Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 N N C C C C C C C C C C H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 148.12040000000002 AuxInfo=1/0/N:8,11,5,9,4,12,6,10,7,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:26nNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s9;s2s11;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:1.7709,.6347,-.5615;-2.7663,.4548,-.7783;.8774,-.4904,-.8293;1.6268,-1.6618,-.1816;2.4881,-1.0304,.9317;2.2618,.4765,.7925;-.527,-.2917,-.299;1.2686,1.9484,-.8673;-.8911,-.5015,1.0282;-1.5215,.1857,-1.1491;-2.1863,-.2186,1.4327;-3.0867,.2602,.4948;.8006,-.623,-1.913;2.2595,-2.1426,-.9277;.9463,-2.4272,.1916;2.2084,-1.3848,1.9241;3.5396,-1.2814,.7918;1.5435,.8378,1.5462;3.1762,1.0581,.9336;2.0728,2.6801,-.7667;.4427,2.2803,-.2211;.9202,1.9908,-1.9008;-.1829,-.8934,1.7478;-1.2907,.3515,-2.1979;-2.4963,-.3708,2.4579;-4.1071,.4902,.7811; 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 742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 568 ENuc 712.5919325321 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 2.278e-05 Time for diagonalization 0.096 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 103.317 sec Total time needed 103.415 sec 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 148.12040000000002 AuxInfo=1/0/N:8,11,5,9,4,12,6,10,7,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:26nNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s9;s2s11;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:1.7709,.6347,-.5615;-2.7663,.4548,-.7783;.8774,-.4904,-.8293;1.6268,-1.6618,-.1816;2.4881,-1.0304,.9317;2.2618,.4765,.7925;-.527,-.2917,-.299;1.2686,1.9484,-.8673;-.8911,-.5015,1.0282;-1.5215,.1857,-1.1491;-2.1863,-.2186,1.4327;-3.0867,.2602,.4948;.8006,-.623,-1.913;2.2595,-2.1426,-.9277;.9463,-2.4272,.1916;2.2084,-1.3848,1.9241;3.5396,-1.2814,.7918;1.5435,.8378,1.5462;3.1762,1.0581,.9336;2.0728,2.6801,-.7667;.4427,2.2803,-.2211;.9202,1.9908,-1.9008;-.1829,-.8934,1.7478;-1.2907,.3515,-2.1979;-2.4963,-.3708,2.4579;-4.1071,.4902,.7811; 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" 148.12040000000002 AuxInfo=1/0/N:8,11,5,9,4,12,6,10,7,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:26nNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s9;s2s11;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:1.7709,.6347,-.5615;-2.7663,.4548,-.7783;.8774,-.4904,-.8293;1.6268,-1.6618,-.1816;2.4881,-1.0304,.9317;2.2618,.4765,.7925;-.527,-.2917,-.299;1.2686,1.9484,-.8673;-.8911,-.5015,1.0282;-1.5215,.1857,-1.1491;-2.1863,-.2186,1.4327;-3.0867,.2602,.4948;.8006,-.623,-1.913;2.2595,-2.1426,-.9277;.9463,-2.4272,.1916;2.2084,-1.3848,1.9241;3.5396,-1.2814,.7918;1.5435,.8378,1.5462;3.1762,1.0581,.9336;2.0728,2.6801,-.7667;.4427,2.2803,-.2211;.9202,1.9908,-1.9008;-.1829,-.8934,1.7478;-1.2907,.3515,-2.1979;-2.4963,-.3708,2.4579;-4.1071,.4902,.7811; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 1530 GEPOL Volume 1221.8455 GEPOL Surface-area 715.7022 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -499.03236017 712.59193253 -1211.62429270 -2087.23863013 875.61433743 -0.01328305 -995.73137508 496.69901491 2.00469770 44.000057738044 44.000057738044 88.000115476088 -50.247152596463 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 