Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 S S O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 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 5 5 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.6476,-1.0954,-1.1123;3.5372,-1.2482,1.6395;.0721,-2.005,-1.3263;1.164,-.1555,-.631;-2.9758,.9795,.3758;-4.9699,.0698,-.4229;3.3642,.1369,-3.2063;-1.6354,.7876,.2915;-1.2399,-.2738,-.4834;-.7709,1.7529,1.0403;2.4799,-.6865,-.8819;-3.6395,.0854,-.314;.0358,-.8796,-.8413;3.4351,-.2983,.2093;-.5279,3.0383,.2508;-5.8266,.9707,.3253;4.2218,.8109,.2939;-6.0594,.5356,1.7621;4.9155,.8941,1.5303;2.9872,-.2268,-2.1836;4.6402,-.1532,2.3536;-1.2846,1.9983,1.9715;.1746,1.2945,1.332;2.4,-1.7748,-.9502;1.115,.8249,-.4038;.0802,3.7323,.8312;-1.4686,3.5353,.0132;-.0088,2.8475,-.6901;-5.4095,-.7136,-.8791;-5.392,1.9694,.2953;-6.7737,1.022,-.2109;4.3048,1.5478,-.4938;-6.7222,1.2423,2.2634;-6.5261,-.4492,1.8074;-5.1261,.4984,2.3243;5.5916,1.6954,1.791;5.0327,-.3435,3.3415; 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 1209 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 897 ENuc 1874.8995348166 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 3.361e-05 Time for diagonalization 0.334 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.179 sec Total time needed 0.517 sec 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.6476,-1.0954,-1.1123;3.5372,-1.2482,1.6395;.0721,-2.005,-1.3263;1.164,-.1555,-.631;-2.9758,.9795,.3758;-4.9699,.0698,-.4229;3.3642,.1369,-3.2063;-1.6354,.7876,.2915;-1.2399,-.2738,-.4834;-.7709,1.7529,1.0403;2.4799,-.6865,-.8819;-3.6395,.0854,-.314;.0358,-.8796,-.8413;3.4351,-.2983,.2093;-.5279,3.0383,.2508;-5.8266,.9707,.3253;4.2218,.8109,.2939;-6.0594,.5356,1.7621;4.9155,.8941,1.5303;2.9872,-.2268,-2.1836;4.6402,-.1532,2.3536;-1.2846,1.9983,1.9715;.1746,1.2945,1.332;2.4,-1.7748,-.9502;1.115,.8249,-.4038;.0802,3.7323,.8312;-1.4686,3.5353,.0132;-.0088,2.8475,-.6901;-5.4095,-.7136,-.8791;-5.392,1.9694,.2953;-6.7737,1.022,-.2109;4.3048,1.5478,-.4938;-6.7222,1.2423,2.2634;-6.5261,-.4492,1.8074;-5.1261,.4984,2.3243;5.5916,1.6954,1.791;5.0327,-.3435,3.3415; 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" 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.6476,-1.0954,-1.1123;3.5372,-1.2482,1.6395;.0721,-2.005,-1.3263;1.164,-.1555,-.631;-2.9758,.9795,.3758;-4.9699,.0698,-.4229;3.3642,.1369,-3.2063;-1.6354,.7876,.2915;-1.2399,-.2738,-.4834;-.7709,1.7529,1.0403;2.4799,-.6865,-.8819;-3.6395,.0854,-.314;.0358,-.8796,-.8413;3.4351,-.2983,.2093;-.5279,3.0383,.2508;-5.8266,.9707,.3253;4.2218,.8109,.2939;-6.0594,.5356,1.7621;4.9155,.8941,1.5303;2.9872,-.2268,-2.1836;4.6