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:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-.3726,-2.3568,2.6735;2.6056,-.0934,-.9886;.6003,-2.5627,-.1154;-.3018,-.5977,-.7796;-1.1661,.5184,-.5591;-2.3763,.5764,-1.2641;-.765,1.5627,.2857;.4905,-.5602,-2.0068;-2.8876,-.5613,-2.1083;.4901,1.5216,1.1186;1.6853,.3645,-1.9433;-3.1631,1.7169,-1.1405;-1.5872,2.6831,.3828;-.187,-1.6514,.0611;-2.7697,2.7688,-.3303;-4.007,-1.329,-1.4089;.2078,1.5487,2.6185;3.6677,.8099,-.78;-1.1675,-1.6995,1.2206;4.5456,.322,.3527;5.7003,1.2802,.6033;.8043,-1.5717,-2.2578;-.149,-.2139,-2.8201;-2.0915,-1.2574,-2.369;-3.2665,-.1605,-3.0512;1.0857,.6423,.8858;1.1106,2.3844,.8622;2.136,.398,-2.9458;1.358,1.3886,-1.7149;-4.0956,1.7786,-1.6892;-1.2861,3.5053,1.0213;-3.3868,3.6549,-.2526;-3.6636,-1.767,-.471;-4.3692,-2.1411,-2.0407;-4.8557,-.6826,-1.1815;-.4072,.7045,2.9306;-.3046,2.4623,2.9207;1.1426,1.4978,3.1783;4.2641,.9183,-1.6981;3.2764,1.8098,-.5408;-1.9775,-2.3786,.952;-1.6051,-.7426,1.4855;3.9448,.2208,1.2609;4.9333,-.6725,.1161;6.3227,.9405,1.4311;5.3422,2.2807,.8532;6.3436,1.3706,-.274; 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 1968.6074400944 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 [canigo2:42681] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo2:42681] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo2:42681] 3 more processes have sent help message help-mpi-btl-openib.txt / error in device init Smallest eigenvalue 2.804e-06 Time for diagonalization 1.556 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.946 sec Total time needed 2.572 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:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-.3726,-2.3568,2.6735;2.6056,-.0934,-.9886;.6003,-2.5627,-.1154;-.3018,-.5977,-.7796;-1.1661,.5184,-.5591;-2.3763,.5764,-1.2641;-.765,1.5627,.2857;.4905,-.5602,-2.0068;-2.8876,-.5613,-2.1083;.4901,1.5216,1.1186;1.6853,.3645,-1.9433;-3.1631,1.7169,-1.1405;-1.5872,2.6831,.3828;-.187,-1.6514,.0611;-2.7697,2.7688,-.3303;-4.007,-1.329,-1.4089;.2078,1.5487,2.6185;3.6677,.8099,-.78;-1.1675,-1.6995,1.2206;4.5456,.322,.3527;5.7003,1.2802,.6033;.8043,-1.5717,-2.2578;-.149,-.2139,-2.8201;-2.0915,-1.2574,-2.369;-3.2665,-.1605,-3.0512;1.0857,.6423,.8858;1.1106,2.3844,.8622;2.136,.398,-2.9458;1.358,1.3886,-1.7149;-4.0956,1.7786,-1.6892;-1.2861,3.5053,1.0213;-3.3868,3.6549,-.2526;-3.6636,-1.767,-.471;-4.3692,-2.1411,-2.0407;-4.8557,-.6826,-1.1815;-.4072,.7045,2.9306;-.3046,2.4623,2.9207;1.1426,1.4978,3.1783;4.2641,.9183,-1.6981;3.2764,1.8098,-.5408;-1.9775,-2.3786,.952;-1.6051,-.7426,1.4855;3.9448,.2208,1.2609;4.9333,-.6725,.1161;6.3227,.9405,1.4311;5.3422,2.2807,.8532;6.3436,1.3706,-.274; 