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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 1 1 1 2 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 291.24396099999996 AuxInfo=1/0/N:16,14,15,11,13,12,10,9,8,7,5,6,4,3,1,2/E:(2,3)(11,12)/CRV:5.3,6.3,7.2,9.1,13.4,14.1/rA:27nSSS1P4OOOO1NN2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s9;s1s9;s2s8s9;s2s7s10;s5;s6;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.8919,-1.6283,.0754;-3.461,-.1077,-1.755;1.2744,1.1091,2.1224;2.098,-.1359,.9147;2.8425,.5084,-.3568;3.277,-1.0475,1.4893;-2.3826,2.2879,-1.6711;-2.9468,-2.4765,-.6072;-1.6471,-.6538,-.0592;-1.4377,.6552,-.3585;-.7376,-1.2964,.8325;-2.647,-1.3224,-.7096;-2.301,1.0628,-1.1994;2.1542,1.4304,-1.1862;4.3849,-.4482,2.1561;-1.4344,3.221,-1.1631;-.5917,-.6832,1.722;-1.1555,-2.2592,1.1141;1.8619,2.3193,-.6241;1.2618,.9761,-1.623;2.8392,1.7114,-1.9824;4.921,-1.2512,2.6551;4.0529,.2781,2.8997;5.0513,.041,1.445;-1.4821,3.2855,-.0755;-1.6929,4.1779,-1.6064;-.4191,2.9447,-1.4495; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 694 ENuc 1775.9081167579 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 1.821e-04 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.090 sec Total time needed 0.262 sec 16 16 16 15 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 291.24396099999996 AuxInfo=1/0/N:16,14,15,11,13,12,10,9,8,7,5,6,4,3,1,2/E:(2,3)(11,12)/CRV:5.3,6.3,7.2,9.1,13.4,14.1/rA:27nSSS1P4OOOO1NN2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s9;s1s9;s2s8s9;s2s7s10;s5;s6;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.8919,-1.6283,.0754;-3.461,-.1077,-1.755;1.2744,1.1091,2.1224;2.098,-.1359,.9147;2.8425,.5084,-.3568;3.277,-1.0475,1.4893;-2.3826,2.2879,-1.6711;-2.9468,-2.4765,-.6072;-1.6471,-.6538,-.0592;-1.4377,.6552,-.3585;-.7376,-1.2964,.8325;-2.647,-1.3224,-.7096;-2.301,1.0628,-1.1994;2.1542,1.4304,-1.1862;4.3849,-.4482,2.1561;-1.4344,3.221,-1.1631;-.5917,-.6832,1.722;-1.1555,-2.2592,1.1141;1.8619,2.3193,-.6241;1.2619,.9761,-1.623;2.8392,1.7114,-1.9824;4.921,-1.2512,2.6551;4.0529,.2781,2.8997;5.0513,.041,1.445;-1.4821,3.2855,-.0755;-1.6929,4.1779,-1.6064;-.4191,2.9447,-1.4495; 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 4 291.24396099999996 AuxInfo=1/0/N:16,14,15,11,13,12,10,9,8,7,5,6,4,3,1,2/E:(2,3)(11,12)/CRV:5.3,6.3,7.2,9.1,13.4,14.1/rA:27nSSS1P4OOOO1NN2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s9;s1s9;s2s8s9;s2s7s10;s5;s6;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.8919,-1.6283,.0754;-3.461,-.1077,-1.755;1.2744,1.1091,2.1224;2.098,-.1359,.9147;2.8425,.5084,-.3568;3.277,-1.0475,1.4893;-2.3826,2.2879,-1.6711;-2.9468,-2.4765,-.6072;-1.6471,-.6538,-.0592;-1.4377,.6552,-.3585;-.7376,-1.2964,.8325;-2.647,-1.3224,-.7096;-2.301,1.0628,-1.1994;2.1542,1.4304,-1.1862;4.3849,-.4482,2.1561;-1.4344,3.221,-1.1631;-.5917,-.6832,1.722;-1.1555,-2.2592,1.1141;1.8619,2.3193,-.6241;1.2618,.9761,-1.623;2.8392,1.7114,-1.9824;4.921,-1.2512,2.6551;4.0529,.2781,2.8997;5.0513,.041,1.445;-1.4821,3.2855,-.0755;-1.6929,4.1779,-1.6064;-.4191,2.9447,-1.4495; -2181.76557090 