Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 280.53746099999984 AuxInfo=1/0/N:12,13,16,17,18,9,10,15,14,11,1,8,4,7,5,6,3,2/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,13.1,14.1,18.4/rA:37nClP4OO1OOO1NCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s8;s8;s4s8;s9;s10;s1s11;s3s14;s15;s5;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-.2815,-1.3767,1.5287;2.2942,-.2306,-.5102;1.5447,.7067,.5809;-2.7024,.9668,1.826;3.584,.6146,-.8758;2.8925,-1.4458,.2949;1.4089,-.6482,-1.6152;-2.8714,.0033,-.218;-4.3192,.1801,-.2615;-2.2642,-.6734,-1.3599;-2.1916,.4185,.8532;-5.0673,-.9771,.3763;-1.9305,.2634,-2.5047;-.7144,.1553,.8539;.2098,1.0244,.4626;-.0469,2.3815,-.0825;3.4703,1.8623,-1.5804;3.6511,-1.2972,1.5058;-4.5842,1.1208,.2189;-4.6033,.2785,-1.3095;-1.3742,-1.2155,-1.0475;-2.9708,-1.4345,-1.6936;-4.8311,-1.0717,1.4362;-6.1421,-.8194,.2851;-4.8276,-1.9221,-.1134;-1.1787,.9968,-2.2164;-1.5364,-.3082,-3.3451;-2.8132,.8012,-2.8529;.3515,2.467,-1.0955;-1.1057,2.6263,-.1113;.4556,3.1297,.5334;4.4799,2.163,-1.8456;3.0246,2.6271,-.9447;2.8819,1.7501,-2.4908;4.5789,-.757,1.3227;3.8843,-2.3018,1.8474;3.0709,-.7853,2.2725; 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 1095 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 846 ENuc 1852.5691447909 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 4.001e-05 Time for diagonalization 0.283 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.333 sec Total time needed 0.619 sec 17 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 280.53746099999984 AuxInfo=1/0/N:12,13,16,17,18,9,10,15,14,11,1,8,4,7,5,6,3,2/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,13.1,14.1,18.4/rA:37nClP4OO1OOO1NCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s8;s8;s4s8;s9;s10;s1s11;s3s14;s15;s5;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-.2815,-1.3767,1.5287;2.2942,-.2306,-.5102;1.5447,.7067,.5809;-2.7024,.9668,1.826;3.584,.6146,-.8758;2.8925,-1.4458,.2949;1.4089,-.6482,-1.6152;-2.8714,.0033,-.218;-4.3192,.1801,-.2615;-2.2642,-.6734,-1.3599;-2.1916,.4185,.8532;-5.0673,-.9771,.3763;-1.9305,.2634,-2.5047;-.7144,.1553,.8539;.2098,1.0244,.4626;-.0469,2.3815,-.0825;3.4703,1.8623,-1.5804;3.6511,-1.2972,1.5058;-4.5842,1.1208,.2189;-4.6033,.2785,-1.3095;-1.3742,-1.2155,-1.0475;-2.9708,-1.4345,-1.6936;-4.8311,-1.0717,1.4362;-6.1421,-.8194,.2851;-4.8276,-1.9221,-.1134;-1.1787,.9968,-2.2164;-1.5364,-.3082,-3.3451;-2.8132,.8012,-2.8529;.3515,2.467,-1.0955;-1.1057,2.6263,-.1113;.4556,3.1297,.5334;4.4799,2.163,-1.8456;3.0246,2.6271,-.9447;2.8819,1.7501,-2.4908;4.5789,-.757,1.3227;3.8843,-2.3018,1.8474;3.0709,-.7853,2.2725; 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" 280.53746099999984 