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 cpcm smd true smdsolvent "1-OCTANOL" 285.64039999999983 AuxInfo=1/0/N:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-.3726,-2.3568,2.6735;2.6056,-.0934,-.9886;.6003,-2.5627,-.1154;-.3018,-.5977,-.7796;-1.1661,.5184,-.5591;-2.3763,.5764,-1.2641;-.765,1.5627,.2857;.4905,-.5602,-2.0068;-2.8876,-.5613,-2.1083;.4901,1.5216,1.1186;1.6853,.3645,-1.9433;-3.1631,1.7169,-1.1405;-1.5872,2.6831,.3828;-.187,-1.6514,.0611;-2.7697,2.7688,-.3303;-4.007,-1.329,-1.4089;.2078,1.5487,2.6185;3.6677,.8099,-.78;-1.1675,-1.6995,1.2206;4.5456,.322,.3527;5.7003,1.2802,.6033;.8043,-1.5717,-2.2578;-.149,-.2139,-2.8201;-2.0915,-1.2574,-2.369;-3.2665,-.1605,-3.0512;1.0857,.6423,.8858;1.1106,2.3844,.8622;2.136,.398,-2.9458;1.358,1.3886,-1.7149;-4.0956,1.7786,-1.6892;-1.2861,3.5053,1.0213;-3.3868,3.6549,-.2526;-3.6636,-1.767,-.471;-4.3692,-2.1411,-2.0407;-4.8557,-.6826,-1.1815;-.4072,.7045,2.9306;-.3046,2.4623,2.9207;1.1426,1.4978,3.1783;4.2641,.9183,-1.6981;3.2764,1.8098,-.5408;-1.9775,-2.3786,.952;-1.6051,-.7426,1.4855;3.9448,.2208,1.2609;4.9333,-.6725,.1161;6.3227,.9405,1.4311;5.3422,2.2807,.8532;6.3436,1.3706,-.274; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2778 GEPOL Volume 2356.9670 GEPOL Surface-area 1330.7919 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 1.8s -1328.99872993 1968.60744009 -3297.60617002 -5728.76521005 2431.15904003 -0.03325885 -2653.25545598 1324.25672605 2.00358088 84.000115805188 84.000115805188 168.000231610376 -107.421632795687 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 -2764.9447 -523.4654 -522.5937 -393.5403 -282.7861 -281.3009 -280.8147 -280.7724 -280.5935 -280.4866 -280.0686 -280.0538 -279.7232 -279.6016 -279.5937 -279.5516 -279.4739 -279.2892 -279.1958 -279.1409 -279.0914 -260.2103 -199.0500 -198.8058 -198.8037 -31.9298 -31.5268 -29.2413 -26.6937 -26.5358 -25.0686 -24.6821 -24.1925 -23.7767 -23.1642 -22.6187 -22.2106 -21.1895 -20.4738 -20.3834 -19.7435 -19.5833 -18.9416 -18.2941 -17.9031 -17.0898 -16.7082 -16.5137 -16.2452 -15.8710 -15.6584 -15.3952 -14.9968 -14.8856 -14.5838 -14.5700 -14.4368 -14.2667 -14.0783 -13.8716 -13.7542 -13.6048 -13.2674 -13.0784 -13.0228 -12.8724 -12.5889 -12.5292 -12.3127 -12.2382 -11.9447 -11.9212 -11.7641 -11.4754 -11.3972 -11.3547 -11.2760 -10.9213 -10.7886 -10.1908 -9.6536 -9.5788 -9.0329 -8.9185 1.5172 1.5963 2.1094 3.0249 3.2846 3.5870 3.8275 3.9019 3.9503 4.2131 4.3606 4.3928 4.5333 4.8614 4.9842 5.0473 5.1431 5.2512 5.4150 5.5335 5.6381 