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:-7.1382,-1.3157,-.0454;3.1495,.1641,-1.5343;3.3146,.4428,.5083;1.9053,.0561,1.1946;3.2853,2.0262,.6433;4.408,-.2952,1.1726;-1.454,.2541,.2959;-1.0772,1.4485,-.1546;3.6755,-1.5876,-1.6773;2.6632,-2.5969,-1.1684;.6703,.3766,.7216;-2.8043,-.1342,.2084;-.4213,-.4416,.8307;.2097,1.5488,.0948;1.3308,-2.5576,-1.8959;4.4531,2.8301,.3478;-3.673,.5768,-.6127;-3.2781,-1.2117,.9473;-5.0068,.2145,-.6893;-4.6102,-1.5812,.8627;5.2853,3.0584,1.5832;-5.4697,-.8638,.0478;4.6398,-1.6954,-1.183;3.8455,-1.7164,-2.7479;3.1192,-3.5832,-1.2941;2.5161,-2.4727,-.0929;-.5103,-1.4371,1.2322;.6665,-3.3412,-1.5303;1.4623,-2.7115,-2.9689;.8182,-1.6044,-1.7593;.749,2.4433,-.1743;4.0614,3.768,-.0422;5.0424,2.3643,-.4461;-3.3175,1.4164,-1.1925;-2.6312,-1.7707,1.6091;-5.6753,.7759,-1.3279;-4.968,-2.4201,1.4439;5.7197,2.1321,1.9584;6.1046,3.7355,1.3384;4.6997,3.5185,2.3796; 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 2257.7807694649 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 8.074e-06 Time for diagonalization 0.404 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 0.624 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:-7.1382,-1.3157,-.0454;3.1495,.1641,-1.5343;3.3146,.4428,.5083;1.9053,.0561,1.1946;3.2853,2.0262,.6433;4.408,-.2952,1.1726;-1.454,.2541,.2959;-1.0772,1.4485,-.1546;3.6755,-1.5876,-1.6773;2.6632,-2.5969,-1.1684;.6703,.3766,.7216;-2.8043,-.1342,.2084;-.4213,-.4416,.8307;.2097,1.5488,.0948;1.3308,-2.5576,-1.8959;4.4531,2.8301,.3478;-3.673,.5768,-.6127;-3.2781,-1.2117,.9473;-5.0068,.2145,-.6893;-4.6102,-1.5812,.8627;5.2853,3.0584,1.5832;-5.4697,-.8638,.0478;4.6398,-1.6954,-1.183;3.8455,-1.7164,-2.7479;3.1192,-3.5832,-1.2941;2.5161,-2.4727,-.0929;-.5103,-1.4371,1.2322;.6665,-3.3412,-1.5303;1.4623,-2.7115,-2.9689;.8182,-1.6044,-1.7593;.749,2.4433,-.1743;4.0614,3.768,-.0422;5.0424,2.3644,-.4461;-3.3175,1.4164,-1.1925;-2.6312,-1.7707,1.6091;-5.6753,.7759,-1.3279;-4.968,-2.4201,1.4439;5.7197,2.1321,1.9584;6.1046,3.7355,1.3384;4.6997,3.5185,2.3796; 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:-7.1382,-1.3157,-.0454;3.1495,.1641,-1.5343;3.3146,.4428,.5083;1.9053,.0561,1.1946;3.2853,2.0262,.6433;4.408,-.2952,1.1726;-1.454,.2541,.2959;-1.0772,1.4485,-.1546;3.6755,-1.5876,-1.6773;2.6632,-2.5969,-1.1684;.6703,.3766,.7216;-2.8043,-.1342,.2084;-.4213,-.4416,.8307;.2097,1.5488,.0948;1.3308,-2.5576,-1.8959;4.4531,2.8301,.3478;-3.673,.5768,-.6127;-3.2781,-1.2117,.9473;-5.0068,.2145,-.6893;-4.6102,-1.5812,.8627;5.2853,3.0584,1.5832;-5.4697,-.8638,.0478;4.6398,-1.6954,-1.183;3.8455,-1.7164,-2.7479;3.1192,-3.5832,-1.2941;2.5161,-2.4727,-.0929;-.5103,-1.4371,1.2322;.6665,-3.3412,-1.5303;1.4623,-2.7115,-2.9689;.8182,-1.6044,-1.7593;.749,2.4433,-.1743;4.0614,3.768,-.0422;5.0424,2.3643,-.4461;-3.3175,1.4164,-1.1925;-2.6312,-1.7707,1.6091;-5.6753,.7759,-1.3279;-4.968,-2.4201,1.4439;5.7197,2.1321,1.9584;6.1046,3.7355,1.3384;4.6997,3.5185,2.3796; 