AuxInfo=1/0/N:12,13,16,17,18,9,10,15,14,11,1,8,4,7,5,6,3,2/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,13.1,14.1,18.4/rA:37nClP4OO1OOO1NCCC3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s8;s8;s4s8;s9;s10;s1s11;s3s14;s15;s5;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:-.2815,-1.3767,1.5287;2.2942,-.2306,-.5102;1.5447,.7067,.5809;-2.7024,.9668,1.826;3.584,.6146,-.8758;2.8925,-1.4458,.2949;1.4089,-.6482,-1.6152;-2.8714,.0033,-.218;-4.3192,.1801,-.2615;-2.2642,-.6734,-1.3599;-2.1916,.4185,.8532;-5.0673,-.9771,.3763;-1.9305,.2634,-2.5047;-.7144,.1553,.8539;.2098,1.0244,.4626;-.0469,2.3815,-.0825;3.4703,1.8623,-1.5804;3.6511,-1.2972,1.5058;-4.5842,1.1208,.2189;-4.6033,.2785,-1.3095;-1.3742,-1.2155,-1.0475;-2.9708,-1.4345,-1.6936;-4.8311,-1.0717,1.4362;-6.1421,-.8194,.2851;-4.8276,-1.9221,-.1134;-1.1787,.9968,-2.2164;-1.5364,-.3082,-3.3451;-2.8132,.8012,-2.8529;.3515,2.467,-1.0955;-1.1057,2.6263,-.1113;.4556,3.1297,.5334;4.4799,2.163,-1.8456;3.0246,2.6271,-.9447;2.8819,1.7501,-2.4908;4.5789,-.757,1.3227;3.8843,-2.3018,1.8474;3.0709,-.7853,2.2725; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O N C H 2.3800 2.1200 1.5200 1.8900 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 2248 GEPOL Volume 1972.9497 GEPOL Surface-area 1148.0646 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1625.17418555 1852.56914479 -3477.74333034 -5918.61397193 2440.87064159 -0.04641916 -3245.27363968 1620.09945413 2.00313236 79.000093547314 79.000093547314 158.000187094628 -115.232804444508 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6071 -2103.4555 -524.9286 -524.6454 -524.6177 -522.8884 -522.7591 -393.5590 -282.9351 -282.1700 -281.4912 -281.0810 -281.0628 -280.4993 -280.4030 -279.6857 -279.1758 -279.1632 -260.8686 -199.7093 -199.4666 -199.4587 -184.6525 -134.4211 -134.3927 -134.3348 -33.7403 -32.2924 -31.9542 -31.7840 -30.0111 -29.0804 -27.3898 -24.8935 -24.1329 -23.6118 -23.0528 -22.2588 -22.2181 -21.1161 -20.4632 -20.1391 -18.5362 -17.8146 -17.3420 -17.2550 -16.5766 -16.4598 -16.2493 -15.9464 -15.6337 -15.4338 -15.3218 -14.9742 -14.7428 -14.7312 -14.4100 -14.2172 -14.0967 -13.7345 -13.4154 -13.2704 -13.1684 -12.9599 -12.8023 -12.6667 -12.5002 -12.4334 -12.1412 -12.0618 -11.9089 -11.7963 -11.7019 -11.5524 -11.3848 -11.2026 -10.3007 -9.4513 -9.1854 1.7036 1.9778 2.9460 3.5721 3.6173 3.8421 3.9814 4.2058 4.2713 4.6753 4.6991 4.8098 4.9761 5.1222 5.2807 5.4130 5.4694 5.5429 5.6705 5.6881 5.9875 6.0975 6.1696 6.2833 6.3246 6.4463 6.5399 6.5899 6.8363 6.8981 7.0158 7.1647 7.4482 7.4876 7.6670 7.9219 7.9491 8.1882 8.2506 8.4557 8.5688 8.6496 8.9780 9.3466 9.4513 9.5288 9.6688 9.7885 9.9243 10.1227 10.4001 10.4340 10.6765 10.8837 11.0632 11.1993 11.3182 11.4451 11.5478 12.0257 12.0617 12.2234 12.4594 12.6325 