5.7413 5.9071 5.9739 6.0867 6.1222 6.3056 6.4556 6.5013 6.6578 6.7266 6.8232 6.9134 6.9214 7.0392 7.0900 7.3014 7.5019 7.6663 7.6995 7.8228 7.8888 8.1020 8.2825 8.3541 8.4186 8.5746 8.7319 8.7626 9.0022 9.0682 9.1827 9.4112 9.4771 9.6086 9.7538 9.7971 9.9968 10.1199 10.3310 10.4235 10.5255 10.6568 10.8241 11.0849 11.2264 11.3295 11.3776 11.4049 11.6387 11.7393 11.8069 11.9772 12.2235 12.2546 12.3522 12.5709 12.6307 12.8106 12.8476 13.0146 13.0356 13.1558 13.3267 13.3706 13.3944 13.6096 13.6374 13.7063 13.8029 13.8929 13.9757 14.0174 14.0682 14.2017 14.2944 14.3773 14.4504 14.4914 14.6410 14.6955 14.7546 14.8852 15.1144 15.1427 15.2412 15.3244 15.4330 15.4610 15.5948 15.6979 15.7093 15.8407 15.9838 16.0397 16.1841 16.3423 16.3924 16.4743 16.6323 16.6640 16.9200 16.9786 17.0106 17.2092 17.2924 17.3372 17.5966 17.7344 17.8748 18.1385 18.2583 18.5107 18.6386 18.7740 19.0407 19.2006 19.4481 19.5530 19.7151 19.9170 20.1723 20.2607 20.3892 20.4630 20.7336 20.8075 20.9444 21.0909 21.2916 21.5192 21.7033 22.0055 22.0866 22.2645 22.4573 22.5420 22.6042 22.8127 22.9535 23.0348 23.1215 23.5044 23.6816 23.9094 24.0394 24.2670 24.4207 24.7363 24.8496 24.9698 25.2309 25.2528 25.4768 25.5630 25.7071 25.8194 25.8635 25.9581 26.3714 26.6052 26.6781 27.0044 27.1736 27.3279 27.4642 27.5559 27.6435 27.7989 27.9586 28.1144 28.4604 28.5312 28.5720 28.6534 28.8301 28.9594 29.0552 29.2553 29.3897 29.4937 29.6155 29.6254 29.9692 30.0261 30.2220 30.4233 30.4407 30.5197 30.5812 30.8974 30.9905 31.1770 31.4161 31.5629 31.6990 31.8410 31.9940 32.2178 32.2984 32.4016 32.4610 32.7340 32.8879 32.9257 32.9845 33.2296 33.4300 33.6520 33.7875 34.1232 34.1714 34.4272 34.4444 34.4887 34.7848 34.9527 34.9993 35.1540 35.3315 35.3832 35.5397 35.7344 35.7600 36.0211 36.3858 36.5681 36.5991 36.7350 36.8416 36.9262 37.1399 37.3423 37.6868 37.8459 37.8817 37.9710 38.0517 38.2836 38.4245 38.5516 38.7943 38.9616 39.1191 39.1799 39.4061 39.5472 39.8192 39.9849 40.1124 40.2141 40.4800 40.5571 40.6555 40.7910 40.9400 41.1875 41.3304 41.3701 41.5873 41.6935 41.8772 42.0857 42.1895 42.2901 42.3372 42.5071 42.6060 42.7187 42.7891 42.8611 43.0339 43.2911 43.4882 43.5820 43.6859 43.7232 43.8442 43.9252 44.2501 44.3961 44.4215 44.4881 44.6272 44.8969 45.0164 45.0725 45.3693 45.4931 45.5599 45.7420 45.9262 46.2245 46.4374 46.5870 46.7381 46.9233 47.0106 47.2453 47.3511 47.3966 47.6195 47.6834 48.0314 48.4629 48.5422 48.6472 48.8850 49.0887 49.3306 49.6004 49.7200 49.7378 50.2111 50.2801 50.6404 50.6562 50.8312 51.4336 51.6640 51.9686 52.1283 52.1763 52.2459 52.4139 52.6071 53.2377 53.5536 53.8074 53.9719 