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 34 35 36 37 S S P O O O O O O 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 1 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 311.20716099999987 AuxInfo=1/0/N:17,16,18,19,15,14,11,10,13,12,9,8,6,7,5,4,3,2,1/E:(3,4)(13,14)/CRV:9.3,10.3,11.1,12.1,17.4,18.1/rA:38nSS1P4OOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.1894,.1826,-1.1108;-1.5095,-1.2556,1.4893;-1.6158,-.4121,-.2364;-.2723,2.2551,1.1298;2.5731,-1.8371,.7615;-2.2147,-1.2853,-1.4385;-2.5214,.8951,-.3539;1.7503,2.9897,.5058;3.3686,-1.5166,-1.3056;1.2115,.648,.3397;2.6711,.3762,.002;.9485,2.1029,.6618;2.9128,-1.0868,-.2737;-.7796,3.582,1.3707;2.6384,-3.2705,.6425;-1.214,4.2621,.0946;1.4123,-3.8222,-.044;-1.7782,-2.6328,-1.6526;-3.6907,1.0739,.4586;.8862,.0329,1.1833;2.9956,.9552,-.8616;3.2865,.6791,.8535;-1.6286,3.4264,2.0329;-.0372,4.1717,1.9092;3.5556,-3.566,.1329;2.6989,-3.6251,1.6692;-1.6667,5.2212,.347;-1.9599,3.6739,-.4386;-.3793,4.458,-.5773;1.3493,-3.5126,-1.0865;.5012,-3.5096,.4667;1.453,-4.9115,-.0225;-.7234,-2.6657,-1.9253;-2.3704,-3.0233,-2.4751;-1.9441,-3.245,-.7671;-4.4302,.2985,.2628;-4.1041,2.0406,.1867;-3.4357,1.0751,1.5169; 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 1146 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 888 ENuc 2178.1135657962 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 4.628e-05 Time for diagonalization 0.244 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.104 sec Total time needed 0.354 sec 16 16 15 8 8 8 8 8 8 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 1 311.20716099999987 AuxInfo=1/0/N:17,16,18,19,15,14,11,10,13,12,9,8,6,7,5,4,3,2,1/E:(3,4)(13,14)/CRV:9.3,10.3,11.1,12.1,17.4,18.1/rA:38nSS1P4OOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.1894,.1826,-1.1108;-1.5095,-1.2556,1.4893;-1.6158,-.4121,-.2364;-.2723,2.2551,1.1298;2.5731,-1.8371,.7615;-2.2147,-1.2853,-1.4385;-2.5214,.8951,-.3539;1.7503,2.9897,.5058;3.3686,-1.5166,-1.3056;1.2115,.648,.3397;2.6711,.3762,.002;.9485,2.1029,.6618;2.9128,-1.0868,-.2737;-.7796,3.582,1.3707;2.6384,-3.2705,.6425;-1.214,4.2621,.0946;1.4123,-3.8222,-.044;-1.7782,-2.6328,-1.6526;-3.6907,1.0739,.4586;.8862,.0329,1.1833;2.9956,.9552,-.8616;3.2865,.6791,.8535;-1.6286,3.4264,2.0329;-.0372,4.1717,1.9092;3.5555,-3.566,.1329;2.6989,-3.6251,1.6692;-1.6667,5.2212,.347;-1.9599,3.6739,-.4386;-.3793,4.458,-.5773;1.3493,-3.5126,-1.0865;.5012,-3.5096,.4667;1.453,-4.9115,-.0225;-.7234,-2.6657,-1.9253;-2.3704,-3.0233,-2.4751;-1.9441,-3.245,-.7671;-4.4302,.2985,.2628;-4.1041,2.0406,.1867;-3.4357,1.0751,1.5169; 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" 311.20716099999987 