Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 Cl Cl Cl P O O O O 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 1 1 1 2 3 3 3 3 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 5 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-.3922,-.3034,2.8226;-4.5241,2.5261,.9228;-1.5471,-3.3418,-.4563;2.1063,-.1595,-1.1992;1.2628,-.6311,.1129;1.5273,1.2336,-1.6625;3.4916,.2052,-.5324;2.0794,-1.1621,-2.2788;-1.1188,-.3345,.2217;.028,-1.2269,-.0225;1.6839,2.5063,-.9965;4.3936,-.8135,-.0399;-1.384,.17,1.4908;-1.9379,.0636,-.8284;.8218,2.652,.2328;5.4333,-1.1598,-1.0731;-2.4277,1.0489,1.7212;-2.9896,.9409,-.6276;-3.2188,1.4278,.649;-.0464,-2.5142,-.3318;2.7367,2.6691,-.763;1.3969,3.239,-1.749;4.8506,-.3867,.851;3.8379,-1.7001,.2702;-1.744,-.3129,-1.8243;.9177,3.676,.5969;-.2311,2.48,.0089;1.1273,1.9891,1.0412;6.138,-1.872,-.6427;4.9894,-1.6206,-1.9549;5.9975,-.2812,-1.3835;-2.6191,1.428,2.7155;-3.6145,1.2406,-1.457;.8262,-3.1271,-.5136; 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 1142 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 860 ENuc 2286.3112671876 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 7.313e-06 Time for diagonalization 0.242 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.161 sec Total time needed 0.409 sec 17 17 17 15 8 8 8 8 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 1 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-.3922,-.3034,2.8226;-4.5241,2.5261,.9228;-1.5471,-3.3418,-.4563;2.1063,-.1595,-1.1992;1.2628,-.6311,.1129;1.5273,1.2336,-1.6625;3.4916,.2052,-.5324;2.0794,-1.1621,-2.2788;-1.1188,-.3345,.2217;.028,-1.2269,-.0225;1.6839,2.5063,-.9965;4.3936,-.8135,-.0399;-1.384,.17,1.4908;-1.9379,.0636,-.8284;.8218,2.652,.2328;5.4333,-1.1598,-1.0731;-2.4277,1.0489,1.7212;-2.9896,.9409,-.6276;-3.2188,1.4278,.649;-.0464,-2.5142,-.3318;2.7367,2.6691,-.763;1.3969,3.239,-1.749;4.8506,-.3867,.851;3.8379,-1.7001,.2702;-1.744,-.3129,-1.8243;.9177,3.676,.5969;-.2311,2.48,.0089;1.1273,1.9891,1.0412;6.138,-1.872,-.6427;4.9894,-1.6206,-1.9549;5.9975,-.2812,-1.3835;-2.6191,1.428,2.7155;-3.6145,1.2406,-1.457;.8262,-3.1271,-.5136; 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" 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-.3922,-.3034,2.8226;-4.5241,2.5261,.9228;-1.5471,-3.3418,-.4563;2.1063,-.1595,-1.1992;1.2628,-.6311,.1129;1.5273,1.2336,-1.6625;3.4916,.2052,-.5324;2.0794,-1.1621,-2.2788;-1.1188,-.3345,.2217;.028,-1.2269,-.0225;1.6839,2.5063,-.9965;4.3936,-.8135,-.0399;-1.384,.17,1.4908;-1.9379,.0636,-.8284;.8218,2.652,.2328;5.4333,-1.1598,-1.0731;-2.4277,1.0489,1.7212;-2.9896,.9409,-.6276;-3.2188,1.4278,.649;-.0464,-2.5142,-.3318;2.7367,2.6691,-.763;1.3969,3.239,-1.749;4.8506,-.3867,.851;3.8379,-1.7001,.2702;-1.744,-.3129,-1.8243;.9177,3.676,.5969;-.2311,2.48,.0089;1.1273,1.9891,1.0412;6.138,-1.872,-.6427;4.9894,-1.6206,-1.9549;5.9975,-.2812,-1.3835;-2.6191,1.428,2.7155;-3.6145,1.2406,-1.457;.8262,-3.1271,-.5136; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.6280 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 2013 GEPOL Volume 2466.8902 GEPOL Surface-area 1343.7812 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2488.80001276 2286.31126719 -4775.11127995 -7976.31299276 3201.20171281 -0.02562032 -4971.51318881 2482.71317605 2.00245169 92.000182120582 92.000182120582 184.000364241164 -152.814217944275 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5228 -2765.4740 -2765.4691 -2103.3218 -524.8559 -524.5311 -524.4988 -522.6771 -282.0868 -281.9356 -281.8758 -281.3526 -281.3226 -281.2976 -280.6821 -280.4235 -280.3680 -280.2525 -279.2997 -279.2805 -260.7949 -260.7464 -260.7328 -199.6318 -199.5814 -199.5719 -199.3954 -199.3839 -199.3472 -199.3370 -199.3342 -199.3209 -184.5189 -134.2810 -134.2739 -134.1918 -33.6152 -32.1825 -31.6891 -29.8340 -28.3687 -27.4217 -27.2242 -26.0340 -24.6024 -24.1674 -23.9073 -23.7438 -22.9400 -21.1917 -20.4985 -20.3947 -19.9934 -19.5175 -18.2508 -17.5892 -17.2213 -16.9500 -16.4799 -16.4394 -16.0157 -15.8324 -15.6014 -15.3207 -15.0179 -14.7816 -14.7218 -14.4635 -14.3271 -14.2336 -13.5187 -13.4341 -13.4220 -13.1659 -12.9631 -12.8564 -12.7995 -12.7391 -12.4786 -12.1932 -11.9218 -11.8180 -11.6606 -11.5502 -11.5141 -11.3439 -11.2984 -11.0610 -10.9001 -9.7407 -9.4675 -9.1076 0.7895 1.0941 1.9780 2.4901 2.9551 3.4812 3.6161 3.7725 3.9023 4.0238 4.4407 4.5000 4.6420 4.8221 4.9482 5.1113 5.1459 5.2605 5.3952 5.5824 5.6347 5.7635 5.8450 5.9523 6.0490 6.2849 6.5785 6.6378 6.7276 6.9225 7.1188 7.4144 7.4293 7.6945 7.7945 7.8761 8.0680 8.2750 8.3296 8.3952 8.5598 8.5883 8.7666 8.9434 9.0780 9.1846 9.3034 9.4864 9.5720 9.7612 9.9196 10.0725 10.1153 10.1995 10.4198 10.4668 10.6118 10.8144 10.9425 11.1698 11.3124 11.3947 11.4708 11.6509 11.7520 11.9260 12.0119 12.1327 12.1869 12.5136 12.6613 12.7512 12.8225 12.9492 13.1988 13.2589 13.3360 13.4495 13.5515 13.6558 13.7731 13.8399 13.9696 14.0740 14.2676 14.2871 14.4317 14.5739 14.6674 14.7206 14.8763 14.9305 15.0282 15.1273 15.2288 15.3310 15.5543 15.7498 16.0068 16.0499 16.1750 16.3927 16.5484 16.6110 16.7973 16.9073 17.1464 17.3813 17.4571 17.5273 17.8834 18.0700 18.1256 18.3587 18.4629 18.7367 18.9923 19.0154 19.2635 19.3228 19.6026 19.7184 19.9190 19.9803 20.3191 20.5396 20.6624 20.7486 21.2736 21.3946 21.6729 21.7765 21.8892 22.0443 22.3114 22.3802 22.5461 22.6323 22.8697 22.9621 23.1716 23.3624 23.4318 23.5975 23.9186 24.1162 24.3587 24.5427 24.7994 24.9825 25.1679 25.2051 25.4948 25.6877 26.0591 26.1199 26.2531 26.5129 26.7788 26.8889 27.0702 27.3918 27.6642 27.7932 27.9124 28.0107 28.2773 28.3455 28.5097 28.7750 28.8709 29.0789 29.2959 29.4032 29.5265 29.8826 30.0240 30.2654 30.4380 30.6666 30.8344 31.1051 31.1119 31.4160 31.6627 31.8471 32.0649 32.2914 32.3860 32.4690 32.5843 32.9059 32.9992 33.1812 33.2999 33.4360 33.6503 34.1913 34.3359 34.5537 34.7368 35.0444 35.1492 35.3957 35.4137 35.8909 35.9153 36.0285 36.3063 36.5480 36.8353 37.0302 37.2688 37.5216 37.7154 37.8035 37.9770 38.0575 38.2743 38.4459 38.7726 38.9156 39.0806 39.2375 39.4932 39.8802 39.9921 40.1549 40.4245 40.5769 40.7092 41.0028 41.1342 41.2608 41.3404 41.3894 41.6103 41.9110 42.0793 42.3922 42.6666 42.7431 42.9419 43.0067 43.3279 43.4225 43.6453 43.8868 44.0009 44.3484 44.6986 44.7575 44.8629 45.1329 45.3372 45.3603 45.4703 45.6727 46.1041 46.2517 46.3278 46.5541 46.8691 47.0523 47.3755 47.7710 47.8442 47.9106 48.3220 48.6046 48.8340 49.0219 49.1360 49.5762 50.0897 50.4991 