Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 206.1398999999999 AuxInfo=1/0/N:10,15,13,16,14,11,7,8,12,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2,16.1/rA:27nO1NNN2N2N2CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;;s2;s4s7;s1s2s3;s8;s5;s11;s12;s6s12;s13;s6s15;s7;s7;s10;s10;s10;s3;s11;s13;s14;s15;s16;/rC:1.2508,-2.3387,.0251;1.3026,-.0459,.1816;3.2387,-1.2671,.0205;4.0011,-.1812,-.3165;-.0129,.2453,.1859;-4.645,-.7268,-.2439;2.1399,1.0864,.5494;3.4885,.9592,-.0793;1.8716,-1.2873,.0749;4.2402,2.2025,-.3832;-.9536,-.5972,.0065;-2.3327,-.1153,-.007;-2.6952,1.2229,.1468;-3.3567,-1.0399,-.1961;-4.034,1.5587,.0992;-4.9696,.5525,-.1001;2.2485,1.1589,1.6386;1.6468,1.995,.2112;3.715,2.7921,-1.1369;5.244,1.987,-.7414;4.3123,2.8257,.5107;3.6685,-2.1499,-.214;-.8206,-1.6598,-.1503;-1.942,1.9846,.2979;-3.1117,-2.0903,-.3158;-4.3569,2.5843,.2116;-6.025,.7929,-.1465; 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 905 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 114 Dim 650 ENuc 1020.9999370245 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 3.871e-05 Time for diagonalization 0.196 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.291 sec Total time needed 0.490 sec 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 206.1398999999999 AuxInfo=1/0/N:10,15,13,16,14,11,7,8,12,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2,16.1/rA:27nO1NNN2N2N2CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;;s2;s4s7;s1s2s3;s8;s5;s11;s12;s6s12;s13;s6s15;s7;s7;s10;s10;s10;s3;s11;s13;s14;s15;s16;/rC:1.2508,-2.3387,.0251;1.3026,-.0459,.1816;3.2387,-1.2671,.0205;4.0011,-.1812,-.3165;-.0129,.2453,.1859;-4.645,-.7268,-.2439;2.1399,1.0864,.5494;3.4885,.9592,-.0793;1.8716,-1.2873,.0749;4.2402,2.2025,-.3832;-.9536,-.5972,.0065;-2.3327,-.1153,-.007;-2.6952,1.2229,.1468;-3.3567,-1.0399,-.1961;-4.034,1.5587,.0992;-4.9696,.5525,-.1001;2.2485,1.1589,1.6386;1.6468,1.995,.2112;3.715,2.7921,-1.1369;5.244,1.987,-.7414;4.3123,2.8257,.5107;3.6685,-2.1499,-.214;-.8206,-1.6598,-.1503;-1.942,1.9846,.2979;-3.1117,-2.0903,-.3158;-4.3569,2.5843,.2116;-6.025,.7929,-.1465; 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" 206.1398999999999 AuxInfo=1/0/N:10,15,13,16,14,11,7,8,12,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2,16.1/rA:27nO1NNN2N2N2CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2;;s2;s4s7;s1s2s3;s8;s5;s11;s12;s6s12;s13;s6s15;s7;s7;s10;s10;s10;s3;s11;s13;s14;s15;s16;/rC:1.2508,-2.3387,.0251;1.3026,-.0459,.1816;3.2387,-1.2671,.0205;4.0011,-.1812,-.3165;-.0129,.2453,.1859;-4.645,-.7268,-.2439;2.1399,1.0864,.5494;3.4885,.9592,-.0793;1.8716,-1.2873,.0749;4.2402,2.2025,-.3832