AuxInfo=1/0/N:17,16,18,19,15,14,11,10,13,12,9,8,6,7,5,4,3,2,1/E:(3,4)(13,14)/CRV:9.3,10.3,11.1,12.1,17.4,18.1/rA:38nSS1P4OOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.1894,.1826,-1.1108;-1.5095,-1.2556,1.4893;-1.6158,-.4121,-.2364;-.2723,2.2551,1.1298;2.5731,-1.8371,.7615;-2.2147,-1.2853,-1.4385;-2.5214,.8951,-.3539;1.7503,2.9897,.5058;3.3686,-1.5166,-1.3056;1.2115,.648,.3397;2.6711,.3762,.002;.9485,2.1029,.6618;2.9128,-1.0868,-.2737;-.7796,3.582,1.3707;2.6384,-3.2705,.6425;-1.214,4.2621,.0946;1.4123,-3.8222,-.044;-1.7782,-2.6328,-1.6526;-3.6907,1.0739,.4586;.8862,.0329,1.1833;2.9956,.9552,-.8616;3.2865,.6791,.8535;-1.6286,3.4264,2.0329;-.0372,4.1717,1.9092;3.5556,-3.566,.1329;2.6989,-3.6251,1.6692;-1.6667,5.2212,.347;-1.9599,3.6739,-.4386;-.3793,4.458,-.5773;1.3493,-3.5126,-1.0865;.5012,-3.5096,.4667;1.453,-4.9115,-.0225;-.7234,-2.6657,-1.9253;-2.3704,-3.0233,-2.4751;-1.9441,-3.245,-.7671;-4.4302,.2985,.2628;-4.1041,2.0406,.1867;-3.4357,1.0751,1.5169; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 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 2263 GEPOL Volume 2245.8163 GEPOL Surface-area 1238.1965 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1981.84770736 2178.11356580 -4159.96127315 -7062.84867605 2902.88740290 -0.03653879 -3958.05839028 1976.21068292 2.00285244 86.999997697660 86.999997697660 173.999995395319 -133.548502475988 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2421.0900 -2419.5518 -2103.2486 -524.8764 -524.8037 -524.5917 -524.5493 -523.4387 -523.2920 -283.7126 -283.5798 -281.4906 -281.1289 -281.0661 -281.0018 -280.9877 -280.2969 -279.2534 -279.2167 -219.6386 -218.1368 -184.5244 -163.9452 -163.8652 -163.7188 -162.4444 -162.2900 -162.2844 -134.2579 -134.2490 -134.2153 -33.8985 -33.7460 -32.8049 -31.6791 -31.4269 -31.2600 -26.4296 -24.6452 -24.3492 -23.9663 -22.8913 -22.4689 -22.0602 -21.8398 -20.9919 -20.2265 -18.5005 -18.1690 -17.9701 -17.4825 -17.0590 -17.0474 -16.6892 -16.4522 -16.2778 -15.9340 -15.8238 -15.7831 -15.3464 -15.0824 -15.0298 -14.8910 -14.5551 -14.2725 -13.8948 -13.7325 -13.4502 -13.3408 -13.1153 -12.9732 -12.7647 -12.5903 -12.2753 -12.2191 -11.8550 -11.8166 -11.7608 -11.5178 -11.2075 -11.1606 -11.0338 -10.9506 -10.6044 -9.9777 -9.4790 -9.2980 1.2072 1.9423 2.1698 2.7783 2.9654 3.2244 3.6588 3.7208 3.7916 4.1735 4.2977 4.4573 4.6022 4.6919 4.8184 4.9837 5.1358 5.2801 5.3647 5.4583 5.5319 5.6215 5.6622 5.8277 5.8509 5.9209 6.1406 6.2780 6.3453 6.4324 6.8331 6.8757 7.1093 7.1496 7.4063 7.6505 7.7178 7.8457 7.8721 8.1544 8.2513 8.2894 8.5295 8.7212 8.7890 8.9602 9.0339 9.1765 9.3299 9.6117 9.7251 9.9132 10.1533 10.3555 10.4048 10.5353 10.8284 10.8779 11.1096 11.3214 11.3476 11.4208 11.4736 11.7356 11.9888 12.1191 12.1869 12.4289 12.4883 12.7015 12.8947 13.0913 13.2227 13.2511 13.3452 13.4620 13.5053 13.5873 13.7436 13.7553 13.9333 13.9911 14.1561 14.2893 14.3103 14.4000 14.5694 14.6197 14.7433 14.8610 15.0680 15.1094 15.1861 15.2673 15.4175 