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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 305.22906099999983 AuxInfo=1/0/N:18,19,16,17,14,15,11,10,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,17.4,18.1/rA:31nSS1P4OOO1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;;s1s7;s6s7s10;s9s10;s10;s13;s14;s15s16;s4;s5;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.823,-1.954,-.5003;-3.4813,.5539,-1.8444;-1.9867,.1072,-.7253;-.5269,.5015,-1.2401;-1.9644,.7406,.7437;.3889,-.0845,2.4548;.6192,-1.4387,.6367;1.2622,-1.8606,-.4688;2.2689,-1.2663,-.8916;2.1435,.3418,.9192;-.6199,-2.1382,.8685;.9884,-.3668,1.4337;2.7376,-.1364,-.2474;2.6364,1.4882,1.541;3.8337,.5275,-.7995;3.7169,2.1426,.9879;4.3142,1.6618,-.1815;-.134,1.8767,-1.373;-3.0991,.6262,1.6052;-.4425,-3.2104,.9391;-1.0569,-1.8026,1.802;2.1712,1.8597,2.4438;4.2872,.1453,-1.704;4.1065,3.0332,1.4615;5.1616,2.1851,-.6028;.8001,1.8799,-1.928;.0257,2.3315,-.3966;-.8791,2.449,-1.9265;-3.9594,1.1479,1.1863;-2.8216,1.0852,2.5499;-3.3606,-.419,1.7789; 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 1069 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 790 ENuc 2021.7661182811 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 7.107e-06 Time for diagonalization 0.257 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.217 sec Total time needed 0.477 sec 16 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 305.22906099999983 AuxInfo=1/0/N:18,19,16,17,14,15,11,10,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,17.4,18.1/rA:31nSS1P4OOO1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;;s1s7;s6s7s10;s9s10;s10;s13;s14;s15s16;s4;s5;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.823,-1.954,-.5003;-3.4813,.5539,-1.8444;-1.9867,.1072,-.7253;-.5269,.5015,-1.2401;-1.9644,.7406,.7437;.3889,-.0845,2.4548;.6192,-1.4387,.6367;1.2622,-1.8606,-.4688;2.2689,-1.2663,-.8916;2.1435,.3418,.9192;-.6199,-2.1382,.8685;.9884,-.3668,1.4337;2.7376,-.1364,-.2474;2.6364,1.4882,1.541;3.8337,.5275,-.7995;3.7169,2.1426,.9879;4.3142,1.6618,-.1815;-.134,1.8767,-1.373;-3.0991,.6262,1.6052;-.4425,-3.2104,.9391;-1.0569,-1.8026,1.802;2.1712,1.8597,2.4438;4.2872,.1453,-1.704;4.1065,3.0332,1.4615;5.1616,2.1851,-.6028;.8001,1.8799,-1.928;.0257,2.3315,-.3966;-.8791,2.449,-1.9265;-3.9594,1.1479,1.1863;-2.8216,1.0852,2.5499;-3.3606,-.419,1.7789; 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" 305.22906099999983 AuxInfo=1/0/N:18,19,16,17,14,15,11,10,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,17.4,18.1/rA:31nSS1P4OOO1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;;s1s7;s6s7s10;s9s10;s10;s13;s14;s15s16;s4;s5;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.823,-1.954,-.5003;-3.4813,.5539,-1.8444;-1.9867,.1072,-.7253;-.5269,.5015,-1.2401;-1.9644,.7406,.7437;.3889,-.0845,2.4548;.6192,-1.4387,.6367;1.2622,-1.8606,-.4688;2.2689,-1.2663,-.8916;2.1435,.3418,.9192;-.6199,-2.1382,.8685;.9884,-.3668,1.4337;2.7376,-.1364,-.2474;2.6364,1.4882,1.541;3.8337,.5275,-.7995;3.7169,2.1426,.9879;4.3142,1.6618,-.1815;-.134,1.8767,-1.373;-3.0991,.6262,1.6052;-.4425,-3.2104,.9391;-1.0569,-1.8026,1.802;2.1712,1.8597,2.4438;4.2872,.1453,-1.704;4.1065,3.0332,1.4615;5.1616,2.1851,-.6028;.8001,1.8799,-1.928;.0257,2.3315,-.3966;-.8791,2.449,-1.9265;-3.9594,1.1479,1.1863;-2.8216,1.0852,2.5499;-3.3606,-.419,1.7789; 