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 2314 GEPOL Volume 2494.2939 GEPOL Surface-area 1361.7191 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2079.47561694 2257.78076946 -4337.25638640 -7346.58023805 3009.32385165 -0.02951325 -4152.99292366 2073.51730672 2.00287353 94.000101681500 94.000101681500 188.000203363000 -141.818637798198 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 -2765.3123 -2420.7687 -2103.1199 -524.9679 -524.5467 -522.7692 -395.1122 -393.2462 -281.5644 -281.5258 -281.3956 -281.3135 -280.7854 -280.5755 -280.4482 -280.1862 -280.1673 -280.1627 -280.0886 -279.5707 -279.2762 -279.1104 -260.5844 -219.3179 -199.4177 -199.1851 -199.1774 -184.3703 -163.6276 -163.5319 -163.4101 -134.1338 -134.1022 -134.0420 -33.3585 -32.6235 -31.9623 -29.9662 -27.9134 -27.0340 -25.6837 -25.4735 -25.0230 -24.1333 -24.0055 -23.4192 -23.0294 -21.5804 -20.9638 -20.4494 -20.4346 -19.7923 -19.0577 -18.8591 -18.6242 -17.7654 -17.2499 -16.4520 -16.2435 -16.1055 -15.9764 -15.7133 -15.5220 -15.3174 -15.0771 -15.0179 -14.9019 -14.6637 -14.5537 -14.3623 -14.0096 -13.8671 -13.5977 -13.1679 -13.0608 -12.9431 -12.8881 -12.6622 -12.5473 -12.2674 -12.1859 -12.1090 -11.8092 -11.7456 -11.3411 -11.2788 -11.1449 -10.9045 -10.7565 -10.4260 -9.8108 -9.6290 -9.3632 -8.4015 0.7952 1.2959 2.1883 2.7657 3.0216 3.0529 3.2849 3.4557 3.8648 3.9387 4.0585 4.1570 4.3388 4.4383 4.5346 4.7281 4.7617 4.8619 5.0460 5.1043 5.3410 5.5169 5.5870 5.6986 5.7457 5.8663 5.9722 6.0763 6.1969 6.3813 6.4198 6.6536 6.7833 6.8085 7.1682 7.2384 7.3396 7.4416 7.5592 7.6921 7.8289 7.8993 8.0010 8.1105 8.2911 8.3183 8.4003 8.5683 8.5884 8.7827 8.8887 9.0207 9.0454 9.2196 9.3575 9.4310 9.5812 9.6960 9.7548 9.9251 10.0963 10.1673 10.3059 10.4743 10.5870 10.8923 10.8995 11.0029 11.2532 11.4305 11.4647 11.7837 11.8956 11.9719 12.1281 12.2124 12.2786 12.4006 12.5440 12.6758 12.7362 12.7844 13.1008 13.1759 13.2945 13.4177 13.4278 13.5443 13.6196 13.8497 13.9455 13.9800 14.0736 14.1267 14.2147 14.3481 14.4037 14.4757 14.5306 14.6187 14.6779 14.8117 14.9329 15.0628 15.1688 15.2914 15.3201 15.4538 15.4915 15.6029 15.8057 15.9636 16.0544 16.2227 16.3854 16.4653 16.7407 16.8578 16.8987 17.0769 17.2245 17.3630 17.3894 17.6072 17.6447 17.8166 17.9436 18.0826 18.3270 18.3641 18.6048 18.6625 18.8245 19.1352 19.2943 19.5838 19.6563 19.7970 19.8810 20.1109 20.2786 20.3273 20.5795 20.6410 20.9667 21.0969 21.2322 21.2636 21.4609 21.6278 21.7587 21.9772 22.1031 22.4414 22.5341 22.6768 22.7495 22.9084 23.0821 23.1567 23.2506 23.3422 