;-.9536,-.5972,.0065;-2.3327,-.1153,-.007;-2.6952,1.2229,.1468;-3.3567,-1.0399,-.1961;-4.034,1.5587,.0992;-4.9696,.5525,-.1001;2.2485,1.1589,1.6386;1.6468,1.995,.2112;3.715,2.7921,-1.1369;5.244,1.987,-.7414;4.3123,2.8257,.5107;3.6685,-2.1499,-.214;-.8206,-1.6598,-.1503;-1.942,1.9846,.2979;-3.1117,-2.0903,-.3158;-4.3569,2.5843,.2116;-6.025,.7929,-.1465; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 1574 GEPOL Volume 1477.9253 GEPOL Surface-area 855.9102 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -736.69908335 1020.99993702 -1757.69902037 -3025.35921431 1267.66019394 -0.03251118 -1470.33448263 733.63539928 2.00417603 57.000062636510 57.000062636510 114.000125273019 -70.281561538262 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 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 -522.8568 -394.5862 -393.9546 -393.6912 -393.5007 -392.5521 -283.6204 -281.1412 -280.8910 -280.8848 -280.6934 -280.6618 -280.2317 -280.2151 -279.8939 -279.4839 -32.9569 -30.9675 -30.9148 -29.1932 -27.1443 -26.6013 -25.2430 -24.2962 -23.2851 -22.5544 -22.0282 -20.5222 -20.1490 -19.3706 -17.9371 -17.6959 -17.0194 -16.9629 -16.7496 -16.0204 -15.5968 -15.4336 -14.8337 -14.7372 -14.3996 -14.3095 -14.0118 -13.7276 -13.6798 -13.3422 -13.0233 -12.5920 -12.4878 -11.7054 -10.8310 -10.6089 -10.1028 -9.9304 -9.8268 -9.2042 -8.4161 0.2252 1.2878 1.8750 2.9315 3.4042 3.8995 4.0687 4.0768 4.4104 4.5363 4.9837 5.0202 5.3438 5.3681 5.5592 5.8461 5.9265 6.0774 6.3404 6.4401 6.6251 6.8660 7.1159 7.2852 7.5952 7.6648 7.8985 8.1462 8.1717 8.2599 8.4297 8.6894 8.9093 9.0099 9.1142 9.1862 9.4960 9.6794 9.8529 10.0641 10.3564 10.5746 10.6680 11.0267 11.1311 11.3650 11.4154 11.6193 11.8444 11.9073 12.1820 12.3167 12.5040 12.7515 12.8428 13.1393 13.4120 13.6237 13.6509 13.8188 14.0705 14.1126 14.2695 14.3184 14.4641 14.6867 14.7492 14.9369 15.0143 15.1001 15.2752 15.5079 15.6150 15.9047 15.9809 16.2958 16.3491 16.5171 16.8200 16.9635 17.1525 17.3817 17.5717 17.7382 17.8042 18.1199 18.2745 18.6046 18.8729 19.0110 19.2474 19.3778 19.6378 19.7627 20.0299 20.1028 20.1563 20.5500 20.7914 21.2625 21.3471 21.4366 21.7131 21.9521 22.0682 22.1840 22.5693 22.7539 23.0970 23.1914 23.5090 23.7385 23.9156 24.2008 24.4831 24.7903 25.2204 25.6274 25.7929 26.0514 26.4341 26.8608 26.9588 27.1879 27.4574 27.7209 27.8152 28.0866 28.3120 28.6069 28.7782 28.9834 29.1161 29.2826 29.4869 29.7501 30.3531 30.5606 30.8387 31.1025 31.3574 31.7686 31.8220 32.1408 32.5898 32.9826 33.1398 33.2621 33.3967 33.5860 33.9707 34.2206 34.5376 34.8072 35.3441 35.4956 35.7227 36.1328 36.2379 36.5769 37.1230 37.3917 37.5727 37.7515 37.8989 38.5792 38.7518 38.8685 39.0610 