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:-1.5121,2.4692,-.4148;.9291,-.4468,.5813;1.7849,-1.8634,-.9562;3.0929,-.351,.1248;-1.225,-.2919,-.4493;-.8551,.9583,-1.1898;-.3378,-.9621,.385;-2.5147,-.8131,-.563;-.7016,-2.1076,1.0772;-2.8952,-1.9567,.1178;-.5282,2.5695,1.1059;-1.9862,-2.6062,.9448;.9144,2.981,.8858;1.9403,-.9586,-.1612;4.3048,-.6504,-.6021;.219,1.059,-1.341;-1.3063,.9428,-2.183;-3.2267,-.3085,-1.2051;.0174,-2.5968,1.7223;-1.0422,3.3094,1.7218;-.6012,1.6229,1.6439;-3.9006,-2.3405,.0071;-2.2748,-3.4988,1.4835;1.4379,2.3078,.2071;.9749,3.9859,.4688;1.4555,2.9765,1.8337;3.0709,.4774,.7001;4.4677,-1.7228,-.6624;5.1429,-.2165,-.0664;4.2953,-.2407,-1.6122; 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 1131.8652431216 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 6.436e-06 Time for diagonalization 0.267 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.350 sec Total time needed 0.687 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:-1.5121,2.4692,-.4148;.9291,-.4468,.5813;1.7849,-1.8634,-.9562;3.0929,-.351,.1248;-1.225,-.2919,-.4493;-.8551,.9583,-1.1898;-.3378,-.9621,.385;-2.5147,-.8131,-.563;-.7016,-2.1076,1.0772;-2.8952,-1.9567,.1178;-.5282,2.5695,1.1059;-1.9862,-2.6062,.9448;.9144,2.981,.8858;1.9403,-.9586,-.1612;4.3048,-.6504,-.6021;.219,1.059,-1.341;-1.3063,.9428,-2.183;-3.2267,-.3085,-1.2051;.0174,-2.5968,1.7223;-1.0422,3.3094,1.7218;-.6012,1.6229,1.6439;-3.9006,-2.3405,.0071;-2.2748,-3.4988,1.4835;1.4379,2.3078,.2071;.9749,3.9859,.4688;1.4555,2.9765,1.8337;3.0709,.4774,.7001;4.4677,-1.7228,-.6624;5.1429,-.2165,-.0664;4.2953,-.2407,-1.6122; 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" 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:-1.5121,2.4692,-.4148;.9291,-.4468,.5813;1.7849,-1.8634,-.9562;3.0929,-.351,.1248;-1.225,-.2919,-.4493;-.8551,.9583,-1.1898;-.3378,-.9621,.385;-2.5147,-.8131,-.563;-.7016,-2.1076,1.0772;-2.8952,-1.9567,.1178;-.5282,2.5695,1.1059;-1.9862,-2.6062,.9448;.9144,2.981,.8858;1.9403,-.9586,-.1612;4.3048,-.6504,-.6021;.219,1.059,-1.341;-1.3063,.9428,-2.183;-3.2267,-.3085,-1.2051;.0174,-2.5968,1.7223;-1.0422,3.3094,1.7218;-.6012,1.6229,1.6439;-3.9006,-2.3405,.0071;-2.2748,-3.4988,1.4835;1.4379,2.3078,.2071;.9749,3.9859,.4688;1.4555,2.9765,1.8337;3.0709,.4774,.7001;4.4677,-1.7228,-.6624;5.1429,-.2165,-.0664;4.2953,-.2407,-1.6122; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1789 GEPOL Volume 1664.9296 GEPOL Surface-area 964.6692 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1031.70913408 1131.86524312 -2163.57437720 -3659.55896774 1495.98459054 -0.03326278 -2059.92908161 1028.21994753 2.00339342 60.000071178552 60.000071178552 120.000142357103 -80.623958811802 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 -2420.0693 -524.8449 -522.8966 -393.2270 -283.9733 -281.5012 -280.3727 -280.2462 -280.1783 -280.1290 -279.8205 -279.7939 -279.7913 -279.7252 -279.1494 -218.5798 -162.9093 -162.8032 -162.6544 -33.9721 -31.3035 -28.7298 -26.8821 -25.3168 -24.1922 -23.8971 -22.7995 -22.3280 -20.9383 -20.2424 -19.6299 -18.8819 -18.5526 -18.0696 -16.6972 -16.5610 -16.1734 -15.4995 -15.2721 -15.0593 -14.7862 -14.5426 -14.2517 -14.1646 -13.9562 -13.4740 -13.3142 -13.2246 -12.8704 -12.4516 -12.2901 -12.2348 -11.7056 -11.3022 -10.9125 -10.6749 -9.8294 -9.4056 -9.1590 -8.4446 1.3870 1.6954 3.1261 3.2938 3.3607 3.9538 4.0097 4.1258 4.4425 4.5617 4.6914 4.8797 5.1908 5.3063 5.4029 