Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N C C C C C C C C C C H H H H H H H H H 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 214.17689999999988 AuxInfo=1/0/N:15,14,12,11,10,9,13,7,6,8,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24nSOO1O1N2C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s6;s2s5s7;s6;s7;s9;s10s11;s2;s13;s14;s9;s10;s11;s12;s13;s13;s14;s15;s15;/rC:.6643,1.5401,-.1517;-1.6493,-1.3205,-.3849;.6955,2.2764,1.1007;1.0045,2.2542,-1.3696;-.8167,.814,-.3273;1.5859,.0319,-.0084;.676,-1.0073,-.0734;-.6811,-.4648,-.2683;2.9359,-.1668,.1644;1.0983,-2.3182,.0411;3.363,-1.4879,.2761;2.4591,-2.5431,.2196;-3.0036,-.8379,-.553;-3.5921,-.4225,.7516;-4.1888,.7465,.9362;3.6385,.6539,.2116;.4014,-3.1438,-.0036;4.4156,-1.6945,.4123;2.8213,-3.5573,.3157;-3.0252,-.0333,-1.2887;-3.533,-1.6976,-.9617;-3.5648,-1.1575,1.5494;-4.6616,.9946,1.8772;-4.2348,1.4939,.1535; 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 836 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 602 ENuc 1121.8140388631 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 6.924e-06 Time for diagonalization 0.122 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.190 sec 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 214.17689999999988 AuxInfo=1/0/N:15,14,12,11,10,9,13,7,6,8,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24nSOO1O1N2C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s6;s2s5s7;s6;s7;s9;s10s11;s2;s13;s14;s9;s10;s11;s12;s13;s13;s14;s15;s15;/rC:.6643,1.5401,-.1517;-1.6493,-1.3205,-.3849;.6955,2.2764,1.1007;1.0045,2.2542,-1.3696;-.8167,.814,-.3273;1.5859,.0319,-.0084;.676,-1.0073,-.0734;-.6811,-.4648,-.2683;2.9359,-.1668,.1644;1.0983,-2.3182,.0411;3.363,-1.4879,.2761;2.4591,-2.5431,.2196;-3.0036,-.8379,-.553;-3.5921,-.4225,.7516;-4.1888,.7465,.9362;3.6385,.6539,.2116;.4014,-3.1438,-.0036;4.4156,-1.6945,.4123;2.8213,-3.5573,.3157;-3.0252,-.0333,-1.2887;-3.533,-1.6976,-.9617;-3.5648,-1.1575,1.5494;-4.6616,.9946,1.8772;-4.2348,1.4939,.1535; 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" 214.17689999999988 AuxInfo=1/0/N:15,14,12,11,10,9,13,7,6,8,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24nSOO1O1N2C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s6;s2s5s7;s6;s7;s9;s10s11;s2;s13;s14;s9;s10;s11;s12;s13;s13;s14;s15;s15;/rC:.6643,1.5401,-.1517;-1.6493,-1.3205,-.3849;.6955,2.2764,1.1007;1.0045,2.2542,-1.3696;-.8167,.814,-.3273;1.5859,.0319,-.0084;.676,-1.0073,-.0734;-.6811,-.4648,-.2683;2.9359,-.1668,.1644;1.0983,-2.3182,.0411;3.363,-1.4879,.2761;2.4591,-2.5431,.2196;-3.0036,-.8379,-.553;-3.5921,-.4225,.7516;-4.1888,.7465,.9362;3.6385,.6539,.2116;.4014,-3.1438,-.0036;4.4156,-1.6945,.4123;2.8213,-3.5573,.3157;-3.0252,-.0333,-1.2887;-3.533,-1.6976,-.9617;-3.5648,-1.1575,1.5494;-4.6616,.9946,1.8772;-4.2348,1.4939,.1535; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1429 GEPOL Volume 1422.0585 GEPOL Surface-area 812.1825 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1065.13796480 1121.81403886 -2186.95200366 -3685.25799381 1498.30599015 -0.03695466 -2126.64116861 1061.50320381 2.00342416 58.000009364702 58.000009364702 116.000018729404 -81.780108628699 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.3773 -525.4194 -523.6924 -523.6774 -393.0784 -283.7078 -281.4274 -281.0549 -280.8755 -280.5492 -280.4757 -280.3353 -280.2793 -279.8706 -279.6028 -224.0473 -168.3989 -168.3187 -168.3162 -34.1796 -33.8051 -30.9364 -29.5482 -27.4265 -25.2679 -24.6350 -24.4546 -23.0795 -21.7140 -20.7609 -20.1010 -19.2733 -18.4810 -17.9890 -17.5572 -16.5496 -16.5272 -15.9916 -15.8967 -15.7379 -15.2203 -15.0377 -14.6486 -14.3829 -13.6174 -13.3522 -13.1701 -12.7424 -12.6982 -12.4236 -12.1855 -11.9655 -11.8200 -11.1984 -10.7099 -10.0591 -9.9780 -9.7660 -0.1159 0.8539 1.9675 2.9722 3.3960 3.8824 3.9792 4.3808 4.4636 4.7019 4.7524 4.9748 5.1425 5.5089 5.5958 5.7321 5.8323 5.8951 6.0534 6.3242 6.6839 6.8889 7.3476 7.5260 7.7162 7.8032 7.9770 8.1739 8.2695 8.4340 8.5763 8.8101 9.0264 9.4359 9.5131 9.7143 9.8102 10.0704 10.3081 10.5958 10.6986 10.8578 11.0162 11.2502 11.4333 11.5857 11.9871 12.0270 12.3719 12.5154 12.6312 12.7229 13.0593 13.2840 13.4445 13.6059 13.7821 13.8960 13.9613 14.1733 14.2301 14.3241 14.5205 14.7004 14.7639 14.9546 15.1578 15.3424 15.4762 15.7950 15.9351 16.1586 16.3262 16.7435 17.0566 17.2125 17.4763 17.6716 17.9505 18.1607 18.3050 18.4071 18.6548 18.7527 19.3075 19.4929 19.6864 19.8885 20.3181 20.3629 20.6704 20.8605 21.0886 21.2397 21.4988 21.5883 21.7721 22.2668 22.3836 22.7240 23.1653 23.4287 23.4956 23.8081 24.0654 24.7497 24.8661 25.2630 25.5879 25.8872 26.0062 26.3052 26.5425 26.9058 27.1174 27.3232 27.4496 27.6927 28.1630 28.3998 28.8148 28.9817 29.2186 29.3718 29.4662 29.7947 29.9441 30.1835 30.5136 30.7558 31.0680 31.5764 31.6470 31.9438 32.0095 32.4976 32.7801 32.9661 33.1944 33.7221 34.0155 34.2247 34.7286 34.8542 35.4359 35.7200 36.2269 36.2989 36.4250 36.6761 37.0945 37.1466 37.3857 37.5001 37.7201 38.0345 38.2616 38.4390 38.7580 38.9903 39.2124 39.7544 39.8941 40.3332 40.6224 40.9655 40.9868 41.3141 41.8975 42.0488 42.1038 42.3370 42.4175 42.4265 42.6621 42.7871 43.0330 43.3603 43.6482 43.7551 44.0039 44.6758 44.8710 45.0980 45.2043 45.4483 45.6369 45.9968 46.3573 46.7760 47.0810 47.6113 47.8858 47.9231 48.2334 48.4897 48.6435 48.8335 49.1468 49.4978 50.1803 50.5068 50.9802 51.5893 51.8491 52.4042 52.6209 53.0102 53.8075 54.2271 54.3455 54.8947 55.5606 55.9519 56.2613 56.6124 56.7963 57.2339 57.6608 57.9793 58.2677 58.5689 58.7365 60.0551 60.2002 60.5370 60.8401 61.4949 61.6779 61.7644 62.3283 62.5099 62.9653 63.4934 63.9450 64.3452 64.4591 65.3398 65.8422 66.0097 66.3767 66.5288 67.5596 67.5732 67.6063 67.9141 68.0752 68.3571 69.4787 69.8878 70.0859 70.9879 71.0740 71.4973 71.5825 72.2473 73.2917 73.3787 74.3288 74.8171 75.3811 75.5997 75.7605 75.9551 76.0504 76.2888 76.3593 76.6593 77.1221 77.3081 78.4875 78.5178 78.9450 79.1620 79.2468 79.5901 79.7327 80.0547 80.1886 80.5139 80.6759 80.8525 81.1561 81.2693 81.8443 81.9149 82.2298 82.4069 82.5863 83.2174 83.5480 83.6434 84.0917 84.3054 84.4145 84.5515 84.6291 84.9276 85.2857 85.3557 85.4702 85.8044 86.0957 86.4794 86.8708 87.1970 87.2980 87.6779 87.9147 88.0432 88.2122 88.6051 88.6893 88.8353 89.0218 89.3298 89.4997 89.8918 90.0614 90.3032 90.9644 91.0840 91.2440 91.4816 91.7737 92.0267 92.3054 92.5291 92.8553 93.1775 93.3165 93.8823 94.1272 94.4732 94.7088 94.9628 95.1779 95.7620 96.2816 96.3636 96.9054 97.1469 97.3044 97.3913 98.1335 98.4763 98.8578 98.9435 99.1255 99.3228 99.9817 100.0699 100.5474 100.8432 101.2056 101.3973 101.6328 102.2142 102.3922 102.7576 103.4935 103.9914 