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 1787 GEPOL Volume 2137.8507 GEPOL Surface-area 1119.1625 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1916.11567007 2021.76611828 -3937.88178835 -6656.29785787 2718.41606952 -0.03559873 -3826.97565001 1910.85997994 2.00275043 81.999877085290 81.999877085290 163.999754170580 -128.387132647315 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2421.0424 -2419.4982 -2103.2401 -524.6077 -524.5810 -523.1774 -395.3497 -395.2264 -394.0882 -283.3633 -281.9201 -281.2745 -281.0281 -281.0267 -280.6350 -280.2801 -280.2370 -280.1970 -280.1827 -219.5873 -218.0836 -184.5149 -163.9043 -163.8006 -163.6702 -162.3855 -162.2371 -162.2367 -134.2562 -134.2453 -134.1933 -33.7720 -32.8579 -32.1292 -31.6881 -29.4235 -27.4226 -25.3764 -25.0810 -24.4968 -23.7609 -22.4815 -22.3325 -22.2023 -21.9822 -20.8701 -19.9905 -18.9717 -18.4533 -17.8042 -17.1802 -17.0880 -16.9179 -16.3807 -16.0064 -15.8468 -15.5159 -15.3435 -15.1921 -14.9193 -14.8568 -14.8220 -14.6890 -14.1508 -13.5986 -13.5611 -13.2198 -12.8906 -12.7681 -12.5265 -12.2035 -12.0712 -11.5085 -11.0528 -10.9572 -10.8029 -10.1770 -9.9226 -9.8927 -9.4951 -9.2546 -9.1915 -0.1915 0.2527 2.0948 2.2135 2.2854 2.6907 3.1381 3.6482 3.7266 3.9498 4.1524 4.3980 4.4963 4.8888 4.9644 5.1180 5.1959 5.3681 5.4992 5.5648 5.6885 5.7874 5.9707 6.1481 6.2203 6.6299 6.7426 6.8991 7.0986 7.2214 7.5227 7.6331 7.6993 7.7562 7.9441 8.0092 8.2938 8.3581 8.4180 8.7034 8.7621 8.8254 9.1715 9.3179 9.5071 9.5988 9.8670 10.0167 10.0556 10.1365 10.2180 10.3813 10.5889 10.7488 10.9077 11.1803 11.3243 11.4109 11.4450 11.6926 11.8020 11.9961 12.0760 12.4227 12.5012 12.6497 12.6961 12.7656 12.9669 13.0613 13.1829 13.2757 13.3522 13.6508 13.8295 13.8589 13.9096 14.0516 14.1781 14.4277 14.5229 14.6041 14.7510 14.9015 15.0310 15.0647 15.2391 15.3385 15.4327 15.5675 15.5954 15.7510 15.9925 16.2292 16.4958 16.6196 16.9004 17.0535 17.1317 17.3709 17.4151 17.5064 17.8444 18.0898 18.3145 18.6037 18.7646 18.9180 19.0940 19.3044 19.4929 19.6318 19.8206 19.8854 20.2493 20.3121 20.6942 21.1103 21.1479 21.4408 21.5283 21.5988 21.7057 21.9716 22.2543 22.3920 22.6857 22.7548 22.9267 23.0655 23.2826 23.5021 23.6694 24.0256 24.1246 24.2545 24.5141 24.6952 24.9168 25.1264 25.3028 25.4319 25.5574 25.9623 26.0597 26.1284 26.4368 26.6164 27.0334 27.2097 27.4421 27.5994 27.6711 27.8660 27.9459 28.1116 28.2107 28.5034 28.7674 28.8246 29.1885 29.3271 29.6187 29.7506 29.8679 30.2051 30.4483 30.7575 30.9091 31.3267 31.4355 31.6999 31.9220 32.1012 32.2051 32.3146 32.5083 32.6936 32.9554 33.1737 33.3375 33.4421 33.7948 33.8662 34.0288 34.1177 34.5596 34.8210 35.0836 35.3293 35.5685 35.7895 36.1493 36.1948 36.5168 36.8468 36.9944 37.2223 37.4492 37.8695 37.9601 38.1168 38.1866 38.6414 38.9116 39.2713 39.3870 39.5522 39.9310 40.0629 