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:-.5279,.0776,2.8941;-4.6835,1.979,.1;-.7124,-3.5492,-.1157;2.2365,.3738,-.7051;1.5028,-.356,.5444;3.1487,1.4174,.0539;3.2776,-.723,-1.1718;1.3146,.8996,-1.734;-.888,-.4363,.2655;.3994,-1.152,.2917;2.7082,2.7785,.2828;3.4868,-1.0437,-2.5675;-1.3742,.2153,1.3959;-1.62,-.341,-.9137;1.5221,2.8773,1.2104;2.5418,-2.1257,-3.0238;-2.5409,.9605,1.3611;-2.793,.39,-.9752;-3.2345,1.0425,.1647;.5877,-2.4534,.117;3.5759,3.2742,.7126;2.4959,3.2496,-.6778;3.3874,-.1466,-3.1795;4.5219,-1.374,-2.63;-1.2579,-.8365,-1.8045;.6109,2.4742,.7673;1.7073,2.3741,2.1586;1.3396,3.9312,1.4219;2.6553,-3.0319,-2.4285;1.5014,-1.8024,-2.9756;2.7657,-2.3777,-4.0609;-2.9004,1.4626,2.2485;-3.3448,.4593,-1.9019;1.5695,-2.9078,.1339; 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 2299.4621350575 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 7.108e-06 Time for diagonalization 0.233 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.102 sec Total time needed 0.340 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:-.5279,.0776,2.8941;-4.6835,1.979,.1;-.7124,-3.5492,-.1157;2.2365,.3738,-.7051;1.5028,-.356,.5444;3.1487,1.4174,.0539;3.2776,-.723,-1.1718;1.3146,.8996,-1.734;-.888,-.4363,.2655;.3994,-1.152,.2917;2.7082,2.7785,.2828;3.4868,-1.0437,-2.5675;-1.3742,.2153,1.3959;-1.62,-.341,-.9137;1.5221,2.8773,1.2104;2.5418,-2.1257,-3.0238;-2.5409,.9605,1.3611;-2.793,.39,-.9752;-3.2345,1.0425,.1647;.5877,-2.4534,.117;3.5759,3.2742,.7126;2.4959,3.2496,-.6778;3.3874,-.1466,-3.1795;4.5219,-1.374,-2.63;-1.2579,-.8365,-1.8045;.6109,2.4742,.7673;1.7073,2.3741,2.1586;1.3396,3.9312,1.4219;2.6553,-3.0319,-2.4285;1.5014,-1.8024,-2.9756;2.7657,-2.3777,-4.0609;-2.9004,1.4626,2.2485;-3.3448,.4593,-1.9019;1.5695,-2.9078,.1339; 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 "WATER" 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:-.5279,.0776,2.8941;-4.6835,1.979,.1;-.7124,-3.5492,-.1157;2.2365,.3738,-.7051;1.5028,-.356,.5444;3.1487,1.4174,.0539;3.2776,-.723,-1.1718;1.3146,.8996,-1.734;-.888,-.4363,.2655;.3994,-1.152,.2917;2.7082,2.7785,.2828;3.4868,-1.0437,-2.5675;-1.3742,.2153,1.3959;-1.62,-.341,-.9137;1.5221,2.8773,1.2104;2.5418,-2.1257,-3.0238;-2.5409,.9605,1.3611;-2.793,.39,-.9752;-3.2345,1.0425,.1647;.5877,-2.4534,.117;3.5759,3.2742,.7126;2.4959,3.2496,-.6778;3.3874,-.1466,-3.1795;4.5219,-1.374,-2.63;-1.2579,-.8365,-1.8045;.6109,2.4742,.7673;1.7073,2.3741,2.1586;1.3396,3.9312,1.4219;2.6553,-3.0319,-2.4285;1.5014,-1.8024,-2.9756;2.7657,-2.3777,-4.0609;-2.9004,1.4626,2.2485;-3.3448,.4593,-1.9019;1.5695,-2.9078,.1339; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2008 GEPOL Volume 2444.9730 GEPOL Surface-area 1334.0518 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2488.78873117 2299.46213506 -4788.25086623 -8003.41192201 3215.16105578 -0.02786994 -4971.51206764 2482.72333647 2.00244304 92.000020647151 92.000020647151 184.000041294303 -152.815601877401 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 -2765.5253 -2765.5066 -2765.4620 -2103.3918 -524.8990 -524.5074 -524.4751 -522.8751 -282.1523 -281.9392 -281.8499 -281.4223 -281.2564 -281.2462 -280.6957 -280.3983 -280.3470 -280.2126 -279.2760 -279.2473 -260.7892 -260.7796 -260.7352 -199.6284 -199.6166 -199.5700 -199.3912 -199.3800 -199.3765 -199.3683 -199.3362 -199.3259 -184.5948 -134.3482 -134.3292 -134.2942 -33.6714 -32.1846 -31.7193 -29.9506 -28.3521 -27.4393 -27.2599 -26.0240 -24.6690 -24.1744 -23.7619 -23.7252 -22.9764 -21.3437 -20.4129 -20.2372 -19.9276 -19.2733 -18.2688 -17.7847 -17.1058 -16.8548 -16.5934 -16.3431 -16.0206 -15.9283 -15.6175 -15.2989 -14.9776 -14.8584 -14.7543 -14.6139 -14.3918 -14.2215 -13.5928 -13.5023 -13.3565 -13.1364 -12.9720 -12.9064 -12.8185 -12.7113 -12.5076 -12.1082 -11.8746 -11.7968 -11.7606 -11.5303 -11.4142 -11.3257 -11.3069 -11.1871 -11.0283 -9.8252 -9.4881 -9.0609 0.7150 1.1337 2.0203 2.5134 2.9846 3.3422 3.7109 3.7877 3.8965 4.1600 4.2178 4.4676 4.6732 4.8092 4.9735 5.1467 5.2523 5.3548 5.5321 5.5602 5.6460 5.7169 5.9676 6.0020 6.1613 6.2902 6.4032 6.6542 6.8322 7.1719 7.2457 7.3939 7.5527 7.7163 7.8054 7.9131 8.1497 8.3030 8.3786 8.4898 8.5489 8.6060 8.7932 8.9809 8.9989 9.2348 9.2993 9.4977 9.5955 9.6596 9.7978 10.0959 10.1628 10.2612 10.3450 10.4809 10.6080 10.9664 11.0791 11.1952 11.2678 11.5615 11.5907 11.8133 11.9007 12.0129 12.1015 12.1813 12.3189 12.4165 12.5844 12.6647 12.8770 12.9972 13.0552 13.2398 13.3312 13.4989 13.5890 13.7519 13.8132 13.9469 13.9648 14.1117 14.2362 14.2995 14.4040 14.5401 14.5966 14.6966 14.7434 14.9448 15.1649 15.2478 15.3914 15.5255 15.7094 15.8151 15.9630 16.2768 16.3580 16.4531 16.6530 16.8124 16.8701 16.9828 17.2345 17.3533 17.6538 17.7133 17.8320 18.0746 18.1438 18.2509 18.4905 18.8190 18.9431 19.0729 19.2619 19.5019 19.6584 19.8803 19.9904 20.1232 20.3116 20.6011 20.6614 20.8279 21.3463 21.5134 21.6216 21.7848 21.9590 22.0187 22.3048 22.4130 22.5378 22.8822 23.0215 23.0648 23.3834 23.4955 23.5794 23.8025 23.8479 24.0153 24.2562 24.3901 24.7564 25.0451 25.0981 25.1788 25.5812 25.6822 25.9169 26.1871 26.2268 26.7435 26.9908 27.0651 27.3124 27.4107 27.6063 27.6597 27.7538 27.7861 28.0937 28.4621 28.5976 28.7276 28.8306 29.0495 29.2125 29.5588 29.5933 29.8059 29.8404 30.1330 30.2977 30.5625 30.7379 30.8442 31.2488 31.4045 31.5690 31.6777 31.9563 32.1420 32.2192 32.2747 32.6046 32.8321 33.2925 33.4108 33.5670 33.9031 34.1118 34.1814 34.4493 34.5037 34.7027 34.8944 35.0573 35.0989 35.5246 35.8537 36.0551 36.3055 36.3654 36.5857 36.7556 36.7879 37.4154 37.4749 37.6181 37.6683 37.9093 37.9735 38.1038 38.5099 38.6575 38.7394 39.0029 39.2308 39.4183 39.5849 39.6794 39.9280 40.3153 40.4826 40.7007 40.9702 41.1383 41.2815 41.5884 41.6627 41.8839 42.0936 42.4302 42.4726 42.6252 42.8934 43.1427 43.2797 43.3973 43.5549 43.7915 43.9552 44.0211 44.3219 44.6028 44.8924 45.0243 45.2284 45.3802 45.5355 45.6490 45.9273 46.2182 46.3655 46.5722 46.6191 46.8721 47.0682 47.3286 47.5072 47.8398 48.0712 48.1884 48.5049 48.7032 48.8823 49.1027 49.5793 50.1267 50.3609 50.5188 50.7314 50.8207 51.0632 51.3040 51.4017 51.7882 