1775.90811676 -3957.67368766 -6540.07402424 2582.40033658 -4358.29671322 2176.53114232 2.00240494 78.000107905477 78.000107905477 156.000215810953 -133.460039728720 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2421.7193 -2420.9654 -2419.4628 -2103.1766 -525.3423 -524.5967 -524.5648 -523.1524 -394.9576 -393.6880 -283.6766 -283.4745 -281.9983 -281.5962 -281.4051 -281.3513 -220.2635 -219.5152 -218.0441 -184.4564 -164.5691 -164.4701 -164.3675 -163.8206 -163.7388 -163.5989 -162.3493 -162.1968 -162.1946 -134.1941 -134.1824 -134.1394 -33.9742 -32.9132 -32.8935 -31.7762 -31.5904 -27.3737 -25.4038 -25.0247 -23.8442 -23.1998 -22.4542 -22.3882 -21.4888 -20.6743 -18.9861 -18.4626 -17.5652 -17.3148 -17.1448 -16.8752 -16.5640 -16.0985 -15.8081 -15.6349 -15.6019 -15.2509 -15.1944 -14.6444 -14.4429 -14.0782 -13.7979 -13.6924 -13.1763 -12.7459 -12.4733 -12.2369 -11.8531 -11.6633 -11.5201 -11.0273 -10.5795 -10.4097 -10.0301 -9.3598 -9.2729 -8.8707 1.4745 1.8027 1.9039 2.1983 2.6856 3.0261 3.1569 3.3210 3.4072 3.8203 4.0826 4.3914 4.4405 4.5102 4.6790 4.8472 5.0547 5.1508 5.2640 5.3923 5.4779 5.6912 6.0247 6.1656 6.3091 6.6781 6.8051 6.9444 7.2717 7.5323 7.5847 7.6921 7.7557 7.9926 8.1782 8.5307 8.6615 8.7446 8.9112 9.2071 9.3259 9.4268 9.5934 9.8523 9.9571 10.1054 10.2018 10.4466 10.7662 10.9514 11.1224 11.1779 11.4839 11.5217 11.7088 12.0544 12.2412 12.3343 12.4240 12.5034 12.7310 12.8453 13.0329 13.1118 13.2893 13.5815 13.7986 13.8876 14.0739 14.1203 14.2889 14.3223 14.4924 14.5663 14.8642 14.8901 15.1039 15.2275 15.3646 15.4920 15.8924 15.9219 16.2578 16.4404 16.5809 16.8090 16.9829 17.0571 17.3303 17.5979 17.6942 18.1083 18.2101 18.4305 18.5334 18.7868 18.8901 19.0819 19.2575 19.4249 19.7042 19.9042 20.0627 20.4205 20.5683 20.6152 21.0194 21.4401 21.6806 21.7771 22.0709 22.4370 22.5618 22.6728 23.0996 23.2347 23.2671 23.7489 24.0893 24.1983 24.3540 24.7959 24.9055 25.0889 25.4608 25.6666 25.7086 25.8563 26.0193 26.3737 26.7225 26.9805 27.0916 27.1945 27.5703 27.6821 27.8957 28.1404 28.2838 28.5186 28.5389 28.7574 28.9966 29.4849 29.6589 29.9516 30.1987 30.3968 30.5059 30.6611 30.8792 31.2757 31.3433 31.5376 31.6184 31.8939 32.2998 32.5365 32.8478 33.0786 33.3256 33.4854 33.6922 33.7683 34.2877 34.9809 35.3038 35.7306 36.0998 36.2153 36.6002 36.9679 37.3467 37.6840 38.2591 38.3364 38.8188 38.9169 39.4386 