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:-2.5859,1.02,-.8437;-1.3482,1.0733,1.0501;3.721,-1.2569,.0039;-.4065,1.343,-.9977;1.5615,-.0698,-.4345;2.9903,-.001,.0821;.9666,1.3286,-.5431;3.1348,-2.263,.8677;5.1003,-1.0349,.3899;-3.8153,.841,-.1285;-4.2559,-.608,-.108;-1.4375,1.1287,-.1651;-3.3596,-1.5425,.6906;1.5434,-.544,-1.419;.9351,-.6731,.2271;2.9784,.3886,1.115;3.5381,.7355,-.513;1.0279,1.845,.4151;1.5475,1.9228,-1.2488;-.5711,1.26,-1.9892;3.0859,-1.9518,1.9227;3.724,-3.1794,.8213;2.1243,-2.5165,.549;5.2114,-.6767,1.4248;5.5633,-.2969,-.2663;5.6712,-1.9597,.2989;-4.5472,1.4447,-.6652;-3.735,1.241,.8831;-5.2626,-.6158,.3181;-4.3588,-.9715,-1.1337;-3.2413,-1.2013,1.7198;-3.7902,-2.5436,.7245;-2.3656,-1.6378,.2513; 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 841.3350516231 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 6.365e-05 Time for diagonalization 0.172 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 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:-2.5859,1.02,-.8437;-1.3482,1.0733,1.0501;3.721,-1.2569,.0039;-.4065,1.343,-.9977;1.5615,-.0698,-.4345;2.9903,-.001,.0821;.9666,1.3286,-.5431;3.1348,-2.263,.8677;5.1003,-1.0349,.3899;-3.8153,.841,-.1285;-4.2559,-.608,-.108;-1.4375,1.1287,-.1651;-3.3596,-1.5425,.6906;1.5434,-.5439,-1.419;.9351,-.6731,.2271;2.9784,.3886,1.115;3.5381,.7355,-.513;1.0279,1.845,.4151;1.5475,1.9228,-1.2488;-.5711,1.26,-1.9892;3.0859,-1.9518,1.9227;3.724,-3.1794,.8213;2.1243,-2.5165,.549;5.2114,-.6767,1.4248;5.5633,-.2969,-.2663;5.6712,-1.9597,.2989;-4.5472,1.4447,-.6652;-3.735,1.241,.8831;-5.2626,-.6158,.3182;-4.3588,-.9715,-1.1337;-3.2413,-1.2013,1.7198;-3.7902,-2.5436,.7245;-2.3656,-1.6378,.2513; 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:-2.5859,1.02,-.8437;-1.3482,1.0733,1.0501;3.721,-1.2569,.0039;-.4065,1.343,-.9977;1.5615,-.0698,-.4345;2.9903,-.001,.0821;.9666,1.3286,-.5431;3.1348,-2.263,.8677;5.1003,-1.0349,.3899;-3.8153,.841,-.1285;-4.2559,-.608,-.108;-1.4375,1.1287,-.1651;-3.3596,-1.5425,.6906;1.5434,-.544,-1.419;.9351,-.6731,.2271;2.9784,.3886,1.115;3.5381,.7355,-.513;1.0279,1.845,.4151;1.5475,1.9228,-1.2488;-.5711,1.26,-1.9892;3.0859,-1.9518,1.9227;3.724,-3.1794,.8213;2.1243,-2.5165,.549;5.2114,-.6767,1.4248;5.5633,-.2969,-.2663;5.6712,-1.9597,.2989;-4.5472,1.4447,-.6652;-3.735,1.241,.8831;-5.2626,-.6158,.3181;-4.3588,-.9715,-1.1337;-3.2413,-1.2013,1.7198;-3.7902,-2.5436,.7245;-2.3656,-1.6378,.2513; 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 2012 GEPOL Volume 1425.4023 GEPOL Surface-area 900.3347 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06009323 