Orca 5.0.4 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 S P O O O O N 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 2 3 3 3 3 4 5 5 5 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 6 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-2.0444,-1.9516,1.3626;-2.2838,-.5561,.0804;-.9354,-.1743,-.7878;-2.7814,.8047,.7057;-3.2601,-.7983,-1.1449;1.6437,.9217,1.1458;.3145,.7076,.9495;2.3425,.5197,.0774;3.7881,.6762,.1087;.2318,.1721,-.2309;1.4874,.0223,-.8536;-3.0549,2.0111,-.0465;-3.4683,-2.098,-1.7407;4.5314,.4017,-1.0403;4.4466,1.0952,1.2663;5.9082,.5433,-1.0314;5.8253,1.2339,1.268;-4.5414,2.2439,-.1371;-4.7329,-2.7251,-1.2127;6.5597,.9594,.1227;1.7002,-.3978,-1.822;-2.5627,2.813,.5023;-2.602,1.9651,-1.0385;-3.5317,-1.9193,-2.8134;-2.6053,-2.7423,-1.5615;4.0348,.0822,-1.9477;3.8924,1.3098,2.1705;-4.9982,2.2952,.8517;-4.7218,3.1962,-.6373;-5.0398,1.4638,-.7125;-4.6615,-2.9305,-.1444;-5.5999,-2.0875,-1.3902;-4.904,-3.6722,-1.7263;6.474,.3298,-1.9288;6.3273,1.5577,2.1703;7.6361,1.0702,.128; 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 1160 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 866 ENuc 1845.8055187231 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 8.194e-06 Time for diagonalization 0.368 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.332 sec Total time needed 0.705 sec 16 15 8 8 8 8 7 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 1 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-2.0444,-1.9516,1.3626;-2.2838,-.5561,.0804;-.9354,-.1743,-.7878;-2.7814,.8047,.7057;-3.2601,-.7983,-1.1449;1.6437,.9217,1.1458;.3145,.7076,.9495;2.3425,.5197,.0774;3.7881,.6762,.1087;.2318,.1721,-.2309;1.4874,.0223,-.8536;-3.0549,2.0111,-.0465;-3.4683,-2.098,-1.7407;4.5314,.4017,-1.0403;4.4466,1.0952,1.2663;5.9082,.5433,-1.0314;5.8253,1.2339,1.268;-4.5414,2.2439,-.1371;-4.7329,-2.7251,-1.2127;6.5597,.9594,.1227;1.7002,-.3978,-1.822;-2.5627,2.813,.5023;-2.602,1.9651,-1.0385;-3.5317,-1.9193,-2.8134;-2.6053,-2.7423,-1.5615;4.0348,.0822,-1.9477;3.8924,1.3098,2.1705;-4.9982,2.2952,.8517;-4.7218,3.1962,-.6373;-5.0398,1.4638,-.7125;-4.6615,-2.9305,-.1444;-5.5999,-2.0875,-1.3902;-4.904,-3.6722,-1.7263;6.474,.3298,-1.9288;6.3273,1.5577,2.1703;7.6361,1.0702,.128; 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" 