402,-.1532,2.3536;-1.2846,1.9983,1.9715;.1746,1.2945,1.332;2.4,-1.7748,-.9502;1.115,.8249,-.4038;.0802,3.7323,.8312;-1.4686,3.5353,.0132;-.0088,2.8475,-.6901;-5.4095,-.7136,-.8791;-5.392,1.9694,.2953;-6.7737,1.022,-.2109;4.3048,1.5478,-.4938;-6.7222,1.2423,2.2634;-6.5261,-.4492,1.8074;-5.1261,.4984,2.3243;5.5916,1.6954,1.791;5.0327,-.3435,3.3415; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2112 GEPOL Volume 2381.2267 GEPOL Surface-area 1297.4413 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1633.85698726 1874.89953482 -3508.75652207 -5963.62410841 2454.86758634 -0.03765801 -3262.72153959 1628.86455234 2.00306498 84.000093653212 84.000093653212 168.000187306423 -119.648425080171 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2421.4421 -2421.2574 -522.7200 -393.5639 -393.2479 -392.8102 -392.1240 -283.0464 -282.5945 -282.4450 -281.1828 -281.1283 -280.9787 -280.5563 -280.4828 -280.4186 -280.0192 -279.8976 -279.7444 -279.3215 -279.1732 -219.9484 -219.7769 -164.2479 -164.1303 -164.0995 -164.0887 -163.9739 -163.8942 -32.0228 -30.3564 -29.3158 -28.4787 -28.2120 -27.5887 -25.2990 -24.9863 -24.5300 -23.7935 -23.4014 -22.6781 -22.2731 -20.8104 -20.4469 -19.6068 -19.4452 -18.7639 -18.5508 -18.1949 -17.5388 -17.2534 -17.1588 -16.3134 -15.8914 -15.3920 -15.2082 -14.7989 -14.6710 -14.6362 -14.3236 -14.1785 -13.9409 -13.7031 -13.5599 -13.5202 -13.3823 -13.2022 -13.0463 -12.7754 -12.6364 -12.3716 -12.1372 -12.0922 -12.0444 -11.9324 -11.7384 -10.9923 -10.7212 -10.3497 -10.0702 -9.8533 -9.5165 -9.0750 -7.9518 0.7789 1.1492 2.2077 2.3387 2.6874 2.8962 3.0375 3.1516 3.3297 3.5474 3.8838 4.0276 4.3249 4.3882 4.4068 4.5479 4.5600 4.8479 4.9302 5.0050 5.1653 5.2833 5.5610 5.6856 5.7389 5.8016 6.0120 6.1092 6.2386 6.2579 6.3535 6.7584 6.8738 7.0824 7.2612 7.3475 7.3659 7.5998 7.7154 7.8773 7.9415 8.1330 8.2578 8.3624 8.4484 8.6732 8.7311 8.7588 8.8386 8.9671 9.0399 9.3601 9.4825 9.6767 9.7489 9.8163 9.9775 10.1251 10.1710 10.2204 10.4734 10.6306 10.9322 11.0451 11.1023 11.3004 11.4570 11.7007 11.7370 11.7487 11.9280 12.1568 12.2551 12.3371 12.3974 12.4829 12.6781 12.8671 12.9432 13.1353 13.1935 13.3812 13.4264 13.6019 13.6223 13.7343 13.8023 13.8551 13.9664 14.0262 14.0968 14.2167 14.3963 14.4157 14.5217 14.6674 14.7733 14.9437 14.9937 15.2710 15.2797 15.3184 15.5400 15.6554 15.8201 15.9478 16.1034 16.1711 16.3146 16.4415 16.5853 16.9047 16.9597 17.0386 17.1670 17.2561 17.4138 17.5901 17.8222 18.0523 18.1153 18.2509 18.4890 18.5336 18.7398 18.8518 18.9416 19.1183 19.2488 19.3910 19.5415 19.6079 19.8499 19.9903 20.1706 20.2706 20.5270 20.7282 20.9045 20.9836 21.2585 21.4084 21.6384 21.7351 21.9844 22.2064 