841.33505162 -1456.39514486 -2504.65968539 1048.26454054 -0.02694333 -1227.26403637 612.20394314 2.00466536 51.999926560751 51.999926560751 103.999853121502 -59.909533837013 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 -524.4446 -522.6793 -392.9936 -392.1450 -283.7553 -280.8874 -280.3560 -279.9211 -279.6881 -279.6736 -279.3780 -279.2742 -279.0471 -33.5130 -30.9021 -28.5355 -28.2585 -24.7195 -24.1422 -22.4698 -22.0590 -21.4853 -20.0716 -19.2036 -18.6247 -18.4822 -17.8833 -16.4667 -16.0177 -15.8469 -15.4974 -15.1636 -15.0025 -14.5925 -14.4928 -14.2565 -13.9073 -13.2695 -12.9785 -12.7752 -12.7508 -12.3951 -12.2415 -12.0118 -11.8495 -11.7643 -11.4331 -11.3526 -10.7533 -10.5904 -9.5624 -8.4525 3.1826 3.5269 3.5755 3.9118 4.0351 4.3045 4.6389 4.7584 4.8075 5.0413 5.1173 5.2218 5.3037 5.4650 5.5879 5.7994 5.9494 6.0921 6.1558 6.3712 6.4061 6.6544 6.7981 7.2673 7.3480 7.3989 7.6870 7.7494 7.9462 8.0939 8.3569 8.4994 8.7117 8.9595 9.1509 9.2351 9.6925 9.7639 9.8083 9.8964 10.0444 10.6858 10.9588 11.0394 11.1412 11.2235 11.5062 11.9009 11.9635 12.1346 12.3421 12.5455 12.7620 12.8603 12.8923 13.3000 13.4494 13.6728 13.6877 13.9044 14.0126 14.1890 14.2587 14.3911 14.4285 14.6562 14.7380 14.8267 14.9220 15.0056 15.1737 15.2544 15.4012 15.4732 15.5768 15.6578 15.8072 15.8943 16.1238 16.4408 16.7269 16.9088 16.9983 17.3721 17.5162 17.8376 18.0121 18.1169 18.2964 18.6207 18.8507 19.0983 19.5315 19.7264 19.8287 20.2080 20.3662 20.7053 20.7830 20.9881 21.6404 22.2397 22.4536 22.7610 22.8031 23.0461 23.2118 23.3215 23.8905 24.1592 24.2458 24.5265 24.7534 24.8903 25.2950 25.4086 25.7303 26.1416 26.4054 26.8974 27.0148 27.2735 27.3147 27.7082 27.8512 28.1387 28.5718 28.6922 28.9911 29.0526 29.0976 29.3761 29.4675 29.8013 30.0883 30.2224 30.4205 30.5958 30.9075 31.1025 31.2592 31.3827 31.5301 31.7534 31.9318 32.2080 32.4768 32.7881 32.9080 33.1414 33.4413 33.5419 33.8160 34.0665 34.3398 34.4201 34.6488 34.9953 35.2396 35.5513 35.5646 35.7516 35.9874 36.2140 36.4803 36.7911 37.1353 37.1743 37.5903 37.6867 38.1574 38.2624 38.4007 38.5485 39.0348 39.2349 39.7309 39.9286 40.1738 40.6136 40.8754 40.9208 40.9889 41.3469 41.5953 41.6637 41.8451 42.0602 42.2872 42.4137 42.4736 42.5368 42.6671 42.8678 42.9554 43.1716 43.4670 43.8405 43.8804 43.9855 44.3763 44.4489 44.5040 44.6232 45.1735 45.3226 45.4119 45.9207 46.0343 46.2022 46.6491 46.7915 47.1229 47.3080 47.6251 47.7590 47.9339 48.1622 48.5897 49.0144 49.4404 49.8274 50.5246 51.1064 51.2489 51.8718 52.1307 52.8362 53.0139 53.2214 53.9731 54.1695 54.5244 55.9717 56.3641 56.6551 57.3977 57.5493 57.9177 58.3060 58.5378 59.4562 59.7539 