Orca 5.0.3 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 S O O N C 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 2 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.4281,1.7973,-.8479;.6465,-.8801,.9284;1.5685,-1.2713,-1.1028;2.73,-.2402,.5493;-1.5908,-.3368,.3638;-1.3056,1.1142,.5981;-.593,-1.2985,.5015;-2.8594,-.7663,-.0147;-.841,-2.6428,.2847;-3.1241,-2.1088,-.2411;.1669,3.3696,-.1606;-2.1145,-3.048,-.0871;1.3706,3.2276,.7498;1.65,-.8174,.0152;3.9005,.0335,-.2494;-2.2384,1.6588,.7475;-.6924,1.2563,1.4888;-3.6487,-.0333,-.1304;-.0495,-3.3695,.4179;.4136,3.9893,-1.0247;-.6614,3.8649,.3502;-4.1186,-2.421,-.5318;-2.314,-4.098,-.2566;1.1616,2.5853,1.606;2.2239,2.8131,.2132;1.6634,4.2044,1.1407;2.6468,.2074,1.4482;4.2921,-.8756,-.7048;4.671,.4403,.4005;3.7035,.759,-1.0414; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1142.5189879532 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 6.644e-06 Time for diagonalization 0.162 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.124 sec Total time needed 0.295 sec 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.4281,1.7973,-.8479;.6465,-.8801,.9284;1.5685,-1.2713,-1.1028;2.73,-.2402,.5493;-1.5908,-.3368,.3638;-1.3056,1.1142,.5981;-.593,-1.2985,.5015;-2.8594,-.7663,-.0147;-.841,-2.6428,.2847;-3.1241,-2.1088,-.2411;.1669,3.3696,-.1606;-2.1145,-3.048,-.0871;1.3706,3.2276,.7498;1.65,-.8174,.0152;3.9005,.0335,-.2494;-2.2384,1.6588,.7475;-.6924,1.2563,1.4888;-3.6487,-.0333,-.1304;-.0495,-3.3695,.4179;.4136,3.9893,-1.0247;-.6614,3.8649,.3502;-4.1186,-2.421,-.5318;-2.314,-4.098,-.2566;1.1616,2.5853,1.606;2.2239,2.8131,.2132;1.6634,4.2044,1.1407;2.6468,.2074,1.4482;4.2921,-.8756,-.7048;4.671,.4403,.4005;3.7035,.759,-1.0414; 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 "1-OCTANOL" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.4281,1.7973,-.8479;.6465,-.8801,.9284;1.5685,-1.2713,-1.1028;2.73,-.2402,.5493;-1.5908,-.3368,.3638;-1.3056,1.1142,.5981;-.593,-1.2985,.5015;-2.8594,-.7663,-.0147;-.841,-2.6428,.2847;-3.1241,-2.1088,-.2411;.1669,3.3696,-.1606;-2.1145,-3.048,-.0871;1.3706,3.2276,.7498;1.65,-.8174,.0152;3.9005,.0335,-.2494;-2.2384,1.6588,.7475;-.6924,1.2563,1.4888;-3.6487,-.0333,-.1304;-.0495,-3.3695,.4179;.4136,3.9893,-1.0247;-.6614,3.8649,.3502;-4.1186,-2.421,-.5318;-2.314,-4.098,-.2566;1.1616,2.5853,1.606;2.2239,2.8131,.2132;1.6634,4.2044,1.1407;2.6468,.2074,1.4482;4.2921,-.8756,-.7048;4.671,.4403,.4005;3.7035,.759,-1.0414; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1760 GEPOL Volume 1656.7812 GEPOL Surface-area 932.3015 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1031.71357347 1142.51898795 -2174.23256142 -3681.43166210 1507.19910068 -0.02948617 -2059.94429412 1028.23072066 2.00338723 60.000001709079 60.000001709079 120.000003418158 -80.624435843736 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.0468 -524.7577 -522.7210 -393.1379 -283.8323 -281.4625 -280.3568 -280.2625 -280.1793 -280.1740 -279.8035 -279.7962 -279.7850 -279.7110 -279.2202 -218.5600 -162.8846 -162.7863 -162.6347 -33.8627 -31.2214 -28.6437 -26.8661 -25.3133 -24.2636 -23.8595 -22.7761 -22.2748 -20.9093 -20.2758 -19.4478 -18.8581 -18.6669 -18.0178 -16.6515 -16.4665 -16.1078 -15.4794 -15.1737 -15.0421 -14.7571 -14.6866 -14.2619 -13.9655 -13.8928 -13.5312 -13.3281 -13.1881 -12.8634 -12.4818 -12.3855 -12.1939 -11.6900 -11.1749 -10.7981 -10.6562 -9.7744 -9.3292 -9.0841 -8.4402 1.5083 1.6645 2.9422 3.2251 3.4625 3.8280 3.9666 4.1615 4.5457 4.5582 4.7083 4.9466 5.1431 5.2954 5.4249 5.5749 5.8501 5.8889 5.9493 6.2396 6.3671 6.7237 6.7926 6.9704 7.2972 7.4048 7.5179 7.6867 7.8171 8.0153 8.2627 8.3063 8.5692 8.7127 8.7819 8.9100 9.0360 9.2922 9.4187 9.7968 10.0142 10.1056 10.2260 10.4366 10.6670 10.6872 10.8680 11.1185 11.3556 11.5922 11.7610 11.8863 12.1902 12.2375 12.3099 12.5791 12.7718 12.8053 12.9285 13.0307 13.4172 13.5997 13.7128 13.7315 13.9451 14.0422 14.2592 14.3961 14.4878 14.6578 14.7363 14.8016 15.0863 15.1920 15.4271 15.5765 15.6664 15.8110 15.9158 15.9591 16.2633 16.4290 16.6518 16.7910 16.8832 17.3318 17.3787 17.5316 17.6379 17.7679 17.9741 18.1723 18.6549 18.7944 19.2110 19.3078 19.5545 19.7790 19.8751 20.4362 20.5463 20.9931 21.2877 21.3939 21.6743 21.9735 22.2387 22.3284 22.4534 22.7010 22.9548 23.3419 23.5182 23.6421 23.7814 24.3053 24.4560 24.7101 24.7306 25.1805 25.6371 25.7214 25.8073 26.0486 26.3678 26.6064 26.8489 27.0337 27.3401 27.3954 27.5726 27.8259 28.0270 28.1882 28.3146 28.4155 28.7647 28.9882 29.2705 29.5464 29.7867 29.8270 30.0703 30.2636 30.4387 30.7725 30.8414 31.1393 31.2979 31.3076 31.5654 31.9259 32.0934 32.2324 32.5594 32.8491 33.0790 33.2432 33.5034 33.7665 34.1481 34.4620 34.7032 34.8937 35.0265 35.2149 35.4861 35.8017 35.8954 36.1189 36.3398 36.7004 36.7739 37.2854 37.4917 38.0021 38.0999 38.4538 38.5785 38.8127 38.9802 39.3057 39.5057 39.8045 40.0970 40.2227 40.2418 40.5075 40.6303 40.9796 41.1456 41.2565 41.6497 41.9057 41.9305 42.0458 42.3919 42.6063 42.7727 42.9004 43.1588 43.5400 43.7621 43.8250 44.0998 44.2860 44.4895 44.7893 44.9445 45.1458 45.3733 45.5395 45.9085 46.0586 46.3222 46.5603 46.8221 46.9244 47.3636 47.7059 48.0636 48.1378 48.3500 48.5349 48.8678 49.1306 49.4794 49.6238 49.9430 50.1554 50.5041 50.7896 51.0501 51.3987 51.9130 52.1564 52.5438 53.0487 53.3340 53.7108 53.9262 54.6828 54.9738 