50.6183 50.6987 50.7299 50.9700 51.3827 51.4990 51.6833 51.8263 52.0102 52.1615 52.4363 52.5931 52.8529 53.0192 53.1570 53.3958 53.4852 53.5917 53.8295 53.8534 54.3775 54.6679 54.7451 55.2091 55.3569 55.6722 56.0731 56.3045 56.5798 56.8864 57.1280 57.3710 57.4630 57.6930 57.9108 58.0915 58.2326 58.4423 58.5836 58.8142 59.2816 59.3537 59.4543 59.5874 59.7063 59.8237 59.9285 60.1579 60.2661 60.7492 60.9176 61.0952 61.2589 61.4254 61.6241 61.9847 62.3546 62.3817 62.6839 62.7316 62.9753 63.2032 63.3793 63.5772 63.9419 64.0770 64.2131 64.3767 64.5485 64.6018 64.9378 65.0734 65.2123 65.4838 65.6108 65.8657 65.9553 66.1317 66.3175 66.5475 66.7449 67.2641 67.2981 67.5999 68.1259 68.2412 68.3980 68.4674 68.7193 68.8593 69.6466 69.7765 70.1925 70.3098 70.8738 71.3226 71.5673 72.0773 72.3845 72.7503 72.9279 73.2858 73.5567 73.7324 74.4331 74.7680 75.0104 75.2941 75.4693 75.8950 76.1071 76.3544 76.9389 77.0544 77.6462 78.0453 78.3560 78.8704 78.9761 79.1240 79.3918 79.5756 79.6887 79.8019 80.1423 80.3819 80.5703 80.7850 80.8107 81.0876 81.1677 81.3497 81.4477 81.7516 81.8736 82.2094 82.3208 82.7200 82.8106 82.9218 83.1874 83.3062 83.3820 83.5178 83.7282 84.0034 84.1562 84.3798 84.6827 84.7230 85.0226 85.2346 85.3775 85.6792 85.8440 85.9385 86.1630 86.2915 86.5369 86.7373 86.8055 87.0612 87.2251 87.3833 87.7262 87.7317 88.0734 88.1038 88.1858 88.6937 88.8169 89.1421 89.2290 89.4866 89.6050 89.7538 89.9994 90.1049 90.3702 90.4959 90.6142 90.8742 90.9393 91.3838 91.5025 91.5641 91.7829 92.2748 92.5193 92.7636 93.0613 93.3558 93.5177 93.7309 93.8635 94.0725 94.2221 94.3303 94.5568 95.2585 95.3775 95.4226 95.6807 95.9926 96.4652 96.7942 96.9215 97.1503 97.6770 97.7715 97.8363 98.0736 98.3304 98.4231 98.5193 98.9643 99.0221 99.1954 99.4209 99.5335 100.0122 100.1033 100.3308 100.5206 100.7218 100.7960 101.2382 101.2856 101.5515 101.7753 101.9558 102.1684 102.5962 102.6972 103.2989 103.6678 104.1576 104.3567 104.6045 104.7714 105.0271 105.4589 105.8562 106.0288 106.0620 106.2231 106.3999 106.9824 107.0115 107.0692 107.3568 107.5943 107.9348 108.2807 108.4048 108.6083 108.6971 109.1209 109.4098 109.6916 110.0314 110.0947 110.5160 110.8729 111.1023 111.1322 111.5333 111.8199 112.1570 112.2737 112.6001 112.6827 113.0075 113.2511 113.3412 113.5053 113.7783 113.8995 114.3575 114.6002 114.7274 114.8905 115.0996 115.3984 115.5484 116.0823 116.1820 116.5384 116.8121 117.0688 117.5925 117.7080 117.9789 118.2298 118.8431 119.0069 119.1963 119.5188 119.6338 119.8741 120.1415 120.6198 120.7016 120.9651 121.2572 121.3699 121.5969 122.0637 122.1855 122.6357 122.8785 123.1104 123.6131 123.6830 125.0378 126.0567 126.3377 126.6097 126.9316 127.0965 127.3260 127.8587 128.3622 128.9461 129.2346 129.4622 129.9519 130.5316 130.9936 131.3707 131.7769 132.4754 132.8926 133.1624 133.4329 133.6302 133.8491 134.2705 134.3062 134.6824 134.8440 134.9331 135.2524 135.4636 135.6470 135.9857 136.6223 136.7613 137.8010 138.3749 138.8190 140.0499 140.4336 141.1964 141.4566 141.8099 142.1950 142.2551 142.8421 143.0387 143.3178 143.4668 143.5882 144.0089 144.0870 144.1786 144.4911 145.2655 145.8087 146.3474 146.5995 147.1885 147.3753 147.6250 147.8580 147.9769 148.2502 148.3944 148.6168 148.7686 149.0525 