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 S P 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 H 1 2 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 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.4304,.9471,1.6389;-2.1056,-.0086,.1097;-1.0534,-.2095,-1.1279;3.2421,.2845,.4015;-2.4689,-1.5537,.3439;3,-1.7001,-.6075;-3.4293,.6585,-.5952;4.638,.0486,.6971;-3.6379,2.1016,-.6784;.1701,-.837,-1.0213;4.9576,.8923,1.9123;5.4883,.4135,-.5035;-2.7632,2.7971,-1.7032;1.1669,-.1564,-.4431;2.5389,-.6361,-.2511;.1695,-2.1839,-1.6426;-3.298,-1.9416,1.4431;4.7754,-1.0062,.9439;-3.4734,2.5245,.3118;-4.6908,2.2566,-.9118;-3.7931,.1453,-1.3916;5.9987,.7401,2.1965;4.3385,.6154,2.766;4.8182,1.9557,1.7113;5.3642,1.4648,-.7677;5.2506,-.1933,-1.3769;6.5398,.2504,-.2665;-1.7064,2.7225,-1.4432;-2.9009,2.3694,-2.6971;-3.0165,3.8565,-1.7577;.957,.8371,-.0707;1.1552,-2.6309,-1.6715;-.214,-2.1162,-2.6623;-.4986,-2.8507,-1.0946;-2.9425,-1.5092,2.3788;-4.3324,-1.6415,1.2773;-3.246,-3.025,1.5096; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1599.1990015964 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 4.451e-05 Time for diagonalization 0.271 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.416 sec 16 15 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 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.4304,.9471,1.6389;-2.1056,-.0086,.1097;-1.0534,-.2095,-1.1279;3.2421,.2845,.4015;-2.4689,-1.5537,.3439;3,-1.7001,-.6075;-3.4293,.6585,-.5952;4.638,.0486,.6971;-3.6379,2.1016,-.6784;.1701,-.837,-1.0213;4.9576,.8923,1.9123;5.4883,.4135,-.5035;-2.7632,2.7971,-1.7032;1.1669,-.1564,-.4431;2.5389,-.6361,-.2511;.1695,-2.1839,-1.6426;-3.298,-1.9416,1.4431;4.7754,-1.0062,.9439;-3.4734,2.5245,.3118;-4.6908,2.2566,-.9118;-3.7931,.1453,-1.3916;5.9987,.7401,2.1965;4.3385,.6154,2.766;4.8182,1.9557,1.7113;5.3642,1.4648,-.7677;5.2506,-.1933,-1.3769;6.5398,.2504,-.2665;-1.7064,2.7225,-1.4432;-2.9009,2.3694,-2.6971;-3.0165,3.8565,-1.7577;.957,.8371,-.0707;1.1552,-2.6309,-1.6715;-.214,-2.1162,-2.6623;-.4986,-2.8507,-1.0946;-2.9425,-1.5092,2.3788;-4.3324,-1.6415,1.2773;-3.246,-3.025,1.5096; 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" 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.4304,.9471,1.6389;-2.1056,-.0086,.1097;-1.0534,-.2095,-1.1279;3.2421,.2845,.4015;-2.4689,-1.5537,.3439;3,-1.7001,-.6075;-3.4293,.6585,-.5952;4.638,.0486,.6971;-3.6379,2.1016,-.6784;.1701,-.837,-1.0213;4.9576,.8923,1.9123;5.4883,.4135,-.5035;-2.7632,2.7971,-1.7032;1.1669,-.1564,-.4431;2.5389,-.6361,-.2511;.1695,-2.1839,-1.6426;-3.298,-1.9416,1.4431;4.7754,-1.0062,.9439;-3.4734,2.5245,.3118;-4.6908,2.2566,-.9118;-3.7931,.1453,-1.3916;5.9987,.7401,2.1965;4.3385,.6154,2.766;4.8182,1.9557,1.7113;5.3642,1.4648,-.7677;5.2506,-.1933,-1.3769;6.5398,.2504,-.2665;-1.7064,2.7225,-1.4432;-2.9009,2.3694,-2.6971;-3.0165,3.8565,-1.7577;.957,.8371,-.0707;1.1552,-2.6309,-1.6715;-.214,-2.1162,-2.6623;-.4986,-2.8507,-1.0946;-2.9425,-1.5092,2.3788;-4.3324,-1.6415,1.2773;-3.246,-3.025,1.5096; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 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 2228 GEPOL Volume 1992.2749 GEPOL Surface-area 1163.9458 