104.0966 104.5586 104.8922 105.1712 105.4292 105.5267 105.7365 105.8602 106.2950 106.6387 107.0734 107.3706 107.5141 107.5879 107.8326 108.6863 109.3596 109.4275 109.4914 110.3298 110.5910 111.2350 111.7235 112.1024 112.1543 112.2575 112.8358 113.1911 113.8447 114.1716 114.3483 114.5007 114.6967 115.2305 115.5666 115.9692 116.3939 116.5873 116.8925 117.1323 117.5899 118.1144 118.2559 118.5135 118.6975 119.0988 119.8072 120.4408 120.5973 120.8765 121.1590 121.3527 121.5938 121.8762 122.1481 123.0847 123.5952 123.9746 124.8524 125.7758 126.4048 127.0391 127.1558 127.5634 128.6119 128.6797 128.9518 129.5496 129.6956 130.2020 130.2149 130.6261 131.5656 132.1350 132.6333 133.1579 133.3411 133.8125 134.4409 134.5734 134.8253 135.8716 136.4779 136.7534 137.1792 138.0593 138.6716 138.7204 139.4853 140.3454 140.9170 141.5941 141.9289 142.1242 142.2570 142.4480 142.6995 142.8278 143.1779 143.5911 143.9962 144.2716 144.5190 144.7292 145.1576 146.4934 146.6627 146.8915 146.9902 147.1506 147.5886 148.2566 148.8045 149.4048 149.8800 150.1155 150.6136 151.4524 151.6797 151.9579 152.3451 152.6590 153.0029 153.5207 153.5827 154.9499 155.3437 155.7330 156.6528 156.7518 158.2868 158.4597 159.5977 161.4968 162.6506 164.6714 166.4993 167.7286 168.2206 168.8559 173.0781 173.8828 174.7245 176.2712 177.5257 178.0597 181.0667 183.7379 183.9954 184.1405 184.8727 186.2071 187.3929 188.6082 189.8023 189.8364 192.3332 194.2093 194.3142 201.7086 206.4212 207.1554 211.9530 214.1744 257.5882 269.6432 273.3774 614.7716 618.3154 627.1533 631.2061 633.6169 634.0802 636.2183 639.1038 641.9083 645.7158 656.3756 881.7136 1193.0333 1194.6066 1210.3003 -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 O O O N C C C C C C C C C C H H H H H H H H H 0.872820 -0.252910 -0.526295 -0.525094 -0.358610 -0.112738 0.060401 0.405018 -0.102890 -0.195920 -0.118575 -0.094929 0.108296 -0.208405 -0.248264 0.159635 0.159390 0.167960 0.168377 0.113717 0.125163 0.145426 0.135382 0.123046 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 O O O N C C C C C C C C C C H H H H H H H H H 15.1272 8.2529 8.5263 8.5251 7.3586 6.1127 5.9396 5.5950 6.1029 6.1959 6.1186 6.0949 5.8917 6.2084 6.2483 0.8404 0.8406 0.8320 0.8316 0.8863 0.8748 0.8546 0.8646 0.8770 16.0000 8.0000 8.0000 8.0000 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 0.8728 -0.2529 -0.5263 -0.5251 -0.3586 -0.1127 0.0604 0.4050 -0.1029 -0.1959 -0.1186 -0.0949 0.1083 -0.2084 -0.2483 0.1596 0.1594 0.1680 0.1684 0.1137 0.1252 0.1454 0.1354 0.1230 5.7840 2.2220 1.9405 1.9428 2.8741 3.8155 3.5541 4.0791 3.9083 4.0181 3.9075 3.8749 3.7838 3.8235 3.9373 0.9976 1.0043 0.9860 0.9875 1.0107 0.9922 1.0008 1.0009 1.0074 5.7840 2.2220 1.9405 1.9428 2.8741 3.8155 3.5541 4.0791 3.9083 4.0181 3.9075 3.8749 3.7838 3.8235 3.9373 0.9976 1.0043 0.9860 0.9875 1.0107 0.9922 1.0008 1.0009 1.0074 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.8224 1.8239 1.0636 0.9021 1.2988 0.8274 1.6678 1.3362 1.3616 0.9790 1.3400 1.3945 0.9805 1.4362 0.9800 1.4001 0.9772 0.9745 0.9514 0.9968 0.9699 1.8924 0.9730 0.9885 0.9973 0 2 0 3 0 4 0 5 1 7 1 12 4 7 5 6 5 8 6 7 6 9 8 10 8 15 9 11 9 16 10 11 10 17 11 18 12 13 12 19 12 20 13 14 13 21 14 22 14 23 -0.009627176 -1065.147591975905 -7.69262 7.47884 -0.21378 -7.71382 3.86776 -3.84606 2.11016 -1.99775 0.11241 3.85363 9.79516