59.7851 60.0206 60.3000 60.7374 60.8856 61.4261 61.8610 62.4418 63.0764 63.3526 63.8780 64.0319 64.4860 64.9603 65.5391 65.8413 66.4969 67.6917 67.8576 68.4719 69.0691 69.9518 70.4281 70.5646 71.0323 71.1524 71.5158 71.7352 72.2448 72.7752 72.9160 73.1000 73.2751 73.4645 73.9181 73.9616 74.1231 74.4410 74.6464 75.1203 75.4493 75.8819 76.2515 76.7171 77.0596 77.2400 77.9588 78.1301 78.4261 78.4925 78.8637 79.3772 79.5624 79.8058 79.9190 80.0871 80.1576 80.5140 80.5801 81.0066 81.1624 81.2066 81.2863 81.4798 81.7764 82.1504 82.3042 82.3518 82.5199 82.8642 82.9905 83.6915 84.0445 84.5729 84.7046 84.8768 85.0529 85.3855 85.4189 85.5160 85.8893 86.1679 86.2934 86.5181 86.5906 86.6573 87.3369 87.3916 87.4831 87.7050 87.9637 88.2448 88.4903 88.6866 88.8361 89.0854 89.1965 89.2610 89.5955 89.8700 89.9225 90.2228 90.2529 90.3018 90.5563 90.8908 91.0202 91.2723 91.5400 91.7289 91.8708 92.1638 92.5854 92.9344 93.1785 93.3824 93.7419 94.3192 94.4357 94.7694 94.8643 95.1333 95.1571 96.0706 96.1773 96.5613 96.8820 97.0564 97.2899 97.5438 97.7505 98.1160 98.3558 98.5819 98.8353 99.1656 99.5306 99.6208 99.9117 100.0904 100.2035 100.6567 100.7359 100.9183 101.1035 101.3063 101.5871 101.9783 102.1747 102.2768 102.5159 102.7918 103.0551 103.3448 103.4662 103.7811 104.0901 104.2504 104.7724 104.9272 105.1902 105.3659 105.5508 106.1637 106.5751 106.6222 106.9380 107.1717 107.2859 107.6340 107.7276 108.1334 108.5114 108.5796 108.8705 109.0733 109.2364 109.3347 109.5950 109.8622 109.9426 110.2579 110.5788 110.7601 110.9151 111.4858 111.8837 111.9998 112.6854 112.8692 113.0547 113.1244 113.3019 113.3577 113.7934 113.9395 114.2117 114.3628 114.4388 114.6051 114.8124 114.8701 115.0994 115.3446 115.5458 115.8857 116.2238 116.4099 116.8059 116.9604 117.3088 117.4320 117.6925 117.7962 118.0787 118.2863 118.7117 118.8311 119.0401 119.2973 119.4635 119.5927 120.1065 120.4851 120.6103 120.7791 120.9530 120.9927 121.5587 121.7001 121.7603 122.0216 122.3681 122.9240 123.0724 123.3345 123.8973 124.4403 124.6737 125.1318 125.2804 126.1331 126.7543 127.5062 127.9722 128.1964 128.4637 128.6851 129.0290 129.2847 129.6365 129.9832 130.3019 130.4830 130.9179 131.2549 131.5657 132.2019 132.5549 132.7379 133.2660 133.5554 133.8197 134.0720 134.7802 135.0165 135.3408 135.4599 135.6803 136.1245 136.6955 136.8586 137.2147 137.6670 138.0327 138.4805 138.7213 138.8072 139.5149 139.7552 140.0878 140.3820 140.7169 141.1941 141.3729 141.5012 141.9854 142.5406 142.8908 143.2749 144.1297 144.1661 144.4145 144.6897 144.7861 145.0781 145.6063 145.9746 146.2565 146.7135 146.9009 146.9560 147.5146 147.8260 148.3203 