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1488.52054652 1599.19900160 -3087.71954812 -5224.47968217 2136.76013405 -0.02945133 -2972.26559778 1483.74505126 2.00321854 74.999978197301 74.999978197301 149.999956394602 -107.351503913066 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.2502 -2103.1029 -524.6666 -524.5808 -524.4063 -523.0358 -392.7894 -283.4691 -282.2711 -281.2364 -280.9215 -280.4034 -279.7792 -279.4834 -279.1768 -279.1712 -279.1051 -217.8417 -184.3514 -162.1486 -161.9945 -161.9907 -134.1055 -134.0771 -134.0324 -33.5183 -33.0028 -31.7796 -31.0183 -28.2181 -25.3978 -24.7757 -23.7001 -22.9771 -22.7442 -22.1597 -21.8701 -20.9232 -20.1658 -19.4187 -18.1322 -17.9234 -17.3281 -17.1300 -16.7021 -16.0678 -15.9159 -15.7217 -15.6005 -15.1493 -14.9797 -14.7386 -14.4352 -14.3894 -14.0124 -13.8063 -13.7279 -13.3905 -13.0872 -13.0550 -12.9959 -12.7157 -12.5995 -12.2770 -12.1967 -11.8487 -11.7007 -11.5876 -11.1959 -10.9410 -10.4727 -10.1147 -9.7302 -9.2583 -9.1136 0.8200 3.0565 3.3102 3.4564 3.5496 3.9320 4.0445 4.1804 4.2806 4.5281 4.6653 4.6939 4.8572 4.9623 5.0964 5.1514 5.3207 5.4718 5.6203 5.6811 5.8444 5.8888 6.0766 6.0906 6.2138 6.3512 6.4620 6.5288 6.5962 6.7260 6.8388 6.9701 7.0654 7.2224 7.5438 7.8020 7.8715 8.1044 8.2940 8.3290 8.4157 8.4739 8.6565 8.8325 8.9148 9.0565 9.3409 9.3734 9.4357 9.7138 10.0120 10.2688 10.5487 10.6538 11.0131 11.1266 11.1993 11.3327 11.4083 11.6890 11.7999 11.9754 12.2589 12.3172 12.3761 12.7446 12.9178 13.0160 13.1023 13.3852 13.4140 13.5466 13.6593 13.6858 13.8195 13.9175 14.0531 14.1124 14.1707 14.2655 14.3770 14.5158 14.5721 14.7846 14.9130 14.9498 15.0375 15.0818 15.0898 15.1819 15.2788 15.3295 15.4812 15.6490 15.8084 16.0124 16.1663 16.2830 16.4375 16.5659 16.7256 16.9732 17.1625 17.1834 17.4089 17.7179 17.9272 18.0625 18.4471 18.5281 18.5939 18.7590 19.0449 19.3775 19.4616 19.6170 19.7597 19.9523 20.0887 20.2746 20.5898 20.8652 21.1345 21.2478 21.6236 21.9326 22.0818 22.2452 22.8122 22.8973 23.3493 23.3947 23.5217 23.9761 24.0425 24.2401 24.5025 24.6883 24.9291 25.0686 25.2658 25.5228 25.8108 26.0406 26.1381 26.2133 26.2614 26.5192 26.6312 26.9008 27.0079 27.2403 27.3265 27.5205 27.6358 27.8155 27.8513 28.0387 28.1722 28.1817 28.3430 28.4943 28.5955 28.7493 28.9649 29.1582 29.5172 29.5724 29.6779 29.8439 30.1865 30.3466 30.7144 31.1322 31.1975 31.4067 31.5550 31.6309 31.8572 32.2014 32.2169 32.4530 32.5110 32.6014 32.9091 32.9499 33.2149 33.2919 33.4966 33.8821 34.2628 34.4920 34.5986 34.6962 35.0152 35.1405 35.3327 35.5198 35.8243 35.9416 36.3214 36.5153 36.8202 37.0423 37.1566 37.2773 37.5575 37.7475 38.0853 38.3683 38.6608 38.9898 39.1142 39.2390 39.5512 39.7704 39.9257 40.1160 40.1946 40.2849 40.6950 40.7763 41.0620 41.2487 41.4979 41.5529 41.6287 41.6923 41.8359 41.9282 42.1063 42.1525 42.2786 42.3943 42.5245 42.6422 42.6990 42.9147 43.1308 43.3446 43.5069 43.7131 43.7980 43.9719 43.9887 44.2409 44.2885 44.5202 44.5984 44.6202 44.8530 45.1576 45.2569 45.6140 45.7404 45.9016 46.0086 46.1953 46.3589 46.4366 46.6796 47.1099 47.3572 47.5472 47.7447 47.9690 48.0172 48.3446 48.4699 48.5844 48.9885 49.2376 49.3725 49.5065 49.8111 50.0997 50.3836 50.9736 51.2364 51.7080 51.9697 52.6312 52.8957 53.1386 