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 -392.3949 -392.0711 -280.4853 -280.4598 -280.3437 -280.0636 -279.8979 -279.8859 -279.7943 -279.7502 -279.3198 -279.2836 -29.0607 -28.6340 -25.2316 -24.3412 -24.1204 -22.6064 -21.2953 -20.1529 -20.0799 -18.6144 -18.1909 -16.9966 -16.4712 -15.8917 -15.5750 -15.1701 -14.6091 -14.2871 -13.8094 -13.6446 -13.4754 -12.9950 -12.4365 -12.2837 -12.1510 -11.7247 -11.5426 -11.1309 -10.2386 -9.7028 -9.3486 -8.2275 1.2085 1.6401 3.3115 3.8089 3.9444 4.3355 4.4594 4.6193 5.0158 5.2828 5.3309 5.5019 5.6613 5.9043 5.9451 6.1783 6.4030 6.5549 6.7533 7.1426 7.3057 7.4507 7.6476 7.9770 8.0613 8.3057 8.4267 8.5810 8.7849 9.0222 9.1678 9.6575 9.8342 10.1284 10.3480 10.5521 10.7784 10.9884 11.0670 11.2476 11.5487 11.7707 12.0208 12.2608 12.4917 12.5972 12.6657 13.1174 13.2745 13.5726 13.6067 13.7629 13.8911 14.0011 14.1250 14.1996 14.5635 14.5996 14.7725 14.8982 15.0946 15.2283 15.3328 15.5124 15.6720 15.7896 16.0488 16.1617 16.4277 16.5669 16.9086 17.0450 17.3685 17.6945 17.8423 18.5516 18.7876 19.0790 19.2424 19.4287 19.7664 20.0208 20.2754 20.3604 20.5517 21.1846 21.3083 21.5557 21.6678 22.0028 22.5307 23.0158 23.2932 23.5932 23.7285 23.8986 24.4165 24.9121 25.0654 25.2259 25.7779 26.1344 26.3556 26.5703 26.7558 27.3050 27.5787 27.8448 28.0418 28.4176 28.9794 29.1306 29.2824 29.6326 29.7837 29.9292 30.0871 30.4846 30.7021 30.8547 31.0465 31.2268 31.3705 31.6683 31.9292 32.3219 32.7126 32.8395 33.3247 33.5808 33.8954 34.0104 34.3049 34.6678 34.8870 35.0350 35.3348 35.8240 35.8619 36.2115 36.5517 36.8396 37.2181 37.8476 38.0051 38.2021 38.5189 38.7019 38.9297 39.1940 39.4402 39.4983 39.8844 40.0104 40.3571 40.5460 40.6892 40.8007 41.0909 41.4536 41.5851 41.7963 42.3250 42.5022 42.9103 43.0614 43.1506 43.3396 43.7056 43.9319 44.1445 44.6411 44.8057 44.9242 44.9761 45.3992 45.5747 45.6939 45.9960 46.4309 46.6385 46.8429 47.3199 48.0268 48.3740 48.8634 48.9663 49.2724 49.4414 49.5586 50.3350 50.5006 51.0479 51.1694 51.4521 51.9412 52.3740 52.7233 52.9689 53.4919 54.1842 54.5559 55.4941 55.9207 56.3275 56.5724 57.0815 57.6619 58.4504 58.5747 59.6922 59.9404 60.5057 61.1794 61.4697 62.4254 63.1597 63.9446 64.5299 64.7503 64.9802 65.4581 66.2050 66.8641 67.7390 67.9099 68.3916 69.1943 69.5092 69.7050 70.3764 70.7374 70.8334 71.7942 72.0419 72.5368 72.8360 73.1615 73.8917 73.9834 74.6602 74.8933 75.0790 75.4800 75.5939 76.1821 76.4666 76.6568 76.8850 77.3015 77.5849 77.6559 78.0554 78.2165 78.6376 79.0214 79.2317 79.5403 79.7146 79.8612 80.1495 80.7175 80.9872 81.1429 81.4974 81.7832 81.8692 82.3180 83.0756 83.3881 83.4947 83.6085 84.3146 84.4680 84.6768 84.9764 85.3683 85.5312 85.7005 85.8467 86.2179 86.5224 86.8082 87.1140 87.2218 87.6742 87.8976 87.9091 88.2649 88.4139 88.6204 89.3050 89.4332 89.5339 89.8729 90.0766 90.3684 90.5510 90.7116 91.0727 91.2445 91.7082 91.9069 91.9712 92.9113 93.1515 93.4170 93.7798 93.8973 94.1057 94.4473 94.7309 95.0324 95.1786 95.5111 95.8119 95.9538 96.1667 96.3667 96.6659 97.0104 97.4126 97.5613 97.6800 98.1381 98.1986 98.6998 99.0435 99.2931 99.4667 99.7830 100.0699 100.2192 100.5438 100.8089 101.2396 101.4844 101.7103 102.2120 102.5963 102.9639 103.2076 103.3711 103.6042 104.0573 104.3929 104.5952 105.2532 105.3285 105.5081 105.7983 106.1038 106.5878 106.7157 106.9675 107.3676 