Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O N 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 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1987,.4358,.3546;-.879,-.4383,-.0153;-3.1494,.0045,-.8493;-2.8811,-.2992,1.5828;-1.9512,1.862,.567;3.2443,-.689,1.059;3.6674,.1576,-.9875;.3815,-.2301,.4986;1.3863,-.3316,-.3751;2.8253,-.2958,-.0149;.4572,.0436,1.9595;5.0946,.0662,-.7928;3.2518,.8697,-2.1703;-2.931,.5292,-2.1536;-3.2338,-1.6761,1.5715;1.1228,-.5138,-1.4099;-.0383,.9857,2.1991;-.0451,-.7465,2.5203;1.4859,.0897,2.2952;5.323,-.645,-.0059;5.5721,-.2669,-1.7165;5.5265,1.0327,-.5179;3.8725,1.7589,-2.2998;3.3505,.262,-3.0749;2.2241,1.2122,-2.0908;-2.8152,1.6132,-2.1341;-3.8045,.277,-2.7497;-2.0483,.0814,-2.6129;-3.5786,-1.9191,2.5732;-2.3798,-2.3108,1.3298;-4.0369,-1.8727,.8616; 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 126 Dim 700 ENuc 1235.7676549938 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 5.806e-05 Time for diagonalization 0.183 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.097 sec Total time needed 0.284 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1987,.4358,.3546;-.879,-.4383,-.0153;-3.1494,.0045,-.8493;-2.8811,-.2992,1.5828;-1.9512,1.862,.567;3.2443,-.689,1.059;3.6674,.1576,-.9875;.3815,-.2301,.4986;1.3863,-.3316,-.3751;2.8253,-.2958,-.0149;.4572,.0436,1.9595;5.0946,.0662,-.7928;3.2518,.8697,-2.1703;-2.931,.5292,-2.1536;-3.2338,-1.6761,1.5715;1.1228,-.5138,-1.4099;-.0383,.9857,2.1991;-.0451,-.7465,2.5203;1.4859,.0897,2.2952;5.323,-.645,-.0059;5.5721,-.2669,-1.7165;5.5265,1.0327,-.5179;3.8725,1.7589,-2.2998;3.3505,.262,-3.0749;2.2241,1.2122,-2.0908;-2.8152,1.6132,-2.1341;-3.8045,.277,-2.7497;-2.0483,.0814,-2.6129;-3.5786,-1.9191,2.5732;-2.3798,-2.3108,1.3298;-4.0369,-1.8727,.8616; 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 4 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1987,.4358,.3546;-.879,-.4383,-.0153;-3.1494,.0045,-.8493;-2.8811,-.2992,1.5828;-1.9512,1.862,.567;3.2443,-.689,1.059;3.6674,.1576,-.9875;.3815,-.2301,.4986;1.3863,-.3316,-.3751;2.8253,-.2958,-.0149;.4572,.0436,1.9595;5.0946,.0662,-.7928;3.2518,.8697,-2.1703;-2.931,.5292,-2.1536;-3.2338,-1.6761,1.5715;1.1228,-.5138,-1.4099;-.0383,.9857,2.1991;-.0451,-.7465,2.5203;1.4859,.0897,2.2952;5.323,-.645,-.0059;5.5721,-.2669,-1.7165;5.5265,1.0327,-.5179;3.8725,1.7589,-2.2998;3.3505,.262,-3.0749;2.2241,1.2122,-2.0908;-2.8152,1.6132,-2.1341;-3.8045,.277,-2.7497;-2.0483,.0814,-2.6129;-3.5786,-1.9191,2.5732;-2.3798,-2.3108,1.3298;-4.0369,-1.8727,.8616; -1086.91144905 1235.76765499 -2322.67910404 -3946.04785941 1623.36875537 -2169.84924467 