53.3151 53.8009 54.1068 54.6151 55.1399 55.2484 55.6437 55.7816 55.9297 56.2611 56.8898 57.1900 57.3900 57.5888 57.7215 58.2412 58.3720 58.7681 58.9899 59.1228 59.5152 59.7878 60.0190 60.3670 60.8894 61.0746 61.2136 61.5699 62.0778 62.5388 62.7228 62.9773 63.1360 63.3969 63.5384 64.0605 64.1703 64.5607 64.6637 65.4715 65.8844 66.2675 66.8890 66.9422 67.7550 68.3680 68.5075 69.0185 69.2686 69.8332 69.8471 70.2266 70.2796 70.6045 70.9889 71.1374 71.6435 71.7351 71.8457 72.1466 72.3645 72.5355 72.5516 73.0838 73.1602 73.3556 73.6628 74.0339 74.3548 74.7940 74.9384 75.0500 75.6305 75.9983 76.1302 76.4661 76.6280 77.1084 77.1545 77.4395 77.7258 78.3719 78.6805 78.8980 78.9821 79.1008 79.3100 79.4313 79.5844 79.6490 79.8073 80.2446 80.3458 80.7007 80.8061 81.0220 81.0655 81.3112 81.3572 81.5990 82.0122 82.0948 82.2477 82.4671 82.5988 82.7613 82.9982 83.2339 83.4060 83.8206 83.8880 84.2148 84.4362 84.5286 84.7372 84.9602 84.9989 85.3015 85.4690 85.5797 85.6894 85.7852 86.2329 86.3315 86.5528 86.8771 86.8949 87.1479 87.4481 87.5310 87.7327 87.8534 88.1354 88.3789 88.6224 88.7960 88.8295 88.9661 89.3871 89.4922 89.5765 89.8815 90.0599 90.2873 90.5816 90.7322 91.0386 91.1986 91.5227 91.8016 91.9644 92.3872 92.9034 93.0674 93.1515 93.3252 93.5774 93.9344 94.0514 94.2410 94.6619 94.8236 94.9093 95.2583 95.4252 95.7945 96.3638 96.7526 96.9639 97.0555 97.2449 97.3519 97.4792 97.8389 97.8862 97.9481 98.1196 98.1999 98.4565 98.5529 98.9477 99.1291 99.4141 99.7980 99.9153 100.1005 100.1878 100.3793 100.5702 100.9203 101.0505 101.2431 101.2547 101.5756 101.8847 102.0837 102.1010 102.4898 102.7410 102.8853 103.1974 103.4073 103.6919 103.8670 104.4333 104.9460 105.3133 105.6136 105.7048 105.8827 106.1929 106.2611 106.4943 106.8241 107.2426 107.4781 107.7805 107.9073 108.0723 108.5004 108.5626 108.6530 109.0791 109.4507 109.5946 109.8086 110.1618 110.1882 110.3557 110.4376 110.8306 111.0043 111.3399 111.7071 111.8227 111.9425 112.4087 112.6196 112.7364 113.0586 113.1770 113.2212 113.3917 113.5484 113.7253 113.8788 114.1469 114.2752 114.4735 114.5718 114.7372 114.9029 115.0902 115.1313 115.3650 115.4623 115.6378 115.8457 116.1429 116.4323 116.6859 117.0022 117.1271 117.4321 117.6362 118.0648 118.5056 118.9036 119.1260 119.2566 119.4470 119.8406 120.3065 120.4487 120.8393 120.8939 120.9790 121.1950 121.5779 122.0570 122.2682 123.1239 123.2573 123.4818 124.3039 124.8967 125.1144 125.3259 125.5600 126.0316 126.5097 126.7987 126.8688 127.0552 127.5145 127.8247 128.0499 128.3487 128.5888 128.9061 129.1477 130.3295 130.6104 130.8736 131.0999 131.3579 131.9275 132.2927 132.7523 132.8847 132.9685 133.5637 133.8132 134.3016 134.3298 134.6913 135.0239 135.4896 136.0119 136.3600 136.8374 136.8693 137.3006 137.4785 137.6987 138.0604 138.6488 139.0337 139.5104 139.7664 140.2472 140.2834 141.0246 141.2953 142.0388 142.2224 142.3805 142.5185 143.2960 143.5116 143.7847 143.8413 144.0629 144.6395 144.7929 145.1398 145.3243 145.4425 145.5367 145.7692 146.2393 146.5090 147.0266 147.1237 147.4021 147.5689 147.6773 147.8646 148.0934 148.5612 148.5950 148.7146 148.8523 149.0716 149.2453 149.3760 149.5098 149.9562 150.3298 150.6683 151.2169 151.4496 151.7384 152.2101 152.4162 152.5730 