Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S P O O O N C C C C C H H H H H H H H H H H H 1 1 2 3 3 3 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 217.1621609999999 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:5.3,7.1,10.4,11.1/rA:24nSS1P4OOO1NCC3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s8;s8;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.0694,-1.4433,-.382;-.8013,1.8409,.0629;-1.3155,-.0154,.2068;-2.6322,-.4346,-.5905;-1.6675,-.5301,1.6849;3.3855,-.8493,-1.6892;2.5033,.7296,-.3162;1.0159,-.583,-1.6872;2.4338,-.2545,-1.2334;-3.8027,.3788,-.5425;-.8096,-.1986,2.771;3.74,1.1987,.2502;1.0676,-1.264,-2.5332;.4759,.3155,-1.9907;1.6458,1.1823,-.0323;-4.507,-.0529,-1.2486;-3.5801,1.4059,-.8333;-4.2457,.3734,.4539;-.7543,.8817,2.9104;.1972,-.5911,2.6138;-1.2357,-.6589,3.6585;3.7437,1.0879,1.3356;3.9097,2.2498,.0113;4.5622,.6177,-.1574; 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 726 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 573 ENuc 1147.4550719930 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 1.987e-04 Time for diagonalization 0.106 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.086 sec Total time needed 0.193 sec 16 16 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 217.1621609999999 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:5.3,7.1,10.4,11.1/rA:24nSS1P4OOO1NCC3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s8;s8;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.0694,-1.4433,-.382;-.8013,1.8409,.0629;-1.3155,-.0154,.2068;-2.6322,-.4346,-.5905;-1.6675,-.5301,1.6849;3.3855,-.8493,-1.6892;2.5033,.7296,-.3162;1.0159,-.583,-1.6872;2.4338,-.2545,-1.2334;-3.8027,.3788,-.5425;-.8096,-.1986,2.771;3.74,1.1987,.2502;1.0676,-1.264,-2.5332;.4759,.3155,-1.9907;1.6458,1.1823,-.0323;-4.507,-.0529,-1.2486;-3.5801,1.4059,-.8333;-4.2457,.3734,.4539;-.7543,.8817,2.9104;.1972,-.5911,2.6138;-1.2357,-.6589,3.6585;3.7437,1.0879,1.3356;3.9097,2.2498,.0113;4.5622,.6177,-.1574; 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 4 217.1621609999999 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:5.3,7.1,10.4,11.1/rA:24nSS1P4OOO1NCC3CCCHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s8;s8;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.0694,-1.4433,-.382;-.8013,1.8409,.0629;-1.3155,-.0154,.2068;-2.6322,-.4346,-.5905;-1.6675,-.5301,1.6849;3.3855,-.8493,-1.6892;2.5033,.7296,-.3162;1.0159,-.583,-1.6872;2.4338,-.2545,-1.2334;-3.8027,.3788,-.5425;-.8096,-.1986,2.771;3.74,1.1987,.2502;1.0676,-1.264,-2.5332;.4759,.3155,-1.9907;1.6458,1.1823,-.0323;-4.507,-.0529,-1.2486;-3.5801,1.4059,-.8333;-4.2457,.3734,.4539;-.7543,.8817,2.9104;.1972,-.5911,2.6138;-1.2357,-.6589,3.6585;3.7437,1.0879,1.3356;3.9097,2.2498,.0113;4.5622,.6177,-.1574; -1616.10784082 1147.45507199 -2763.56291282 -4508.05343017 1744.49051735 -3228.13910239 1612.03126157 2.00252885 60.000076453402 60.000076453402 120.000152906804 -99.858740620516 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 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 -2421.1407 -2419.7160 -2103.3849 -524.8092 -524.7754 -522.2724 -393.0053 -282.4570 -281.5321 -281.5103 -281.0015 -280.3649 -219.6794 -218.3011 -184.6682 -163.9893 -163.9029 -163.7607 -162.6089 -162.4524 -162.4502 -134.4054 -134.3902 -134.3559 -33.0778 -31.9857 -31.5290 -28.3674 -25.6023 -24.0829 -22.7055 -22.6262 -22.4947 -21.2635 -18.8822 -18.5767 -17.4363 -16.9121 -16.6969 -16.2277 -15.9285 -15.7465 -15.4050 -15.2576 -14.9513 -14.2288 -14.0110 -13.8485 -13.2671 -13.0996 -12.6293 -12.4111 -11.9456 -11.7719 -11.2557 -10.5159 -9.6682 -9.5917 -9.5546 -9.2019 1.4451 2.0247 2.6038 2.8495 3.2027 3.6089 3.7413 3.9617 4.0613 4.4067 4.6870 4.7220 4.8533 4.9552 5.1889 5.3321 5.4317 5.6604 5.7085 5.8726 6.2624 6.5399 7.0469 7.1272 7.4903 7.5714 7.6721 7.8126 7.8362 8.2349 8.2585 8.6125 8.8518 9.0371 9.3247 9.7369 9.9921 10.3215 10.5605 10.6959 11.1452 11.4197 11.6368 11.7276 11.7890 12.1357 12.4553 12.5109 12.7263 12.8535 13.1626 13.3359 13.3722 13.5337 13.7292 13.8380 14.0162 14.0993 14.2980 14.4522 14.6207 14.6909 14.8622 14.9741 15.0364 15.2565 15.4709 15.8365 16.0146 16.3179 16.4287 16.6240 17.0261 17.0623 17.3819 17.7670 18.0590 18.1427 18.5470 18.7037 18.9808 19.2573 19.6622 20.0668 20.1728 20.4013 20.5550 21.2276 21.4357 21.7737 21.9893 22.1654 22.6770 22.9767 23.2547 23.4359 23.8420 23.9705 24.3961 24.6552 24.9637 25.0939 25.4415 25.7958 26.1895 26.3099 26.6716 26.9528 27.0120 27.1827 27.4541 27.8788 27.9327 28.1505 28.2962 28.6522 29.0577 29.2255 29.5444 29.7853 30.0059 30.1594 30.2503 30.4582 30.7956 31.0081 31.0979 31.3257 31.5528 32.0911 32.5104 33.0311 33.1042 33.4441 33.8117 33.9745 34.6425 35.1014 35.1508 35.6006 35.8081 36.4379 36.6974 36.9850 37.6226 38.0303 38.1806 38.4362 38.9297 39.2702 39.3983 39.7983 40.2235 40.5402 40.6399 40.7455 40.9483 41.1813 41.6510 41.7533 41.8913 42.0668 42.1915 42.2323 42.3355 43.0563 43.1920 43.2160 43.4227 43.6334 43.7626 43.9671 44.3061 44.5972 44.6476 44.9839 45.0617 45.3462 45.7329 46.0756 46.3487 46.4301 46.4632 46.8051 47.1637 47.3760 47.7245 48.1118 48.2739 48.6653 49.1206 49.4547 49.7456 49.9909 50.2967 50.4975 50.9310 51.2640 52.0919 52.5122 52.6579 53.1233 53.2486 53.6961 53.9892 54.7022 54.9117 55.2809 55.4479 56.0115 56.3794 56.5085 56.8295 57.2888 57.7521 58.3697 58.6377 59.3209 59.4566 59.8961 60.7749 61.3097 61.8853 62.1549 62.5377 62.7868 62.9428 63.4823 64.1029 64.5493 64.9528 65.3649 65.9034 66.5128 66.9123 67.1413 67.4576 69.0249 69.4736 69.5120 70.1941 70.5433 71.1438 71.4871 71.7552 72.2054 72.3497 72.5002 72.8327 73.1574 73.9591 74.1793 74.8874 74.9945 75.3881 75.7501 76.4137 77.0967 77.4916 77.6778 77.9471 78.2896 78.4956 78.6392 78.7182 79.0772 79.9827 80.3387 80.7656 80.9096 81.1829 81.3616 81.5781 81.7292 82.0054 82.0958 82.4680 82.9001 83.1389 83.6307 83.9351 84.2465 84.4819 84.7135 84.8867 85.3916 85.8014 86.0289 86.1134 86.6982 87.2827 87.4072 88.0313 88.4246 89.0780 89.2890 89.4723 90.1705 90.4679 91.4933 91.7509 92.2918 92.4245 92.5620 92.6712 92.8902 93.3276 93.6507 94.0305 94.4278 95.3056 95.8393 96.0416 96.3440 96.5070 96.6937 97.1066 97.5978 97.7863 98.2411 98.7585 99.5181 99.9251 100.1133 100.2979 100.6731 100.8574 101.0081 101.1304 101.4149 101.7872 102.5056 102.8030 103.2083 103.4875 104.5926 104.8542 105.3346 105.5614 105.7428 106.1382 106.4287 106.7500 106.9094 107.1127 