Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.1334,-1.3052,-.0014;-2.637,-2.9146,-.3792;.8453,.7439,.226;1.8036,1.8764,.5759;-.5177,1.2528,-.2276;3.1439,1.409,1.1377;-1.4868,.1619,-.6714;3.9634,.5138,.2106;-1.8797,-.7914,.4635;4.3124,1.1641,-1.1211;-2.8891,-1.8025,-.0058;1.2727,.12,-.5658;.7359,.0912,1.0982;1.9642,2.5013,-.3082;1.3265,2.5296,1.3132;-.9761,1.8392,.5759;-.3766,1.9477,-1.061;3.7409,2.2882,1.3989;2.9672,.8765,2.0775;-1.0421,-.4145,-1.4874;-2.3876,.6295,-1.0755;3.4323,-.425,.0309;4.8854,.2337,.7264;-2.2868,-.2141,1.2969;-1.0082,-1.3369,.8236;3.4254,1.361,-1.7248;4.9681,.5246,-1.7123;4.8265,2.1159,-.9746;-4.7279,-1.9829,-.3491; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 616.2158834405 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 5.094e-05 Time for diagonalization 0.122 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.184 sec 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.1334,-1.3052,-.0014;-2.637,-2.9146,-.3792;.8453,.7439,.226;1.8036,1.8764,.5759;-.5177,1.2528,-.2276;3.1439,1.409,1.1377;-1.4868,.1619,-.6714;3.9634,.5138,.2106;-1.8797,-.7914,.4635;4.3124,1.1641,-1.1211;-2.8891,-1.8025,-.0058;1.2727,.12,-.5658;.7359,.0912,1.0982;1.9642,2.5013,-.3082;1.3265,2.5296,1.3132;-.9761,1.8392,.5759;-.3766,1.9477,-1.061;3.7409,2.2882,1.3989;2.9672,.8765,2.0775;-1.0421,-.4145,-1.4874;-2.3876,.6295,-1.0755;3.4323,-.425,.0309;4.8854,.2337,.7264;-2.2868,-.2141,1.2969;-1.0082,-1.3369,.8236;3.4254,1.361,-1.7248;4.9681,.5246,-1.7123;4.8265,2.1159,-.9746;-4.7279,-1.9829,-.3491; 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 4 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.1334,-1.3052,-.0014;-2.637,-2.9146,-.3792;.8453,.7439,.226;1.8036,1.8764,.5759;-.5177,1.2528,-.2276;3.1439,1.409,1.1377;-1.4868,.1619,-.6714;3.9634,.5138,.2106;-1.8797,-.7914,.4635;4.3124,1.1641,-1.1211;-2.8891,-1.8025,-.0058;1.2727,.12,-.5658;.7359,.0912,1.0982;1.9642,2.5013,-.3082;1.3265,2.5296,1.3132;-.9761,1.8392,.5759;-.3766,1.9477,-1.061;3.7409,2.2882,1.3989;2.9672,.8765,2.0775;-1.0421,-.4145,-1.4874;-2.3876,.6295,-1.0755;3.4323,-.425,.0309;4.8854,.2337,.7264;-2.2868,-.2141,1.2969;-1.0082,-1.3369,.8236;3.4254,1.361,-1.7248;4.9681,.5246,-1.7123;4.8265,2.1159,-.9746;-4.7279,-1.9829,-.3491; -504.34131312 616.21588344 -1120.55719656 -1905.16955426 784.61235770 -1006.32661453 501.98530141 2.00469339 44.000019600112 44.000019600112 88.000039200223 -49.762039313776 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 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 -524.6728 -522.9279 -283.2490 -279.9742 -279.8272 -279.5986 -279.4755 -279.4130 -279.3974 -279.3836 -279.2054 -33.5308 -30.9102 -25.6611 -25.0207 -23.9217 -22.7074 -21.3998 -20.1017 -19.6342 -18.7764 -18.0683 -16.5423 -16.1408 -15.8790 -15.4843 -15.3296 -14.9573 -14.6205 -14.0155 -13.6872 -13.5637 -13.1892 -12.8853 -12.8151 -12.2522 -11.9524 -11.7679 -11.5479 -11.4079 -11.1752 -11.0676 -10.8990 -10.1455 2.4709 2.9214 3.2025 3.4758 3.6304 3.8139 4.2437 4.4550 4.6184 5.0405 5.1458 5.1964 5.2888 5.4189 5.6823 5.9301 6.2021 6.2301 6.6220 6.7724 