185760 0.065334 -0.065384 -0.040796 -0.118633 -0.030685 -0.154783 0.252424 -0.095963 -0.261911 -0.251384 -0.113458 -0.255186 0.093061 0.025336 0.087321 0.083688 0.110383 0.110766 0.117321 0.114634 0.062066 0.069118 0.104097 0.080747 0.126091 0.048936 0.072263 0.084552 0.092656 0.082045 0.094429 0.077482 0.086871 0.149630 0.132177 0.079425 0.077576 0.083168 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 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 17.1187 8.3227 8.3841 6.9619 5.9995 6.1085 6.0606 6.1337 6.1858 5.9347 6.0654 6.0408 6.1186 6.0307 6.1548 5.7476 6.0960 6.2619 6.2514 6.1135 6.2552 0.9069 0.9747 0.9127 0.9163 0.8896 0.8892 0.8827 0.8854 0.9379 0.9309 0.8959 0.9193 0.8739 0.9511 0.9277 0.9154 0.9073 0.9180 0.9056 0.9225 0.9131 0.8504 0.8678 0.9206 0.9224 0.9168 17.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1187 -0.3227 -0.3841 0.0381 0.0005 -0.1085 -0.0606 -0.1337 -0.1858 0.0653 -0.0654 -0.0408 -0.1186 -0.0307 -0.1548 0.2524 -0.0960 -0.2619 -0.2514 -0.1135 -0.2552 0.0931 0.0253 0.0873 0.0837 0.1104 0.1108 0.1173 0.1146 0.0621 0.0691 0.1041 0.0807 0.1261 0.0489 0.0723 0.0846 0.0927 0.0820 0.0944 0.0775 0.0869 0.1496 0.1322 0.0794 0.0776 0.0832 1.1544 1.9716 2.1153 2.8664 3.8004 3.8768 3.8403 3.8737 3.9247 3.9639 3.8787 3.8579 3.9183 3.9021 4.0321 4.1118 3.8798 3.9184 3.9166 3.9873 3.9348 1.0059 1.0449 1.0014 1.0056 0.9966 0.9913 1.0031 1.0056 1.0132 1.0162 0.9909 0.9944 1.0015 1.0158 1.0101 1.0033 1.0174 1.0116 1.0091 1.0081 1.0031 1.0004 1.0029 1.0091 1.0060 1.0066 1.1544 1.9716 2.1153 2.8664 3.8004 3.8768 3.8403 3.8737 3.9247 3.9639 3.8787 3.8579 3.9183 3.9021 4.0321 4.1118 3.8798 3.9184 3.9166 3.9873 3.9348 1.0059 1.0449 1.0014 1.0056 0.9966 0.9913 1.0031 1.0056 1.0132 1.0162 0.9909 0.9944 1.0015 1.0158 1.0101 1.0033 1.0174 1.0116 1.0091 1.0081 1.0031 1.0004 1.0029 1.0091 1.0060 1.0066 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0307 1.0061 0.9318 1.9682 0.9096 0.8790 1.1745 1.4169 1.4258 0.9265 1.3867 0.9186 1.4108 0.9285 1.0051 1.0136 0.9444 1.0077 1.0133 0.9871 0.9774 1.4591 0.9625 1.4397 0.9655 0.9687 0.9436 1.0027 0.9982 0.9780 0.9856 0.9731 0.9333 0.9326 1.0063 1.0076 0.9993 0.9909 0.9967 0.9959 0.9856 0.9922 0.9826 0.9958 0.9896 0.9971 0.9945 0 19 1 9 1 13 2 15 3 4 3 9 3 15 4 5 4 6 5 7 5 10 6 8 6 11 7 17 7 21 7 22 8 18 8 23 8 24 9 25 9 26 10 14 10 27 11 14 11 28 12 13 12 16 12 29 12 30 13 31 13 32 14 33 15 19 16 20 16 34 16 35 17 36 17 37 17 38 18 39 18 40 18 41 19 42 19 43 20 44 20 45 20 46 -0.029432020 -1329.004644001275 12.43504 -13.31567 -0.88064 -7.44046 6.85272 -0.58774 -7.39780 6.55933 -0.83847 1.35055 3.43284