152.7201 153.2097 153.3843 153.5772 153.6456 154.2030 154.3296 154.7737 154.8461 155.0438 155.3708 155.6174 155.7525 156.3523 156.8448 157.1513 157.3421 157.3514 157.7857 158.0745 158.6040 158.8121 158.9147 159.1652 159.9748 161.0690 161.5963 162.6895 164.0618 164.8516 166.0085 166.9836 167.4652 168.5876 170.0616 171.3107 172.0958 172.4736 172.8002 174.2643 176.5758 176.6527 178.5024 178.6014 180.2658 180.6774 182.0232 182.9651 184.4225 185.7062 185.8352 186.4383 187.0021 187.5287 187.7039 187.9022 189.4041 190.5550 190.9613 192.5392 193.2681 193.4584 194.2674 195.7913 196.6598 198.5046 198.8238 199.1464 202.8435 205.2968 207.1631 214.9533 226.7075 229.2035 247.5023 247.7384 259.7752 446.0802 521.7080 621.8849 631.3243 636.6883 639.2219 642.0907 642.6858 645.8740 646.4717 647.6712 648.6576 894.1304 1198.5963 1201.7287 1205.6758 1212.5510 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 P 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 H -0.470143 0.716744 -0.364864 -0.295913 -0.356691 -0.510987 -0.273658 0.158899 -0.015367 0.272769 -0.252748 -0.262453 -0.239707 -0.288109 0.522722 -0.241762 -0.111197 0.064522 0.086214 0.094719 0.165446 0.091115 0.097128 0.089242 0.090925 0.093734 0.097413 0.072848 0.085355 0.091396 0.121813 0.106086 0.110173 0.107226 0.101459 0.119648 0.126004 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 P 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 H 16.4701 14.2833 8.3649 8.2959 8.3567 8.5110 7.2737 5.8411 6.0154 5.7272 6.2527 6.2625 6.2397 6.2881 5.4773 6.2418 6.1112 0.9355 0.9138 0.9053 0.8346 0.9089 0.9029 0.9108 0.9091 0.9063 0.9026 0.9272 0.9146 0.9086 0.8782 0.8939 0.8898 0.8928 0.8985 0.8804 0.8740 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 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 1.0000 -0.4701 0.7167 -0.3649 -0.2959 -0.3567 -0.5110 -0.2737 0.1589 -0.0154 0.2728 -0.2527 -0.2625 -0.2397 -0.2881 0.5227 -0.2418 -0.1112 0.0645 0.0862 0.0947 0.1654 0.0911 0.0971 0.0892 0.0909 0.0937 0.0974 0.0728 0.0854 0.0914 0.1218 0.1061 0.1102 0.1072 0.1015 0.1196 0.1260 1.9720 5.4434 2.0896 2.1324 2.0962 1.9855 3.1256 3.8109 3.8863 3.6679 3.9311 3.9111 3.8986 3.9301 4.1064 3.9553 3.8544 1.0231 1.0212 0.9978 1.0204 1.0054 1.0082 1.0069 1.0065 1.0159 1.0056 1.0123 1.0062 1.0102 1.0413 1.0322 1.0019 1.0088 1.0041 0.9929 0.9896 1.9720 5.4434 2.0896 2.1324 2.0962 1.9855 3.1256 3.8109 3.8863 3.6679 3.9311 3.9111 3.8986 3.9301 4.1064 3.9553 3.8544 1.0231 1.0212 0.9978 1.0204 1.0054 1.0082 1.0069 1.0065 1.0159 1.0056 1.0123 1.0062 1.0102 1.0413 1.0322 1.0019 1.0088 1.0041 0.9929 0.9896 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.8258 1.0557 1.1623 1.2298 0.8730 0.8325 1.1972 0.8816 1.8140 0.9053 0.9586 0.9596 0.9580 1.0023 0.9494 0.9971 0.9892 1.7375 0.9653 0.9858 0.9933 0.9864 0.9850 0.9877 0.9858 0.9817 0.9925 0.9902 1.0720 0.9850 0.9930 0.9722 0.9705 0.9717 0.9796 0.9770 0 1 1 2 1 4 1 6 2 9 3 7 3 14 4 16 5 14 6 8 6 20 7 10 7 11 7 17 8 12 8 18 8 19 9 13 9 15 10 21 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 15 31 15 32 15 33 16 34 16 35 16 36 -0.016137404 -1488.536683928822 9.41969 -11.06328 -1.64360 4.45519 -4.40832 0.04688 -3.14674 2.30225 -0.84450 1.84845 4.69839