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-2.0444,-1.9516,1.3626;-2.2838,-.5561,.0804;-.9354,-.1743,-.7878;-2.7814,.8047,.7057;-3.2601,-.7983,-1.1449;1.6437,.9217,1.1458;.3145,.7076,.9495;2.3425,.5197,.0774;3.7881,.6762,.1087;.2318,.1721,-.2309;1.4874,.0223,-.8536;-3.0549,2.0111,-.0465;-3.4683,-2.098,-1.7407;4.5314,.4017,-1.0403;4.4466,1.0952,1.2663;5.9082,.5433,-1.0314;5.8253,1.2339,1.268;-4.5414,2.2439,-.1371;-4.7329,-2.7251,-1.2127;6.5597,.9594,.1227;1.7002,-.3978,-1.822;-2.5627,2.813,.5023;-2.602,1.9651,-1.0385;-3.5317,-1.9193,-2.8134;-2.6053,-2.7423,-1.5615;4.0348,.0822,-1.9477;3.8924,1.3098,2.1705;-4.9982,2.2952,.8517;-4.7218,3.1962,-.6373;-5.0398,1.4638,-.7125;-4.6615,-2.9305,-.1444;-5.5999,-2.0875,-1.3902;-4.904,-3.6722,-1.7263;6.474,.3298,-1.9288;6.3273,1.5577,2.1703;7.6361,1.0702,.128; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2152 GEPOL Volume 2142.4966 GEPOL Surface-area 1214.7906 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1600.38753666 1845.80551872 -3446.19305538 -5865.84592087 2419.65286548 -0.02710648 -3195.67103261 1595.28349594 2.00319946 81.999935542715 81.999935542715 163.999871085430 -117.831370766147 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.4330 -2103.6006 -526.0491 -525.1142 -524.5066 -524.4999 -393.8120 -282.5820 -281.9709 -281.2906 -281.2835 -280.4636 -280.0076 -279.9946 -279.9433 -279.8936 -279.8649 -279.8549 -279.2850 -279.2569 -218.0216 -184.8013 -162.3335 -162.1705 -162.1690 -134.5612 -134.5373 -134.4793 -35.1633 -33.6566 -32.3307 -31.6916 -27.3417 -26.7392 -25.5229 -24.5649 -23.9122 -23.7555 -23.7349 -23.0275 -21.1643 -20.7798 -20.5058 -20.2031 -19.8247 -19.3553 -18.1025 -17.8323 -17.3501 -16.8135 -16.5480 -16.4412 -16.2861 -15.6413 -15.5231 -15.2507 -15.0806 -14.8123 -14.6790 -14.4584 -14.2602 -14.0054 -13.8594 -13.5808 -13.3830 -13.2294 -13.0598 -12.8859 -12.5465 -12.3221 -12.0212 -11.9194 -11.7923 -11.7132 -11.3213 -11.0656 -10.8681 -10.3638 -9.5677 -9.4414 -9.3908 -8.7456 0.4122 1.5396 2.6282 3.1661 3.3183 3.5614 3.6788 3.8381 3.8800 4.1661 4.3859 4.4868 4.6456 4.8152 4.8410 5.0063 5.0775 5.1787 5.3818 5.4045 5.4877 5.7057 5.7433 5.8190 5.9245 6.1881 6.2388 6.3456 6.5497 6.6447 6.9331 7.2468 7.3118 7.3951 7.5340 7.6468 7.7137 7.8648 7.9591 8.1831 8.2727 8.3814 8.4497 8.6612 8.7297 8.7705 8.8243 8.9369 9.0947 9.2291 9.4876 9.6154 9.7855 9.9409 10.1079 10.3235 10.4217 10.4781 10.5250 10.7455 10.9051 10.9864 11.2002 11.4324 11.7705 11.8223 11.9712 12.0915 12.1624 12.3042 12.5260 12.5975 12.7519 12.8468 13.0383 13.1080 13.1801 13.3632 13.4344 13.4794 13.6265 13.7041 13.8068 14.0324 14.1473 14.1909 14.3073 14.5386 14.6845 14.7541 14.9231 14.9616 15.0535 15.1593 15.2815 15.4296 15.4791 15.6022 15.6390 15.7668 15.9300 15.9795 16.1007 16.3358 16.5044 16.6271 16.7786 16.8767 17.1178 17.2741 17.5773 17.7213 17.8528 17.9953 18.2445 18.3526 18.6537 18.8580 19.3670 19.5265 19.6923 19.7207 19.8469 19.9631 20.1545 20.3465 20.4707 20.5943 20.6978 20.7542 