23.6029 23.8259 23.9886 24.0247 24.2806 24.4720 24.5791 24.8124 25.0367 25.1844 25.3222 25.4480 25.5893 25.6794 25.8240 26.2599 26.3581 26.4600 26.6241 26.7702 26.9513 27.1250 27.1699 27.4604 27.7023 27.9783 28.0646 28.1414 28.3679 28.4399 28.6555 28.8478 28.9233 28.9801 29.2046 29.4153 29.4788 29.6929 29.8357 29.9485 30.2822 30.3952 30.4537 30.6584 30.9027 31.0924 31.2503 31.3326 31.7151 31.7923 31.8725 32.0302 32.3180 32.4564 32.5827 32.7195 32.9069 33.0930 33.3180 33.4123 33.7700 33.8227 34.1007 34.1582 34.2201 34.5482 34.6098 34.8814 35.0343 35.1257 35.2128 35.3702 35.4213 35.7988 35.9378 36.0241 36.2218 36.4420 36.6160 36.7851 36.9126 37.0361 37.3256 37.6134 37.7072 37.9151 38.1814 38.4481 38.5192 38.9010 38.9878 39.1643 39.2484 39.4053 39.5648 39.7115 39.8598 40.0674 40.2636 40.3699 40.4700 40.6040 40.8207 41.1221 41.1450 41.2025 41.3861 41.5187 41.5885 41.8656 41.9819 42.1353 42.4020 42.5399 42.6308 42.6424 42.8311 42.9051 43.0697 43.1130 43.3360 43.4498 43.5739 43.6662 43.8530 44.0723 44.2064 44.3382 44.5075 44.8273 44.9460 45.1108 45.2196 45.4194 45.5567 45.6438 45.8127 45.9239 46.1344 46.3567 46.5785 46.7551 46.9598 47.0968 47.3016 47.5194 47.7637 47.8859 48.0812 48.3586 48.3825 48.5764 48.6557 48.7479 49.0430 49.3792 49.5329 49.6908 49.8124 50.0219 50.2779 50.4108 50.6347 50.8953 51.1229 51.1831 51.5813 51.7144 51.8992 52.3438 52.4238 52.7428 52.9787 53.1116 53.4106 53.6643 53.7393 53.8387 53.9694 54.3959 54.8044 54.9333 54.9644 55.1326 55.5155 56.0464 56.1053 56.2348 56.4039 56.7693 57.0846 57.3228 57.4294 57.6404 58.0921 58.1771 58.5687 58.7452 58.8800 58.9794 59.0766 59.4678 59.5456 59.8079 59.8851 60.4416 60.7779 60.9544 61.1723 61.2338 61.2988 61.6541 62.0286 62.6582 62.6974 62.8394 63.1658 63.4611 63.5639 63.8403 63.8967 64.0684 64.1562 64.4240 64.8343 65.2440 65.2840 65.4357 65.8351 66.0005 66.1815 66.3670 66.6569 66.7244 67.1194 67.3801 67.6903 67.7968 67.9435 68.3952 68.5145 68.7687 69.2749 69.3898 69.7418 69.9341 70.5664 70.7279 70.9736 71.1654 71.5506 71.9221 72.0177 72.4829 72.5245 72.7629 72.9420 73.2043 73.5087 73.8122 74.2256 74.4658 74.5781 74.7117 74.8413 75.3887 75.4520 76.0096 76.2626 76.6021 76.6402 76.9625 77.0287 77.2382 77.3467 77.5280 77.5988 78.1906 78.3942 78.6157 78.7447 79.0751 79.1043 79.3297 79.5391 79.7512 80.0214 80.2027 80.3696 80.6143 80.7470 80.8290 81.1425 81.3008 81.4911 81.6445 81.8456 81.8938 82.0188 82.0818 82.4236 82.5966 82.7659 82.8709 83.1041 83.2725 83.3694 83.5293 83.7140 83.8785 84.1185 84.3374 84.5215 84.6734 84.8176 84.9703 85.1325 85.2791 85.4262 85.5486 85.7322 85.9517 85.9993 86.0523 86.3849 86.5055 86.6581 86.7695 86.8812 87.0411 87.1326 87.2634 87.3103 87.4961 87.6285 87.8058 88.1366 88.2109 88.5680 88.7188 88.8238 89.1241 