6.9923 7.2759 7.4623 7.6293 7.8083 7.8999 8.2551 8.4179 8.5681 8.7569 8.8417 9.1357 9.2512 9.5782 9.8122 9.9534 10.0213 10.4455 10.7423 10.9295 11.6000 11.8388 12.2411 12.3251 12.4919 12.7068 13.0511 13.2655 13.2997 13.5453 13.6844 13.7700 13.8675 13.9490 13.9898 14.0329 14.1709 14.3245 14.5527 14.5878 14.7963 14.8803 14.9443 15.1926 15.3524 15.4132 15.6210 15.8855 15.9242 15.9849 16.1824 16.4407 16.5512 16.7945 17.0405 17.1100 17.4058 17.9405 18.2161 18.5790 18.9511 19.1640 19.2728 19.7440 20.0733 20.4699 21.0241 21.2613 21.5040 22.2162 22.2789 22.6444 22.7827 23.1236 23.2712 23.4486 23.7045 24.0799 24.3704 24.6942 24.8267 25.1939 25.3974 25.6073 26.1353 26.8639 26.9729 27.2851 27.4125 27.7916 28.1147 28.2518 28.7090 28.8362 29.2192 29.7308 30.1400 30.3124 30.4834 30.7582 30.8852 31.2354 31.5122 31.6859 31.9378 32.0815 32.3414 32.5682 32.9246 33.1125 33.3448 33.4901 33.5642 33.8596 34.1285 34.3151 34.6232 34.6678 35.0752 35.1979 35.3995 35.6308 35.7439 35.9827 36.1801 36.3922 36.8122 37.1090 37.3977 37.8069 37.9623 38.1876 38.3651 39.2139 39.6091 39.7398 40.0619 40.1172 40.4360 40.6543 40.7711 41.2287 41.3510 41.6552 41.6968 41.9537 42.0931 42.4841 42.6332 42.6821 43.0115 43.1640 43.3378 43.4817 43.8817 44.0280 44.4295 44.5259 44.5541 44.8325 45.4573 45.5617 45.8532 46.5182 46.6125 46.7204 47.0450 47.5161 47.9183 48.2009 48.2209 48.3788 48.6874 49.1438 49.4002 49.7167 50.1022 50.6295 51.2802 51.8247 52.2099 52.7362 53.1880 53.7800 54.5034 56.4613 56.9948 57.3228 57.6555 58.1074 58.3220 58.6800 59.4514 59.9450 60.3398 60.6504 60.8842 61.6543 61.8029 62.0033 62.9654 63.4980 63.7084 63.9920 65.7412 65.9899 66.3462 66.9458 67.5485 68.1811 69.1617 69.5327 69.9128 70.2007 70.7148 71.0258 71.4322 71.6858 71.9130 72.3097 72.8688 73.2545 73.3362 73.7212 73.7610 74.1046 74.3846 74.8833 75.5423 75.7058 76.0087 76.4178 77.0834 77.3588 77.7258 77.9218 78.2085 78.5315 79.1609 79.3687 79.7035 80.3815 80.4967 80.6080 80.9270 80.9950 81.1058 81.3536 81.8481 81.9652 82.0459 82.4585 82.8619 83.2843 83.7257 84.1102 84.2373 84.3541 84.6900 85.1524 85.3501 85.6268 86.3645 86.3702 86.5257 86.7610 86.8528 87.0458 87.2022 87.5075 87.9341 88.1683 88.1923 88.4287 88.6574 88.6660 88.9879 89.1375 89.4028 89.5411 89.7387 89.9397 90.1507 90.4018 90.5405 90.7382 90.8261 91.2697 91.4680 91.8293 91.8351 91.9654 92.0867 92.4274 92.5868 92.8822 93.4263 93.9508 94.1185 94.4105 94.6858 95.1474 95.1886 95.5177 96.0043 96.5189 96.7139 96.8371 97.7875 98.0770 98.2595 98.5641 99.3031 99.3987 99.8288 100.1480 100.3250 100.4666 100.6839 101.2047 101.5061 101.6717 101.7063 101.8388 101.9784 102.3005 102.8626 103.0970 103.5274 103.7160 103.8762 104.2277 104.6480 104.9650 105.4415 105.9524 106.2285 106.5078 106.7790 106.8460 107.2997 107.5587 107.6849 107.9768 108.1513 108.3300 108.5680 108.7335 109.2194 109.4596 109.6366 109.9122 110.1302 110.3228 110.6017 110.8584 111.1917 111.3077 111.6044 111.7738 111.9462 112.2267 112.4107 112.6765 113.1643 113.2142 113.6271 114.1091 114.3259 114.5681 114.6255 114.7971 115.1260 115.2024 115.5023 115.8175 115.9645 116.3118 