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:-2.4428,-.3755,-.0057;-1.1315,1.4192,-.377;4.0651,-.3701,-.1906;-.2803,-.686,-.343;1.8042,.0933,.7624;3.231,.5727,.534;1.1045,-.3096,-.5296;4.2947,-1.586,.5571;5.3201,.2396,-.5674;-3.6041,.4575,.0386;-4.8037,-.4274,.2982;-1.2681,.2168,-.2464;-6.0868,.3898,.3221;1.7768,-.7388,1.471;1.2544,.9118,1.2342;3.6762,.8408,1.5084;3.1946,1.4984,-.0482;1.1602,.5041,-1.2554;1.6081,-1.1612,-.9845;-.4921,-1.6547,-.1633;4.8008,-1.416,1.5214;4.9164,-2.2686,-.0248;3.3587,-2.1061,.7643;5.9136,-.4563,-1.1632;5.9367,.5481,.2924;5.142,1.126,-1.179;-3.7212,.9882,-.9105;-3.5038,1.205,.8306;-4.8695,-1.1937,-.4786;-4.678,-.9478,1.2511;-6.9509,-.246,.5147;-6.0626,1.1539,1.1012;-6.2575,.8945,-.6305; 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 822.6420651299 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 8.097e-05 Time for diagonalization 0.169 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 0.256 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:-2.4428,-.3755,-.0057;-1.1315,1.4192,-.377;4.0651,-.3701,-.1906;-.2803,-.686,-.343;1.8042,.0933,.7624;3.231,.5727,.534;1.1045,-.3096,-.5296;4.2947,-1.586,.5571;5.3201,.2396,-.5674;-3.6041,.4575,.0386;-4.8037,-.4274,.2982;-1.2681,.2168,-.2464;-6.0868,.3898,.3221;1.7768,-.7388,1.471;1.2544,.9118,1.2342;3.6762,.8408,1.5084;3.1946,1.4984,-.0482;1.1602,.5041,-1.2554;1.6081,-1.1612,-.9845;-.4921,-1.6547,-.1633;4.8008,-1.416,1.5214;4.9164,-2.2686,-.0248;3.3587,-2.1061,.7643;5.9136,-.4563,-1.1632;5.9367,.5481,.2924;5.142,1.126,-1.179;-3.7212,.9882,-.9105;-3.5038,1.205,.8306;-4.8695,-1.1937,-.4786;-4.678,-.9478,1.2511;-6.9509,-.246,.5147;-6.0626,1.1539,1.1012;-6.2575,.8945,-.6305; 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 "1-OCTANOL" 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:-2.4428,-.3755,-.0057;-1.1315,1.4192,-.377;4.0651,-.3701,-.1906;-.2803,-.686,-.343;1.8042,.0933,.7624;3.231,.5727,.534;1.1045,-.3096,-.5296;4.2947,-1.586,.5571;5.3201,.2396,-.5674;-3.6041,.4575,.0386;-4.8037,-.4274,.2982;-1.2681,.2168,-.2464;-6.0868,.3898,.3221;1.7768,-.7388,1.471;1.2544,.9118,1.2342;3.6762,.8408,1.5084;3.1946,1.4984,-.0482;1.1602,.5041,-1.2554;1.6081,-1.1612,-.9845;-.4921,-1.6547,-.1633;4.8008,-1.416,1.5214;4.9164,-2.2686,-.0248;3.3587,-2.1061,.7643;5.9136,-.4563,-1.1632;5.9367,.5481,.2924;5.142,1.126,-1.179;-3.7212,.9882,-.9105;-3.5038,1.205,.8306;-4.8695,-1.1937,-.4786;-4.678,-.9478,1.2511;-6.9509,-.246,.5147;-6.0626,1.1539,1.1012;-6.2575,.8945,-.6305; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2015 GEPOL Volume 1434.1012 GEPOL Surface-area 906.5914 