54.1075 54.6334 54.8191 54.8673 55.2564 55.6386 55.6848 56.2211 56.4019 56.8974 57.1296 57.3284 57.8253 57.9896 58.1013 58.2201 58.2810 58.5436 58.8788 58.9293 59.2874 59.5047 59.5390 59.6774 60.0037 60.1419 60.3364 60.3868 60.8542 60.9702 61.0972 61.2906 61.6119 61.9960 62.1268 62.4745 62.5034 62.7890 62.9734 63.2196 63.3955 63.6903 63.9658 64.2453 64.4770 64.6584 64.8660 65.4898 65.5462 65.9560 66.1415 66.3773 66.5654 66.9300 67.4045 67.5769 67.6921 68.0402 68.1524 68.2957 68.6411 69.0959 69.1873 69.8034 70.1557 70.5781 71.1038 71.1249 71.2374 71.5248 71.7963 72.1114 72.1810 72.3564 72.5830 72.7037 72.8324 73.1370 73.2990 73.4840 73.4947 73.8701 74.1257 74.2348 74.2910 74.5212 74.8802 75.1885 75.2545 75.5011 75.8947 75.9766 76.1451 76.3732 76.5372 76.7628 77.0726 77.1345 77.4098 77.5165 77.6725 77.8743 78.0189 78.2499 78.5495 78.8050 78.9840 79.2167 79.3803 79.5203 79.6458 79.8062 79.8607 80.2005 80.2340 80.4710 80.6831 80.7389 80.9722 81.0348 81.1278 81.1653 81.3987 81.4531 81.7878 81.8883 82.1284 82.4722 82.4965 82.6935 82.8875 83.0973 83.3308 83.5277 83.8029 83.8502 84.1823 84.3489 84.4910 84.5744 84.6550 84.8123 84.9750 85.2352 85.3394 85.4517 85.5620 85.7326 85.9593 86.1327 86.2353 86.4342 86.5167 86.5755 86.7421 86.8425 86.9851 87.1000 87.2357 87.3267 87.4416 87.6900 87.7515 87.9272 88.0576 88.1510 88.3011 88.4596 88.5333 88.7156 88.8924 88.9112 89.1589 89.2547 89.3715 89.4601 89.5330 89.7188 89.9262 90.1222 90.2038 90.3165 90.3949 90.5722 90.7175 90.7338 90.8143 90.9085 91.1974 91.2956 91.4676 91.5448 91.6577 91.8987 92.1396 92.3991 92.5088 92.7611 92.8653 92.9386 93.0101 93.3474 93.4324 93.5768 93.7358 94.0550 94.2533 94.4156 94.5402 94.7808 94.8691 95.1200 95.2885 95.5657 95.5909 95.7064 96.0782 96.2554 96.3666 96.5203 96.7809 96.9699 97.2028 97.3641 97.7411 97.9555 97.9931 98.1463 98.2492 98.3844 98.4137 98.8277 98.9817 99.1366 99.3001 99.4735 99.5498 99.7535 99.7764 99.9923 100.1988 100.2813 100.5246 100.7323 100.7832 101.0352 101.2274 101.4114 101.4650 101.5031 101.8245 101.8787 101.9920 102.2885 102.4158 102.4427 102.7581 102.8794 103.0343 103.1225 103.2096 103.3637 103.4730 103.8178 103.9909 104.0509 104.1504 104.5438 104.7075 104.9087 105.2199 105.3369 105.4723 105.5696 105.7243 106.0102 106.0823 106.3901 106.6085 106.8531 106.9422 107.1000 107.3722 107.4852 107.6457 107.7261 107.8760 107.9988 108.2632 108.4371 108.6199 108.6430 108.9403 109.0489 109.1501 109.4185 109.6621 109.6954 109.9445 110.0618 110.2833 110.3306 110.6017 110.7035 110.7285 111.0890 111.1152 111.3322 111.5579 111.7128 111.8382 112.0522 112.2577 112.3222 112.5128 