Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 Cl S P O O O N N 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 1 2 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 342.6531609999998 AuxInfo=1/0/N:15,21,10,16,19,20,17,18,9,14,13,22,12,11,1,8,7,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,21.4/rA:40nClSP4OOO1NN2CCC3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s2;s9;s4;s7;s7s11;s8s11;s10;s5;s12;s12;s17;s18;s16;s1s19s20;s9;s9;s10;s10;s13;s15;s15;s15;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:-6.8345,-1.2973,.9846;3.7018,-.3644,-.9949;2.7948,1.0093,.265;1.7193,1.8416,-.6189;3.8359,2.1994,.3822;2.2413,.4046,1.4959;-1.4742,.4165,-.794;-1.1094,.2721,-2.0684;3.1023,-1.9543,-.3075;1.6829,-2.3082,-.7068;.5234,1.2453,-.9027;-2.7472,-.0098,-.3685;-.5157,1.0051,-.0421;.1057,.7689,-2.1543;1.2865,-3.6749,-.1677;5.0455,2.0741,1.164;-2.951,-.3962,.9503;-3.8007,-.0375,-1.2738;-4.2111,-.7888,1.3709;-5.0574,-.4427,-.8582;4.8183,2.4489,2.6066;-5.2577,-.8085,.4635;3.2321,-1.9379,.7737;3.8094,-2.6847,-.706;.9903,-1.5547,-.3262;1.5958,-2.295,-1.7954;-.6426,1.2337,1.003;1.323,-3.7,.9229;1.9445,-4.4622,-.5402;.2688,-3.9271,-.4682;.6434,.7715,-3.0901;5.7565,2.75,.6917;5.4466,1.0611,1.0756;-2.1338,-.4117,1.6595;-3.6509,.263,-2.3013;-4.3621,-1.0879,2.3993;-5.8753,-.4581,-1.5657;4.4144,3.4573,2.6998;4.1454,1.7548,3.1094;5.7741,2.4241,3.1318; 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 1282 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 967 ENuc 2267.0598633210 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 Smallest eigenvalue 8.212e-06 Time for diagonalization 0.406 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.626 sec 17 16 15 8 8 8 7 7 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 1 342.6531609999998 AuxInfo=1/0/N:15,21,10,16,19,20,17,18,9,14,13,22,12,11,1,8,7,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,21.4/rA:40nClSP4OOO1NN2CCC3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s2;s9;s4;s7;s7s11;s8s11;s10;s5;s12;s12;s17;s18;s16;s1s19s20;s9;s9;s10;s10;s13;s15;s15;s15;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:-6.8345,-1.2973,.9846;3.7018,-.3644,-.9949;2.7948,1.0093,.265;1.7193,1.8416,-.6189;3.8359,2.1994,.3822;2.2413,.4046,1.4959;-1.4742,.4165,-.794;-1.1094,.2721,-2.0684;3.1022,-1.9543,-.3075;1.6829,-2.3082,-.7068;.5234,1.2453,-.9027;-2.7472,-.0098,-.3685;-.5157,1.0051,-.0421;.1057,.7689,-2.1543;1.2865,-3.6749,-.1677;5.0455,2.0741,1.164;-2.951,-.3962,.9503;-3.8007,-.0375,-1.2738;-4.2111,-.7888,1.3709;-5.0574,-.4427,-.8582;4.8183,2.4489,2.6066;-5.2577,-.8085,.4635;3.2321,-1.9379,.7737;3.8094,-2.6847,-.706;.9903,-1.5547,-.3262;1.5958,-2.295,-1.7953;-.6426,1.2337,1.003;1.323,-3.7,.9229;1.9445,-4.4622,-.5402;.2688,-3.9271,-.4682;.6434,.7715,-3.0901;5.7565,2.75,.6917;5.4466,1.0611,1.0756;-2.1338,-.4117,1.6595;-3.6509,.263,-2.3013;-4.3621,-1.0879,2.3993;-5.8753,-.4581,-1.5657;4.4144,3.4573,2.6998;4.1454,1.7548,3.1094;5.7741,2.4241,3.1318; 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" 342.6531609999998 