22.3791 22.4916 22.7270 22.8830 23.0977 23.2290 23.4721 23.6447 23.9987 24.0670 24.4092 24.5337 24.6778 24.8130 24.9622 25.2749 25.3839 25.5241 25.7798 26.0276 26.2924 26.3434 26.5792 26.7944 26.8734 27.2486 27.2613 27.5239 27.7001 27.8233 27.9722 28.0763 28.2263 28.4038 28.5247 28.5363 28.8336 28.8483 28.9865 29.1463 29.2734 29.7498 29.9320 30.1110 30.3032 30.3645 30.4986 30.6938 30.7777 30.9698 31.1989 31.2370 31.5883 31.8278 31.9210 32.2279 32.6382 32.7392 32.8527 32.9497 33.2497 33.4557 33.6137 33.7318 33.9914 34.1395 34.3332 34.6236 34.7915 34.8657 34.9327 35.1848 35.3152 35.4046 35.4421 35.7457 35.9022 36.0555 36.3863 36.4781 36.7872 36.8480 36.9218 37.0321 37.3509 37.5151 37.7358 37.9933 38.2063 38.5460 38.6875 38.8927 38.9990 39.3336 39.3919 39.5077 39.8437 40.0404 40.2922 40.4410 40.5123 40.6618 40.8934 40.9486 41.1569 41.2567 41.3594 41.6948 41.7302 41.9104 42.0376 42.1515 42.2865 42.4341 42.4953 42.8394 42.9183 43.0335 43.1236 43.2678 43.4610 43.5988 43.6393 43.8318 44.0859 44.2884 44.3744 44.4669 44.4835 44.6587 44.8005 44.8711 45.1096 45.1768 45.4980 45.6119 45.7385 45.9380 46.1694 46.2209 46.3056 46.3910 46.5920 46.7230 47.1004 47.3387 47.5138 47.8155 48.2192 48.4635 48.6862 48.7578 48.8201 49.2090 49.4201 49.7267 49.9298 50.0736 50.2151 50.5631 50.7838 50.9764 51.2639 51.3496 51.5734 51.7383 52.0823 52.2241 52.3831 52.4523 52.6096 52.8966 53.3951 53.4460 53.8005 53.8807 54.0231 54.3692 54.8803 54.9806 55.1851 55.2875 55.5387 55.8670 56.2199 56.9035 56.9546 57.0964 57.2219 57.7961 58.0560 58.3567 58.5772 59.1427 59.2305 59.5548 59.6589 59.7755 60.1758 60.3034 60.4417 60.7934 61.0014 61.1089 61.3519 61.6632 62.0167 62.6067 62.7723 63.0102 63.3865 63.5880 64.3077 64.4639 64.6671 64.7700 65.2679 65.3969 66.0215 66.5257 66.6665 67.0192 67.2636 67.4007 67.8172 68.5485 68.7635 69.2994 69.5512 69.8478 70.1011 70.5320 70.6178 71.2289 71.3637 71.7113 71.8082 72.1157 72.2353 72.5092 72.5936 72.9503 73.1734 73.3397 73.5693 73.7723 74.0193 74.1856 74.3404 74.4513 74.6666 74.7467 74.8633 75.2895 75.5021 75.7876 75.9328 76.0342 76.3825 76.5652 76.9383 77.3947 77.9264 78.0952 78.3509 78.4331 78.9018 79.1148 79.2096 79.3598 79.6469 79.8418 80.0314 80.1603 80.5297 80.7477 80.8483 81.0821 81.2077 81.4371 81.5902 81.8619 82.1451 82.2651 82.3082 82.5304 82.6316 82.8076 82.8493 83.0948 83.4588 83.5833 83.6387 83.9852 84.0696 84.4968 84.6558 84.8168 84.9298 85.1794 85.4441 85.6272 85.7786 85.9806 86.1622 86.3046 86.4697 86.6190 86.7790 86.8379 86.9694 87.2183 87.4609 87.5724 87.6177 87.6718 87.7710 88.1682 88.2773 88.4231 88.5276 88.5756 88.6810 88.8626 89.0118 89.2800 89.3241 89.4254 89.4955 89.7976 90.0080 90.1596 