12.7057 12.8660 13.0374 13.1711 13.2446 13.4837 13.6054 13.6558 13.7485 13.8338 13.9968 14.1016 14.1515 14.2242 14.3415 14.4737 14.6144 14.6611 14.7204 14.8181 15.0261 15.1786 15.2400 15.4151 15.4845 15.5224 15.5904 15.7694 15.9091 16.0066 16.1656 16.2987 16.3661 16.5530 16.6599 16.7740 17.0616 17.2157 17.3597 17.5748 17.8728 17.9831 18.0892 18.2230 18.6405 18.8521 18.9613 18.9894 19.2994 19.4906 19.7543 20.0743 20.1061 20.4255 20.7632 20.8599 21.0985 21.1691 21.3930 21.7575 21.8968 21.9688 22.4199 22.6880 22.7672 23.1016 23.1487 23.4254 23.6337 23.8068 23.9518 24.1764 24.4545 24.7693 24.9308 25.1706 25.3900 25.4509 25.5932 25.6420 26.1192 26.1844 26.3985 26.5410 26.8482 27.0740 27.2854 27.4851 27.7550 27.9031 27.9827 28.1530 28.1946 28.3776 28.4639 28.6682 28.7585 29.0094 29.1667 29.2446 29.4178 29.4990 29.9987 30.1503 30.2718 30.5245 30.7300 30.9665 30.9904 31.2847 31.3377 31.4795 31.7456 31.9675 32.0406 32.2081 32.3527 32.3904 32.7101 32.7888 33.1697 33.2023 33.5405 33.6725 33.8982 34.0361 34.1861 34.4785 34.6703 34.7108 34.9927 35.2379 35.3647 35.4544 35.5515 36.0090 36.1834 36.2045 36.2897 36.6126 36.8067 36.9971 37.1974 37.4837 37.6648 38.1572 38.2778 38.5878 38.7457 39.0384 39.3423 39.6218 39.8556 40.0743 40.2413 40.5277 40.6197 40.7151 40.9330 41.0577 41.2148 41.4506 41.6359 41.7438 41.9176 41.9950 42.3662 42.4285 42.5492 42.8491 42.9031 43.2668 43.3164 43.3476 43.6504 43.7958 43.9795 44.1776 44.2327 44.4555 44.5516 44.6269 44.6930 45.2738 45.3386 45.6338 45.7618 45.9346 45.9977 46.1517 46.3740 46.4579 46.7466 47.1652 47.4176 47.4875 47.8698 48.2146 48.4727 48.9270 49.0325 49.1252 49.2589 49.8323 49.9457 50.2063 50.2702 51.1184 51.3251 51.4168 51.8751 52.3216 52.5451 52.6586 52.8461 53.0906 53.4891 53.9106 54.0956 54.2179 54.6048 54.8889 55.2121 55.4040 55.6771 56.0556 56.2720 56.6784 56.9618 57.3798 57.5145 57.7840 57.9813 58.4155 58.5438 58.8074 59.0192 59.0819 59.5427 59.9518 60.1457 60.2388 60.5936 60.8985 61.1839 61.3879 61.6429 61.8653 62.3494 62.5035 62.6627 62.9966 63.3247 63.7223 63.8294 64.1456 64.4327 65.1019 65.2768 65.3485 65.6673 66.0264 66.1493 66.7422 66.7853 66.8882 67.4044 67.4256 68.0118 68.2735 68.5723 68.8702 69.0723 70.0046 70.3882 70.7720 70.9733 71.1857 71.4380 71.4729 71.9871 72.1380 72.3390 72.4231 72.6160 73.0694 73.3891 73.5821 73.7205 74.0322 74.2402 74.3663 74.7084 75.1057 75.4894 75.6406 76.0493 76.2485 76.2744 76.5076 76.6370 77.2547 77.5702 77.6983 78.2190 78.5190 78.8461 79.0508 79.2180 79.5019 79.5957 79.8689 80.0186 80.3252 80.4623 80.5829 80.8500 80.8959 81.1754 81.3922 81.5274 81.6627 82.0784 82.2343 82.3370 82.3570 82.6054 82.8334 82.9546 83.0965 83.2773 83.4624 83.7831 83.9979 84.0201 84.3223 84.6232 84.7277 84.9151 85.1112 85.4519 85.7081 