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06346701 822.64206513 -1437.70553214 -2467.13235966 1029.42682752 -0.02132240 -1227.26367469 612.20020768 2.00467700 52.000088640809 52.000088640809 104.000177281618 -59.908359533612 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 -524.3883 -522.5460 -392.9309 -392.0975 -283.6058 -280.8985 -280.2962 -279.9455 -279.7259 -279.7252 -279.4145 -279.2759 -279.1401 -33.4830 -30.8001 -28.4859 -28.2532 -24.7801 -24.1309 -22.4402 -22.1083 -21.3875 -20.0725 -19.1266 -18.6903 -18.2702 -17.9776 -16.4709 -16.2020 -15.8386 -15.5039 -15.3282 -14.8770 -14.6058 -14.5068 -14.0447 -13.6887 -13.2214 -13.0772 -12.8414 -12.5541 -12.4417 -12.2773 -12.2560 -11.6844 -11.6524 -11.6005 -11.3584 -10.8120 -10.4842 -9.5123 -8.3034 3.2326 3.4818 3.6422 3.7096 4.0626 4.3115 4.5274 4.6901 4.8855 4.9526 5.0739 5.1735 5.4514 5.5207 5.7161 5.8074 5.9588 6.0105 6.3631 6.4600 6.6218 6.6741 6.7498 7.0323 7.0604 7.3036 7.6783 7.7049 7.9443 8.0230 8.2453 8.3298 8.4175 8.6245 8.8172 8.9193 9.0418 9.7909 9.8714 10.2695 10.3760 10.7052 10.7449 11.0616 11.2048 11.2935 11.4880 11.8846 12.0185 12.3605 12.3655 12.6757 12.7564 13.0420 13.1307 13.1995 13.5165 13.6018 13.7038 13.7573 14.0012 14.0152 14.1500 14.2327 14.3357 14.5468 14.7043 14.8087 14.8646 14.9680 14.9829 15.0508 15.1917 15.4327 15.5773 15.7960 15.9096 16.0226 16.1059 16.3021 16.5420 16.7052 16.8712 17.0781 17.2351 17.6130 17.8330 18.0593 18.1940 18.5042 18.6182 19.1317 19.2078 19.5313 19.8685 20.1221 20.2184 20.7356 20.8093 21.2577 21.4102 21.7656 22.3550 22.4609 22.6495 22.9129 23.4397 23.5984 23.9297 24.1371 24.3282 24.5394 24.7738 25.1006 25.1830 25.3328 25.7036 25.8124 26.2034 26.5863 26.8950 27.0250 27.2435 27.5504 28.0433 28.1746 28.3501 28.4130 28.6270 29.0372 29.1137 29.4250 29.4319 29.7363 29.8901 29.9517 30.0896 30.3720 30.5262 30.7950 30.9805 31.1392 31.4693 31.8230 31.9635 31.9786 32.5263 32.9289 33.0666 33.3391 33.4288 33.8968 34.0772 34.2144 34.3518 34.6568 34.7233 35.1597 35.2005 35.3532 35.8303 35.9759 36.0176 36.3262 36.3565 36.7035 36.7140 37.1668 37.2227 37.4901 37.7823 38.0079 38.3629 38.6639 38.9630 39.4131 39.6337 40.0925 40.1362 40.3960 40.6488 40.8040 40.9788 41.1242 41.3284 41.4400 41.6362 41.6970 41.8435 42.1543 42.2564 42.3977 42.6350 42.7914 43.0629 43.1920 43.2968 43.4715 43.8135 44.0117 44.1207 44.4318 44.7587 44.7712 45.1272 45.1817 45.5731 45.6320 45.9876 46.3939 46.5152 46.8281 46.9341 47.5676 47.6460 47.8227 48.1212 48.5204 49.0408 49.4482 49.9959 50.3224 50.6517 50.6911 50.9792 51.7661 52.2181 52.9615 53.0531 53.6247 54.2606 54.3928 54.8402 56.3963 56.7714 56.8618 57.4845 57.7440 58.1078 