20.9147 21.2300 21.4752 21.6330 21.8011 22.0976 22.2339 22.3532 22.6858 22.8028 22.8440 23.0715 23.2277 23.5781 23.7015 23.7291 23.9358 24.1541 24.2495 24.5506 24.7695 24.8872 24.9888 25.1294 25.2939 25.3480 25.6747 25.9011 26.0396 26.0909 26.3730 26.5975 26.9459 27.3058 27.3645 27.4825 27.6415 27.7678 27.9828 28.0226 28.2428 28.4154 28.5572 28.7552 28.9482 29.1616 29.2760 29.3369 29.5411 29.5564 29.7932 29.9855 30.1785 30.4520 30.6014 30.6670 30.8772 31.3970 31.7859 31.9956 32.2522 32.3389 32.5169 32.7516 32.8728 32.9657 33.0069 33.2439 33.3900 33.4716 33.6692 33.8170 34.1068 34.4339 34.6816 34.8419 34.9360 35.0503 35.2547 35.4009 35.6389 35.6884 35.8611 35.9906 36.2120 36.3361 36.5403 36.7697 36.9198 37.2312 37.5478 37.9502 38.0706 38.3630 38.4247 38.5589 38.7160 38.8532 38.9287 39.0764 39.4412 39.5731 40.0249 40.1192 40.1563 40.4679 40.6444 40.9161 41.0091 41.0950 41.2188 41.2524 41.5428 41.7209 41.7883 41.8859 42.0895 42.1423 42.3208 42.3733 42.7005 42.7836 43.0628 43.1021 43.1137 43.2035 43.6117 43.8692 44.0692 44.2005 44.3981 44.5770 44.5990 44.7572 45.0540 45.0995 45.4133 45.5510 45.5922 45.7379 45.8418 45.9791 46.1480 46.3682 46.5954 46.7526 46.9169 47.2445 47.4135 47.4671 47.6522 48.0990 48.5015 48.6160 48.8724 49.2506 49.6408 49.7081 50.1240 50.2218 50.5553 50.8200 50.9486 51.2526 51.3555 51.5361 52.3994 52.4984 52.5890 52.8877 53.1276 53.4150 54.0650 54.2741 54.4217 54.7179 54.8344 55.2492 55.3317 55.5469 55.7369 56.0044 56.4685 56.7601 56.8377 57.0459 57.1988 57.3298 57.6980 57.9708 58.1262 58.3296 58.4344 58.7465 59.1674 59.5376 59.7210 59.9873 60.1425 60.5198 60.9804 61.3317 61.7362 61.9255 62.4646 62.9046 63.3904 63.7570 63.8961 63.9965 64.4436 64.7702 64.9334 65.1024 65.4499 65.6713 66.1370 66.3145 66.5933 66.7598 67.0479 67.4804 67.7427 67.7581 68.0242 68.2784 68.6669 68.9880 69.2395 69.8480 70.2921 70.6261 70.8312 71.0642 71.3585 71.7451 71.7740 72.0358 72.1790 72.2953 72.5813 73.0010 73.4610 73.6235 73.7068 73.9478 74.5760 74.9133 75.1671 75.2817 75.5112 75.9191 76.2850 76.6840 77.0894 77.1178 77.2833 77.3920 77.5990 78.0866 78.3130 78.4865 78.7715 78.9818 79.0629 79.2050 79.3670 79.5376 79.7285 79.9526 80.2405 80.4315 80.6468 80.6839 80.8374 81.0015 81.2979 81.3454 81.6173 81.7733 82.1906 82.3928 82.6383 82.8268 82.9847 83.2364 83.6000 83.8056 83.9137 84.0482 84.1944 84.3287 84.3708 84.5190 84.7138 85.0774 85.2268 85.3810 85.6625 85.7612 85.8265 86.0526 86.1634 86.3082 86.4878 86.6259 86.7647 86.8818 86.9240 87.0328 87.1586 87.5521 87.7935 88.1215 88.2152 88.2878 88.3859 88.8381 89.0532 89.2066 89.3552 89.4004 89.5501 89.7643 89.8936 89.9562 90.1859 90.2545 90.4918 