40.0765 40.4878 40.6057 40.7771 41.0923 41.2696 41.3713 41.5996 41.7567 41.9200 42.1470 42.1846 42.3629 42.6156 42.7007 42.9910 43.1195 43.2203 43.4342 43.6760 43.8004 44.0011 44.0598 44.4524 44.5378 44.7589 44.9381 44.9904 45.1437 45.3260 45.4953 45.6780 45.7768 45.9875 46.2635 46.3576 46.5039 46.7266 47.0143 47.2125 47.3601 47.5398 47.7370 48.0252 48.0718 48.2580 48.3028 48.5343 48.7104 48.8218 49.0379 49.2061 49.3711 49.6617 49.7663 50.0975 50.4422 50.5021 50.8542 51.0165 51.0672 51.5478 52.1049 52.2389 52.5439 52.7848 53.0266 53.1201 53.4689 53.7389 54.0670 54.2355 54.4304 54.7928 55.1018 55.4497 55.6088 55.9487 56.2284 56.4145 56.7885 56.8694 57.1358 57.3614 57.8768 58.1276 58.5702 58.7279 59.1937 59.2451 59.5883 59.9595 60.2305 60.7013 60.7922 60.9930 61.3462 61.9287 61.9987 62.4074 62.7150 63.2144 63.5497 63.6663 64.1033 64.3486 64.5193 64.7120 64.9434 65.1675 65.5124 65.6343 66.0277 66.3187 66.9126 67.1941 67.4109 67.6450 67.9885 68.1487 68.5186 69.0468 69.3912 69.8020 70.0354 70.8181 70.8884 71.3648 71.4927 71.6971 71.9313 72.4034 72.8538 73.2991 73.8392 73.9496 74.2258 74.6772 74.8717 75.5970 75.8714 75.9242 76.2477 76.3574 76.6727 76.7727 77.3777 77.7474 77.8897 77.9843 78.2181 78.5040 78.8417 79.0162 79.0892 79.1834 79.3426 79.7046 79.9514 80.4075 80.6499 80.8553 81.0240 81.3457 81.4918 81.8722 82.0876 82.2339 82.4343 82.5866 82.9422 83.0261 83.2099 83.4159 83.7836 83.8700 84.0141 84.1748 84.2725 84.5295 84.8819 85.1651 85.4683 85.5039 85.6520 85.9586 86.3144 86.4694 86.5715 86.9258 87.0692 87.4159 87.6016 87.8056 87.9784 88.1315 88.5227 88.5838 88.7446 88.9823 89.2001 89.5386 89.9717 90.2459 90.4863 90.6892 90.9781 91.2813 91.4499 91.6798 92.1379 92.3412 92.7659 93.0558 93.1281 93.3384 93.6225 94.1128 94.2335 94.3622 94.5193 94.7329 94.8920 94.9539 95.2823 95.6826 95.8666 96.2631 96.6375 96.8073 97.0497 97.0924 97.3220 97.5565 97.8549 97.9959 98.3393 98.5486 98.7901 99.1688 99.4410 100.0795 100.2668 100.6636 100.7741 101.0135 101.4149 101.4884 101.6982 101.8664 102.0130 102.0424 102.3004 102.6874 102.7698 102.7948 102.9517 103.4400 103.8181 104.1798 104.3664 104.6947 105.3637 105.4463 105.7595 106.1378 106.4463 106.5737 106.8110 106.9554 107.2311 107.3218 107.4186 107.7157 107.9900 108.1519 108.3504 108.6405 109.2675 109.6457 109.9289 110.1691 110.5383 110.7195 111.5574 112.0520 112.3249 112.7403 112.8044 113.1520 113.2111 113.4635 113.5929 113.7635 114.0765 114.5001 114.6632 115.0097 115.3631 116.1279 116.3750 116.7901 116.8157 117.1560 117.3961 117.4324 117.7070 117.7403 118.1602 118.4577 118.5277 118.6701 118.8450 119.0532 119.5033 119.7936 120.0468 120.0938 120.6526 121.1317 121.2586 121.8618 123.3746 123.6707 124.0545 124.7471 124.9861 125.1057 125.9976 126.2180 126.5764 126.8327 127.1017 127.1715 127.5901 128.0567 128.5965 129.1757 129.4375 129.5459 130.6135 131.0794 131.1502 131.2848 132.0071 132.2536 132.6182 132.8014 133.1405 133.3560 133.6690 134.3763 134.5352 134.8753 135.8092 136.8477 136.9725 137.1544 137.2679 137.3610 137.4730 137.8351 138.3703 138.9703 139.1452 139.3437 139.6424 139.7652 