Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 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 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 263.2089609999999 AuxInfo=1/0/N:13,15,16,14,11,12,10,7,8,9,5,6,4,3,2,1/E:(2,3)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.4,15.1/rA:31nSS1P4OOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s4;s1s7;s7s8;s8;s9s11;s7;s1;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.417,-.887,-.3449;2.4992,-1.7058,-.5732;2.4254,.0826,.1105;1.1938,1.001,-.3943;2.2887,.2524,1.6868;3.6503,1.0427,-.2195;-2.2328,.4184,.7714;-.1113,.5383,-.3701;-2.7463,-.2898,-.3245;-.9031,.8287,.7279;-.6073,-.1684,-1.45;-1.9311,-.5765,-1.4153;-3.0661,.7449,1.9713;-5.3241,.6246,-.7634;3.0233,-.5826,2.5915;4.2179,1.1044,-1.5342;-.4866,1.3847,1.5589;.0187,-.3897,-2.3034;-2.3374,-1.1265,-2.2537;-2.4483,1.1275,2.782;-3.8128,1.5067,1.7421;-3.6051,-.1297,2.3339;-5.2435,1.3766,.0189;-6.3728,.3495,-.8685;-4.9763,1.0375,-1.708;2.8333,-1.6365,2.3933;2.6753,-.3361,3.5903;4.0922,-.3846,2.5233;3.4962,1.4876,-2.2547;4.5694,.1245,-1.855;5.061,1.7867,-1.4752; 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 955 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 739 ENuc 1534.6367336945 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 5.931e-06 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.411 sec 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 263.2089609999999 AuxInfo=1/0/N:13,15,16,14,11,12,10,7,8,9,5,6,4,3,2,1/E:(2,3)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.4,15.1/rA:31nSS1P4OOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s4;s1s7;s7s8;s8;s9s11;s7;s1;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.417,-.887,-.3449;2.4992,-1.7058,-.5732;2.4254,.0826,.1105;1.1938,1.001,-.3943;2.2887,.2524,1.6868;3.6503,1.0427,-.2195;-2.2328,.4184,.7714;-.1113,.5383,-.3701;-2.7463,-.2898,-.3245;-.9031,.8287,.7279;-.6073,-.1684,-1.45;-1.9311,-.5765,-1.4153;-3.0661,.7449,1.9713;-5.3241,.6246,-.7634;3.0233,-.5826,2.5915;4.2179,1.1044,-1.5342;-.4866,1.3847,1.5589;.0187,-.3897,-2.3034;-2.3374,-1.1265,-2.2537;-2.4483,1.1275,2.782;-3.8128,1.5067,1.7421;-3.6051,-.1297,2.3339;-5.2435,1.3766,.0189;-6.3728,.3495,-.8685;-4.9763,1.0375,-1.708;2.8333,-1.6365,2.3933;2.6753,-.3361,3.5903;4.0922,-.3846,2.5233;3.4962,1.4876,-2.2547;4.5694,.1245,-1.855;5.061,1.7867,-1.4752; 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" 263.2089609999999 AuxInfo=1/0/N:13,15,16,14,11,12,10,7,8,9,5,6,4,3,2,1/E:(2,3)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.4,15.1/rA:31nSS1P4OOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s4;s1s7;s7s8;s8;s9s11;s7;s1;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.417,-.887,-.3449;2.4992,-1.7058,-.5732;2.4254,.0826,.1105;1.1938,1.001,-.3943;2.2887,.2524,1.6868;3.6503,1.0427,-.2195;-2.2328,.4184,.7714;-.1113,.5383,-.3701;-2.7463,-.2898,-.3245;-.9031,.8287,.7279;-.6073,-.1684,-1.45;-1.9311,-.5765,-1.4153;-3.0661,.7449,1.9713;-5.3241,.6246,-.7634;3.0233,-.5826,2.5915;4.2179,1.1044,-1.5342;-.4866,1.3847,1.5589;.0187,-.3897,-2.3034;-2.3374,-1.1265,-2.2537;-2.4483,1.1275,2.782;-3.8128,1.5067,1.7421;-3.6051,-.1297,2.3339;-5.2435,1.3766,.0189;-6.3728,.3495,-.8685;-4.9763,1.0375,-1.708;2.8333,-1.6365,2.3933;2.6753,-.3361,3.5903;4.0922,-.3846,2.5233;3.4962,1.4876,-2.2547;4.5694,.1245,-1.855;5.061,1.7867,-1.4752; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 