85.7257 86.0062 86.1699 86.5900 87.0214 87.0501 87.0852 87.3299 87.6282 87.6691 87.7266 87.8368 88.1054 88.2075 88.2773 88.5473 88.9746 89.1710 89.3965 89.4332 89.5490 89.9707 90.0275 90.2307 90.3494 90.6535 90.9141 91.1495 91.3018 91.6223 91.9284 91.9605 92.3494 92.6926 92.9042 93.1896 93.2167 93.5590 93.6900 93.7584 93.8003 94.4874 94.6247 94.7007 94.9413 95.2323 95.4190 95.8984 96.0939 96.3354 96.5551 96.7730 96.9458 97.2235 97.7503 97.8864 97.9260 98.1668 98.3343 98.3843 98.6528 98.9996 99.2627 99.4983 99.6711 99.9859 100.2558 100.4252 100.7521 100.9294 101.1662 101.2795 101.3403 101.5466 101.7000 101.8013 101.9869 102.3070 102.3576 102.5833 102.7720 103.1071 103.2398 103.6807 103.9596 104.2010 104.7101 104.8237 105.2207 105.4341 105.9345 106.1791 106.2559 106.5404 106.8011 106.8822 107.0801 107.1918 107.4908 107.7131 108.1880 108.2906 108.4870 108.8443 109.0696 109.1793 109.3105 109.6293 109.7517 110.3832 110.4896 110.8376 111.3214 111.5345 111.8458 111.9257 112.1972 112.3317 112.4078 112.6698 112.9074 113.0919 113.1839 113.4071 113.5531 113.7269 114.0113 114.1785 114.4132 114.4657 114.8395 115.1724 115.3994 115.5156 115.7811 115.8877 116.0592 116.5602 116.7528 116.9911 117.2258 117.4405 117.4911 117.6252 117.7380 117.9079 118.4931 118.6104 118.7836 119.2101 119.4620 119.9451 120.4226 120.6030 120.7662 121.2331 121.3272 121.5436 121.7632 121.9279 122.1696 123.2231 123.8412 124.3382 124.3897 124.6920 124.9844 125.5558 125.8482 126.2139 126.4872 126.7519 126.8604 127.1393 127.4070 127.5886 128.1690 128.8101 128.9134 129.6900 129.9879 130.5838 130.8888 131.1971 131.3752 131.5976 132.1500 132.2681 132.4924 132.9516 133.1738 134.1412 134.6722 135.2703 135.4619 135.7677 136.6075 136.7356 136.8349 137.0220 137.0446 137.1988 137.3898 137.6662 138.1529 138.4888 138.7129 139.2056 139.3087 139.8389 140.1266 140.5204 141.1196 141.2220 141.6995 141.8038 142.2072 142.6011 142.6776 143.0955 143.1396 143.5545 143.7348 143.8421 144.1165 144.1860 144.4565 144.8914 145.1358 145.3269 145.4806 145.9261 146.1090 146.3368 146.3998 146.5287 146.9174 147.0198 147.5933 147.6689 147.8898 147.9427 148.1816 148.3715 148.5474 148.5714 148.8228 149.1259 149.4911 149.7908 149.9671 150.0026 150.3212 150.6084 151.1156 151.3019 151.4743 151.8936 152.0608 152.2107 152.4702 152.5153 152.7093 153.0432 153.2800 153.6965 153.8431 153.9309 154.0823 154.6165 154.8798 155.2761 155.4831 155.7456 156.3425 156.4710 156.8484 157.3675 157.6200 158.2479 158.5145 158.8322 159.2619 159.4508 160.0021 160.3093 160.5053 161.5254 162.6995 162.8927 164.3450 164.5079 165.1777 166.7432 167.1284 168.3535 169.1131 169.6699 169.8715 170.4257 171.9508 172.6064 176.0737 176.6219 177.1060 177.8253 178.1911 179.1891 180.6539 181.5165 182.7294 183.1440 