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 27 28 29 30 31 32 O O N N 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 H H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.4552,.9291,-.9087;-1.2317,.874,.9899;3.9114,-1.1627,.0371;-.2813,1.3187,-1.0238;1.7246,-.044,-.4539;3.1334,.0651,.1088;1.0856,1.336,-.55;3.3146,-2.2122,.8401;5.2574,-.902,.5077;-3.6618,.6443,-.1925;-3.8506,-.834,.0859;-1.3114,1.0187,-.2184;-5.2183,-1.089,.7029;1.7518,-.498,-1.4477;1.1027,-.6828,.1773;3.0725,.4353,1.1471;3.6746,.8311,-.454;1.1189,1.8382,.4176;1.6558,1.9598,-1.2379;-.4348,1.3058,-2.02;3.1753,-1.9252,1.8937;3.9498,-3.0982,.8212;2.3434,-2.5076,.4444;5.2958,-.5708,1.5566;5.7275,-.1275,-.0998;5.8684,-1.8013,.4236;-4.4575,1.0053,-.8445;-3.7059,1.226,.7303;-3.7551,-1.3948,-.8466;-3.0703,-1.1958,.7581;-5.3564,-2.1471,.9227;-5.345,-.5406,1.6375;-6.0216,-.7849,.03; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 828.4234532097 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 6.703e-05 Time for diagonalization 0.170 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.260 sec 8 8 7 7 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 1 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.4552,.9291,-.9087;-1.2317,.874,.9899;3.9114,-1.1627,.0371;-.2813,1.3187,-1.0238;1.7246,-.044,-.4539;3.1334,.0651,.1088;1.0856,1.336,-.55;3.3146,-2.2122,.8401;5.2574,-.902,.5077;-3.6618,.6443,-.1925;-3.8506,-.834,.0859;-1.3114,1.0187,-.2184;-5.2183,-1.089,.7029;1.7518,-.498,-1.4477;1.1028,-.6828,.1773;3.0725,.4353,1.1471;3.6746,.8311,-.454;1.1189,1.8382,.4176;1.6558,1.9598,-1.2379;-.4348,1.3058,-2.02;3.1753,-1.9252,1.8937;3.9498,-3.0982,.8212;2.3434,-2.5076,.4444;5.2958,-.5708,1.5566;5.7275,-.1275,-.0998;5.8684,-1.8013,.4236;-4.4575,1.0053,-.8445;-3.7059,1.226,.7303;-3.7551,-1.3948,-.8466;-3.0703,-1.1958,.7581;-5.3564,-2.1471,.9227;-5.345,-.5406,1.6375;-6.0216,-.7849,.03; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.4552,.9291,-.9087;-1.2317,.874,.9899;3.9114,-1.1627,.0371;-.2813,1.3187,-1.0238;1.7246,-.044,-.4539;3.1334,.0651,.1088;1.0856,1.336,-.55;3.3146,-2.2122,.8401;5.2574,-.902,.5077;-3.6618,.6443,-.1925;-3.8506,-.834,.0859;-1.3114,1.0187,-.2184;-5.2183,-1.089,.7029;1.7518,-.498,-1.4477;1.1027,-.6828,.1773;3.0725,.4353,1.1471;3.6746,.8311,-.454;1.1189,1.8382,.4176;1.6558,1.9598,-1.2379;-.4348,1.3058,-2.02;3.1753,-1.9252,1.8937;3.9498,-3.0982,.8212;2.3434,-2.5076,.4444;5.2958,-.5708,1.5566;5.7275,-.1275,-.0998;5.8684,-1.8013,.4236;-4.4575,1.0053,-.8445;-3.7059,1.226,.7303;-3.7551,-1.3948,-.8466;-3.0703,-1.1958,.7581;-5.3564,-2.1471,.9227;-5.345,-.5406,1.6375;-6.0216,-.7849,.03; 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 2006 GEPOL Volume 1432.1050 GEPOL Surface-area 