1082.93779562 2.00366933 62.999941602199 62.999941602199 125.999883204399 -86.057377871013 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2103.1297 -524.7443 -524.5956 -524.5743 -522.3782 -522.0167 -393.2072 -282.3365 -282.0850 -281.4847 -281.4783 -280.6461 -280.2794 -279.6494 -279.4746 -184.3422 -134.1104 -134.0929 -134.0064 -33.6074 -32.1448 -31.8405 -31.3636 -29.6092 -28.6915 -25.0866 -23.2948 -23.1163 -22.7311 -22.5539 -21.9265 -20.3656 -18.4487 -17.8330 -17.4305 -16.8293 -16.6436 -16.3618 -16.0073 -15.8773 -15.7762 -15.6568 -15.2823 -15.2026 -14.7520 -14.0637 -13.8012 -13.7680 -13.6276 -13.2808 -13.2608 -13.0547 -12.8473 -12.7157 -12.5787 -12.1448 -11.9265 -11.4084 -11.1985 -10.9689 -9.6685 -9.1299 -9.0097 1.3467 2.8192 3.1555 3.4488 3.6755 3.9879 4.2086 4.2475 4.5979 4.7519 4.8280 4.8737 5.0515 5.1366 5.1670 5.4601 5.5705 5.5982 5.8477 5.9331 6.1379 6.2930 6.4737 6.7411 6.8464 6.9516 7.1385 7.4356 7.4744 7.5746 7.9168 8.1592 8.1950 8.3028 8.4381 8.6798 8.8959 9.0135 9.4856 9.7648 9.8888 10.0519 10.3031 10.4463 10.8375 10.8977 11.0488 11.3178 11.4383 11.7627 11.8480 12.1306 12.2432 12.5199 12.6009 12.6676 12.8916 13.2920 13.5038 13.5613 13.7038 13.9219 14.0531 14.1473 14.3356 14.3944 14.5015 14.6027 14.6987 14.7303 14.8499 15.0324 15.2291 15.3894 15.4159 15.5408 15.7699 15.8761 16.0302 16.1685 16.2970 16.4203 16.6528 16.9167 17.0114 17.3614 17.4643 17.6698 18.0150 18.3604 18.7735 18.8702 19.1458 19.6297 19.8816 20.0172 20.1813 20.3325 20.5091 20.8351 21.1341 21.3659 21.5993 21.7488 22.2677 22.4248 22.7676 23.0391 23.2860 23.5936 23.7041 23.9181 24.1342 24.3972 24.5882 24.8018 24.9130 25.1642 25.2618 25.5682 25.9362 26.2336 26.5195 26.6526 26.8202 27.0860 27.2774 27.5182 27.8340 27.9269 28.0767 28.1956 28.3240 28.5934 28.8160 29.0716 29.2567 29.5524 29.6699 29.8599 30.0101 30.1379 30.2459 30.4635 30.6668 31.0568 31.2339 31.3566 31.4422 31.5945 31.6453 32.0168 32.2837 32.2948 32.7704 32.8530 33.0461 33.3705 33.5299 34.0102 34.3373 34.6955 34.8306 35.0384 35.2231 35.6798 35.8617 36.0145 36.3456 36.5052 36.8330 37.1333 37.5446 37.7028 37.9524 38.2426 38.7575 39.1247 39.2921 39.4115 39.6298 39.7489 39.9585 40.2697 40.5372 40.7213 40.8679 40.9394 41.0060 41.2324 41.4693 41.7602 41.9701 42.3008 42.4643 42.5835 42.6286 42.7731 42.8315 42.9274 43.1832 43.5377 43.7037 43.7503 43.9573 44.1427 44.5502 44.8553 45.1718 45.2837 45.4408 45.5681 45.8435 46.9692 47.1643 47.3444 47.7586 47.8001 48.2949 48.4410 49.1061 49.2268 49.4812 49.7257 50.2065 50.7160 50.9268 51.5086 51.7889 52.2963 52.6319 52.7753 53.2548 53.5793 53.8258 54.0350 54.7239 54.8632 55.3901 55.5106 55.9039 56.5762 