15.4751 15.5619 15.7814 15.9582 15.9880 16.1806 16.2883 16.4868 16.5862 16.6370 16.7291 17.0997 17.1241 17.2049 17.2782 17.5467 17.7363 17.8809 18.0436 18.3053 18.4671 18.6222 18.7019 18.9390 18.9857 19.3777 19.5596 19.5900 19.8032 19.9232 20.2138 20.4425 20.6629 20.7290 21.0738 21.2479 21.3503 21.7788 22.0212 22.3666 22.5449 22.7591 22.8592 23.2982 23.3801 23.5176 23.6894 23.9626 24.1307 24.3330 24.4924 24.5591 24.6677 25.0343 25.1549 25.2430 25.3850 25.5616 25.7122 25.8726 26.1384 26.3798 26.5224 26.6918 26.7273 27.0173 27.1811 27.4340 27.5298 27.7536 27.9441 28.1874 28.2374 28.4483 28.4985 28.8235 29.1357 29.2974 29.5197 29.6203 29.8647 29.9208 30.0715 30.2767 30.4097 30.5809 30.8090 30.8315 31.0620 31.2224 31.3782 31.6164 31.7518 31.9223 31.9353 32.3139 32.4135 32.6020 32.6148 32.8171 33.1049 33.2518 33.3777 33.5533 33.6391 33.8482 33.9892 34.0506 34.1839 34.4723 34.5459 34.8515 35.0802 35.1440 35.5405 35.5664 35.7075 35.9487 36.0797 36.2636 36.4408 36.9377 37.0947 37.2849 37.7671 37.9273 38.1459 38.4376 38.5170 38.8954 39.1488 39.2861 39.6983 39.9339 40.1590 40.3808 40.4579 40.6910 40.8709 41.0337 41.0864 41.2274 41.4492 41.5652 41.6064 41.7624 41.9431 42.0377 42.1444 42.3466 42.4838 42.5620 42.6873 42.9356 43.0472 43.1446 43.2353 43.5133 43.6905 43.8137 43.9304 44.0846 44.1759 44.3454 44.4273 44.4983 44.7453 44.8575 44.9865 45.0765 45.2505 45.5566 45.6495 45.8136 46.1271 46.2627 46.2973 46.4290 46.6787 46.9211 47.0221 47.1755 47.2633 47.4904 47.5829 47.8504 48.1041 48.2081 48.3959 48.7746 49.0151 49.2106 49.2698 49.6770 49.7826 50.0967 50.3423 50.7693 50.8463 51.0155 51.4065 51.4975 52.0210 52.2741 52.3843 52.8660 53.0593 53.2826 53.9870 54.1588 54.4677 54.7993 55.0405 55.1865 55.5869 55.8272 55.8959 55.9474 56.2731 56.4798 56.8434 57.0780 57.4399 57.6852 57.7739 57.8178 58.1211 58.4517 58.7386 59.1001 59.2859 59.6032 59.9219 60.0499 60.1367 60.5703 60.6713 60.8267 61.0422 61.4254 61.8591 62.5450 62.6822 62.8890 63.1520 63.3763 63.7550 64.0628 64.3243 64.5512 64.5872 65.0110 65.3062 65.6037 65.8607 65.9436 66.6467 66.7583 67.0824 67.5274 67.5564 67.7083 67.7765 69.3185 69.8202 69.9624 70.2338 70.6455 70.8192 71.3252 71.4805 71.6090 71.7022 72.2119 72.4031 72.5120 72.8111 72.9024 73.1297 73.4115 73.4690 73.7558 73.9351 74.0672 74.3542 74.8567 74.8857 75.4335 75.8102 76.0550 76.4882 76.6229 76.8142 77.0321 77.4547 77.7072 78.0808 78.0925 78.4567 78.6213 78.6392 79.0451 79.3369 79.5021 79.6680 79.7558 80.0570 80.1917 80.4410 80.6520 80.8693 80.9770 81.0607 81.3326 81.3914 81.6239 81.9170 82.1059 82.3495 82.4839 82.5479 82.7914 83.0412 83.1947 83.6201 83.7218 83.9316 84.3163 84.3655 84.6410 84.7053 84.8850 85.1716 85.2180 85.3833 85.5003 85.7987 85.8327 86.3342 86.3741 86.6923 86.8041 86.8635 86.9866 87.2939 87.3865 87.5717 87.6708 87.8487 88.0461 88.1133 