AuxInfo=1/0/N:15,21,10,16,19,20,17,18,9,14,13,22,12,11,1,8,7,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,21.4/rA:40nClSP4OOO1NN2CCC3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s2;s9;s4;s7;s7s11;s8s11;s10;s5;s12;s12;s17;s18;s16;s1s19s20;s9;s9;s10;s10;s13;s15;s15;s15;s14;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:-6.8345,-1.2973,.9846;3.7018,-.3644,-.9949;2.7948,1.0093,.265;1.7193,1.8416,-.6189;3.8359,2.1994,.3822;2.2413,.4046,1.4959;-1.4742,.4165,-.794;-1.1094,.2721,-2.0684;3.1023,-1.9543,-.3075;1.6829,-2.3082,-.7068;.5234,1.2453,-.9027;-2.7472,-.0098,-.3685;-.5157,1.0051,-.0421;.1057,.7689,-2.1543;1.2865,-3.6749,-.1677;5.0455,2.0741,1.164;-2.951,-.3962,.9503;-3.8007,-.0375,-1.2738;-4.2111,-.7888,1.3709;-5.0574,-.4427,-.8582;4.8183,2.4489,2.6066;-5.2577,-.8085,.4635;3.2321,-1.9379,.7737;3.8094,-2.6847,-.706;.9903,-1.5547,-.3262;1.5958,-2.295,-1.7954;-.6426,1.2337,1.003;1.323,-3.7,.9229;1.9445,-4.4622,-.5402;.2688,-3.9271,-.4682;.6434,.7715,-3.0901;5.7565,2.75,.6917;5.4466,1.0611,1.0756;-2.1338,-.4117,1.6595;-3.6509,.263,-2.3013;-4.3621,-1.0879,2.3993;-5.8753,-.4581,-1.5657;4.4144,3.4573,2.6998;4.1454,1.7548,3.1094;5.7741,2.4241,3.1318; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 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 2325 GEPOL Volume 2507.6859 GEPOL Surface-area 1370.9628 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2079.47692512 2267.05986332 -4346.53678844 -7365.53230753 3018.99551909 -0.02656497 -4153.00307058 2073.52614546 2.00286988 94.000071644398 94.000071644398 188.000143288797 -141.814837316829 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 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 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 -2765.3194 -2420.7670 -2103.0936 -524.9063 -524.5466 -522.8052 -395.0811 -393.2345 -281.5572 -281.4302 -281.3524 -281.3128 -280.8069 -280.5456 -280.3916 -280.1926 -280.1750 -280.1700 -280.1172 -279.5053 -279.2832 -279.1372 -260.5917 -219.3133 -199.4251 -199.1924 -199.1845 -184.3512 -163.6256 -163.5259 -163.4053 -134.1064 -134.0847 -134.0270 -33.3462 -32.5961 -31.9500 -29.9686 -27.9199 -27.0302 -25.6819 -25.4078 -24.9755 -24.1476 -24.0102 -23.4967 -23.0067 -21.5374 -20.7804 -20.4429 -20.2801 -19.5875 -19.1028 -18.8580 -18.4739 -17.8611 -17.2503 -16.5799 -16.3081 -16.1368 -16.0193 -15.7552 -15.4890 -15.3047 -15.2153 -14.8441 -14.6372 -14.6028 -14.4799 -14.2873 -13.9213 -13.8761 -13.7717 -13.4566 -13.1006 -13.0441 -12.9179 -12.5901 -12.3699 -12.2219 -12.1108 -12.0142 -11.8288 -11.5896 -11.3532 -11.2753 -11.1911 -10.8826 -10.7420 -10.3681 -9.8023 -9.6596 -9.3841 -8.5259 0.8767 1.2892 2.1057 2.6293 2.9471 3.0582 3.3706 3.5298 3.7085 4.0217 4.1781 4.2115 4.3616 4.4499 4.5646 4.7098 4.7911 4.9238 5.0465 5.1863 5.2624 5.4323 5.4829 5.6216 5.6901 5.8796 5.9802 6.0853 6.1621 6.2394 6.3962 6.5267 6.6554 6.8872 6.9911 7.0690 7.4002 7.5122 7.5519 7.7616 7.7786 7.9761 8.0184 8.1370 8.3136 8.3616 8.5381 8.5979 8.6723 8.7858 8.9609 9.0028 9.0980 9.1708 9.2243 9.4026 9.5759 9.7052 9.7987 9.9702 10.1229 10.2460 10.4342 10.6084 10.7677 10.9442 11.0500 11.1709 11.2520 11.3529 11.4374 11.6399 11.7770 11.9682 12.0295 