39.3083 39.6515 39.8444 40.2011 40.2224 40.3439 40.6115 40.8264 40.8920 41.2273 41.3657 41.6401 41.8350 41.8934 42.0817 42.3017 42.4183 42.8208 43.1936 43.2603 43.5847 43.7231 43.9051 44.2073 44.3509 44.6279 44.7858 44.9560 45.1967 45.5693 45.9411 46.0451 46.1869 46.4637 46.5999 46.8864 46.9238 47.3127 47.4154 47.8455 48.2670 48.3408 48.6256 49.2328 49.6966 49.8695 50.1318 50.6548 50.8130 50.9961 51.5051 52.0926 52.1556 52.8931 53.2988 53.8589 53.9499 54.2150 54.7057 54.8579 55.1576 55.9887 56.2674 57.1065 57.4379 57.8538 58.1217 58.4957 58.6561 58.9678 59.3751 59.6818 60.2647 61.0868 61.2831 61.8772 62.4101 62.9646 63.2788 63.7822 63.8748 64.2451 64.6329 65.0240 65.4982 65.9134 66.1693 66.8693 67.2849 67.8633 68.2685 68.7890 69.1492 69.3980 69.4871 69.8150 70.2979 70.5703 70.8438 71.3232 71.6670 72.3034 72.3454 72.9348 73.7956 74.1885 74.6170 74.7378 74.8607 75.0471 75.6011 76.1659 76.4113 76.7285 77.4316 77.5165 77.5958 77.9747 78.0265 78.1731 78.7853 78.8631 79.0489 79.2885 79.7525 80.0325 80.1964 80.7386 80.9861 81.1997 81.2981 81.5515 81.9359 82.1133 82.2896 82.3935 82.8100 83.2361 83.3490 83.5079 83.8531 84.0578 84.2629 84.4694 84.6440 84.7041 85.2246 85.3665 85.5944 85.7720 86.2457 86.4280 86.5807 86.6640 86.9065 87.0401 87.2429 87.7401 88.0335 88.1976 88.2812 88.5514 88.6553 88.9163 89.0195 89.4206 89.5718 89.8566 90.4298 90.6091 91.0138 91.1194 91.6323 91.8273 92.0349 92.1386 92.4628 92.6137 92.6594 93.2663 93.6690 93.9741 94.1235 94.1940 94.4417 94.7349 94.9329 95.1808 95.5447 95.6535 96.1398 96.1636 96.3728 96.5668 96.6094 96.8258 97.2645 97.7614 97.9097 98.1567 98.5338 98.7986 99.1420 99.3127 99.6410 99.7946 100.2268 100.3334 100.9371 101.4573 101.9507 102.0125 102.2106 102.2990 102.5900 102.8426 103.2735 103.3307 103.9966 104.3386 104.5213 104.7413 104.9971 105.1396 105.7885 106.3510 106.5201 106.7497 106.9136 107.2282 107.3870 107.4872 107.6458 107.9360 108.1771 108.3034 108.6350 108.6983 109.1171 109.2368 109.4330 109.6399 109.7990 110.2713 110.3415 110.6107 110.7912 111.0002 111.5204 111.7415 112.0581 112.3082 112.8190 113.0573 113.3846 113.7087 114.2254 114.5115 114.8707 114.9038 115.2701 115.4472 115.6056 115.7794 116.1896 116.4600 117.2351 117.2809 117.5121 117.7942 118.5830 119.1442 119.7431 119.7824 120.0952 120.4467 121.0176 121.0925 121.1493 121.9195 122.0899 122.2755 122.8210 122.9740 123.2080 123.7365 123.9799 124.1593 124.6659 124.6867 125.4379 125.9195 126.2160 126.9574 128.0542 128.4224 128.7941 129.2863 129.4264 129.6468 129.8935 130.0585 130.8435 131.1994 131.6075 131.9492 132.2008 132.7766 133.0572 133.4550 133.6387 133.9116 134.4579 134.9168 135.2660 135.4174 135.8264 