90.9127 90.9749 91.1708 91.6332 92.0323 92.2261 92.3898 92.6975 92.9353 93.1377 93.2757 93.3796 93.4700 93.7093 93.8429 94.0225 94.1217 94.3593 94.4012 94.6124 94.7638 94.8810 95.3153 95.5528 96.0808 97.1594 97.2447 97.3746 97.4676 97.6423 97.7723 97.9181 97.9649 98.3612 98.6415 98.8380 98.8624 99.0871 99.2334 99.5198 99.6833 100.1234 100.3930 100.4748 100.5999 100.7724 101.0162 101.1686 101.3593 101.5005 101.5731 101.9174 102.1026 102.3186 102.4639 103.0732 103.4703 103.9013 104.2262 104.3754 105.1228 105.3433 105.5572 105.5989 105.6218 105.7240 105.8766 105.9215 106.0986 106.6230 106.7129 106.9102 106.9563 107.0168 107.2911 107.3678 107.7689 108.0250 108.3405 108.4882 108.6541 108.7387 109.2040 109.3766 109.6495 109.8298 110.0574 110.1714 110.7273 110.9544 111.0085 111.0878 111.3260 111.5838 111.7711 112.1394 112.5753 112.7697 112.9394 113.0820 113.4229 113.4630 113.6317 113.8011 113.9185 113.9803 114.5215 114.6228 114.8350 114.9232 115.0689 115.4310 115.4876 116.2052 116.3360 117.3360 117.5475 117.6970 117.8824 118.1689 118.6044 118.7868 118.8827 119.0458 119.1341 119.3862 119.7043 119.7370 119.9946 120.3279 120.4781 121.1362 121.2689 121.4699 121.6012 121.6465 122.2893 122.5011 122.5721 122.8995 123.1185 124.2610 124.5448 124.8773 126.0816 126.2573 126.3387 126.6081 126.9729 127.0713 127.2197 128.0437 128.1702 128.3678 128.7276 129.1600 129.2668 129.4427 129.6214 129.8233 131.1187 131.7709 132.0752 132.3570 132.5112 132.9299 133.0251 133.0521 133.1848 133.4106 133.4746 133.5672 134.3428 134.4512 134.4764 134.5693 134.7962 134.9877 135.5040 135.6024 136.6013 136.6719 136.9445 137.6627 138.1052 138.2378 138.4046 138.6066 138.9398 139.1668 139.9470 140.9585 141.3196 141.5923 142.3527 142.9215 143.1457 143.2252 143.3274 143.5800 143.7398 144.1472 144.4125 144.5787 144.9057 145.0164 145.6180 146.5012 147.1641 147.3363 147.4872 147.6978 147.8516 148.0815 148.1512 148.2927 148.3538 148.4330 148.6036 148.6261 149.0911 149.8442 150.2770 150.4860 150.5714 150.7556 150.9900 151.5802 151.8112 151.9030 152.1035 152.6054 152.9539 153.8358 154.0547 154.3351 154.4762 154.7338 155.1339 155.5328 155.9232 156.4085 156.5592 156.7640 157.9813 158.1189 158.1532 158.9644 160.0201 160.4819 160.9409 161.4028 161.5653 162.0909 163.1749 163.4539 164.4720 165.8737 166.2572 166.9851 168.3086 168.3791 169.0303 170.9377 171.7164 172.0962 172.6520 173.8893 177.2030 178.6844 180.2951 181.1957 182.6496 182.9377 183.7363 184.2136 185.2564 186.3451 186.6181 187.0036 187.3676 188.1508 188.4941 188.6501 189.7449 190.6359 191.3778 192.0555 192.3930 193.8901 195.2010 196.0191 198.2580 198.8421 199.5051 201.5959 201.9541 