51.8921 52.0462 52.1424 52.2945 52.4796 52.7683 52.8718 53.1070 53.2504 53.4572 53.6294 53.8745 54.1592 54.2822 54.6092 54.6724 55.1075 55.4450 55.5652 56.0375 56.2881 56.7869 56.8881 57.1779 57.2553 57.3049 57.7309 57.8666 58.0133 58.2694 58.3740 58.4322 58.6486 59.2243 59.2811 59.3573 59.4845 59.6037 59.6497 59.8167 59.9155 60.2974 60.4312 60.6374 60.9583 61.2184 61.3758 61.5580 61.8537 62.0455 62.3480 62.6142 62.8665 63.0030 63.1730 63.2998 63.5225 63.6152 63.7163 63.9948 64.1636 64.4784 64.5980 64.7767 64.9747 65.2331 65.3371 65.4452 65.6302 65.8093 66.0812 66.1598 66.2590 66.5900 66.9778 67.4432 67.7452 67.7901 67.9710 68.3571 68.6036 69.0655 69.4548 69.8006 69.8998 70.2261 70.4158 70.6734 71.7844 71.9444 72.2189 72.6893 73.1361 73.4723 73.6924 73.8334 74.1946 74.4480 74.6457 75.1945 75.3945 75.4832 75.6827 75.7836 76.2904 76.5600 77.6402 77.9039 78.0130 78.1330 78.5316 79.0186 79.3519 79.5106 79.7811 79.8840 80.0307 80.1607 80.3138 80.6760 80.8327 80.8989 81.0734 81.2992 81.5257 81.7017 81.7372 82.0504 82.0816 82.6234 82.6580 82.9067 83.0613 83.2351 83.3313 83.4059 83.5210 83.6817 83.7695 84.0015 84.1546 84.7195 84.9262 84.9607 85.2250 85.3834 85.6519 85.8287 85.9010 86.0835 86.3678 86.4081 86.5799 86.9400 87.0431 87.2097 87.3789 87.5439 87.8865 88.0785 88.1831 88.4818 88.6328 88.8751 89.0165 89.2975 89.5108 89.7271 89.9983 90.0841 90.3038 90.3821 90.4880 90.6666 91.0474 91.0950 91.2763 91.4877 91.9538 92.0391 92.1556 92.4345 92.8143 93.0541 93.4143 93.4307 93.6037 94.0365 94.1312 94.2381 94.4303 94.7344 94.9771 95.3552 95.5034 95.6211 96.1416 96.2707 96.7923 96.9815 97.3470 97.4719 97.6567 97.8274 98.0661 98.2579 98.4302 98.7635 98.8910 98.9903 99.1559 99.6364 99.7228 99.9720 100.0435 100.2969 100.4947 100.6522 100.9342 101.1293 101.3986 101.6415 101.7459 101.8219 102.4333 102.5382 102.9425 103.2921 103.4275 103.7334 104.4073 104.4440 104.6169 105.2287 105.4305 105.8132 106.0599 106.2170 106.3170 106.4927 106.6068 106.9311 107.0614 107.4592 107.7189 108.0533 108.4260 108.5451 108.6369 108.9314 108.9415 109.0683 109.3607 109.9541 110.1456 110.4888 110.6888 111.0401 111.0935 111.3666 111.8938 111.9097 112.3122 112.5974 112.7900 113.1367 113.3468 113.4148 113.8065 113.9036 114.0316 114.2181 114.3151 114.5541 114.7927 114.9195 115.2104 115.8815 116.1007 116.2412 116.4206 116.6995 116.7665 117.5242 117.6158 117.8825 118.1893 118.3534 118.8335 118.9440 119.1987 119.5260 119.9385 120.0404 120.2854 120.7262 120.9436 121.4503 121.5918 121.6870 122.2149 122.6800 122.7883 122.8562 123.1582 123.4777 123.7393 125.0193 126.1010 126.5218 126.5999 126.7675 127.0291 127.2581 127.8942 128.4641 128.8024 129.2877 129.6841 129.8422 130.0330 130.9155 131.3173 131.8316 132.5181 132.9587 133.3385 133.5351 133.6331 133.9555 133.9790 134.2754 134.5250 134.5789 134.8836 135.0255 135.4564 135.8305 135.9736 136.7928 136.8697 137.8627 138.6293 138.7307 139.9278 140.4200 140.9786 141.6875 141.9644 142.4791 142.5668 142.8608 143.0333 143.3413 143.4385 143.6311 143.8759 144.2152 144.4518 144.7151 144.8496 