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 1814 GEPOL Volume 1999.2683 GEPOL Surface-area 1090.9775 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1753.69809137 1534.63673369 -3288.33482507 -5464.82495832 2176.49013325 -0.02109454 -3502.54273201 1748.84464063 2.00277523 72.999989496659 72.999989496659 145.999978993318 -114.449738623249 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.2239 -2419.4512 -2103.4860 -524.8101 -524.5717 -524.5611 -281.7240 -281.0052 -280.9989 -280.4944 -280.3117 -279.9779 -279.9578 -279.8205 -279.8124 -279.2967 -218.7372 -218.0411 -184.7018 -163.0640 -162.9646 -162.8112 -162.3467 -162.1931 -162.1916 -134.4517 -134.4344 -134.3900 -33.4549 -32.0595 -31.7239 -27.0777 -24.9619 -24.3772 -23.9009 -23.0372 -22.4608 -22.1096 -21.9535 -20.7384 -19.5862 -19.3827 -18.2294 -17.4693 -17.2031 -16.3789 -16.1073 -15.8232 -15.5346 -15.3072 -15.1289 -14.9859 -14.5939 -14.3448 -14.0870 -14.0127 -13.7782 -13.6672 -13.2151 -12.8330 -12.5997 -12.3752 -12.1483 -11.8955 -11.7480 -11.6432 -11.3449 -11.1374 -9.6067 -9.5022 -9.2797 -9.0612 -8.5883 1.2622 1.5509 3.1501 3.2731 3.3543 3.5078 3.7296 3.7737 4.1027 4.2378 4.3431 4.4696 4.8151 4.9852 5.1739 5.3246 5.4566 5.5593 5.6375 5.7262 5.8433 5.9274 6.0538 6.1603 6.2859 6.5646 6.8132 7.0378 7.1921 7.3084 7.5316 7.5990 7.9362 7.9963 8.1105 8.2143 8.3129 8.5262 8.6850 8.7794 8.8686 9.0944 9.2521 9.3384 9.4899 9.7171 9.7786 10.0165 10.3428 10.5804 10.7237 11.0591 11.0783 11.2904 11.4027 11.5075 11.7575 11.9203 11.9683 12.1892 12.3042 12.4055 12.6052 12.7418 12.8510 13.0400 13.1042 13.3890 13.6330 13.6770 13.8437 13.9160 14.1424 14.2055 14.3365 14.4267 14.5263 14.6426 14.7338 14.9332 15.1458 15.2508 15.2991 15.3371 15.4139 15.6115 15.6911 15.8796 16.0569 16.3625 16.4288 16.5614 16.6440 16.9222 17.2343 17.2613 17.7178 18.0168 18.0562 18.3301 18.4705 18.5557 18.9595 19.3700 19.4327 19.6945 19.9938 20.1070 20.2807 20.6861 20.7979 20.9440 21.2444 21.3542 21.5120 21.7680 21.7976 22.2460 22.5108 22.6496 22.7341 22.7978 23.0250 23.4214 23.5358 23.8150 23.9544 24.1650 24.2516 24.7168 24.8812 25.2880 25.5412 25.8974 25.9532 26.1124 26.2853 26.6222 26.7415 26.9196 27.0588 27.3219 27.4847 27.5339 27.7577 27.9312 28.1804 28.2136 28.4443 28.5137 28.7603 28.8135 29.0144 29.2477 29.4354 29.4712 29.7202 30.0524 30.2475 30.4955 30.8656 30.9334 31.1523 31.3201 31.4732 31.5669 31.7523 31.9584 32.1670 32.4969 32.9341 33.0739 33.2837 33.5968 33.6519 33.9432 34.2064 34.4247 34.6415 34.9598 35.2604 35.2676 35.8052 35.9390 36.3412 36.6510 36.8559 36.9559 37.2644 37.5263 37.6909 38.1491 38.3466 38.6302 38.8882 39.1754 39.4585 39.5697 39.7642 