58.2847 58.7687 59.1173 59.3852 59.6324 60.0810 60.2878 60.5555 60.8945 61.2098 61.5460 61.7962 62.1585 62.7642 63.6978 63.8721 64.4886 65.2862 65.8659 66.1244 66.6596 67.0619 68.0759 68.2844 69.8645 69.9907 70.6366 70.7176 71.1952 71.5328 71.6173 71.6288 72.1179 72.3788 72.6703 72.9150 73.0584 73.3002 73.4185 73.8801 74.0598 74.1424 74.7989 75.0350 75.4819 76.0367 76.3169 76.6021 77.0595 77.3601 77.8410 78.2067 78.5395 78.6378 79.2174 79.4272 79.4641 79.6732 80.0379 80.0799 80.4058 80.4955 80.6396 80.7874 81.0164 81.1755 81.4559 81.6288 82.0201 82.2025 82.3347 82.5701 83.0738 83.3455 83.3712 83.6885 83.9257 84.1309 84.4454 84.5499 84.8804 85.0865 85.3266 85.6504 85.9679 86.0768 86.3668 86.5862 86.6935 86.8394 86.9942 87.2637 87.4244 87.5844 87.6887 87.8497 88.3783 88.4909 88.9507 89.1825 89.2380 89.4856 89.6103 89.8042 89.8545 90.0598 90.1396 90.2296 90.5117 90.7930 90.8319 91.1484 91.7354 91.7504 92.0318 92.2002 92.9525 93.2775 93.6633 93.7087 93.7575 93.9933 94.0732 94.4014 94.7568 95.2439 95.3563 95.7619 96.5336 96.5869 96.7246 96.9467 97.3422 97.4491 97.5786 97.7074 97.9754 98.2276 98.5243 98.7120 99.1355 99.6948 100.0375 100.1132 100.4345 100.7211 100.7653 100.9375 101.2483 101.4515 101.9723 102.0700 102.1783 102.2713 102.4291 102.7024 103.0015 103.4070 103.6384 103.9188 104.2081 104.3543 104.8180 105.2477 105.5530 105.7801 106.0384 106.3944 106.6761 106.8310 107.0221 107.0628 107.2479 107.5258 107.6543 107.8135 108.1182 108.2813 108.5580 108.6936 108.9603 109.2003 109.4733 109.7807 109.8703 110.0061 110.3992 110.4884 111.1943 111.3831 111.6431 111.7520 112.1986 112.3501 112.4305 112.6924 113.0902 113.3090 113.7381 113.7973 113.9930 114.2225 114.3595 114.6195 114.6855 115.0916 115.3101 115.5170 115.6038 115.7307 116.0053 116.7939 117.1161 117.3395 117.3812 117.6267 117.7370 117.9899 118.1714 118.3939 118.7181 118.8293 119.0264 119.2492 119.4348 119.5924 119.9348 119.9755 120.3842 120.4597 120.7438 120.9708 121.4216 121.8065 121.9951 122.0241 122.5583 122.7148 122.8428 123.4979 124.1257 124.7587 125.1591 125.3752 125.9525 126.2059 126.8341 127.1408 127.3621 127.7578 128.0023 128.4544 129.0385 129.3899 129.9182 130.0423 130.4605 131.0454 131.2399 131.3668 131.6314 131.9479 132.3168 132.6236 133.2375 133.4624 133.7578 134.0406 134.6648 134.9373 135.0126 135.3829 135.4173 136.0800 136.4740 136.6922 137.0468 137.2193 137.5561 137.6446 138.5864 138.8151 138.9716 139.2449 139.7604 140.3900 140.6867 140.8087 141.1111 141.3495 141.9031 142.2651 142.7577 143.5606 143.7469 144.0870 144.4813 144.6684 144.9603 145.1233 145.3268 146.0925 146.2804 146.6484 147.0600 147.4711 147.6462 