12.1573 12.1904 12.3417 12.5566 12.6004 12.6714 12.8532 12.9304 13.0452 13.1411 13.2874 13.3987 13.4564 13.5944 13.6668 13.7568 13.7835 13.9661 14.1569 14.2083 14.3787 14.4206 14.4601 14.5151 14.6296 14.7785 14.8613 14.9741 15.0032 15.0991 15.3079 15.3967 15.5118 15.5565 15.6461 15.7648 15.8415 16.0324 16.1623 16.2336 16.4517 16.5866 16.6221 16.8727 16.9412 17.0996 17.1982 17.2805 17.5566 17.7124 17.8621 17.9098 18.0546 18.3077 18.4002 18.6375 18.6807 18.8180 18.9597 19.2060 19.5015 19.6033 19.7079 19.9901 20.0631 20.3121 20.4511 20.4874 20.8100 20.9440 21.0607 21.1544 21.3247 21.5207 21.8011 21.8866 22.0024 22.1781 22.4437 22.5390 22.6026 22.7027 22.9447 23.0433 23.1482 23.3568 23.4847 23.6040 23.7893 23.9534 24.0458 24.2933 24.4469 24.5464 24.8423 24.9300 25.0950 25.4174 25.6329 25.8255 25.9088 25.9628 26.2600 26.2931 26.3518 26.4979 26.7013 27.0877 27.1403 27.3205 27.4586 27.5219 27.6914 27.8649 28.1212 28.3782 28.4426 28.5472 28.6300 28.9274 29.0312 29.1169 29.4436 29.4662 29.7983 29.8659 30.0849 30.2639 30.3155 30.5175 30.6675 30.8740 30.9492 31.2624 31.3971 31.5261 31.6626 31.9248 32.1138 32.3363 32.3434 32.7668 32.8859 32.9388 33.0092 33.2124 33.3379 33.5915 33.7926 33.9185 34.1491 34.3463 34.6350 34.8248 34.8532 35.1080 35.1660 35.2989 35.4379 35.7712 35.8639 35.9365 36.0511 36.5793 36.7189 36.7957 36.9699 37.0515 37.2048 37.3894 37.6012 37.6415 37.9371 38.0361 38.1758 38.2913 38.5739 38.7064 38.8582 39.2819 39.3132 39.5066 39.5991 39.8639 40.0128 40.2317 40.4549 40.6385 40.7211 40.9997 41.0783 41.2140 41.3811 41.4215 41.5963 41.6193 41.7963 41.9332 42.0123 42.2753 42.4622 42.6261 42.7282 42.9331 42.9707 43.0084 43.1462 43.3357 43.4769 43.5695 43.7247 43.8189 43.9551 44.1204 44.2638 44.4519 44.7047 45.0007 45.1844 45.2610 45.2976 45.3660 45.5797 45.6154 46.0363 46.1116 46.2298 46.4379 46.6173 46.7612 46.9288 47.2939 47.5556 47.7462 47.9067 48.1316 48.3092 48.4148 48.6883 48.7014 48.9095 49.0756 49.2567 49.3547 49.6929 49.8415 50.0067 50.1532 50.4767 50.7594 51.1187 51.1603 51.6676 51.6976 51.8294 51.8409 52.0017 52.7012 52.7842 52.9074 53.0356 53.1168 53.3075 53.7437 53.9776 54.0845 54.3136 54.6758 54.7776 54.8647 55.2298 55.5128 55.8485 56.1718 56.3427 56.4964 56.7716 56.8639 57.1412 57.4264 57.6064 57.7659 58.1510 58.3508 58.6392 58.7755 58.7953 59.2000 59.3955 59.4713 59.6405 59.7069 59.8911 60.0910 60.3807 60.5698 61.3164 61.4686 62.0408 62.2037 62.4094 62.8255 62.8707 63.0418 63.1421 63.3686 63.7180 63.8765 64.0665 64.2297 64.4254 64.5335 64.8586 65.0870 65.2314 65.3897 65.7747 65.9629 66.1967 66.4741 66.6395 67.1922 67.4850 67.5285 67.7529 68.0374 68.0822 68.4716 68.8514 69.1153 69.4593 69.7663 69.9642 70.1770 70.6658 70.8835 71.3194 71.4084 71.7876 71.9449 72.2092 72.4831 72.6809 72.8897 73.1154 73.4488 73.8396 74.2711 74.3178 74.5862 74.8261 75.2552 75.4853 75.8579 75.8678 76.0592 76.2915 76.5235 76.8516 77.0073 77.1665 77.3186 77.4598 77.7099 78.1130 78.4651 78.4924 78.8578 79.0639 79.3412 79.4889 79.5689 79.8031 79.8285 80.0414 80.0889 80.2636 80.5708 80.7754 80.8573 81.2150 81.3105 81.6449 81.7287 81.9696 82.0372 82.1224 82.4711 82.7423 