39.8835 40.2509 40.3057 40.4910 40.6994 41.0576 41.1900 41.3071 41.4823 41.5889 41.6154 41.8496 41.9518 42.2330 42.4223 42.4704 42.7435 42.9825 43.0734 43.3625 43.5049 43.7098 43.7728 43.9196 43.9890 44.1656 44.2518 44.5416 44.7874 44.9381 45.0393 45.2296 45.2972 45.6715 45.8335 45.8822 46.1305 46.6693 46.9021 47.1362 47.3094 47.4432 47.6763 47.7088 47.9112 48.3271 48.3708 48.5456 48.6821 48.8956 49.0012 49.3615 49.5506 50.1003 50.4009 50.5690 50.9706 51.0886 51.2728 51.9407 52.1422 52.5510 52.8468 52.8966 53.6862 53.8378 54.2084 54.4104 54.7238 54.7298 54.8653 55.1645 55.3858 55.5774 56.2056 56.3207 56.4612 56.7989 57.4405 57.7140 58.0625 58.1513 58.8950 59.0401 59.5578 59.7504 60.2538 60.4869 60.8991 61.1593 61.8336 62.0070 62.4098 62.8348 63.0293 63.3303 63.5897 63.8209 64.2776 64.5856 64.6318 65.0178 65.4248 65.7073 66.1045 66.4755 66.9243 67.1415 67.7951 68.1059 68.3621 69.2656 69.3101 69.7045 70.6413 70.9087 71.3882 71.7842 72.0479 72.1269 72.2609 72.3583 72.4757 72.9470 73.1722 73.6593 74.1863 74.7605 75.0356 75.3369 75.5986 75.9819 76.3614 76.5696 76.7212 77.0919 77.4325 77.5572 77.9556 78.2520 78.2535 78.9320 78.9617 79.0019 79.1853 79.3771 79.6865 79.8596 80.1949 80.4092 80.5588 80.7884 81.2140 81.2606 81.5646 81.8108 81.9974 82.0754 82.2651 82.4088 82.7145 82.7736 82.9058 83.1867 83.4056 83.4780 83.7967 84.0739 84.2255 84.3658 84.4886 84.5435 84.7508 84.8240 85.4652 85.7357 85.8836 85.9965 86.4148 86.4601 86.7789 86.8488 87.2030 87.7675 87.9728 88.1404 88.4364 88.7463 89.0144 89.1212 89.4402 89.5778 89.7649 90.1279 90.1667 90.6277 90.9169 91.3812 91.7684 92.1651 92.7297 92.7942 92.8650 92.9488 93.1242 93.2919 93.5794 93.7468 94.0152 94.2883 94.5223 95.0782 95.5832 95.9444 96.4574 96.6314 96.7097 96.7715 97.1592 97.2865 97.4619 97.6180 97.9349 98.2934 98.5254 98.6189 98.7336 99.1134 99.1901 99.3938 99.5934 100.0537 100.0891 100.2791 100.5404 100.7191 100.8111 101.0375 101.2347 101.5435 101.8008 101.8911 102.1103 102.4642 103.2156 103.7415 103.8518 104.1603 104.2145 104.5872 105.0830 105.3340 106.0485 106.2763 106.3122 106.4309 106.6253 106.9988 107.3673 107.4621 107.5676 107.7315 108.0068 108.1956 108.4906 108.9748 109.6363 109.8633 110.0908 110.5026 111.2340 111.5791 111.8167 111.9023 112.0115 112.2972 112.5620 112.6380 112.7380 113.2769 113.4932 113.7116 114.0113 114.1098 114.2942 114.5260 114.6216 115.1626 115.6164 116.1748 116.3831 116.4693 116.6687 116.7540 117.0438 117.0871 117.4003 117.4904 117.5257 118.4553 118.5460 118.6413 118.7610 119.0867 119.1832 119.8781 120.2577 120.7013 121.0519 121.3257 121.8658 122.3992 124.2626 124.4524 124.7744 124.9281 125.2029 125.4918 126.1765 126.2800 126.4639 126.9552 127.1419 127.4132 127.5796 128.2332 128.5616 129.9861 130.2657 131.1531 131.6545 131.9035 132.6860 132.8519 132.9259 133.7254 134.1314 135.3928 136.2715 136.5287 136.6470 136.7342 137.3080 137.4484 137.8475 138.8802 139.1970 139.4135 139.4432 139.8087 141.1658 141.3026 141.5380 141.7573 141.7871 142.2335 142.6857 142.7454 142.7565 143.6195 