89.2158 89.4129 89.4577 89.6679 89.8024 89.9342 90.0645 90.2253 90.3956 90.4732 90.7084 90.7355 90.9899 91.1104 91.2634 91.4384 91.7133 91.9781 92.2216 92.4297 92.6699 92.7412 92.8904 93.2050 93.3885 93.5919 93.7950 93.9755 94.1711 94.2766 94.5080 94.7343 95.0702 95.2656 95.5554 95.5938 96.0397 96.2325 96.3442 96.5184 96.9072 96.9770 97.1473 97.4569 97.7119 97.8589 97.9275 98.2832 98.4487 98.6421 98.7992 98.9494 99.2051 99.3662 99.6365 99.8918 100.1375 100.3758 100.6486 101.0185 101.0983 101.3101 101.4029 101.6000 101.8889 101.9459 102.2562 102.3537 102.5417 102.8110 102.9152 103.1211 103.3339 103.5747 103.8449 103.9417 104.1697 104.2196 104.8429 104.9215 105.0546 105.2976 105.4015 105.6946 105.8651 106.1419 106.2691 106.6404 106.8372 107.0218 107.0680 107.3754 107.4271 107.7769 107.8467 108.1617 108.2381 108.3641 108.5669 108.6784 109.0522 109.2038 109.2879 109.7400 109.9130 110.3690 110.4483 110.5152 110.8341 110.9701 111.0465 111.1676 111.3490 111.4777 111.5856 112.2401 112.3772 112.7679 112.9849 113.0186 113.2011 113.3715 113.7907 113.8995 114.1874 114.3671 114.4532 114.6237 114.7155 114.8907 114.9816 115.1882 115.3508 115.7010 116.0413 116.2443 116.4780 116.6578 117.0207 117.3666 117.4281 117.6042 117.7318 118.0091 118.0349 118.2178 118.2990 118.7947 118.9863 119.1553 119.3097 119.6226 119.7112 119.8917 120.1512 120.3701 120.5145 120.6431 121.0526 121.2972 121.4591 121.7777 122.0622 122.1118 122.5923 122.6672 122.9878 123.3262 123.5003 124.1931 124.8649 125.9434 126.1477 126.2650 126.4294 126.6642 126.7573 126.9059 127.5247 127.9292 128.3581 128.4591 128.9304 129.2520 129.2899 129.4856 130.0111 130.1905 130.5322 131.3625 131.6947 131.7908 131.8955 131.9845 132.8112 132.9808 133.1554 133.2298 133.3471 133.4903 133.6613 133.6958 134.3814 134.4957 134.6562 134.7510 135.1144 135.5588 136.3117 136.3656 136.5843 137.2243 137.3871 138.0093 138.0979 138.1611 138.2623 138.6225 138.8634 138.9562 139.6653 140.3550 140.5575 140.9184 141.0151 141.3373 141.5125 141.6706 142.1194 142.4207 142.7298 143.0743 143.1887 143.3596 143.4675 143.5801 143.7850 144.0280 144.8845 145.4822 145.5401 145.7953 146.2303 146.9125 147.0441 147.4203 147.6843 147.8348 147.9260 148.0534 148.2537 148.2815 148.3701 148.7889 148.8394 148.9778 149.2513 149.6599 149.8450 150.3809 150.4340 150.5553 150.6553 151.0902 151.1744 151.5370 151.9045 152.0510 152.5137 152.6620 152.8025 152.9735 153.4323 153.7737 153.9168 154.6264 154.7244 154.8877 155.0059 155.6438 155.9209 156.2636 156.7403 157.0206 157.4100 157.6260 157.8326 158.0392 158.2845 158.6322 158.8074 159.5784 159.7089 160.9852 161.5557 162.8093 163.7722 165.3586 165.9461 166.9647 168.5148 170.2816 170.9560 171.7875 172.7211 172.8209 174.3708 175.7192 176.4895 177.2019 