90.2838 90.4033 90.4495 90.6210 90.7866 90.8668 91.1343 91.2990 91.5637 91.7031 91.7616 92.0106 92.0885 92.2531 92.6404 92.8040 92.9834 93.0830 93.3305 93.6381 93.8402 94.0591 94.2649 94.4268 94.7338 94.8855 94.9828 95.3275 95.4057 95.6266 95.8355 96.0541 96.3861 96.5837 96.7217 96.9239 97.1662 97.4910 97.8235 97.8794 97.9812 98.2013 98.2605 98.4380 98.5472 98.8459 98.9655 99.0769 99.3432 99.5777 99.8757 99.9162 100.3538 100.5101 100.8595 101.0923 101.2514 101.4873 101.7264 101.9937 102.0619 102.2203 102.3603 102.5976 102.7999 102.9440 103.2495 103.3751 103.4959 103.9305 104.3066 104.4731 104.6411 104.9721 105.0798 105.4762 105.6667 105.8506 106.1731 106.2531 106.3756 106.5739 106.7935 106.9544 107.3203 107.5198 107.7501 107.9570 108.1330 108.3330 108.5052 108.6167 108.9779 109.0221 109.2195 109.3017 109.6552 110.0515 110.1680 110.4112 110.4692 110.5829 110.7387 111.0056 111.3771 111.4316 111.6933 111.7273 111.9986 112.0571 112.4092 112.6147 112.7865 113.1134 113.2817 113.3950 113.4930 113.9364 113.9905 114.1882 114.2219 114.5857 114.7503 114.9603 115.0099 115.2402 115.5951 115.8014 116.0008 116.4693 116.6877 116.7584 117.0973 117.2599 117.5510 118.0265 118.4017 118.4705 118.6597 118.8047 119.1797 119.4290 119.5444 119.8900 119.9484 120.0076 120.3037 120.7487 121.1416 121.5105 121.6724 121.9971 122.0858 122.3753 122.6771 123.0394 123.2025 123.6307 123.8929 124.1861 124.5785 124.9910 125.3272 125.8332 125.9962 126.3574 126.8161 127.1464 127.2215 127.2781 127.4162 127.8401 128.3783 128.8150 128.9558 129.3428 129.5064 129.8614 130.0783 130.5241 130.7646 130.8552 131.4983 131.6041 131.8177 132.6592 133.0843 133.3888 133.4683 133.7464 134.4196 134.7616 135.0264 135.1414 135.3490 135.9415 135.9759 136.0355 136.1279 136.3574 136.9536 137.1162 137.3184 137.5868 138.0571 138.4367 138.9226 139.3118 139.6937 140.3360 140.5686 140.5999 141.0272 141.2081 141.6249 141.7213 142.0168 142.8481 142.9719 143.1689 143.4633 143.5051 143.6795 144.3525 144.5982 144.7061 144.9305 145.0744 145.3523 145.7495 146.2018 146.5532 146.7388 147.0639 147.3933 147.9590 148.1403 148.5972 148.8295 148.9138 148.9982 149.3074 149.7032 149.8494 150.2374 150.4244 150.8259 151.2162 151.4090 151.8160 152.0735 152.4657 153.2542 153.5080 153.6559 153.9004 154.3352 154.5050 154.8913 155.1278 155.3676 155.5622 156.0480 157.1004 157.2923 157.5806 157.8338 158.0926 158.3111 158.6338 158.8090 158.8628 159.3534 159.6532 160.2039 160.4357 160.6916 161.5933 161.9025 164.4545 165.4909 166.9995 167.6197 169.6542 171.0378 171.8812 172.0582 172.6896 174.5053 177.2459 178.0807 182.4968 183.7808 185.3157 186.5771 186.6878 187.1009 187.1650 188.5701 189.9176 