144.0410 144.2851 144.6143 145.2726 145.5695 145.7030 146.1659 146.3310 146.6838 146.9532 147.1532 147.3258 147.5449 147.6382 147.8714 148.1748 148.3051 148.9630 150.0181 150.0693 150.6022 150.8855 151.2865 151.5383 151.8265 152.4926 153.1836 153.2718 153.6404 154.4367 154.7677 154.8512 155.1525 155.4022 155.6457 155.7568 156.0762 157.1058 157.6033 158.4541 159.5049 160.4386 160.6099 162.5162 162.6239 163.3117 165.4992 166.7468 167.1872 168.4467 169.3108 171.1875 172.0251 174.8873 179.1500 179.4557 181.0915 182.4040 183.1433 183.7965 184.7650 185.1480 186.6025 187.0504 187.2891 188.4387 188.7260 189.2182 189.3061 190.6202 190.7599 191.0220 191.4272 192.4352 194.7056 195.3871 197.9311 198.4819 198.8412 201.1399 201.7421 202.6753 215.9735 229.6144 231.5836 246.8801 247.2570 249.9254 257.1270 258.5006 263.2998 442.3412 520.4669 548.2163 612.7011 629.0449 631.5175 633.8940 636.6325 639.4003 642.2055 642.2911 647.7839 653.7131 1200.0355 1201.6837 1207.4645 -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 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 -0.140146 -0.454691 0.775359 -0.360508 -0.344923 -0.342245 0.033629 0.277607 -0.034536 -0.185662 -0.224973 -0.098097 -0.227698 -0.270788 -0.115257 -0.111185 0.137510 0.146567 0.131809 0.099639 0.108337 0.101326 0.117193 0.125965 0.118296 0.111387 0.129217 0.128758 0.127892 0.109123 0.131095 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 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 16.1401 16.4547 14.2246 8.3605 8.3449 8.3422 5.9664 5.7224 6.0345 6.1857 6.2250 6.0981 6.2277 6.2708 6.1153 6.1112 0.8625 0.8534 0.8682 0.9004 0.8917 0.8987 0.8828 0.8740 0.8817 0.8886 0.8708 0.8712 0.8721 0.8909 0.8689 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 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 -0.1401 -0.4547 0.7754 -0.3605 -0.3449 -0.3422 0.0336 0.2776 -0.0345 -0.1857 -0.2250 -0.0981 -0.2277 -0.2708 -0.1153 -0.1112 0.1375 0.1466 0.1318 0.0996 0.1083 0.1013 0.1172 0.1260 0.1183 0.1114 0.1292 0.1288 0.1279 0.1091 0.1311 2.2193 1.9864 5.4901 2.0949 2.1107 2.0985 3.6720 3.6939 3.7751 4.0354 4.0349 3.9520 3.8837 3.9672 3.8417 3.8360 1.0170 1.0085 1.0158 1.0065 0.9909 1.0095 0.9959 0.9987 0.9987 1.0006 0.9901 0.9860 0.9862 1.0009 0.9903 2.2193 1.9864 5.4901 2.0949 2.1107 2.0985 3.6720 3.6939 3.7751 4.0354 4.0349 3.9520 3.8837 3.9672 3.8417 3.8360 1.0170 1.0085 1.0158 1.0065 0.9909 1.0095 0.9959 0.9987 0.9987 1.0006 0.9901 0.9860 0.9862 1.0009 0.9903 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9868 1.0308 1.8218 1.1233 1.2067 1.2136 0.7881 0.8650 0.8648 1.3001 1.3946 0.9366 1.4420 1.3900 1.3794 0.9666 1.4346 0.9860 0.9772 0.9941 0.9769 0.9933 0.9765 0.9683 0.9758 0.9757 0.9766 0.9759 0.9762 0.9771 0.9761 0 8 0 13 1 2 2 3 2 4 2 5 3 7 4 14 5 15 6 8 6 9 6 12 7 9 7 10 8 11 9 16 10 11 10 17 11 18 12 19 12 20 12 21 13 22 13 23 13 24 14 25 14 26 14 27 15 28 15 29 15 30 -0.013489900 -1753.711581273117 -8.37024 8.67135 0.30111 6.10906 -4.66909 1.43997 4.00760 -3.63598 0.37162 1.51732 3.85673