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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 1 2 2 2 2 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 208.15089999999992 AuxInfo=1/0/N:12,10,14,11,9,8,13,7,6,5,2,3,4,1/E:(11,12)/CRV:5.3,7.3,9.2,10.1,11.1,12.1/rA:28nSO1O1OO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s1;s6s8;s8;s1;s9;s4s5s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s14;/rC:-2.4409,.5969,-.3035;-2.583,.1364,-1.6767;-3.6136,.9301,.4887;1.8682,-.8978,-.5385;4.0376,-.6342,-.7795;.7748,-.49,.1739;2.9859,.6177,.7951;-1.5192,-.6862,.6225;-.291,-1.1028,-.1448;-1.2872,-.26,2.0627;-1.3608,2.0235,-.3217;-.4349,-2.1933,-1.1536;3.0535,-.3002,-.1847;4.1843,1.2393,1.2987;-2.2356,-1.5153,.6018;-.8147,-1.0729,2.6122;-.6332,.606,2.1398;-2.2323,-.0275,2.5478;-1.8925,2.7817,-.8951;-1.1925,2.3885,.6878;-.4201,1.7873,-.8104;-1.3351,-2.0335,-1.7439;.4174,-2.2736,-1.8207;-.5491,-3.1476,-.6335;2.1115,.7511,1.2707;3.9086,2.1274,1.8619;4.832,1.5425,.4799;4.7535,.5777,1.9539; 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 842 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 641 ENuc 1120.2977415396 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 9.215e-05 Time for diagonalization 0.111 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.164 sec 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 208.15089999999992 AuxInfo=1/0/N:12,10,14,11,9,8,13,7,6,5,2,3,4,1/E:(11,12)/CRV:5.3,7.3,9.2,10.1,11.1,12.1/rA:28nSO1O1OO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s1;s6s8;s8;s1;s9;s4s5s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s14;/rC:-2.4409,.5969,-.3035;-2.583,.1364,-1.6767;-3.6136,.9301,.4887;1.8682,-.8978,-.5385;4.0376,-.6342,-.7795;.7748,-.49,.1739;2.9859,.6177,.795;-1.5192,-.6862,.6225;-.291,-1.1028,-.1448;-1.2872,-.26,2.0627;-1.3608,2.0235,-.3217;-.4349,-2.1933,-1.1536;3.0535,-.3002,-.1847;4.1843,1.2393,1.2987;-2.2356,-1.5153,.6018;-.8147,-1.0729,2.6122;-.6332,.606,2.1398;-2.2323,-.0275,2.5478;-1.8925,2.7817,-.8951;-1.1925,2.3885,.6878;-.4201,1.7873,-.8104;-1.3351,-2.0335,-1.7439;.4174,-2.2736,-1.8207;-.5491,-3.1476,-.6335;2.1115,.7511,1.2707;3.9086,2.1274,1.8619;4.832,1.5425,.4799;4.7535,.5777,1.9539; 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 4 208.15089999999992 AuxInfo=1/0/N:12,10,14,11,9,8,13,7,6,5,2,3,4,1/E:(11,12)/CRV:5.3,7.3,9.2,10.1,11.1,12.1/rA:28nSO1O1OO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s1;s6s8;s8;s1;s9;s4s5s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s14;/rC:-2.4409,.5969,-.3035;-2.583,.1364,-1.6767;-3.6136,.9301,.4887;1.8682,-.8978,-.5385;4.0376,-.6342,-.7795;.7748,-.49,.1739;2.9859,.6177,.7951;-1.5192,-.6862,.6225;-.291,-1.1028,-.1448;-1.2872,-.26,2.0627;-1.3608,2.0235,-.3217;-.4349,-2.1933,-1.1536;3.0535,-.3002,-.1847;4.1843,1.2393,1.2987;-2.2356,-1.5153,.6018;-.8147,-1.0729,2.6122;-.6332,.606,2.1398;-2.2323,-.0275,2.5478;-1.8925,2.7817,-.8951;-1.1925,2.3885,.6878;-.4201,1.7873,-.8104;-1.3351,-2.0335,-1.7439;.4174,-2.2736,-1.8207;-.5491,-3.1476,-.6335;2.1115,.7511,1.2707;3.9086,2.1274,1.8619;4.832,1.5425,.4799;4.7535,.5777,1.9539; -1083.82289565 1120.29774154 -2204.12063719 -3709.97631654 1505.85567935 -2163.97657543 1080.15367978 2.00339694 59.000123832686 59.000123832686 118.000247665373 -82.442834747435 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2425.7989 -525.5660 -523.3292 -523.3119 -522.5269 -394.6261 -393.3953 -283.7591 -281.9252 -281.5667 -280.9074 -280.7298 -280.3066 -280.0964 -223.5424 -167.8600 -167.8284 -167.8083 -34.7079 -33.4605 -31.7746 -30.5988 -28.8361 -28.2487 -25.6053 -24.3559 -23.7318 -22.7535 -21.8808 -20.5755 -19.2818 -19.1038 -17.6804 -17.2957 -16.7937 -16.4300 -16.2773 -15.8809 -15.7452 -15.2359 -15.1673 -14.7193 -14.6747 -14.5894 -14.4915 -14.1533 -13.8833 -13.7199 -13.3747 -13.2221 -12.9690 -12.0551 -11.7755 -11.3277 -11.0954 -10.9095 -10.5346 -10.0217 -9.9159 0.9673 2.3664 2.9422 3.2810 3.4724 3.5764 3.6920 3.9455 4.0382 4.2632 4.4475 4.5748 4.6305 5.0708 5.1204 5.2145 5.4428 5.7216 5.7651 5.9495 6.1829 6.3224 6.4181 6.4564 6.8461 7.0621 7.4877 7.7228 7.7701 8.0347 8.1583 8.2871 8.5482 8.9120 8.9905 9.0641 9.6881 9.7400 10.1084 10.2232 10.3755 10.5424 10.5752 10.8481 11.5888 11.6494 11.7845 12.2078 12.3743 12.5495 12.6659 12.8406 12.9835 13.1148 13.3502 13.4114 13.5224 13.6201 13.9114 14.0920 14.2327 14.2929 14.4233 14.6153 14.7212 14.8757 15.0908 15.2125 15.3007 15.4511 15.6418 15.9625 16.2205 16.3076 16.5671 16.6536 16.9178 17.2894 17.5240 17.7809 17.9744 18.3248 18.4780 18.5851 18.6856 18.9180 19.2910 19.6238 20.0184 20.0908 20.3231 20.6366 20.7682 21.1278 21.4353 21.7234 22.0087 22.1613 22.6069 22.9491 23.2107 23.3408 23.8553 23.9804 24.3860 24.8369 25.0602 25.2790 25.5106 25.7351 26.0186 26.1254 26.3831 26.6894 26.7101 27.1632 27.4476 27.6469 27.9430 28.0923 28.1986 28.4832 28.7704 28.8066 28.8868 29.2225 29.3145 29.6368 29.7394 29.9459 30.3424 30.6751 31.0397 31.1076 31.2065 31.7900 32.0563 32.3388 32.7210 32.7615 32.8372 33.1412 33.7574 34.2035 34.4046 34.5144 34.7048 35.0343 35.2762 35.7722 36.0543 36.6942 36.9565 37.1748 37.2628 37.7589 38.2056 38.3748 38.6211 39.0769 39.2389 39.4663 39.6871 39.8391 40.1284 40.2723 40.4693 40.8551 40.9377 41.2674 41.3844 41.5149 41.7346 41.9212 42.0689 42.2507 42.4629 42.6272 42.8038 43.0185 43.4175 43.6374 43.7786 43.9281 44.0602 44.2356 44.5443 44.5955 44.8800 45.4506 45.5430 45.7813 46.0871 46.2626 46.5325 46.9997 47.1318 47.5826 47.9030 48.4217 48.7202 48.9840 49.3089 49.3392 49.7245 50.2345 50.5666 51.0908 51.5476 52.2358 52.4954 53.1253 53.7635 54.2361 54.3859 54.5848 55.2775 55.4399 56.2470 56.6845 57.0960 57.2690 57.5130 58.0024 58.5412 59.0630 59.3356 60.1031 60.8879 61.2592 61.6775 62.0549 62.1986 62.6725 63.2653 63.4861 64.1462 64.2810 64.5376 65.2450 65.2580 65.7469 66.2913 66.6849 66.8047 67.5155 67.5959 67.8216 68.2602 68.8916 69.2509 69.3868 70.0302 70.5164 70.8470 71.3219 71.5998 71.9705 72.0643 72.3357 72.5511 72.8092 73.1836 73.3154 74.1558 74.4953 74.8363 75.2551 75.4855 75.8845 75.9314 76.4893 77.4462 77.6030 77.9468 78.2594 78.4173 78.6782 78.9499 79.2293 79.4732 79.5247 79.9465 80.5181 80.6799 81.0689 81.1379 81.4713 81.5986 81.9140 81.9639 82.2736 82.3474 82.6330 82.9538 83.1851 83.3762 83.6953 83.9875 84.3272 84.3628 84.7669 84.9641 85.0556 85.5375 85.6136 86.0624 86.4000 87.0303 87.1825 87.5277 87.6101 87.8917 88.1943 88.3606 88.6669 88.8086 89.1944 89.4178 89.5453 90.0860 90.1027 90.5760 90.7905 91.1467 91.3894 91.7865 92.0208 92.3345 92.4817 93.0377 93.5716 93.7858 93.8766 94.3317 94.4405 94.6695 94.9093 95.0719 95.4470 95.5384 95.6265 95.8707 96.1205 97.0009 97.1739 97.5251 97.6274 97.8460 97.9888 98.2361 98.4603 98.6730 98.8821 99.0374 99.3311 99.4440 99.7020 100.2465 100.4500 100.7662 101.2708 101.5073 101.8355 102.1490 102.3056 103.0645 103.2873 103.8083 104.8668 105.4426 105.5611 105.7012 105.8302 106.4449 106.7140 107.0639 107.4397 107.7721 107.8339 108.1692 108.5995 108.7915 109.1543 109.2949 109.6100 109.6776 