82.9421 83.0696 83.1716 83.2592 83.4567 83.5170 83.7127 83.7810 83.8986 84.0402 84.4230 84.7130 84.7670 84.9610 85.0555 85.2016 85.2554 85.4138 85.5497 85.7616 85.9511 86.1807 86.2762 86.3637 86.6332 86.7457 86.8817 87.0091 87.2216 87.4268 87.4939 87.8700 87.9485 88.0996 88.2003 88.4499 88.5744 88.6982 88.8524 88.9959 89.1154 89.3945 89.4733 89.8327 89.9185 90.0283 90.2154 90.3194 90.4811 90.5860 90.7850 90.8150 91.0301 91.2289 91.3751 91.4981 91.7217 91.8994 91.9346 92.2916 92.6215 92.8719 93.0491 93.3005 93.4105 93.7034 93.8504 94.0404 94.2540 94.2704 94.4715 94.6885 94.9870 95.1473 95.4288 95.6566 96.1945 96.3488 96.5943 96.8832 96.9589 97.0615 97.4356 97.4741 97.7497 97.8757 97.9472 98.0923 98.4823 98.6115 98.8909 99.0751 99.1592 99.3190 99.4920 99.6977 100.0583 100.1945 100.4034 100.5094 100.9551 101.1474 101.6753 101.8264 101.9279 102.2214 102.3735 102.4550 102.6440 102.8676 102.9313 103.0414 103.1831 103.6537 103.9050 104.0011 104.2967 104.8928 105.0349 105.1682 105.5246 105.6819 105.9993 106.0567 106.1835 106.3668 106.8536 106.9805 107.0379 107.2002 107.2686 107.4252 107.6611 107.7295 108.1838 108.3109 108.5554 108.7679 108.7906 108.9278 109.1391 109.2832 109.4461 109.4879 109.8003 109.9974 110.2213 110.5474 110.6748 110.7778 111.0212 111.1634 111.3142 111.5298 111.7644 112.1946 112.3298 112.5432 112.8046 112.9142 112.9895 113.2070 113.4744 113.6633 113.8562 113.9855 114.1044 114.3529 114.5141 114.7546 114.9184 115.0247 115.2200 115.5176 115.8822 115.9246 116.1517 116.4774 116.7401 117.0091 117.0936 117.4046 117.7450 117.7797 118.3309 118.4751 118.5698 118.7174 118.8386 119.1318 119.4213 119.5944 119.6402 119.7063 119.8282 119.9035 120.1035 120.7173 121.0174 121.1393 121.4223 121.6998 121.9699 122.1922 122.3894 122.5274 122.9747 123.0337 123.2658 124.2287 124.7855 125.8977 126.2353 126.4988 126.5809 126.7553 126.9430 126.9858 127.5160 128.1502 128.2280 128.3439 128.4659 128.6578 129.4015 129.8173 130.1286 130.2965 130.9649 131.2767 131.6421 131.6913 131.7952 132.0771 132.4025 132.8382 133.2014 133.4135 133.5481 133.5630 133.8532 134.2230 134.4131 134.4323 134.6715 134.8594 135.0797 135.6344 135.8708 136.0790 136.5737 137.1831 137.3750 137.7193 138.0125 138.1012 138.1491 138.5179 139.1349 139.3389 139.9405 140.3582 140.5410 140.8916 141.3047 141.6715 141.9512 142.2989 142.3924 142.7177 142.9173 143.1104 143.2804 143.3382 143.5564 143.7994 144.0889 144.1878 144.6870 145.0310 145.3969 145.6745 145.9464 146.5634 146.8714 147.2270 147.6135 147.8146 147.8570 147.8729 147.9255 148.0927 148.2874 148.4337 148.7533 148.9022 149.5625 149.6265 149.8249 149.9942 150.2476 150.4803 150.5584 150.6502 151.1120 152.0221 152.1163 152.4470 152.8032 152.9946 153.1448 153.5486 153.6063 153.8992 154.1207 154.4200 154.7283 154.7790 155.3132 155.8312 155.8911 156.3762 156.7711 156.9726 157.1331 157.3282 157.8582 158.0174 158.2355 158.3056 159.7760 159.8821 160.4433 161.3913 161.6930 163.1687 163.9395 165.0265 166.2550 166.5532 168.5295 170.1617 170.6611 171.4366 171.8688 173.3266 174.3116 175.5981 175.9301 176.7841 178.4460 180.5014 181.6530 183.4682 183.9907 184.8543 