183.6078 185.1601 185.8512 186.5386 187.8391 188.6852 189.4240 190.0689 191.2828 191.7393 192.1281 195.2282 195.4035 196.2337 197.0660 198.1402 200.0385 200.3555 201.4485 203.4918 222.8793 224.1502 224.9436 227.9996 229.0972 230.4252 233.0007 238.9093 296.3453 299.1154 313.1586 468.7523 615.0280 633.2775 640.5832 641.6575 641.9723 642.1816 642.5361 646.6002 647.3085 648.1376 710.6961 903.2877 1195.2897 1199.1530 1201.6324 1202.0890 1206.6331 -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 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.080187 0.928635 -0.369992 -0.557025 -0.337879 -0.345681 -0.624539 -0.083406 -0.033657 -0.044696 0.333569 -0.253527 -0.274344 -0.012092 0.199295 -0.267197 -0.124255 -0.104926 0.087644 0.100612 0.088372 0.108978 0.085196 0.097932 0.084950 0.085617 0.103772 0.095318 0.112318 0.111393 0.128086 0.135903 0.127424 0.124959 0.127753 0.130098 0.115577 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 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 17.0802 14.0714 8.3700 8.5570 8.3379 8.3457 8.6245 7.0834 6.0337 6.0447 5.6664 6.2535 6.2743 6.0121 5.8007 6.2672 6.1243 6.1049 0.9124 0.8994 0.9116 0.8910 0.9148 0.9021 0.9150 0.9144 0.8962 0.9047 0.8877 0.8886 0.8719 0.8641 0.8726 0.8750 0.8722 0.8699 0.8844 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0802 0.9286 -0.3700 -0.5570 -0.3379 -0.3457 -0.6245 -0.0834 -0.0337 -0.0447 0.3336 -0.2535 -0.2743 -0.0121 0.1993 -0.2672 -0.1243 -0.1049 0.0876 0.1006 0.0884 0.1090 0.0852 0.0979 0.0850 0.0856 0.1038 0.0953 0.1123 0.1114 0.1281 0.1359 0.1274 0.1250 0.1278 0.1301 0.1156 1.2504 5.5871 2.0552 1.9305 2.1007 2.1089 1.9629 3.1811 3.8687 3.8948 4.1264 3.9190 3.9169 3.9719 3.7538 3.9876 3.8364 3.8197 1.0169 0.9982 1.0205 0.9973 1.0087 1.0058 1.0045 0.9977 1.0065 1.0079 0.9907 1.0136 1.0010 0.9904 0.9841 0.9902 0.9944 0.9881 0.9971 1.2504 5.5871 2.0552 1.9305 2.1007 2.1089 1.9629 3.1811 3.8687 3.8948 4.1264 3.9190 3.9169 3.9719 3.7538 3.9876 3.8364 3.8197 1.0169 0.9982 1.0205 0.9973 1.0087 1.0058 1.0045 0.9977 1.0065 1.0079 0.9907 1.0136 1.0010 0.9904 0.9841 0.9902 0.9944 0.9881 0.9971 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0933 1.0445 1.2259 1.2561 1.8989 0.8723 1.7765 0.8582 0.8468 0.8792 0.8949 1.3718 0.9424 0.9916 0.9888 0.9370 0.9779 0.9911 0.9044 0.9906 0.9935 0.9907 0.9847 0.9945 0.9945 1.8388 0.9762 0.9762 0.9917 0.9747 0.9765 0.9772 0.9730 0.9796 0.9754 0.9750 0 13 1 2 1 4 1 5 1 6 2 14 3 10 4 16 5 17 7 8 7 9 7 10 8 11 8 18 8 19 9 12 9 20 9 21 10 13 11 22 11 23 11 24 12 25 12 26 12 27 13 14 14 15 15 28 15 29 15 30 16 31 16 32 16 33 17 34 17 35 17 36 -0.020568127 -1625.194753680483 -14.25074 15.25027 0.99952 9.22503 -7.98902 1.23600 -12.40019 11.12523 -1.27495 2.03771 5.17945