5.6465 5.8328 5.8518 5.9659 6.2200 6.3173 6.3963 6.7859 6.9196 7.1628 7.2824 7.5399 7.7122 7.7910 7.9143 8.2079 8.3879 8.5720 8.5960 8.7980 8.8730 9.2840 9.3917 9.4172 9.6422 9.7785 10.0287 10.2388 10.3083 10.4775 10.7814 10.8556 11.0624 11.4092 11.5309 11.6520 11.9611 12.0278 12.1991 12.2975 12.6824 12.7869 12.8416 12.9221 13.2487 13.2588 13.4569 13.4860 13.6869 13.9216 13.9991 14.1616 14.2773 14.4568 14.5718 14.6666 14.8273 14.9568 15.1536 15.2290 15.4240 15.5708 15.8841 15.9193 15.9973 16.1528 16.2591 16.5474 16.6673 16.9232 17.2574 17.5009 17.7132 17.7432 17.9897 18.1837 18.4363 18.4618 18.6392 18.8139 19.0480 19.3290 19.5686 20.1577 20.3585 20.5439 20.6824 21.2998 21.4933 21.5230 21.6044 21.8051 22.1809 22.3886 22.6746 22.8867 23.2137 23.3900 23.6851 23.9235 24.2664 24.3735 24.7900 24.9926 25.2394 25.5157 25.7354 25.8449 25.9243 26.3099 26.4386 26.6987 26.8514 27.1039 27.4374 27.7625 27.8946 27.9801 28.4452 28.7476 28.9979 29.0370 29.2854 29.4801 29.5459 29.7211 29.8149 30.0906 30.2967 30.3651 30.4741 30.7796 30.8532 31.3493 31.4894 31.6923 31.8452 32.2119 32.4665 32.6591 32.8937 33.0868 33.3214 33.7161 33.8856 33.9866 34.3159 34.6721 35.1234 35.2448 35.3283 35.5786 35.9172 36.1153 36.3169 36.3753 36.9945 37.0953 37.2377 37.5913 38.0043 38.2127 38.3598 38.6912 38.7647 38.8235 39.1375 39.5176 39.6738 40.0515 40.2086 40.4880 40.5543 40.8892 41.1618 41.3893 41.6359 41.7439 41.9291 42.2765 42.4574 42.5935 42.6049 42.7213 43.3481 43.5288 43.6699 43.8523 44.1132 44.3246 44.3809 44.5386 44.9495 45.0674 45.2762 45.4149 45.6065 45.9017 46.0082 46.3517 46.7630 47.0387 47.0690 47.2590 47.4845 47.7604 47.9840 48.2814 48.6202 48.7522 49.1936 49.5630 50.0110 50.0631 50.1480 50.3133 50.7616 51.2481 51.4068 51.8266 52.1297 52.3171 52.5889 53.2500 53.5154 53.8284 54.1256 54.4104 55.0081 55.2508 55.7367 56.0040 56.4168 57.0136 57.0591 57.3433 57.5854 58.1081 58.4083 58.8572 59.0619 59.3549 59.6351 59.9095 60.3885 60.5362 61.1335 61.4804 61.8737 61.9683 62.5745 63.3939 63.8602 64.3582 64.7596 65.1712 65.2751 65.7819 66.0456 66.9537 67.5025 67.7722 68.0734 68.2034 68.6396 68.9533 69.7811 70.2451 70.5549 70.9564 72.0148 72.1389 72.2125 72.7703 72.9385 73.0019 73.3081 73.9727 74.5215 74.6990 74.7477 75.0897 75.2451 75.6346 76.0041 76.2144 76.3721 76.4719 77.5291 77.6872 77.9184 78.3169 78.4640 78.7947 78.9026 78.9837 79.6713 79.6820 80.1729 80.3740 80.5157 80.8008 80.9340 81.3393 81.4379 81.8889 82.0267 82.2944 82.3667 82.6168 82.8800 83.0791 83.1777 83.4117 83.4912 83.7577 83.9162 84.4052 84.7818 85.0318 85.2545 85.3008 85.6074 85.6688 85.8896 86.2024 86.3339 86.5735 86.9776 86.9901 87.2185 87.5664 87.6387 87.8456 88.0636 88.2433 88.3609 88.7689 89.0058 89.0409 89.2588 89.7245 89.9468 90.2227 90.3159 90.4230 90.7573 90.8814 91.1629 91.2444 91.6941 91.7555 91.9515 92.4752 92.7773 92.9209 93.0079 93.2701 93.4992 93.7848 94.1321 94.3080 94.3934 94.8922 95.1066 95.2065 95.4592 95.8651 96.1343 96.2706 96.3769 96.7551 96.9991 97.3114 97.4844 97.5269 97.6743 97.8483 98.0655 98.5088 98.8940 98.9802 99.3039 99.4820 99.7390 100.0598 100.2232 100.6723 100.9338 101.0890 101.2659 101.7412 101.8402 102.0302 102.3288 102.5704 102.7916 103.2047 103.2839 103.3055 103.5791 104.0491 104.2791 104.6654 104.8843 105.4723 105.7094 105.9872 106.3208 106.3638 106.4817 106.7032 106.9070 107.1151 107.4516 107.4918 107.9736 108.0687 108.2473 108.6790 108.9334 109.2177 109.4852 109.6914 110.0312 