88.4963 88.7174 88.9391 89.1097 89.3297 89.3892 89.4705 89.8571 90.0260 90.1539 90.2560 90.3342 90.4439 90.9660 91.3734 91.9641 92.1613 92.3432 92.5315 92.9380 93.0259 93.1266 93.2131 93.2227 93.3964 93.7138 93.8627 94.1110 94.1583 94.5928 94.9766 95.0549 95.2579 95.4148 96.1686 96.5085 96.9382 97.1336 97.2273 97.5051 97.6557 97.7916 98.1008 98.2110 98.4177 98.4298 98.7858 98.9335 99.3449 99.5770 99.9082 100.0580 100.3756 100.6390 100.8799 100.8900 101.0062 101.1890 101.2515 101.5197 101.6654 101.8318 101.9512 102.3144 102.5738 102.7611 103.0155 103.0775 103.3027 103.4139 104.1305 104.3876 104.7716 104.8506 105.2675 105.5969 106.1308 106.2848 106.5216 106.7026 106.9631 107.0972 107.1780 107.2317 107.6475 107.6793 107.9519 108.0522 108.2556 108.6484 108.8555 109.3551 109.5047 109.8926 110.0229 110.2899 110.7147 111.1696 111.3208 111.4166 111.8305 112.0240 112.0759 112.3317 112.4601 112.8413 112.8914 113.2269 113.4958 113.5746 113.7016 113.8640 113.9586 114.1751 114.3729 114.4774 114.8891 114.9295 115.1817 115.3429 115.6048 115.7147 116.3196 116.5489 116.6616 117.1567 117.3065 117.5045 117.6855 118.1368 118.4255 118.7205 118.7637 118.8938 119.1034 119.5661 119.8732 119.9805 120.3402 120.8029 120.9958 121.3572 121.5511 121.8225 122.2169 122.7198 123.2266 123.3889 123.8127 124.5353 124.7822 125.3763 125.4477 125.7490 125.8350 126.2796 126.5889 126.8217 127.0534 127.1049 127.4269 127.5620 127.9321 128.4741 129.0095 129.0972 130.4405 130.6813 131.5581 132.0778 132.8464 132.9336 133.1892 133.7769 134.2547 134.5755 134.6600 134.9682 135.2129 135.4854 136.1402 136.3194 136.8583 137.0809 137.5262 137.6662 137.7107 138.0185 138.0621 138.2035 138.5457 138.9604 139.2225 139.3637 139.5676 139.7305 140.1383 140.5296 141.0261 142.2691 142.4658 142.5475 142.8080 142.9927 143.5509 143.8220 144.3658 144.6721 144.7733 144.9981 145.1585 145.5412 146.1385 146.4721 146.8942 147.2583 147.4763 147.8061 147.8527 147.8997 148.1937 148.2348 148.5011 148.7495 148.8631 148.9419 149.2869 149.6531 150.2662 150.4377 150.5872 150.7552 150.8666 151.3248 151.8992 151.9854 152.1349 152.6070 152.9484 153.1117 153.2623 153.5893 153.8821 153.9522 154.0366 154.5199 154.7198 154.8950 155.0889 155.4575 155.6175 155.7899 156.0181 156.6000 156.8815 157.1722 157.5483 157.7492 158.8143 159.2921 159.6146 161.0717 161.4493 161.8691 162.3238 163.0436 163.6464 163.9839 166.0102 166.4846 167.2994 168.9447 169.3147 169.4588 170.4324 171.2891 171.4367 173.0511 173.3919 173.6919 173.8570 174.2516 176.3268 176.5851 179.0821 179.1214 179.5182 180.3539 180.5111 182.3171 183.0240 183.8915 184.5979 185.0918 185.4841 185.9035 186.2133 187.1317 187.3860 187.4543 187.6854 188.3003 189.2595 189.3983 189.6617 190.4144 190.7416 190.8532 191.0367 191.5043 191.9448 192.5191 193.2138 193.4438 194.9129 195.0538 195.3533 197.0429 