912.0470 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06064717 828.42345321 -1443.48410038 -2478.77387698 1035.28977660 -0.02662531 -1227.26746467 612.20681749 2.00466155 51.999969531345 51.999969531345 103.999939062691 -59.909760406579 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 -524.4604 -522.6944 -393.0036 -392.1472 -283.7451 -280.9047 -280.3662 -279.9212 -279.6874 -279.6732 -279.3572 -279.2750 -279.1062 -33.5395 -30.9076 -28.5482 -28.2595 -24.7431 -24.1781 -22.4682 -22.0609 -21.3937 -20.0039 -19.3106 -18.7135 -18.4828 -17.8448 -16.4614 -15.8979 -15.8569 -15.5297 -15.3851 -15.0374 -14.6407 -14.3899 -14.0722 -14.0306 -13.2573 -12.9704 -12.8608 -12.6339 -12.2461 -12.1974 -12.1790 -11.9942 -11.7508 -11.4294 -11.3699 -10.7915 -10.5981 -9.5629 -8.4557 3.2108 3.5601 3.6594 3.7512 4.1367 4.3080 4.4072 4.7466 4.8423 4.9910 5.0900 5.2105 5.3574 5.6199 5.6666 5.8399 6.0251 6.0827 6.2838 6.3554 6.5153 6.5830 6.7411 7.1053 7.3933 7.4582 7.6713 7.7081 7.9784 8.0920 8.1660 8.2026 8.5298 8.8031 8.9769 9.2898 9.6750 9.7537 9.8301 10.1178 10.3927 10.6180 10.7665 11.0444 11.2130 11.2848 11.5791 11.8723 11.9746 12.1619 12.4327 12.5069 12.5615 12.8001 12.9757 13.1309 13.3097 13.4765 13.6226 13.8902 14.0738 14.1609 14.2204 14.4050 14.4277 14.7210 14.7819 14.8353 14.9241 15.0278 15.1510 15.2067 15.3719 15.4572 15.5420 15.7102 15.8421 15.9381 16.1795 16.3574 16.5882 16.8640 17.0175 17.0763 17.3060 17.5951 17.8806 18.0776 18.3260 18.5592 18.7505 19.1036 19.2945 19.5319 19.9399 20.0682 20.1731 20.5861 20.7799 20.9232 21.1769 21.8600 22.3419 22.3586 22.6671 22.9368 23.0948 23.3641 23.8023 24.1595 24.2943 24.5382 24.6346 24.7758 25.1578 25.4143 25.7495 25.8417 26.3214 26.5550 27.1780 27.3355 27.5343 27.6882 27.8611 28.1144 28.5052 28.6833 28.7063 29.0193 29.1997 29.3150 29.4682 29.6911 30.0661 30.1291 30.1911 30.5630 30.7887 30.8594 31.1665 31.1877 31.5588 31.7340 31.8932 32.0609 32.3362 32.6928 32.8129 33.1190 33.3399 33.4794 33.5522 34.2841 34.3621 34.3934 34.7705 34.9374 35.2014 35.3537 35.5158 35.7199 36.0470 36.2722 36.5938 36.7610 36.9531 37.0841 37.1792 37.4463 37.7597 38.2824 38.3363 38.5078 39.0166 39.3069 39.4420 40.0005 40.1533 40.2579 40.6980 40.8089 40.9843 41.0376 41.3295 41.5840 41.6258 41.7376 42.1196 42.1581 42.4677 42.4899 42.6737 42.8672 43.0452 43.1306 43.3407 43.6445 43.8024 43.9056 44.0159 44.2296 44.3900 44.6187 44.8990 45.3432 45.5313 45.7497 45.9343 46.3127 46.4698 46.6497 46.8952 47.1422 47.3166 47.5809 48.0011 48.1323 48.6134 48.9767 49.5137 49.6613 50.4093 50.8192 51.0836 51.7188 51.9895 52.6719 53.0594 53.1774 53.8623 54.3356 54.5937 55.9869 56.4271 56.5269 56.7106 57.5560 57.6417 58.0362 58.3662 58.8599 59.1079 59.5594 59.7822 59.9017 60.5655 60.8649 61.2336 