107.2623 107.5555 108.3850 108.9678 109.5413 110.5675 110.9118 111.1353 111.3495 112.0814 112.4209 112.5495 113.4258 113.4730 113.6214 113.9877 114.3155 114.3585 114.6667 115.8980 116.0872 116.1605 116.7272 116.8417 117.1145 117.4763 117.8747 117.9144 118.3657 119.2260 119.8324 120.4087 121.8875 123.0964 123.8020 123.9358 124.3687 124.9225 125.5262 125.8501 125.9083 126.4437 126.5906 130.6225 130.8561 131.7769 131.9241 132.3263 132.4725 132.7919 133.3616 134.5648 135.4637 135.8099 135.9804 136.2020 136.7309 136.7950 138.2735 138.6687 138.8129 138.9263 139.2856 139.7570 141.3260 141.6917 141.7884 141.9434 142.0288 143.9606 144.1719 144.4881 144.5786 144.9864 145.0534 145.6915 146.3480 146.5718 146.6474 147.0701 147.1181 147.2499 147.5603 148.2653 148.7226 149.2007 149.9883 150.3398 150.8055 150.8211 151.6696 152.4698 152.6213 154.0301 154.2626 154.5257 154.6515 154.7590 154.8715 155.2883 155.4897 156.0796 157.1362 159.1087 161.1094 161.3119 162.5160 163.1267 163.6126 166.0366 166.1543 166.9870 167.6041 168.4870 169.7118 171.8681 172.0264 172.9179 177.3165 178.2379 178.8171 181.4081 182.1154 182.6763 183.2164 183.6504 183.9946 186.8199 187.1592 187.6299 188.0050 188.3548 188.8111 188.9631 189.2552 189.7921 190.0628 190.4169 191.3432 192.4564 194.5310 196.4418 196.5658 196.9270 198.5586 198.9545 200.5662 210.4156 218.7126 230.1988 246.0977 247.6940 248.6873 255.7945 257.9857 260.8643 431.2551 520.4165 529.2158 631.8093 641.1924 641.9567 642.0643 647.5486 899.8064 1197.6671 1199.9297 1200.6001 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 S S P O O O N C C C C C H H H H H H H H H H H H -0.113640 -0.422090 0.629431 -0.306385 -0.317699 -0.393792 -0.243958 -0.128365 0.281438 -0.134841 -0.122119 -0.153153 0.137368 0.113924 0.169399 0.121257 0.113260 0.116708 0.115059 0.104289 0.121484 0.096833 0.102525 0.113068 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S P O O O N C C C C C H H H H H H H H H H H H 16.1136 16.4221 14.3706 8.3064 8.3177 8.3938 7.2440 6.1284 5.7186 6.1348 6.1221 6.1532 0.8626 0.8861 0.8306 0.8787 0.8867 0.8833 0.8849 0.8957 0.8785 0.9032 0.8975 0.8869 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 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 -0.1136 -0.4221 0.6294 -0.3064 -0.3177 -0.3938 -0.2440 -0.1284 0.2814 -0.1348 -0.1221 -0.1532 0.1374 0.1139 0.1694 0.1213 0.1133 0.1167 0.1151 0.1043 0.1215 0.0968 0.1025 0.1131 2.3097 2.0217 5.4020 2.1379 2.1001 2.1294 3.1195 3.7861 4.2230 3.8803 3.8695 3.8722 1.0294 1.0425 1.0532 0.9894 0.9993 0.9881 1.0000 0.9953 0.9933 0.9929 0.9937 1.0263 2.3097 2.0217 5.4020 2.1379 2.1001 2.1294 3.1195 3.7861 4.2230 3.8803 3.8695 3.8722 1.0294 1.0425 1.0532 0.9894 0.9993 0.9881 1.0000 0.9953 0.9933 0.9929 0.9937 1.0263 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1646 0.9247 1.7503 1.2119 1.1521 0.8947 0.8897 2.0111 1.2503 0.9040 0.9431 0.9259 0.9855 0.9657 0.9786 0.9731 0.9789 0.9774 0.9715 0.9797 0.9838 0.9861 0.9814 0 2 0 7 1 2 2 3 2 4 3 9 4 10 5 8 6 8 6 11 6 14 7 8 7 12 7 13 9 15 9 16 9 17 10 18 10 19 10 20 11 21 11 22 11 23 -0.009538196 -1616.117379020628 2.91809 -4.14433 -1.22624 4.93270 -4.35680 0.57590 4.59484 -3.61272 0.98212 1.67329 4.25315