140.0350 140.5891 140.7023 141.1715 141.5866 141.9734 142.3865 142.7857 142.8629 143.2643 143.6776 144.0177 144.2486 145.0902 145.3628 145.4793 145.8649 146.2124 146.3428 146.8147 147.0191 147.1737 147.3192 147.6854 147.7786 148.0156 148.2629 148.5228 149.1485 149.5240 150.3428 151.0723 151.3271 152.0435 152.4380 153.0850 153.3030 153.9241 154.6278 154.6442 154.7486 155.0352 155.4333 155.4747 155.6654 156.2695 156.5927 156.8107 158.9464 159.3078 159.5214 160.3971 161.3248 162.7398 162.8280 163.1744 163.5243 165.0031 165.9755 166.3476 166.7203 167.7415 168.0680 168.5025 168.9352 169.5143 170.1295 170.6644 171.5542 173.2016 176.6716 177.5530 178.7302 180.6788 182.5989 183.0207 183.2860 184.3294 184.6840 185.1874 185.9927 186.3963 187.2105 187.3861 188.0180 188.7657 189.0713 189.5144 189.7488 190.6094 191.1700 191.7580 192.4956 194.5419 195.4260 196.5096 197.0064 197.8552 198.5268 199.5018 201.0801 203.0227 211.1834 219.4564 230.2630 245.7774 246.5178 247.2412 256.0067 259.7654 260.8964 432.8953 523.9742 528.3093 621.7900 632.1779 634.7910 635.4268 635.9884 637.9249 643.0709 643.5855 644.9646 657.7545 877.4967 886.0971 897.2374 1200.7301 1201.4555 1201.7629 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.138000 -0.430890 0.604829 -0.336603 -0.317186 -0.496991 0.066825 -0.104881 -0.136670 0.018252 -0.033380 0.325132 0.059130 -0.142066 -0.182754 -0.115879 -0.102606 -0.115487 -0.114409 0.167386 0.148384 0.151372 0.145849 0.167571 0.166135 0.128860 0.125617 0.125980 0.121855 0.130366 0.114259 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 16.1380 16.4309 14.3952 8.3366 8.3172 8.4970 6.9332 7.1049 7.1367 5.9817 6.0334 5.6749 5.9409 6.1421 6.1828 6.1159 6.1026 6.1155 6.1144 0.8326 0.8516 0.8486 0.8542 0.8324 0.8339 0.8711 0.8744 0.8740 0.8781 0.8696 0.8857 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1380 -0.4309 0.6048 -0.3366 -0.3172 -0.4970 0.0668 -0.1049 -0.1367 0.0183 -0.0334 0.3251 0.0591 -0.1421 -0.1828 -0.1159 -0.1026 -0.1155 -0.1144 0.1674 0.1484 0.1514 0.1458 0.1676 0.1661 0.1289 0.1256 0.1260 0.1219 0.1304 0.1143 2.2872 2.0563 5.4533 2.0759 2.0647 2.0140 3.2360 2.8275 2.9937 3.4172 3.9067 4.2229 3.9743 3.9323 4.0021 3.9217 3.9260 3.8326 3.8435 1.0002 1.0198 1.0168 1.0164 0.9876 0.9862 0.9859 0.9886 1.0064 1.0042 0.9911 0.9886 2.2872 2.0563 5.4533 2.0759 2.0647 2.0140 3.2360 2.8275 2.9937 3.4172 3.9067 4.2229 3.9743 3.9323 4.0021 3.9217 3.9260 3.8326 3.8435 1.0002 1.0198 1.0168 1.0164 0.9876 0.9862 0.9859 0.9886 1.0064 1.0042 0.9911 0.9886 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1423 0.9712 1.9003 1.1711 1.1315 0.8535 0.8609 1.8931 1.0097 0.9292 1.1865 1.5870 1.1961 1.0062 1.2310 1.2701 0.9513 0.9823 1.3348 1.4999 0.9657 1.4973 0.9811 1.3431 0.9788 0.9790 0.9726 0.9777 0.9734 0.9790 0.9754 0.9729 0 2 0 10 1 2 2 3 2 4 3 17 4 18 5 11 6 7 6 10 6 11 7 8 8 12 9 11 9 12 9 13 10 19 10 20 12 14 13 15 13 21 14 16 14 22 15 16 15 23 16 24 17 25 17 26 17 27 18 28 18 29 18 30 -0.018780719 -1916.134450784108 5.85487 -3.72257 2.13229 10.08781 -8.77621 1.31160 6.44553 -4.93168 1.51385 2.92553 7.43610