112.8084 112.8226 113.0332 113.1485 113.3429 113.5524 113.7424 113.7647 113.8446 114.0593 114.0857 114.1831 114.4301 114.4892 114.5652 114.7310 115.0268 115.1585 115.2741 115.4138 115.5057 115.6652 115.8072 115.8700 116.2116 116.3416 116.6357 116.7544 116.9130 116.9505 117.1288 117.2745 117.5127 117.5906 118.0184 118.1134 118.2228 118.3765 118.5370 118.7519 118.8410 118.9163 119.1923 119.2407 119.5327 119.6845 119.7570 119.9883 120.0296 120.1478 120.3351 120.4801 120.7918 120.9034 120.9758 121.1890 121.3465 121.4830 122.0703 122.1889 122.2215 122.5221 122.6622 122.6827 123.0933 123.2981 123.6913 123.8159 124.0264 124.1743 124.3470 124.4518 124.7522 125.2648 125.6364 125.7018 126.0455 126.3353 126.4513 126.7569 126.9132 127.0488 127.2031 127.8463 127.9514 128.2862 128.6544 128.7640 129.0104 129.5330 129.7205 130.1603 130.2383 130.4626 130.4921 130.6426 130.9082 131.1062 131.3450 131.5236 131.6698 131.9844 132.0494 132.3337 132.5362 132.7124 132.8729 133.1096 133.3500 134.0338 134.1882 134.4046 134.5971 134.6315 134.9948 135.3049 135.5384 135.6382 135.8412 135.9491 136.0095 136.3095 136.5245 136.7066 137.1185 137.1795 137.6361 137.7817 138.0287 138.1218 138.4410 138.6335 138.8764 139.2641 139.5846 139.7753 140.2734 140.6219 140.7199 141.1822 141.3047 141.3674 141.7946 142.2142 142.5394 143.1125 143.2134 143.7094 144.3691 144.5024 144.8109 144.9168 145.4317 145.7270 145.8770 146.1665 146.3967 146.4199 146.6372 146.8724 147.1032 147.1398 147.9145 148.3221 148.6619 148.7785 148.9783 148.9991 149.1464 149.2166 149.3448 149.5708 149.6160 149.8329 150.0168 150.1469 150.5092 150.5909 150.6327 150.8331 151.4606 151.9056 152.0755 152.2548 152.3739 152.4001 152.8775 153.0179 153.0539 153.3961 153.5338 154.0364 154.1583 154.2794 154.4850 154.8162 155.0495 155.1949 155.5503 155.7191 156.0845 156.7388 156.9191 157.2371 157.5087 157.6090 157.8212 157.9884 158.2093 158.4873 158.5461 158.8931 159.2913 159.5031 159.7555 159.9331 159.9925 160.5266 160.8876 161.2204 161.5413 161.8431 162.6247 164.9217 165.4323 166.7556 166.9670 167.5035 169.5323 169.9319 170.8104 171.5937 175.0667 175.9046 176.4140 177.8544 178.2924 180.9124 182.8891 187.7178 188.6340 189.6070 191.6434 194.5636 196.1957 197.4489 204.4623 207.1898 222.7413 223.3209 225.4315 226.6359 227.9382 296.5926 297.5406 311.9752 622.2172 631.5155 633.1572 634.3400 636.1325 636.5797 637.5168 639.6959 642.0577 643.0457 643.2575 644.2710 645.2065 645.9799 646.8512 647.4880 657.4845 697.7073 906.7683 1199.9938 1211.5407 -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 -0.158570 -0.362831 -0.492799 0.000540 0.118424 -0.106272 -0.155425 -0.045094 -0.155794 -0.159048 -0.017244 -0.086064 -0.079549 0.313414 -0.196079 -0.269254 -0.273813 -0.000624 -0.113448 -0.069380 -0.278733 0.103330 0.113502 0.077828 0.092380 0.073713 0.096633 0.109302 0.092393 0.140997 0.145173 0.155381 0.084695 0.095727 0.087338 0.075054 0.089630 0.098173 0.092034 0.076888 0.161388 0.149675 0.059230 0.062025 0.093885 0.080216 0.081055 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 17.1586 8.3628 8.4928 6.9995 5.8816 6.1063 6.1554 6.0451 6.1558 6.1590 6.0172 6.0861 6.0795 5.6866 6.1961 6.2693 6.2738 6.0006 6.1134 6.0694 6.2787 0.8967 0.8865 0.9222 0.9076 0.9263 0.9034 0.8907 0.9076 0.8590 0.8548 0.8446 0.9153 0.9043 0.9127 0.9249 0.9104 0.9018 0.9080 0.9231 0.8386 0.8503 0.9408 0.9380 0.9061 0.9198 0.9189 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 -0.1586 -0.3628 -0.4928 0.0005 0.1184 -0.1063 -0.1554 -0.0451 -0.1558 -0.1590 -0.0172 -0.0861 -0.0795 0.3134 -0.1961 -0.2693 -0.2738 -0.0006 -0.1134 -0.0694 -0.2787 0.1033 0.1135 0.0778 0.0924 0.0737 0.0966 0.1093 0.0924 0.1410 0.1452 0.1554 0.0847 0.0957 0.0873 0.0751 0.0896 0.0982 0.0920 0.0769 0.1614 0.1497 0.0592 0.0620 0.0939 0.0802 0.0811 1.1171 1.9400 2.0243 2.9857 3.6647 3.8419 3.7501 3.8367 3.8912 3.8351 3.9222 3.8089 3.7945 4.1143 3.9773 3.9163 3.9317 3.8998 4.0077 3.8827 3.9554 1.0354 1.0000 1.0116 0.9999 1.0344 1.0002 1.0025 0.9863 0.9986 0.9959 0.9922 1.0053 1.0053 1.0038 1.0123 1.0061 1.0032 0.9962 0.9886 1.0071 0.9910 1.0124 1.0132 1.0034 1.0005 1.0016 1.1171 1.9400 2.0243 2.9857 3.6647 3.8419 3.7501 3.8367 3.8912 3.8351 3.9222 3.8089 3.7945 4.1143 3.9773 3.9163 3.9317 3.8998 4.0077 3.8827 3.9554 1.0354 1.0000 1.0116 0.9999 1.0344 1.0002 1.0025 0.9863 0.9986 0.9959 0.9922 1.0053 1.0053 1.0038 1.0123 1.0061 1.0032 0.9962 0.9886 1.0071 0.9910 1.0124 1.0132 1.0034 1.0005 1.0016 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0352 0.9690 0.9366 1.9092 0.9108 0.8696 1.2248 1.3852 1.3486 0.9322 1.3920 0.8875 1.3700 0.9541 0.9832 1.0007 0.9401 1.0266 0.9962 0.9279 1.0275 0.9922 0.9779 0.9921 1.4219 0.9826 1.4355 0.9741 0.9518 0.9856 0.9852 0.9972 0.9987 0.9915 1.0027 0.9968 0.9616 0.9745 0.9950 0.9687 0.9891 0.9411 0.9974 0.9973 0.9949 0.9921 0.9915 0 18 1 10 1 17 2 13 3 4 3 7 3 13 4 5 4 6 5 8 5 11 6 9 6 12 7 10 7 21 7 22 8 15 8 23 8 24 9 16 9 25 9 26 10 27 10 28 11 14 11 29 12 14 12 30 13 18 14 31 15 32 15 33 15 34 16 35 16 36 16 37 17 19 17 38 17 39 18 40 18 41 19 20 19 42 19 43 20 44 20 45 20 46 -0.026916458 -1329.025646386857 10.12280 -11.40436 -1.28156 16.70315 -14.13485 2.56829 -8.82541 7.48716 -1.33825 3.16693 8.04970