177.5481 180.0165 182.6572 183.2245 184.1101 185.0159 185.6294 186.9211 188.1108 189.0846 189.4365 189.9307 190.3092 190.4815 191.1522 192.0677 193.4352 195.2986 196.6074 197.2892 199.1652 201.8188 203.6600 214.5535 221.5816 222.9202 223.4463 227.4487 229.6061 230.3295 237.0947 248.5602 255.9285 261.1609 294.8684 297.5488 312.5986 457.0158 531.0758 615.9581 626.4116 628.7989 633.2866 634.6288 634.9134 636.0741 636.8379 640.0471 640.5754 644.7239 646.3766 647.0555 654.1977 712.6176 882.1272 903.5546 1194.9514 1203.1714 1207.9543 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 -0.093720 -0.185274 0.805524 -0.336834 -0.341661 -0.606763 0.192122 -0.346545 -0.090565 -0.106727 0.140731 0.189188 -0.132047 -0.070462 -0.269839 0.049534 -0.209473 -0.226806 -0.108241 -0.121711 -0.242189 0.065934 0.128399 0.125015 0.085223 0.067483 0.176508 0.096881 0.094790 0.074759 0.154873 0.105308 0.090056 0.148060 0.143205 0.144993 0.145028 0.081487 0.094926 0.088834 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 17.0937 16.1853 14.1945 8.3368 8.3417 8.6068 6.8079 7.3465 6.0906 6.1067 5.8593 5.8108 6.1320 6.0705 6.2698 5.9505 6.2095 6.2268 6.1082 6.1217 6.2422 5.9341 0.8716 0.8750 0.9148 0.9325 0.8235 0.9031 0.9052 0.9252 0.8451 0.8947 0.9099 0.8519 0.8568 0.8550 0.8550 0.9185 0.9051 0.9112 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 -0.0937 -0.1853 0.8055 -0.3368 -0.3417 -0.6068 0.1921 -0.3465 -0.0906 -0.1067 0.1407 0.1892 -0.1320 -0.0705 -0.2698 0.0495 -0.2095 -0.2268 -0.1082 -0.1217 -0.2422 0.0659 0.1284 0.1250 0.0852 0.0675 0.1765 0.0969 0.0948 0.0748 0.1549 0.1053 0.0901 0.1481 0.1432 0.1450 0.1450 0.0815 0.0949 0.0888 1.2100 2.2752 5.4993 2.0966 2.1090 2.0167 3.3167 2.8899 3.8632 3.8702 3.8881 3.7463 3.9453 4.0295 3.9411 3.8515 3.9913 4.0352 3.9836 3.9870 3.9387 3.8613 1.0240 1.0033 1.0095 1.0217 0.9966 1.0040 1.0032 0.9975 1.0126 0.9914 1.0047 1.0361 1.0067 1.0044 1.0044 1.0189 1.0074 1.0044 1.2100 2.2752 5.4993 2.0966 2.1090 2.0167 3.3167 2.8899 3.8632 3.8702 3.8881 3.7463 3.9453 4.0295 3.9411 3.8515 3.9913 4.0352 3.9836 3.9870 3.9387 3.8613 1.0240 1.0033 1.0095 1.0217 0.9966 1.0040 1.0032 0.9975 1.0126 0.9914 1.0047 1.0361 1.0067 1.0044 1.0044 1.0189 1.0074 1.0044 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0055 1.1493 0.9286 1.0890 1.1894 1.9272 0.9676 0.8367 1.0090 1.0135 1.2434 0.1263 1.6276 0.9478 0.9927 0.9709 0.9358 0.9880 1.0012 1.5491 1.3068 1.3480 1.3535 0.9479 0.9640 0.9953 0.9931 0.9880 0.9775 0.9783 0.9834 1.4743 0.9573 1.4611 0.9780 1.3696 0.9775 1.3775 0.9757 0.9844 0.9839 0.9878 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 -0.019487911 -2079.495104850299 30.90382 -30.52653 0.37729 -0.77977 0.56655 -0.21322 -5.02660 4.10272 -0.92388 1.02047 2.59384