39.7165 40.0160 40.2251 40.3755 40.5384 40.6816 40.8598 41.0267 41.2446 41.4476 41.5248 41.7189 42.0060 42.0850 42.2401 42.3119 42.4289 42.8886 42.9484 43.0516 43.1003 43.2779 43.5607 43.7753 43.8276 44.1504 44.2502 44.3253 44.3801 44.7828 44.9312 45.0400 45.2641 45.3000 45.8273 46.0014 46.0549 46.5011 46.5409 46.6976 46.9795 47.3028 47.4513 47.5257 47.8004 47.9335 48.0405 48.3360 48.6757 48.8266 49.1091 49.4273 49.6185 50.0906 50.2395 50.5175 50.9421 51.3065 51.3389 51.7077 51.7394 52.0614 52.2298 52.3837 52.8281 53.0586 53.1822 53.4527 53.9452 54.1635 54.3207 54.8392 54.8580 55.2965 55.7628 55.9589 56.2458 56.7471 56.7748 56.9850 57.4955 57.9663 58.1323 58.1605 58.8844 59.1478 59.4950 59.6898 60.0007 60.4532 60.8280 61.1663 61.2487 61.7613 61.8206 62.2266 62.5012 63.1714 63.3713 63.5364 64.0084 64.1914 64.6707 64.7146 65.1338 66.2149 66.4311 66.6662 67.5203 67.9398 68.3438 68.9229 69.1260 69.4558 69.8523 69.9419 70.4042 70.9218 71.2794 71.6598 71.7882 72.2008 72.3092 72.5026 72.9987 73.1971 73.5512 74.2446 74.8064 75.2047 75.7240 75.9922 76.3496 76.7704 77.2421 77.4312 77.8954 78.1952 78.3288 78.4832 78.7766 79.0921 79.3883 79.6948 79.7994 80.2827 80.5334 80.7596 80.8882 81.1892 81.2876 81.4236 81.7686 81.7900 81.9968 82.4634 82.4862 82.9915 83.1679 83.2931 83.9331 84.1995 84.4574 84.5698 84.8390 84.9307 85.4154 85.7970 85.9596 86.0665 86.3516 86.4492 86.8928 86.9978 87.5998 87.9298 88.0708 88.5384 88.7895 89.4772 89.5333 89.8499 90.1768 90.2752 90.9295 91.0827 91.4719 91.9196 92.4380 92.5114 92.7007 92.8564 92.9780 93.0381 93.4769 93.8785 94.2210 95.1095 95.2529 95.8997 96.2300 96.4535 96.7553 96.9975 97.1394 97.6185 97.7853 97.9029 98.7007 98.8946 99.4425 100.1086 100.2208 100.4461 100.6219 100.6784 100.8473 101.1307 101.3667 101.7280 101.8249 102.2953 102.7162 102.9755 103.1837 103.3971 103.8306 104.2095 104.9321 105.4842 105.6698 105.9387 106.0885 106.4758 106.5223 106.8101 107.0507 107.3852 107.9771 108.1111 109.1979 109.4593 110.3454 111.0265 111.3097 111.3510 111.5821 111.7809 112.2167 112.3851 112.9753 113.4012 113.6888 113.8416 113.9330 114.5738 114.8663 115.6878 115.8936 116.3777 117.0675 117.3016 117.3779 117.5855 118.0234 118.2911 118.6439 119.1678 120.4124 120.8855 121.6842 123.5018 124.0412 124.2917 124.7676 124.9952 125.4360 125.6450 125.8739 126.2265 126.6083 127.7398 128.2628 128.7542 131.4683 132.5343 132.7794 132.9894 133.2819 133.5663 133.9503 134.8177 136.2280 136.2795 136.4690 136.7460 137.0858 137.3021 138.2549 138.4248 138.8129 138.8877 138.9672 139.5532 140.1563 141.1142 141.1780 141.5313 141.5799 141.8409 142.4326 142.9579 143.3277 143.4948 143.6066 144.2373 144.6226 144.9368 145.3425 145.6483 145.7440 146.0944 146.5984 146.7025 146.9532 