57.2428 57.5242 57.7622 58.5215 58.7068 59.1740 59.6625 60.2438 60.7079 60.8603 61.1017 61.3788 61.8142 62.1156 62.3388 62.9646 63.1689 63.6961 64.0459 64.2188 64.5820 64.9089 65.2274 65.6667 65.7077 66.4393 66.8649 67.3133 67.4099 68.3510 69.1462 69.5848 69.8226 70.3296 70.5168 71.1328 71.4958 71.6336 71.7830 72.0459 72.3885 72.5085 72.8534 73.4171 73.8153 73.8606 74.1202 74.3465 75.1418 75.6678 75.7350 76.1362 76.5771 76.8531 77.4843 77.6869 78.0422 78.2495 78.2775 78.3231 78.5543 78.6955 78.8375 79.3583 79.5599 79.6561 79.8664 80.0970 80.4472 80.5673 80.8502 81.0798 81.1893 81.3132 81.4374 81.7078 81.9784 82.0218 82.4071 82.5496 82.5558 82.9404 83.0893 83.2901 83.5799 83.7391 83.8367 84.4511 84.4769 84.5320 84.7746 85.1748 85.4653 85.7835 86.0003 86.1062 86.2956 86.4663 86.9852 87.0425 87.2716 87.5351 87.8187 87.9090 88.1230 88.4998 89.1091 89.3829 89.7441 89.9818 90.1186 90.2943 90.5741 90.8144 91.2101 91.6315 92.1791 92.2394 92.7082 92.8631 93.0087 93.3146 93.6643 93.7455 93.9978 94.4351 94.8991 95.2142 95.3935 95.7414 95.7545 95.7935 96.2032 96.8198 96.9452 97.1088 97.2238 97.4020 97.5640 97.7536 97.9405 97.9800 98.3031 98.6342 98.8621 99.4111 99.7200 100.0719 100.1713 100.3117 100.4103 100.5644 100.8910 100.9629 101.3355 101.5752 101.6795 101.9284 102.0130 102.3456 102.7829 102.9968 103.5513 104.0348 104.5261 104.7165 105.5613 105.6677 105.8700 106.2097 106.3593 106.6412 106.7463 106.8981 107.2384 107.4823 107.8154 108.2218 108.3936 108.7473 109.0918 109.4532 109.5133 110.4772 111.0706 111.1140 111.3911 111.7342 112.1521 112.3478 112.3762 112.6877 112.8243 113.1785 113.4279 113.6237 114.1206 114.3389 114.5617 114.6146 115.0977 115.2261 115.7502 115.8813 116.2065 116.3811 116.6592 116.7627 116.9496 116.9954 117.1769 117.6436 117.7498 118.0924 118.1794 118.3878 118.5965 119.2896 119.3919 119.9220 120.6298 121.3520 121.9695 122.1076 122.7527 123.9113 124.2655 124.3173 124.4334 125.4681 125.6354 126.0101 126.0336 126.3562 126.9586 127.0534 127.3534 127.8543 128.6330 129.6898 130.8292 131.0162 131.6826 132.2489 132.4508 132.5969 132.6984 133.2599 134.1811 135.5994 135.8132 136.2384 136.6039 136.7244 136.8258 137.1426 137.5486 137.7159 138.1801 138.7055 138.7861 139.0585 139.1732 139.4795 139.8148 139.8404 141.2067 141.3024 141.3437 141.6386 141.8390 142.4177 142.7434 142.9533 143.3988 143.4836 143.7992 143.9194 144.0490 144.3157 144.5852 144.6442 144.8290 145.3953 145.5773 145.6550 146.0019 146.1277 146.2738 146.5426 146.8356 146.9269 147.3254 147.3876 147.6624 147.8650 148.2995 148.8231 148.9517 149.2444 149.3917 149.5752 149.8256 150.4233 150.6974 150.7981 150.9674 151.3089 