185.0230 186.7510 187.8359 188.2663 189.3114 189.5986 189.8918 190.8144 191.4091 192.6070 194.3329 195.5817 196.0775 197.1074 197.8297 201.0636 201.8430 214.2906 221.5822 222.8844 223.4399 227.3699 229.5927 229.8677 237.2367 247.9640 256.4464 260.9031 294.8694 297.5087 312.5670 457.3127 529.2122 615.7095 626.5379 629.1000 633.1866 634.0560 634.7716 636.1548 636.7860 640.0216 641.2158 644.1043 646.0927 646.3070 654.1279 712.5570 881.0562 902.8855 1193.9195 1203.0303 1207.6623 -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 Cl S P O O O N N 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 -0.092561 -0.185489 0.830325 -0.352909 -0.350687 -0.603317 0.178869 -0.329381 -0.073630 -0.080389 0.104089 0.185112 -0.073926 -0.097020 -0.268554 0.051073 -0.229687 -0.214911 -0.108242 -0.105947 -0.247295 0.064916 0.112975 0.127081 0.051311 0.068343 0.171654 0.085426 0.086601 0.093351 0.155921 0.109722 0.083995 0.149620 0.145770 0.145970 0.144934 0.089861 0.081594 0.095432 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 Cl S P O O O N N 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 17.0926 16.1855 14.1697 8.3529 8.3507 8.6033 6.8211 7.3294 6.0736 6.0804 5.8959 5.8149 6.0739 6.0970 6.2686 5.9489 6.2297 6.2149 6.1082 6.1059 6.2473 5.9351 0.8870 0.8729 0.9487 0.9317 0.8283 0.9146 0.9134 0.9066 0.8441 0.8903 0.9160 0.8504 0.8542 0.8540 0.8551 0.9101 0.9184 0.9046 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 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 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 -0.0926 -0.1855 0.8303 -0.3529 -0.3507 -0.6033 0.1789 -0.3294 -0.0736 -0.0804 0.1041 0.1851 -0.0739 -0.0970 -0.2686 0.0511 -0.2297 -0.2149 -0.1082 -0.1059 -0.2473 0.0649 0.1130 0.1271 0.0513 0.0683 0.1717 0.0854 0.0866 0.0934 0.1559 0.1097 0.0840 0.1496 0.1458 0.1460 0.1449 0.0899 0.0816 0.0954 1.2109 2.2933 5.4874 2.0985 2.1351 1.9813 3.3082 2.8597 3.8434 3.9166 3.9240 3.7048 3.9312 4.0425 3.9621 3.8647 4.0358 4.0366 3.9704 3.9793 3.9300 3.8676 1.0279 1.0041 1.0035 1.0152 1.0000 1.0006 1.0014 1.0038 1.0066 0.9900 1.0073 1.0028 1.0305 1.0039 1.0045 1.0040 1.0193 1.0069 1.2109 2.2933 5.4874 2.0985 2.1351 1.9813 3.3082 2.8597 3.8434 3.9166 3.9240 3.7048 3.9312 4.0425 3.9621 3.8647 4.0358 4.0366 3.9704 3.9793 3.9300 3.8676 1.0279 1.0041 1.0035 1.0152 1.0000 1.0006 1.0014 1.0038 1.0066 0.9900 1.0073 1.0028 1.0305 1.0039 1.0045 1.0040 1.0193 1.0069 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0084 1.1585 0.9302 1.1044 1.2318 1.8486 0.9243 0.8505 1.0242 0.9873 1.2316 0.1188 1.6035 0.9484 0.9931 0.9705 0.9458 0.9921 0.9964 1.5475 1.3538 1.3553 1.3588 0.9523 0.9771 0.9917 0.9969 0.9944 0.9743 0.9773 0.9833 1.4586 0.9774 1.4717 0.9634 1.3726 0.9762 1.3699 0.9782 0.9876 0.9847 0.9831 0 21 1 2 1 8 2 3 2 4 2 5 3 10 4 15 6 7 6 11 6 12 7 12 7 13 8 9 8 22 8 23 9 14 9 24 9 25 10 12 10 13 11 16 11 17 12 26 13 30 14 27 14 28 14 29 15 20 15 31 15 32 16 18 16 33 17 19 17 34 18 21 18 35 19 21 19 36 20 37 20 38 20 39 -0.019486314 -2079.496411430775 28.82017 -27.45661 1.36356 -7.78376 7.44293 -0.34083 4.92646 -4.51041 0.41605 1.46579 3.72575