107.5328 107.7669 107.9784 108.2421 108.4028 108.7302 108.8537 109.1760 109.3082 109.4826 109.8014 110.1787 110.4769 110.9885 111.3682 111.5604 111.9711 112.6168 113.0639 113.3606 113.7171 113.8385 114.3116 114.6172 114.7199 115.0301 115.3891 115.6675 115.8619 116.0390 116.4150 116.4667 116.4977 116.9340 116.9661 117.4455 117.8783 117.9399 118.4398 118.6296 119.0216 119.4318 119.8022 120.0878 120.1390 120.4440 120.9528 121.2191 121.5379 121.8793 122.1769 122.4234 122.8557 122.9807 123.1394 123.6771 123.9469 124.2262 124.3720 125.0035 125.0419 125.3477 125.7939 126.1336 126.5288 126.6968 127.2095 128.4591 128.7987 129.2071 130.3303 130.4311 130.9942 131.2515 131.5256 132.2043 132.4755 132.8732 133.6620 133.8999 134.5920 134.9397 135.0535 135.3125 135.4800 135.7425 136.7771 136.9390 137.2402 137.9364 138.0273 138.6089 138.6788 138.9218 139.3021 139.6785 140.0619 140.2219 140.9428 141.3774 141.8782 142.0639 142.5426 143.0777 143.3031 143.3751 143.8911 144.2896 144.6351 145.0304 145.2254 145.8460 146.3917 146.9593 147.2467 147.6519 148.1942 148.4472 148.5179 148.8963 149.2405 149.3003 149.9561 150.2108 150.5787 150.8352 151.3756 151.6979 152.4716 152.8110 153.7313 154.8457 155.2284 155.3122 155.6328 156.6842 156.9361 157.3846 157.7416 158.1430 158.8902 158.9601 159.6499 160.3236 161.3853 161.8219 162.6483 164.1608 164.4637 165.7594 167.3124 168.9622 170.9832 172.2157 172.6604 183.9064 628.1803 632.7015 633.6237 636.3234 637.8043 641.3387 642.2597 643.4802 648.4037 649.4160 888.3206 899.6758 -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 N N C C C C C C C C C C H H H H H H H H H H H H H H -0.238122 -0.367296 0.289080 -0.222994 -0.123968 -0.143362 -0.134834 -0.211445 -0.108447 -0.045834 -0.185233 0.017134 0.099148 0.089216 0.088817 0.075819 0.082349 0.080378 0.094560 0.109134 0.080381 0.102511 0.154789 0.121294 0.153037 0.143887 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 N N C C C C C C C C C C H H H H H H H H H H H H H H 7.2381 7.3673 5.7109 6.2230 6.1240 6.1434 6.1348 6.2114 6.1084 6.0458 6.1852 5.9829 0.9009 0.9108 0.9112 0.9242 0.9177 0.9196 0.9054 0.8909 0.9196 0.8975 0.8452 0.8787 0.8470 0.8561 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 1.0000 1.0000 1.0000 -0.2381 -0.3673 0.2891 -0.2230 -0.1240 -0.1434 -0.1348 -0.2114 -0.1084 -0.0458 -0.1852 0.0171 0.0991 0.0892 0.0888 0.0758 0.0823 0.0804 0.0946 0.1091 0.0804 0.1025 0.1548 0.1213 0.1530 0.1439 2.9450 3.0680 3.6560 3.9797 3.8667 3.9922 3.6122 3.9601 3.8417 4.0845 3.9555 3.9867 1.0008 1.0045 1.0100 1.0140 1.0102 0.9996 1.0061 0.9959 0.9898 0.9939 0.9970 1.0139 0.9945 0.9990 2.9450 3.0680 3.6560 3.9797 3.8667 3.9922 3.6122 3.9601 3.8417 4.0845 3.9555 3.9867 1.0008 1.0045 1.0100 1.0140 1.0102 0.9996 1.0061 0.9959 0.9898 0.9939 0.9970 1.0139 0.9945 0.9990 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9527 0.9928 0.9604 1.5197 1.4626 0.8903 0.8367 1.0194 0.9453 0.9958 1.0288 0.9416 0.9996 1.0026 1.0174 0.9829 1.2991 1.3677 0.9861 0.9775 0.9849 1.4587 0.9915 0.1023 1.0056 1.4208 0.9815 0.9779 0 2 0 5 0 7 1 9 1 11 2 3 2 6 2 12 3 4 3 13 3 14 4 5 4 15 4 16 5 17 5 18 6 8 6 9 7 19 7 20 7 21 8 10 8 22 9 10 9 23 10 11 10 24 11 25 -0.010763757 -499.043123925459 9.24427 -8.49012 0.75415 0.54234 -0.96843 -0.42609 2.29160 -1.28604 1.00556 1.32720 3.37346