55.0873 55.6275 55.7936 56.3095 56.3685 56.5363 56.8287 57.3600 57.6376 57.8856 58.3538 58.4462 59.1131 59.2730 59.5713 59.7280 60.1378 60.4809 60.8266 61.3811 61.7737 62.4394 63.0443 63.3119 64.5552 64.6983 65.1474 65.2451 65.4411 66.1505 66.4197 66.7673 67.1553 67.4133 67.8649 68.0642 68.5066 68.9100 69.2915 69.8683 70.1904 70.9159 71.3407 71.9317 72.4359 72.8024 73.0736 73.1340 73.5002 73.7375 74.2394 74.4153 74.7610 74.9856 75.1588 75.8118 76.0458 76.1575 76.3683 76.5659 77.4370 77.8250 78.1854 78.4467 78.6731 78.8987 78.9919 79.5240 79.5647 80.0056 80.0245 80.3312 80.6009 80.8966 81.3514 81.5853 81.6967 81.9224 82.0164 82.2240 82.3517 82.6967 82.8561 82.9631 83.2274 83.4431 83.5100 83.6339 83.8588 84.4215 84.5179 84.7273 85.0593 85.2381 85.5258 85.7436 85.8544 86.0145 86.1344 86.2649 86.3844 86.7364 87.0387 87.2786 87.5087 87.8284 87.8834 88.0971 88.3221 88.5978 88.8497 89.1478 89.2584 89.3824 89.4136 89.7144 90.0659 90.2881 90.4657 90.7052 91.1453 91.2215 91.4596 91.6567 91.9113 92.1047 92.5791 92.8393 93.0285 93.4008 93.6953 93.9468 94.2727 94.4529 94.5222 94.7556 95.0528 95.2867 95.7161 95.8394 96.0372 96.0693 96.5167 96.6733 97.2417 97.3994 97.6369 97.8688 97.9633 98.2059 98.2373 98.2748 98.3462 99.0038 99.2462 99.4266 99.6237 99.9667 100.1560 100.5131 100.6784 100.9657 101.0705 101.3482 101.7117 101.8063 102.0722 102.3654 102.7008 103.0663 103.2641 103.5486 104.0736 104.2064 104.3314 104.4421 104.6026 105.2281 105.4744 105.7561 106.0604 106.2977 106.4247 106.5638 106.9561 107.0742 107.3015 107.5191 107.8745 108.1065 108.3017 108.6000 108.7440 109.2950 109.6380 109.9953 110.1796 110.5089 110.7494 110.8595 111.0209 111.3362 111.4391 111.6595 112.3135 112.6493 113.0648 113.3498 113.6316 113.9518 114.0770 114.2655 114.5630 114.7100 115.0088 115.1441 115.2850 115.7405 116.1208 116.5723 116.6088 116.7040 117.1632 117.3121 117.5731 117.7334 117.9995 118.4240 118.5134 118.7450 119.0324 119.2569 119.3928 119.5737 120.0209 120.1438 120.4698 120.5348 120.6653 121.2969 121.5771 122.1937 122.2877 122.9023 123.3735 123.7721 124.3463 124.4292 124.9238 125.0433 125.8325 126.6065 127.3403 127.7651 128.2110 128.4611 128.6959 129.1854 129.7007 129.7823 130.0174 130.4223 130.5828 131.1881 131.3064 131.8939 131.9149 132.4442 132.6761 133.3256 133.6901 134.5493 134.6467 134.8912 135.3604 135.7472 136.4335 136.8141 136.9795 137.3243 137.4211 137.7914 138.0254 139.2849 139.6768 140.0796 141.2959 141.4960 141.8595 142.2323 143.2338 143.5770 143.7484 144.3015 144.5154 144.9538 145.3399 146.0077 146.1584 146.3418 146.8280 147.2738 147.5988 147.9498 148.0282 148.3450 148.5979 148.8317 149.2220 149.4973 149.7841 150.0440 150.3692 