151.6407 151.7947 152.3339 152.4351 152.7591 152.9707 153.1303 153.2852 154.4051 154.5999 154.7750 155.0473 155.1790 155.7469 155.9222 156.3598 156.5603 156.6445 156.8501 157.4049 158.6049 159.0807 159.5537 161.1942 161.5353 162.0542 163.2335 163.6923 164.2556 165.1562 166.2167 167.6519 168.4099 168.9035 169.7354 170.4992 170.8714 172.1605 175.6554 176.2192 177.0442 178.0992 178.5749 179.9055 180.2748 181.4516 182.0428 182.4868 183.4481 183.9198 185.6343 186.2941 186.4213 189.7373 189.8529 190.7643 191.0238 191.5935 192.1086 192.3474 193.8752 196.6795 197.2948 198.3032 198.4752 199.8211 200.8701 202.3391 203.9541 229.0446 232.2301 239.2418 470.3502 620.3175 638.7301 641.5659 642.3192 642.4969 646.5914 647.0834 648.5090 901.1960 1194.7409 1199.2982 1200.8613 1202.1716 1207.0863 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.864121 -0.327981 -0.329443 -0.318158 -0.496277 -0.435678 -0.136560 0.214447 -0.266801 0.330700 -0.228948 -0.170930 -0.193043 -0.126386 -0.128726 0.115204 0.114398 0.093162 0.117042 0.114460 0.093754 0.097551 0.096923 0.107480 0.109572 0.120956 0.115232 0.107211 0.121006 0.107208 0.118507 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.1359 8.3280 8.3294 8.3182 8.4963 8.4357 7.1366 5.7856 6.2668 5.6693 6.2289 6.1709 6.1930 6.1264 6.1287 0.8848 0.8856 0.9068 0.8830 0.8855 0.9062 0.9024 0.9031 0.8925 0.8904 0.8790 0.8848 0.8928 0.8790 0.8928 0.8815 15.0000 8.0000 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 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 0.8641 -0.3280 -0.3294 -0.3182 -0.4963 -0.4357 -0.1366 0.2144 -0.2668 0.3307 -0.2289 -0.1709 -0.1930 -0.1264 -0.1287 0.1152 0.1144 0.0932 0.1170 0.1145 0.0938 0.0976 0.0969 0.1075 0.1096 0.1210 0.1152 0.1072 0.1210 0.1072 0.1185 5.6261 2.0696 2.1050 2.1070 2.1282 2.0648 3.1304 3.8354 3.8271 4.1890 3.9107 3.8976 3.9168 3.8739 3.8716 1.0144 1.0155 1.0039 1.0353 1.0252 0.9900 0.9913 0.9920 0.9846 0.9993 0.9935 0.9911 0.9897 0.9889 0.9911 0.9944 5.6261 2.0696 2.1050 2.1070 2.1282 2.0648 3.1304 3.8354 3.8271 4.1890 3.9107 3.8976 3.9168 3.8739 3.8716 1.0144 1.0155 1.0039 1.0353 1.0252 0.9900 0.9913 0.9920 0.9846 0.9993 0.9935 0.9911 0.9897 0.9889 0.9911 0.9944 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0412 1.1831 1.1984 2.0644 0.9571 0.8984 0.8874 1.8980 1.2602 0.9219 0.9370 1.7928 0.9736 1.0082 0.9665 0.9708 0.9727 0.9788 0.9788 0.9819 0.9843 0.9782 0.9839 0.9822 0.9749 0.9811 0.9804 0.9800 0.9749 0.9798 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.012406003 -1086.923855050563 11.62450 -11.93579 -0.31130 -1.85122 1.15907 -0.69215 -7.29850 5.72518 -1.57332 1.74680 4.44001