61.5506 61.9968 62.7942 63.2862 63.5766 63.8884 64.3904 64.9419 65.3273 65.6313 66.5136 67.5826 67.9406 68.5886 69.6623 69.9543 70.4715 70.5349 71.0751 71.1619 71.4536 71.7466 72.1483 72.4161 72.8306 73.1145 73.1932 73.2970 73.5483 73.7686 73.9559 74.5019 74.7412 75.1375 75.3565 75.5463 75.7101 76.6588 76.9205 77.2061 77.8246 78.3328 78.4617 79.0947 79.2616 79.5057 79.5851 79.6871 79.8891 80.1448 80.2917 80.3678 80.5910 80.9056 81.0300 81.1736 81.4050 81.5031 81.6527 81.8809 82.1061 82.3289 82.4964 82.8932 82.9698 83.1617 83.8327 83.9873 84.5796 84.7775 85.0501 85.2299 85.3859 85.6655 85.8751 85.9712 86.4080 86.4317 86.6435 86.9097 87.0975 87.1649 87.3569 87.6176 87.8067 88.1515 88.6544 88.7585 88.8118 88.9800 89.0340 89.2671 89.5632 89.7451 89.9048 89.9680 90.2247 90.2309 90.6061 90.7465 90.9019 91.1896 91.4694 91.6157 91.8488 92.0810 92.1948 92.5999 93.0391 93.2751 93.6982 93.9210 94.3159 94.4604 94.7199 94.9583 95.2651 95.9240 96.1736 96.5323 96.8464 97.0245 97.2532 97.5548 97.7950 98.0141 98.3010 98.7009 98.8128 99.0311 99.2754 99.3105 99.7565 99.8818 100.1892 100.5112 100.6151 100.7163 101.0513 101.1732 101.2953 101.7390 102.1284 102.2406 102.3309 102.6311 103.2719 103.3989 103.5577 104.1905 104.3028 104.7311 105.0285 105.0662 105.4553 105.6933 106.1873 106.5100 106.5826 106.8007 106.9018 107.1081 107.5276 107.7244 108.0003 108.3403 108.4563 108.5231 108.8414 108.9071 109.0490 109.1240 109.4284 109.5578 109.9601 110.1454 110.4191 110.6460 110.6898 111.4755 111.7529 112.0499 112.4159 112.5036 112.6795 113.0333 113.1711 113.4609 113.5636 113.7568 114.1019 114.2692 114.3555 114.5600 114.7207 114.8440 115.1888 115.2559 115.3623 116.0248 116.0976 116.2334 116.5735 116.7349 117.1330 117.3808 117.6164 117.8708 118.1339 118.4159 118.7082 118.7945 118.8245 119.1354 119.2053 119.5913 119.9985 120.3598 120.6014 120.6686 120.8296 120.9140 121.0737 121.3430 121.5526 122.0078 122.2997 122.9658 123.0713 123.1793 123.8436 124.1325 124.6470 125.1891 125.9407 126.4531 126.7860 127.1290 127.9131 128.0632 128.3515 128.7382 129.2435 129.3373 129.6738 130.0187 130.3340 130.6765 130.8191 131.1385 131.5413 131.9720 132.5475 132.7175 133.0633 133.5035 133.7052 134.5696 134.7802 135.1281 135.5277 135.5480 136.0415 136.2182 136.6754 137.1058 137.3703 137.6044 137.9262 138.1012 138.4781 138.7437 139.0315 139.4682 140.1178 140.2032 140.5376 141.1843 141.3221 141.5399 142.0121 142.3861 142.7463 143.5559 143.7428 144.1836 144.5433 144.6704 144.8135 145.2197 145.5883 145.7274 146.1190 146.2944 146.8075 146.8811 147.4781 147.8034 148.1537 148.4633 148.6391 148.8638 148.9042 148.9962 149.4819 149.9335 150.2178 150.5193 150.9877 151.2746 151.8480 152.0579 152.3470 152.4764 152.8472 152.9952 153.4266 153.5201 