109.9968 110.2794 110.6024 110.7013 111.1230 111.3265 111.8319 111.9604 112.3321 112.6876 112.9057 113.2365 113.3130 113.5917 113.8903 114.1474 114.5161 114.7482 114.8684 115.3631 115.5580 115.6634 115.9852 116.2061 116.3845 116.7849 117.1747 117.5917 117.9389 118.3855 118.4970 119.0986 119.5149 119.6800 120.3738 120.6342 120.6622 121.1176 121.8968 122.1972 122.7580 123.6910 124.2021 124.4709 125.3104 125.8992 126.0508 126.2775 127.3242 127.7013 127.9329 128.5098 128.8531 128.9425 129.0438 129.5946 130.6524 131.0828 131.2860 131.7573 132.3614 132.9279 133.0673 133.2791 134.0405 134.4410 135.0783 135.5758 136.2213 136.5362 137.4314 138.8205 139.0939 139.3324 139.7114 139.8121 140.5510 141.2497 141.4515 141.8292 142.1727 142.4359 142.5572 142.6121 142.7070 142.8606 142.9819 143.1358 143.2181 143.6949 143.9946 144.3120 144.6058 144.7236 144.8553 145.1023 145.3682 145.7068 145.7780 146.2570 146.3733 146.6506 147.0921 147.2737 147.3532 147.6506 147.8842 147.9783 148.1803 148.2457 148.5192 148.7500 149.1573 150.2553 150.5143 150.6267 150.9019 151.3759 151.6157 151.8265 152.8533 153.2708 153.3611 153.7005 153.8986 153.9666 154.1963 154.9184 155.0900 155.5812 155.9310 156.0591 156.3122 156.6985 157.1561 157.3201 157.7561 158.8626 159.0153 160.3977 161.6073 163.4218 164.7828 165.4246 166.8106 169.5259 171.0232 172.8564 174.6538 174.7928 176.7515 176.8087 178.0589 178.4246 179.7348 181.5127 182.0913 182.3114 184.8922 186.1407 186.3130 187.1268 187.9185 188.0685 188.9336 189.9331 190.8504 192.1270 193.1015 195.6972 196.5368 198.9335 199.1981 201.4045 202.5267 211.6470 212.3605 214.0581 261.0580 262.7510 275.1291 608.8774 629.5558 632.0128 643.1635 644.2913 645.4290 645.7666 647.9678 882.9663 898.7982 1192.3843 1197.3672 1199.3649 1207.2875 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.809992 -0.481158 -0.471350 -0.162303 -0.373444 -0.197406 -0.246148 -0.020918 0.100004 -0.295009 -0.298464 -0.235285 0.399758 -0.145875 0.114879 0.106645 0.075199 0.131764 0.140574 0.120776 0.133304 0.121250 0.112066 0.094933 0.155468 0.089916 0.113840 0.106994 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 15.1900 8.4812 8.4713 8.1623 8.3734 7.1974 7.2461 6.0209 5.9000 6.2950 6.2985 6.2353 5.6002 6.1459 0.8851 0.8934 0.9248 0.8682 0.8594 0.8792 0.8667 0.8787 0.8879 0.9051 0.8445 0.9101 0.8862 0.8930 16.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 0.8100 -0.4812 -0.4713 -0.1623 -0.3734 -0.1974 -0.2461 -0.0209 0.1000 -0.2950 -0.2985 -0.2353 0.3998 -0.1459 0.1149 0.1066 0.0752 0.1318 0.1406 0.1208 0.1333 0.1213 0.1121 0.0949 0.1555 0.0899 0.1138 0.1070 5.5790 1.9966 2.0161 2.0737 2.1554 2.8498 3.1325 3.8696 3.8467 3.9770 3.9095 3.9338 4.4376 3.9148 1.0223 1.0029 1.0059 1.0141 1.0185 1.0065 1.0114 1.0181 1.0201 1.0013 1.0400 0.9989 1.0032 0.9905 5.5790 1.9966 2.0161 2.0737 2.1554 2.8498 3.1325 3.8696 3.8467 3.9770 3.9095 3.9338 4.4376 3.9148 1.0223 1.0029 1.0059 1.0141 1.0185 1.0065 1.0114 1.0181 1.0201 1.0013 1.0400 0.9989 1.0032 0.9905 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.8163 1.8554 0.8377 0.8961 0.8670 1.0894 2.0406 1.8017 1.2403 0.9245 0.9602 0.9498 0.9479 0.9780 0.9555 0.9824 0.9827 0.9913 0.9587 0.9645 0.9583 0.9764 0.9905 0.9684 0.9848 0.9817 0.9866 0 1 0 2 0 7 0 10 3 5 3 12 4 12 5 8 6 12 6 13 6 24 7 8 7 9 7 14 8 11 9 15 9 16 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 25 13 26 13 27 -0.012823288 -1083.835718938152 4.35393 -4.16502 0.18891 2.27770 -1.79188 0.48583 7.82360 -6.23722 1.58638 1.66982 4.24436