204.0507 215.4359 216.7840 227.4905 232.7187 246.3923 247.8234 259.6119 444.6623 525.1017 622.5387 628.7369 633.3540 634.5180 635.3457 636.2440 637.0927 637.4446 639.9165 643.5176 646.3586 646.4660 660.2852 878.9146 1202.7262 1203.8182 1206.6159 1208.3094 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 S P O O O O N 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 -0.412803 0.714444 -0.321633 -0.330963 -0.327135 -0.151049 -0.227759 0.385847 -0.014666 0.322111 -0.289971 0.040658 0.030868 -0.180323 -0.190236 -0.164880 -0.160015 -0.243946 -0.230569 -0.124316 0.171327 0.105770 0.102195 0.107896 0.092158 0.146668 0.147817 0.090053 0.093533 0.082410 0.077222 0.089615 0.094210 0.157465 0.157511 0.160486 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 S P O O O O N 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 16.4128 14.2856 8.3216 8.3310 8.3271 8.1510 7.2278 5.6142 6.0147 5.6779 6.2900 5.9593 5.9691 6.1803 6.1902 6.1649 6.1600 6.2439 6.2306 6.1243 0.8287 0.8942 0.8978 0.8921 0.9078 0.8533 0.8522 0.9099 0.9065 0.9176 0.9228 0.9104 0.9058 0.8425 0.8425 0.8395 16.0000 15.0000 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 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 -0.4128 0.7144 -0.3216 -0.3310 -0.3271 -0.1510 -0.2278 0.3858 -0.0147 0.3221 -0.2900 0.0407 0.0309 -0.1803 -0.1902 -0.1649 -0.1600 -0.2439 -0.2306 -0.1243 0.1713 0.1058 0.1022 0.1079 0.0922 0.1467 0.1478 0.0901 0.0935 0.0824 0.0772 0.0896 0.0942 0.1575 0.1575 0.1605 2.0300 5.5149 2.1292 2.1108 2.0946 2.2377 2.7496 3.6604 3.6776 4.0711 3.9599 3.8448 3.8516 3.9503 3.9672 3.9234 3.9203 3.9458 3.9251 3.8924 0.9944 0.9949 0.9980 0.9954 1.0080 1.0067 1.0173 1.0032 1.0072 1.0120 1.0200 1.0041 1.0086 0.9938 0.9943 0.9893 2.0300 5.5149 2.1292 2.1108 2.0946 2.2377 2.7496 3.6604 3.6776 4.0711 3.9599 3.8448 3.8516 3.9503 3.9672 3.9234 3.9203 3.9458 3.9251 3.8924 0.9944 0.9949 0.9980 0.9954 1.0080 1.0067 1.0173 1.0032 1.0072 1.0120 1.0200 1.0041 1.0086 0.9938 0.9943 0.9893 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.9104 0.9943 1.2407 1.1956 1.0457 0.8295 0.8357 0.9433 1.1296 0.1123 1.6079 0.9360 1.5937 1.3524 1.3761 1.3075 0.9451 0.9705 0.9779 0.9870 0.9753 0.9796 0.9869 1.4636 0.9812 1.4604 0.9672 1.3974 0.9827 1.4078 0.9825 0.9889 0.9846 0.9876 0.9815 0.9886 0.9851 0.9768 0 1 1 2 1 3 1 4 2 9 3 11 4 12 5 6 5 7 6 7 6 9 7 8 7 10 8 13 8 14 9 10 10 20 11 17 11 21 11 22 12 18 12 23 12 24 13 15 13 25 14 16 14 26 15 19 15 33 16 19 16 34 17 27 17 28 17 29 18 30 18 31 18 32 19 35 -0.014997449 -1600.402534110261 -8.61394 9.29181 0.67786 2.52021 -1.90151 0.61870 -9.70022 6.98037 -2.71985 2.87052 7.29627