149.2075 149.6302 149.8295 150.0261 150.4521 150.4585 151.0564 151.1536 151.5707 152.2336 152.7101 153.0021 153.3796 153.9772 154.1147 154.5388 154.8188 155.1444 155.3519 156.0849 156.7306 157.0351 157.5374 157.8110 158.1736 158.6782 159.1594 159.8648 160.6356 161.6490 163.3026 164.0658 165.1875 165.6242 168.0730 169.1872 170.0131 170.3294 172.3957 173.0343 174.5566 175.7948 176.9483 178.3898 179.8652 181.1420 182.1110 182.6940 184.2518 185.1839 186.5936 187.5436 190.3895 191.1438 191.7304 192.4055 192.7864 194.7740 196.2417 198.2884 200.5279 200.7079 202.4890 205.5591 221.4439 222.1560 222.2785 222.8373 223.3218 223.6272 223.8847 224.1426 224.4774 226.4710 227.1234 227.7626 228.7666 229.0980 229.7194 230.6113 233.6686 239.0540 294.8142 295.0381 295.7258 297.1961 297.4585 298.3582 311.8161 312.4351 313.6653 469.5154 612.2632 619.1083 622.8742 631.6335 632.4970 634.3647 634.9658 636.1997 636.7076 646.4915 648.0069 651.6074 706.4201 712.8379 716.5040 1196.1602 1203.5135 1204.9445 1206.9481 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 Cl Cl Cl P O O O O 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 -0.064231 -0.077455 -0.073614 0.914915 -0.332341 -0.349935 -0.339317 -0.611050 0.013261 0.111888 0.046444 0.046088 0.036234 -0.146928 -0.245854 -0.240834 -0.130960 -0.127572 0.093134 -0.047709 0.103982 0.107229 0.104829 0.096633 0.158150 0.109153 0.076408 0.083929 0.094160 0.082089 0.088312 0.125997 0.147635 0.147331 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 Cl Cl Cl P O O O O 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 17.0642 17.0775 17.0736 14.0851 8.3323 8.3499 8.3393 8.6111 5.9867 5.8881 5.9536 5.9539 5.9638 6.1469 6.2459 6.2408 6.1310 6.1276 5.9069 6.0477 0.8960 0.8928 0.8952 0.9034 0.8418 0.8908 0.9236 0.9161 0.9058 0.9179 0.9117 0.8740 0.8524 0.8527 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 -0.0642 -0.0775 -0.0736 0.9149 -0.3323 -0.3499 -0.3393 -0.6111 0.0133 0.1119 0.0464 0.0461 0.0362 -0.1469 -0.2459 -0.2408 -0.1310 -0.1276 0.0931 -0.0477 0.1040 0.1072 0.1048 0.0966 0.1582 0.1092 0.0764 0.0839 0.0942 0.0821 0.0883 0.1260 0.1476 0.1473 1.2585 1.2244 1.2450 5.6131 2.0516 2.1227 2.1001 2.0020 3.5745 3.8486 3.8515 3.8657 3.9142 3.9147 3.9248 3.9301 4.0469 3.9724 3.8716 4.1074 1.0020 0.9889 0.9928 0.9967 0.9995 1.0117 1.0033 1.0125 1.0081 1.0171 1.0038 1.0208 1.0029 1.0043 1.2585 1.2244 1.2450 5.6131 2.0516 2.1227 2.1001 2.0020 3.5745 3.8486 3.8515 3.8657 3.9142 3.9147 3.9248 3.9301 4.0469 3.9724 3.8716 4.1074 1.0020 0.9889 0.9928 0.9967 0.9995 1.0117 1.0033 1.0125 1.0081 1.0171 1.0038 1.0208 1.0029 1.0043 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1062 1.0180 1.1486 1.0502 1.2508 1.2116 1.9401 0.8871 0.8474 0.8406 0.9623 1.2678 1.3372 1.9347 0.9658 0.9994 0.9761 0.9742 0.9811 0.9901 1.4369 1.4461 0.9820 0.9838 0.9809 0.9820 0.9835 0.9842 0.9875 1.3858 0.9702 1.3666 0.9785 0.9628 0 12 1 18 2 19 3 4 3 5 3 6 3 7 4 9 5 10 6 11 8 9 8 12 8 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 12 16 13 17 13 24 14 25 14 26 14 27 15 28 15 29 15 30 16 18 16 31 17 18 17 32 19 33 -0.020917221 -2488.820929978914 30.33823 -29.37420 0.96403 8.82381 -7.56451 1.25930 -8.13592 9.12164 0.98572 1.86731 4.74632