116.5083 116.9562 117.2703 117.6655 117.7944 118.1010 118.6344 118.7004 119.0328 119.1917 119.4365 119.6410 119.7132 120.0528 120.3085 120.4037 120.7301 121.1706 121.2877 121.9494 122.2292 122.5100 122.6346 122.9811 123.4730 123.8377 124.0435 124.5511 125.3838 125.6176 125.9182 126.2673 126.6426 127.1372 127.3833 128.0655 128.4996 128.7700 129.1438 129.8131 129.9996 130.1806 130.5286 130.8703 131.3101 131.6996 132.1482 132.1523 132.9761 133.4385 133.5363 133.9205 134.8228 135.0106 135.3673 135.6828 135.8785 136.0766 136.4438 136.5968 137.2834 137.4468 137.9501 138.4483 138.7191 139.1449 139.5607 139.8172 140.4036 141.2454 141.4734 141.6921 142.3679 142.9483 143.6378 143.9102 144.4756 144.6115 145.3464 145.6780 146.2597 147.0847 148.3229 148.4168 148.6048 149.3209 149.4577 149.9589 150.6929 151.0944 151.1169 151.5461 151.7216 152.0401 152.3713 152.8131 153.0523 153.1580 153.4627 153.5596 153.9690 154.1559 154.2613 154.7401 154.9021 155.4580 155.8051 156.2851 156.7837 156.9183 157.1269 157.6536 157.9083 158.3299 158.8624 158.9560 159.3083 159.5614 160.1437 160.4369 161.2090 161.6186 165.6766 166.3470 171.5521 175.4150 176.1624 179.0103 179.2940 180.4580 182.0974 184.4428 185.9742 189.3905 189.5463 191.8422 196.3137 200.4719 205.2359 207.3238 635.5191 636.6103 638.9443 639.6409 640.4149 641.3266 642.2339 642.7867 646.9099 1196.5926 1198.3872 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.269312 -0.344702 -0.124918 -0.135148 -0.130316 -0.141379 -0.159395 -0.116524 -0.100082 -0.251838 0.306046 0.063706 0.063606 0.067444 0.073176 0.064694 0.072597 0.073471 0.066805 0.083976 0.093603 0.060548 0.069956 0.087979 0.087970 0.069974 0.087734 0.078101 0.202227 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H 8.2693 8.3447 6.1249 6.1351 6.1303 6.1414 6.1594 6.1165 6.1001 6.2518 5.6940 0.9363 0.9364 0.9326 0.9268 0.9353 0.9274 0.9265 0.9332 0.9160 0.9064 0.9395 0.9300 0.9120 0.9120 0.9300 0.9123 0.9219 0.7978 8.0000 8.0000 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 1.0000 1.0000 1.0000 -0.2693 -0.3447 -0.1249 -0.1351 -0.1303 -0.1414 -0.1594 -0.1165 -0.1001 -0.2518 0.3060 0.0637 0.0636 0.0674 0.0732 0.0647 0.0726 0.0735 0.0668 0.0840 0.0936 0.0605 0.0700 0.0880 0.0880 0.0700 0.0877 0.0781 0.2022 2.1778 2.1475 3.8512 3.8846 3.8909 3.9032 3.9013 3.8876 3.7906 3.9337 4.3010 1.0076 1.0097 1.0048 1.0124 1.0111 1.0133 1.0088 1.0118 1.0117 1.0187 1.0034 1.0088 1.0181 1.0293 1.0006 1.0075 1.0031 1.0432 2.1778 2.1475 3.8512 3.8846 3.8909 3.9032 3.9013 3.8876 3.7906 3.9337 4.3010 1.0076 1.0097 1.0048 1.0124 1.0111 1.0133 1.0088 1.0118 1.0117 1.0187 1.0034 1.0088 1.0181 1.0293 1.0006 1.0075 1.0031 1.0432 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.2023 0.9707 2.0785 0.9268 0.9225 1.0013 1.0025 0.9321 1.0150 1.0024 0.9409 1.0165 1.0062 0.9398 1.0131 1.0081 0.9191 1.0018 1.0046 0.9389 1.0037 1.0042 0.9387 0.9827 0.9974 0.9896 0.9971 0.9936 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.010058937 -504.351372054177 19.33503 -19.40886 -0.07382 11.87484 -11.13884 0.73599 -0.04069 0.17921 0.13852 0.75255 1.91282