136.5599 136.6075 137.1759 137.3617 137.5504 138.0414 138.4266 138.9308 139.2862 139.4939 139.7648 140.1686 140.3455 140.5197 140.9251 141.1782 141.9961 142.0299 142.6598 143.0577 143.1117 143.2372 143.9626 144.2091 144.4548 144.7554 144.9504 145.1921 145.7541 145.8422 146.2055 146.8075 147.1218 147.3509 147.5015 147.6747 148.0205 148.7579 148.8588 148.9026 149.2926 149.4488 149.8422 150.2948 150.3523 150.8878 151.2813 151.3828 152.4065 152.7382 153.5045 154.2612 154.5774 155.6187 155.8255 156.0473 156.7085 156.8089 157.2265 157.5444 157.8173 158.4813 158.8758 159.8724 160.1292 160.3838 161.9395 162.3814 162.8770 163.8626 164.3640 165.7799 166.9133 168.0870 169.3199 170.8580 171.6599 172.9573 175.9926 176.8270 177.2180 179.7212 182.2034 185.5249 188.2204 188.4870 192.2207 194.5334 196.4893 199.9569 201.8154 628.2522 630.0141 633.1271 636.3613 637.7495 639.1014 641.5267 645.4375 647.3605 649.7639 882.3299 887.6240 887.7156 890.7978 901.0548 1198.6658 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.543070 0.002749 -0.079363 -0.231105 -0.262702 -0.377363 -0.017830 0.091030 0.397693 -0.241223 0.097312 -0.026493 -0.141828 0.010449 -0.150309 0.028391 0.119191 0.107856 0.107174 0.093813 0.107252 0.187686 0.134315 0.148034 0.130679 0.158846 0.148819 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H 8.5431 6.9973 7.0794 7.2311 7.2627 7.3774 6.0178 5.9090 5.6023 6.2412 5.9027 6.0265 6.1418 5.9896 6.1503 5.9716 0.8808 0.8921 0.8928 0.9062 0.8927 0.8123 0.8657 0.8520 0.8693 0.8412 0.8512 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 -0.5431 0.0027 -0.0794 -0.2311 -0.2627 -0.3774 -0.0178 0.0910 0.3977 -0.2412 0.0973 -0.0265 -0.1418 0.0104 -0.1503 0.0284 0.1192 0.1079 0.1072 0.0938 0.1073 0.1877 0.1343 0.1480 0.1307 0.1588 0.1488 1.9646 3.1322 3.1771 2.9650 2.9841 3.0569 3.8989 3.9736 4.3909 3.9386 3.9340 3.6596 3.9583 4.0574 3.9182 3.9816 0.9951 1.0092 0.9961 1.0186 0.9960 1.0099 1.0272 1.0209 1.0120 0.9919 0.9985 1.9646 3.1322 3.1771 2.9650 2.9841 3.0569 3.8989 3.9736 4.3909 3.9386 3.9340 3.6596 3.9583 4.0574 3.9182 3.9816 0.9951 1.0092 0.9961 1.0186 0.9960 1.0099 1.0272 1.0209 1.0120 0.9919 0.9985 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.8424 0.9456 0.9006 1.1834 0.9184 1.2260 0.9525 1.9342 1.8826 1.5023 1.4644 0.9854 0.9620 0.9887 0.9495 0.9748 0.9942 0.9706 1.0335 0.9671 1.3079 1.3816 1.4780 0.9794 0.9876 1.3981 0.9783 0.9754 0 8 1 4 1 6 1 8 2 3 2 8 2 21 3 7 4 10 5 13 5 15 6 7 6 16 6 17 7 9 9 18 9 19 9 20 10 11 10 22 11 12 11 13 12 14 12 23 13 24 14 15 14 25 15 26 -0.009184630 -736.708267976021 4.34784 -3.15632 1.19152 9.55394 -6.93810 2.61583 0.17871 0.16314 0.34185 2.89468 7.35769