190.0588 190.4938 193.8939 194.0556 195.7098 199.1445 204.6648 206.3742 244.6446 245.0147 260.7255 260.9156 261.4844 261.9022 559.2513 561.3892 612.4375 622.3071 627.5516 632.4140 633.7455 636.3233 639.0141 640.1530 640.4232 640.8984 642.8373 643.7812 646.2820 646.4047 876.9014 887.4363 901.9989 903.1645 1199.1344 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 S S O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.016790 0.060958 -0.519791 -0.213175 -0.407613 -0.204894 -0.095265 0.082624 -0.092588 -0.124918 0.334208 0.248056 0.381477 -0.070558 -0.257258 0.016947 -0.171620 -0.256260 -0.211360 -0.223914 -0.152080 0.085405 0.073731 0.126348 0.204756 0.097177 0.092062 0.083113 0.169689 0.082204 0.098403 0.158444 0.089684 0.082756 0.083610 0.166194 0.166657 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 S S O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 15.9832 15.9390 8.5198 7.2132 7.4076 7.2049 7.0953 5.9174 6.0926 6.1249 5.6658 5.7519 5.6185 6.0706 6.2573 5.9831 6.1716 6.2563 6.2114 6.2239 6.1521 0.9146 0.9263 0.8737 0.7952 0.9028 0.9079 0.9169 0.8303 0.9178 0.9016 0.8416 0.9103 0.9172 0.9164 0.8338 0.8333 16.0000 16.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0168 0.0610 -0.5198 -0.2132 -0.4076 -0.2049 -0.0953 0.0826 -0.0926 -0.1249 0.3342 0.2481 0.3815 -0.0706 -0.2573 0.0169 -0.1716 -0.2563 -0.2114 -0.2239 -0.1521 0.0854 0.0737 0.1263 0.2048 0.0972 0.0921 0.0831 0.1697 0.0822 0.0984 0.1584 0.0897 0.0828 0.0836 0.1662 0.1667 2.6706 2.7698 1.9986 3.2166 2.9589 3.2352 3.1129 3.9530 3.6530 3.9237 3.7414 4.1484 4.1406 3.8095 3.9035 3.8430 3.9156 3.9152 3.9995 4.0864 3.9847 1.0199 1.0190 1.0478 0.9956 1.0048 1.0093 1.0067 1.0091 1.0182 0.9981 1.0059 1.0076 1.0062 1.0125 0.9937 0.9923 2.6706 2.7698 1.9986 3.2166 2.9589 3.2352 3.1129 3.9530 3.6530 3.9237 3.7414 4.1484 4.1406 3.8095 3.9035 3.8430 3.9156 3.9152 3.9995 4.0864 3.9847 1.0199 1.0190 1.0478 0.9956 1.0048 1.0093 1.0067 1.0091 1.0182 0.9981 1.0059 1.0076 1.0062 1.0125 0.9937 0.9923 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1713 1.2968 1.2566 1.2907 1.8701 0.8827 1.2619 0.9499 1.3232 1.4865 1.2844 0.8875 0.9683 3.0570 1.5420 0.9446 0.9859 0.9226 0.9890 1.0213 0.9155 0.9272 0.9712 1.5566 0.9939 0.9911 0.9871 0.9455 0.9918 0.9882 1.2728 0.9530 0.9894 0.9924 0.9907 1.6699 0.9677 0.9446 0 8 0 11 1 13 1 20 2 12 3 10 3 12 3 24 4 7 4 11 5 11 5 15 5 28 6 19 7 8 7 9 8 12 9 14 9 21 9 22 10 13 10 19 10 23 13 16 14 25 14 26 14 27 15 17 15 29 15 30 16 18 16 31 17 32 17 33 17 34 18 20 18 35 20 36 -0.016947400 -1633.873934657715 -18.71867 17.21982 -1.49885 17.67659 -16.20693 1.46966 11.80493 -9.37458 2.43036 3.21140 8.16273