145.1821 146.4282 146.7157 146.8366 147.2479 147.3768 147.6637 148.1198 148.1977 148.4599 148.5935 148.9163 148.9855 149.1038 149.1500 149.5226 150.3188 150.4415 150.8186 151.0048 151.0909 151.2910 152.3301 152.8509 152.8825 153.0500 153.4707 153.9145 154.3132 154.5632 155.2778 155.4324 155.9898 156.0943 157.0275 157.2710 157.7248 158.5444 158.6973 158.7734 159.7938 161.6816 162.0711 162.8389 163.3768 164.4837 165.2188 168.6704 169.2432 170.2600 170.8231 171.6856 173.1701 174.6190 176.3335 176.9772 177.6557 179.3911 180.3690 182.3153 183.4628 184.1757 185.7243 187.4503 188.0720 189.9271 190.4457 191.0155 191.6893 192.3252 195.0297 196.1416 198.8144 200.5394 201.3460 202.6585 202.9191 221.4580 222.2223 222.3447 222.8830 223.2721 223.3838 224.1010 224.2664 224.4264 226.4628 227.1631 227.7705 228.8530 229.1574 229.9288 230.5507 233.6383 238.3125 294.7895 295.0534 296.2192 297.1394 297.4667 298.4531 311.7316 312.4425 313.7094 468.9366 610.2912 619.6518 622.6713 631.4800 632.1458 634.3212 634.9925 635.7738 636.1466 647.1090 647.2699 651.5861 706.7206 712.8258 716.8934 1197.3231 1203.6854 1204.0168 1206.8430 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 -0.065550 -0.078221 -0.071051 0.975290 -0.335086 -0.361760 -0.368937 -0.634856 0.060953 0.116276 0.044143 0.054770 -0.001215 -0.171831 -0.252837 -0.258386 -0.114464 -0.139204 0.087745 -0.059584 0.108689 0.102705 0.098147 0.107006 0.165041 0.083765 0.086352 0.105502 0.089949 0.081152 0.108951 0.127942 0.148830 0.159772 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 17.0655 17.0782 17.0711 14.0247 8.3351 8.3618 8.3689 8.6349 5.9390 5.8837 5.9559 5.9452 6.0012 6.1718 6.2528 6.2584 6.1145 6.1392 5.9123 6.0596 0.8913 0.8973 0.9019 0.8930 0.8350 0.9162 0.9136 0.8945 0.9101 0.9188 0.8910 0.8721 0.8512 0.8402 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 -0.0655 -0.0782 -0.0711 0.9753 -0.3351 -0.3618 -0.3689 -0.6349 0.0610 0.1163 0.0441 0.0548 -0.0012 -0.1718 -0.2528 -0.2584 -0.1145 -0.1392 0.0877 -0.0596 0.1087 0.1027 0.0981 0.1070 0.1650 0.0838 0.0864 0.1055 0.0899 0.0812 0.1090 0.1279 0.1488 0.1598 1.2560 1.2250 1.2458 5.5596 2.0697 2.1165 2.1011 1.9181 3.5450 3.8334 3.8518 3.8420 3.9610 3.9383 3.9022 3.9231 4.0303 4.0021 3.8800 4.0945 0.9915 1.0001 1.0021 0.9941 0.9917 1.0069 1.0118 1.0094 1.0016 1.0085 1.0097 1.0190 1.0032 0.9988 1.2560 1.2250 1.2458 5.5596 2.0697 2.1165 2.1011 1.9181 3.5450 3.8334 3.8518 3.8420 3.9610 3.9383 3.9022 3.9231 4.0303 4.0021 3.8800 4.0945 0.9915 1.0001 1.0021 0.9941 0.9917 1.0069 1.0118 1.0094 1.0016 1.0085 1.0097 1.0190 1.0032 0.9988 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0978 1.0166 1.1463 1.0934 1.2532 1.2321 1.7803 0.8579 0.8515 0.8388 0.9472 1.3018 1.3136 1.9167 0.9565 0.9777 0.9985 0.9604 0.9954 0.9777 1.4269 1.4613 0.9834 0.9781 0.9859 0.9820 0.9888 0.9848 0.9839 1.3855 0.9702 1.3685 0.9781 0.9629 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 -0.021120218 -2488.809851388467 23.30201 -22.29856 1.00345 6.33065 -6.27666 0.05400 -14.78026 14.13231 -0.64795 1.19569 3.03919