148.4329 148.7642 148.9479 149.0940 149.2574 149.6868 150.0426 150.2644 150.4300 150.6533 150.9979 151.4486 151.7239 152.1592 152.4664 152.8938 153.2054 153.3984 153.6038 153.6784 154.2014 154.4578 154.6895 154.8429 155.2861 155.4854 155.5550 155.7736 155.8064 156.3705 156.8580 157.1683 157.6428 157.9788 158.3079 158.4196 158.7610 158.9020 158.9608 159.1171 159.6455 160.3478 160.5252 160.8779 161.3160 162.2914 162.6155 164.4740 165.8778 166.4298 167.2647 168.8871 170.1001 170.9815 172.9679 174.4033 177.7010 177.8783 179.0232 181.0259 181.4833 185.1289 186.6447 188.3129 193.7152 194.2397 195.6627 198.6570 205.8358 206.9620 637.1037 639.1982 640.4718 641.1216 642.2570 646.1844 646.7834 647.0708 648.0064 895.3311 901.2133 1198.1123 1208.8889 -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 -0.338912 -0.573116 -0.231594 -0.238913 -0.066212 -0.123017 -0.043622 -0.200389 -0.192787 0.023393 -0.082986 0.528267 -0.276271 0.063125 0.071866 0.072095 0.086391 0.091649 0.105860 0.177122 0.078688 0.101893 0.099880 0.075710 0.098894 0.100476 0.108519 0.094367 0.066777 0.063170 0.083054 0.095535 0.081087 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 8.3389 8.5731 7.2316 7.2389 6.0662 6.1230 6.0436 6.2004 6.1928 5.9766 6.0830 5.4717 6.2763 0.9369 0.9281 0.9279 0.9136 0.9084 0.8941 0.8229 0.9213 0.8981 0.9001 0.9243 0.9011 0.8995 0.8915 0.9056 0.9332 0.9368 0.9169 0.9045 0.9189 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 -0.3389 -0.5731 -0.2316 -0.2389 -0.0662 -0.1230 -0.0436 -0.2004 -0.1928 0.0234 -0.0830 0.5283 -0.2763 0.0631 0.0719 0.0721 0.0864 0.0916 0.1059 0.1771 0.0787 0.1019 0.0999 0.0757 0.0989 0.1005 0.1085 0.0944 0.0668 0.0632 0.0831 0.0955 0.0811 2.0679 1.9180 2.8954 3.2039 3.7930 3.9535 3.8865 3.9299 3.9292 3.8581 3.8772 4.2948 3.9374 1.0290 1.0246 1.0074 1.0010 1.0164 1.0047 1.0148 1.0038 0.9949 0.9946 1.0038 0.9963 0.9948 0.9996 1.0174 1.0138 1.0126 1.0051 1.0059 1.0009 2.0679 1.9180 2.8954 3.2039 3.7930 3.9535 3.8865 3.9299 3.9292 3.8581 3.8772 4.2948 3.9374 1.0290 1.0246 1.0074 1.0010 1.0164 1.0047 1.0148 1.0038 0.9949 0.9946 1.0038 0.9963 0.9948 0.9996 1.0174 1.0138 1.0126 1.0051 1.0059 1.0009 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8620 1.1730 1.7607 0.9939 0.9514 0.9686 0.8885 1.3033 0.9637 0.9197 0.9216 0.9903 1.0166 1.0109 0.9862 1.0135 0.9896 0.9788 0.9890 0.9924 0.9834 0.9894 0.9876 0.9648 0.9852 0.9998 0.9346 0.9958 0.9997 0.9941 0.9946 0.9877 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 -0.011712275 -615.071805508319 8.15073 -8.11973 0.03100 -9.08634 9.07243 -0.01391 3.15409 -4.23606 -1.08197 1.08251 2.75152