153.9537 154.2405 154.5425 154.8439 155.0336 155.1672 155.3147 155.5821 155.7610 155.8313 156.2271 156.9352 157.1933 157.8160 157.9208 158.2766 158.3551 158.5301 158.7011 158.9069 159.4784 159.6963 160.2049 160.3700 160.8235 161.2966 161.9506 162.5053 164.5803 165.8534 166.4752 167.5290 168.5945 170.0091 171.0199 172.8576 174.5163 177.0926 177.9147 178.5709 180.8786 181.2509 185.7479 186.3980 188.1402 193.0568 194.0016 195.5974 199.2107 205.9318 206.8467 637.1976 639.1190 640.0944 640.4211 642.1622 646.0015 646.2194 646.8174 648.0331 895.3421 901.4270 1197.4386 1208.4760 -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 30 31 32 O O N N 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 H H -0.341378 -0.577677 -0.229825 -0.239906 -0.072957 -0.122952 -0.042675 -0.201967 -0.192612 0.033403 -0.092292 0.534004 -0.274707 0.063547 0.073531 0.071859 0.086793 0.092880 0.106205 0.178228 0.080261 0.101660 0.099452 0.075354 0.099027 0.100601 0.109586 0.090918 0.063716 0.065920 0.093742 0.084508 0.083751 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 O O N N 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 H H 8.3414 8.5777 7.2298 7.2399 6.0730 6.1230 6.0427 6.2020 6.1926 5.9666 6.0923 5.4660 6.2747 0.9365 0.9265 0.9281 0.9132 0.9071 0.8938 0.8218 0.9197 0.8983 0.9005 0.9246 0.9010 0.8994 0.8904 0.9091 0.9363 0.9341 0.9063 0.9155 0.9162 8.0000 8.0000 7.0000 7.0000 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 1.0000 1.0000 -0.3414 -0.5777 -0.2298 -0.2399 -0.0730 -0.1230 -0.0427 -0.2020 -0.1926 0.0334 -0.0923 0.5340 -0.2747 0.0635 0.0735 0.0719 0.0868 0.0929 0.1062 0.1782 0.0803 0.1017 0.0995 0.0754 0.0990 0.1006 0.1096 0.0909 0.0637 0.0659 0.0937 0.0845 0.0838 2.0738 1.9128 2.8950 3.2067 3.7831 3.9506 3.8830 3.9317 3.9285 3.8445 3.8608 4.2766 3.9456 1.0289 1.0263 1.0075 1.0010 1.0150 1.0046 1.0143 1.0030 0.9951 0.9945 1.0042 0.9959 0.9952 0.9996 1.0143 1.0122 1.0237 1.0024 1.0008 1.0016 2.0738 1.9128 2.8950 3.2067 3.7831 3.9506 3.8830 3.9317 3.9285 3.8445 3.8608 4.2766 3.9456 1.0289 1.0263 1.0075 1.0010 1.0150 1.0046 1.0143 1.0030 0.9951 0.9945 1.0042 0.9959 0.9952 0.9996 1.0143 1.0122 1.0237 1.0024 1.0008 1.0016 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8766 1.1655 1.7538 0.9957 0.9511 0.9684 0.8916 1.3040 0.9640 0.9159 0.9168 0.9879 1.0231 1.0109 0.9858 1.0160 0.9888 0.9785 0.9889 0.9925 0.9838 0.9890 0.9878 0.9492 0.9765 1.0099 0.9368 0.9923 1.0036 0.9943 0.9932 0.9928 0 9 0 11 1 11 2 5 2 7 2 8 3 6 3 11 3 19 4 5 4 6 4 13 4 14 5 15 5 16 6 17 6 18 7 20 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 12 10 28 10 29 12 30 12 31 12 32 -0.011023750 -615.071670922320 5.72937 -5.65741 0.07196 -7.91596 7.99518 0.07922 3.60826 -4.66120 -1.05293 1.05836 2.69013