148.0425 148.1363 148.3323 148.5559 148.9113 148.9510 149.3781 149.4640 149.5531 149.9583 150.2358 150.7239 151.6337 151.9469 152.0172 152.3346 152.6418 152.7120 152.8292 153.2859 153.6320 153.8102 154.0201 154.2549 154.4713 155.0205 155.1333 155.4900 155.6240 155.9325 156.2612 156.4494 156.9004 156.9695 157.6883 157.8797 157.9781 158.2918 158.4259 158.7723 158.8723 159.4318 160.0072 160.1642 160.6698 161.0580 161.7553 162.5941 163.4928 164.6127 166.0406 167.3257 168.0366 169.2312 169.6399 170.7477 172.9823 174.7049 176.5664 176.9977 178.6632 180.6942 181.8031 186.4461 186.5992 188.2348 192.4669 194.4609 195.9206 199.8274 206.4137 207.0804 637.1516 639.9448 640.4949 640.8589 642.5061 645.8657 646.7206 646.8607 647.7661 896.9264 902.1007 1197.3164 1209.5466 -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 -0.330148 -0.546019 -0.248058 -0.240577 -0.119016 -0.096180 -0.031885 -0.191011 -0.190744 0.036749 -0.086532 0.515575 -0.275836 0.072397 0.086744 0.083926 0.091060 0.092657 0.095452 0.173043 0.078933 0.099303 0.095392 0.098044 0.071789 0.097461 0.090306 0.091688 0.063189 0.063709 0.093456 0.082464 0.082670 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 8.3301 8.5460 7.2481 7.2406 6.1190 6.0962 6.0319 6.1910 6.1907 5.9633 6.0865 5.4844 6.2758 0.9276 0.9133 0.9161 0.9089 0.9073 0.9045 0.8270 0.9211 0.9007 0.9046 0.9020 0.9282 0.9025 0.9097 0.9083 0.9368 0.9363 0.9065 0.9175 0.9173 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 -0.3301 -0.5460 -0.2481 -0.2406 -0.1190 -0.0962 -0.0319 -0.1910 -0.1907 0.0367 -0.0865 0.5156 -0.2758 0.0724 0.0867 0.0839 0.0911 0.0927 0.0955 0.1730 0.0789 0.0993 0.0954 0.0980 0.0718 0.0975 0.0903 0.0917 0.0632 0.0637 0.0935 0.0825 0.0827 2.0714 1.9581 2.8652 3.1847 3.8197 3.9005 3.8416 3.9335 3.9340 3.8518 3.9248 4.3000 3.9517 1.0128 1.0271 1.0105 0.9996 1.0175 1.0232 1.0179 1.0059 0.9967 0.9926 0.9954 1.0009 0.9971 0.9991 0.9994 1.0103 1.0101 1.0036 1.0014 1.0014 2.0714 1.9581 2.8652 3.1847 3.8197 3.9005 3.8416 3.9335 3.9340 3.8518 3.9248 4.3000 3.9517 1.0128 1.0271 1.0105 0.9996 1.0175 1.0232 1.0179 1.0059 0.9967 0.9926 0.9954 1.0009 0.9971 0.9991 0.9994 1.0103 1.0101 1.0036 1.0014 1.0014 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8649 1.1685 1.7919 0.9359 0.9491 0.9732 0.8871 1.2891 0.9675 0.9353 0.9038 1.0098 1.0102 1.0002 0.9947 1.0074 0.9938 0.9803 0.9890 0.9897 0.9884 0.9786 0.9903 0.9683 0.9859 0.9836 0.9446 0.9977 0.9972 0.9945 0.9907 0.9912 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 -0.011073623 -615.074540636415 5.58943 -5.42148 0.16795 -1.86613 0.54007 -1.32607 3.00486 -2.50562 0.49924 1.42685 3.62677