147.2723 147.4291 147.4493 148.1822 148.6255 149.0619 150.0422 150.9615 151.2076 151.2588 151.7622 152.6048 152.7947 153.0968 153.2286 154.2081 154.3629 154.3937 154.5009 154.8623 154.9461 155.2406 155.5898 157.2034 157.8976 158.0879 159.4714 161.5285 162.0390 162.5529 162.8419 163.5473 165.5749 166.2806 166.6358 166.9897 167.5372 168.2625 168.5986 168.8121 169.6415 170.7380 172.8693 174.9644 175.8880 178.4390 178.5868 180.0272 180.2939 182.3344 182.9689 183.7303 184.3662 184.4262 184.6589 185.4001 186.0387 186.5204 186.7205 187.1957 187.5192 187.6946 187.8850 188.4712 188.6853 188.9790 189.3505 189.9506 190.2136 190.4554 190.6165 191.1913 192.2965 194.4829 194.8887 195.0612 196.1850 196.5055 197.2948 198.7261 200.4396 201.3326 202.7102 203.7768 210.6133 219.5937 229.6989 243.8088 246.3829 247.3963 247.9031 255.4639 258.3094 258.4281 259.8586 261.3718 430.9870 520.7396 528.1410 547.6903 629.2341 634.3347 637.2385 642.1921 642.8437 644.0911 882.6710 896.7856 1197.0779 1199.7396 1200.1631 1205.1766 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H -0.130077 0.027569 -0.392304 0.627055 -0.315717 -0.311991 -0.265678 -0.353060 0.042812 -0.281041 -0.074733 0.234819 0.255638 -0.104013 -0.131080 -0.107352 0.148358 0.142321 0.103925 0.091930 0.117240 0.117947 0.105706 0.116521 0.118868 0.126953 0.089386 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 16.1301 15.9724 16.3923 14.3729 8.3157 8.3120 8.2657 8.3531 6.9572 7.2810 6.0747 5.7652 5.7444 6.1040 6.1311 6.1074 0.8516 0.8577 0.8961 0.9081 0.8828 0.8821 0.8943 0.8835 0.8811 0.8730 0.9106 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 -0.1301 0.0276 -0.3923 0.6271 -0.3157 -0.3120 -0.2657 -0.3531 0.0428 -0.2810 -0.0747 0.2348 0.2556 -0.1040 -0.1311 -0.1074 0.1484 0.1423 0.1039 0.0919 0.1172 0.1179 0.1057 0.1165 0.1189 0.1270 0.0894 2.2868 2.5295 2.0657 5.4028 2.0992 2.1446 2.1340 2.1675 3.1330 2.8592 3.8908 4.3377 4.1935 3.8865 3.8820 3.8637 1.0428 1.0224 1.0005 0.9967 0.9955 0.9899 1.0031 0.9897 0.9988 0.9938 1.0022 2.2868 2.5295 2.0657 5.4028 2.0992 2.1446 2.1340 2.1675 3.1330 2.8592 3.8908 4.3377 4.1935 3.8865 3.8820 3.8637 1.0428 1.0224 1.0005 0.9967 0.9955 0.9899 1.0031 0.9897 0.9988 0.9938 1.0022 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1164 0.9733 1.1360 1.1979 1.8415 1.1352 1.2127 0.9092 0.8967 1.1886 0.8837 1.9692 0.9063 0.9459 1.1805 1.7206 0.9508 0.9692 0.9773 0.9713 0.9813 0.9794 0.9685 0.9824 0.9787 0.9848 0.9788 0 3 0 10 1 11 1 12 2 3 3 4 3 5 4 13 5 14 6 12 6 15 7 11 8 9 8 10 8 11 9 12 10 16 10 17 13 18 13 19 13 20 14 21 14 22 14 23 15 24 15 25 15 26 -0.013151972 -2181.778722875779 11.87738 -11.00506 0.87231 10.72232 -9.30670 1.41562 1.29856 -1.59404 -0.29548 1.68885 4.29272