110.5944 110.8053 111.0141 111.2197 111.4694 111.5938 111.9862 112.4559 112.7977 113.2347 113.3120 113.6110 113.9638 114.0514 114.2826 114.5412 114.7925 115.0609 115.4877 115.5890 115.8986 116.1880 116.2477 116.3679 116.5836 116.9625 117.5639 117.6316 117.9734 118.0644 118.4332 118.6765 118.9542 119.0921 119.1817 119.5420 119.7946 120.0319 120.3215 120.4316 120.5992 120.7189 121.2566 121.8968 121.9344 122.4883 123.0336 123.4315 123.9459 124.0700 124.6405 124.9796 125.3391 126.2631 126.8938 127.4909 127.5137 128.1868 128.7800 129.1015 129.3154 129.6117 129.9730 130.0815 130.4293 130.6131 131.0100 131.4445 131.6604 131.8809 132.1810 132.3530 133.4789 133.7231 134.6070 134.8083 135.3673 135.4243 135.4695 136.4908 136.8457 137.2030 137.4034 137.5349 137.6892 137.9885 139.6516 139.8713 140.2478 141.1025 141.7267 142.0558 142.6283 142.9550 143.3607 143.9038 144.2560 144.5752 144.8593 145.6893 145.9423 146.1844 146.4689 146.7125 147.1078 147.5053 147.9419 148.3179 148.4154 148.7210 148.8845 149.0282 149.1179 149.7500 150.3972 150.4651 150.7865 150.9075 151.3230 151.5311 152.4472 152.6759 153.0873 153.5076 153.6053 153.9488 154.2539 154.5917 155.0120 155.9687 156.3067 157.5034 157.9358 158.5658 158.8221 159.2299 160.4158 160.8117 162.7508 163.9390 164.8775 166.7697 167.5916 168.5390 170.2590 171.8772 174.5010 175.8154 176.8330 178.4948 178.8574 180.5867 181.4615 184.9059 187.3463 188.2540 188.6166 188.7832 189.8718 189.9768 192.2984 193.4997 195.2982 196.1348 198.7548 199.5569 204.6518 207.3606 248.5463 257.1712 262.5175 538.5509 617.3563 631.5973 633.5110 633.9100 634.9192 636.0229 638.4229 645.2676 646.2409 646.9185 657.1406 899.7339 1198.1606 1212.9112 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 -0.183699 -0.342808 -0.547597 -0.225540 0.061415 -0.149568 0.186704 -0.208921 -0.156087 -0.150223 -0.106746 -0.168571 -0.256690 0.514428 -0.160507 0.126953 0.142935 0.140837 0.157415 0.116973 0.096830 0.162150 0.162201 0.066495 0.086853 0.099188 0.197518 0.106435 0.115435 0.116189 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 16.1837 8.3428 8.5476 7.2255 5.9386 6.1496 5.8133 6.2089 6.1561 6.1502 6.1067 6.1686 6.2567 5.4856 6.1605 0.8730 0.8571 0.8592 0.8426 0.8830 0.9032 0.8378 0.8378 0.9335 0.9131 0.9008 0.8025 0.8936 0.8846 0.8838 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 -0.1837 -0.3428 -0.5476 -0.2255 0.0614 -0.1496 0.1867 -0.2089 -0.1561 -0.1502 -0.1067 -0.1686 -0.2567 0.5144 -0.1605 0.1270 0.1429 0.1408 0.1574 0.1170 0.0968 0.1622 0.1622 0.0665 0.0869 0.0992 0.1975 0.1064 0.1154 0.1162 2.1364 2.0499 1.9556 3.2192 3.5604 3.8998 3.6624 3.9823 3.9891 3.8842 3.9276 3.9130 3.9186 4.2651 3.9002 1.0097 0.9968 1.0059 0.9952 1.0021 1.0144 0.9883 0.9880 1.0123 1.0151 1.0038 0.9960 0.9981 0.9976 0.9882 2.1364 2.0499 1.9556 3.2192 3.5604 3.8998 3.6624 3.9823 3.9891 3.8842 3.9276 3.9130 3.9186 4.2651 3.9002 1.0097 0.9968 1.0059 0.9952 1.0021 1.0144 0.9883 0.9880 1.0123 1.0151 1.0038 0.9960 0.9981 0.9976 0.9882 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0046 1.0166 0.8350 1.0941 1.8116 1.3230 0.9124 0.9547 0.8570 1.3257 1.3502 1.0210 0.9752 1.4295 1.4574 0.9857 1.4314 0.9734 1.3891 0.9821 0.9354 0.9772 0.9903 0.9800 0.9904 0.9931 0.9853 0.9825 0.9808 0.9834 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 -0.013802121 -1031.722936196898 8.26499 -6.99277 1.27221 5.48148 -4.65705 0.82443 2.31834 -1.26804 1.05030 1.84427 4.68777