150.6233 150.8985 151.1951 151.5552 152.5964 152.6984 152.9244 153.4597 153.8151 154.3751 154.6943 154.8528 155.1898 155.9345 156.4032 157.2513 157.5607 157.8091 158.5998 158.8648 159.9760 161.1870 162.7860 164.0456 165.0418 166.9537 167.3882 168.9622 170.5100 171.7832 174.2587 175.8978 176.7780 178.7629 179.0115 180.7887 181.6060 184.9139 187.4185 187.7164 188.6128 189.9246 189.9484 191.4687 192.7351 193.7298 195.2539 196.8479 198.6151 199.5058 205.0992 207.2218 249.4857 256.9587 262.5183 540.2152 615.6986 631.7331 633.4511 634.2855 635.0272 636.2225 638.3400 645.2207 646.4238 647.0635 657.2294 899.6552 1199.5735 1212.0618 -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 S O O N C 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 -0.161399 -0.336835 -0.500146 -0.215666 -0.023368 -0.097942 0.182868 -0.173760 -0.139183 -0.144880 -0.089920 -0.161861 -0.265063 0.468140 -0.165805 0.116861 0.122582 0.139607 0.147681 0.105233 0.095056 0.157071 0.157391 0.081155 0.077682 0.101821 0.184426 0.115193 0.115793 0.107266 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 S O O N C 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 16.1614 8.3368 8.5001 7.2157 6.0234 6.0979 5.8171 6.1738 6.1392 6.1449 6.0899 6.1619 6.2651 5.5319 6.1658 0.8831 0.8774 0.8604 0.8523 0.8948 0.9049 0.8429 0.8426 0.9188 0.9223 0.8982 0.8156 0.8848 0.8842 0.8927 16.0000 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 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 -0.1614 -0.3368 -0.5001 -0.2157 -0.0234 -0.0979 0.1829 -0.1738 -0.1392 -0.1449 -0.0899 -0.1619 -0.2651 0.4681 -0.1658 0.1169 0.1226 0.1396 0.1477 0.1052 0.0951 0.1571 0.1574 0.0812 0.0777 0.1018 0.1844 0.1152 0.1158 0.1073 2.1768 2.0725 2.0065 3.1909 3.7147 3.9534 3.7933 3.9549 3.9652 3.8869 3.9336 3.9039 3.9348 4.3325 3.9012 1.0070 0.9986 1.0024 1.0002 1.0029 1.0092 0.9902 0.9899 1.0025 1.0075 1.0080 1.0073 0.9966 0.9962 0.9909 2.1768 2.0725 2.0065 3.1909 3.7147 3.9534 3.7933 3.9549 3.9652 3.8869 3.9336 3.9039 3.9348 4.3325 3.9012 1.0070 0.9986 1.0024 1.0002 1.0029 1.0092 0.9902 0.9899 1.0025 1.0075 1.0080 1.0073 0.9966 0.9962 0.9909 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0194 1.0099 0.8903 1.0788 1.8636 1.3025 0.9111 0.9625 0.9377 1.3510 1.3764 0.9923 0.9859 1.4384 1.4394 0.9846 1.4041 0.9784 1.4054 0.9825 0.9405 0.9793 0.9921 0.9784 0.9905 0.9942 0.9853 0.9822 0.9807 0.9853 0 5 0 10 1 6 1 13 2 13 3 13 3 14 3 26 4 5 4 6 4 7 5 15 5 16 6 8 7 9 7 17 8 11 8 18 9 11 9 21 10 12 10 19 10 20 11 22 12 23 12 24 12 25 14 27 14 28 14 29 -0.013658633 -1031.727232101573 6.49483 -6.07606 0.41878 10.74307 -9.37932 1.36375 3.70501 -1.81197 1.89304 2.37040 6.02508