197.3878 197.8309 198.2900 199.8051 201.0406 203.5127 204.1861 206.4154 206.9465 211.1530 219.4778 230.7323 247.2487 248.2948 249.4059 256.3056 258.7862 262.2069 432.1766 521.0259 533.7046 627.6346 637.1816 637.5766 638.4279 641.2313 642.0968 642.5133 643.2558 646.8735 647.1801 1197.7168 1198.1480 1200.8852 1201.3844 1209.0697 1209.3479 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 S S P O O O O O O 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 -0.157272 -0.435601 0.683360 -0.279908 -0.277097 -0.351480 -0.349945 -0.460703 -0.469636 0.048203 -0.118248 0.387496 0.380687 0.016355 0.040188 -0.256841 -0.259576 -0.108321 -0.130605 0.126712 0.107180 0.131998 0.114300 0.109473 0.094962 0.110369 0.104568 0.085173 0.094868 0.090640 0.074728 0.106574 0.107836 0.135127 0.115214 0.143616 0.129034 0.116572 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 S S P O O O O O O 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 16.1573 16.4356 14.3166 8.2799 8.2771 8.3515 8.3499 8.4607 8.4696 5.9518 6.1182 5.6125 5.6193 5.9836 5.9598 6.2568 6.2596 6.1083 6.1306 0.8733 0.8928 0.8680 0.8857 0.8905 0.9050 0.8896 0.8954 0.9148 0.9051 0.9094 0.9253 0.8934 0.8922 0.8649 0.8848 0.8564 0.8710 0.8834 16.0000 16.0000 15.0000 8.0000 8.0000 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 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 -0.1573 -0.4356 0.6834 -0.2799 -0.2771 -0.3515 -0.3499 -0.4607 -0.4696 0.0482 -0.1182 0.3875 0.3807 0.0164 0.0402 -0.2568 -0.2596 -0.1083 -0.1306 0.1267 0.1072 0.1320 0.1143 0.1095 0.0950 0.1104 0.1046 0.0852 0.0949 0.0906 0.0747 0.1066 0.1078 0.1351 0.1152 0.1436 0.1290 0.1166 2.3109 2.0154 5.3821 2.1446 2.1234 2.0950 2.0896 2.0380 2.0155 3.8094 3.8822 4.2027 4.1858 3.8296 3.8351 3.9199 3.9187 3.8541 3.8335 1.0676 1.0333 1.0147 0.9947 1.0078 1.0113 0.9957 1.0068 1.0065 1.0114 1.0070 1.0165 1.0126 0.9884 0.9941 0.9972 0.9910 0.9868 0.9968 2.3109 2.0154 5.3821 2.1446 2.1234 2.0950 2.0896 2.0380 2.0155 3.8094 3.8822 4.2027 4.1858 3.8296 3.8351 3.9199 3.9187 3.8541 3.8335 1.0676 1.0333 1.0147 0.9947 1.0078 1.0113 0.9957 1.0068 1.0065 1.0114 1.0070 1.0165 1.0126 0.9884 0.9941 0.9972 0.9910 0.9868 0.9968 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1098 0.9321 1.7956 1.1673 1.1901 1.2466 0.8363 1.2101 0.8554 0.8706 0.8533 1.8856 1.9061 0.9440 0.9572 0.9480 0.9635 0.9933 0.9656 0.9540 0.9842 0.9897 0.9562 0.9967 0.9807 0.9842 0.9878 0.9907 0.9892 0.9829 0.9865 0.9737 0.9778 0.9809 0.9756 0.9760 0.9770 0 2 0 9 1 2 2 5 2 6 3 11 3 13 4 12 4 14 5 17 6 18 7 11 8 12 9 10 9 11 9 19 10 12 10 20 10 21 13 15 13 22 13 23 14 16 14 24 14 25 15 26 15 27 15 28 16 29 16 30 16 31 17 32 17 33 17 34 18 35 18 36 18 37 -0.021999081 -1981.869706437154 -3.88876 2.05101 -1.83775 -0.94627 0.59509 -0.35118 1.66582 -0.70401 0.96181 2.10374 5.34729