Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C N S N C C H H H H H H H H H H 1 2 3 2 1 1 4 4 4 4 4 4 4 4 4 4 96.1105 AuxInfo=1/0/N:1,5,6,2,4,3/E:(2,3)/rA:16nCNSNCCHHHHHHHHHH/rB:s1;s2;s3;s4;s4;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.7915,.4841,-.1188;1.3146,.6134,-.2698;.3516,-.4875,.2858;-1.1422,-.1223,.006;-1.6049,1.0915,-.6842;-2.1551,-1.1012,.4953;3.2261,.4789,-1.1176;3.0512,-.4331,.4062;3.1419,1.3485,.4439;.9754,1.4536,-.7473;-1.201,1.1299,-1.6994;-1.3237,1.9815,-.1146;-2.6895,1.0499,-.7469;-1.6878,-1.9528,.9895;-2.7251,-1.444,-.3686;-2.8058,-.5796,1.1977; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 406 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H10N2S_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 56 Dim 655 ENuc 330.6737334577 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.649e-05 Time for diagonalization 0.099 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.170 sec 6 7 16 7 6 6 1 1 1 1 1 1 1 1 1 1 96.1105 AuxInfo=1/0/N:1,5,6,2,4,3/E:(2,3)/rA:16nCNSNCCHHHHHHHHHH/rB:s1;s2;s3;s4;s4;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.7915,.4841,-.1188;1.3146,.6134,-.2698;.3516,-.4875,.2858;-1.1422,-.1223,.006;-1.6049,1.0915,-.6842;-2.1551,-1.1012,.4953;3.2261,.4789,-1.1176;3.0512,-.4331,.4062;3.1419,1.3485,.4439;.9754,1.4536,-.7473;-1.201,1.1299,-1.6994;-1.3237,1.9815,-.1146;-2.6895,1.0499,-.7469;-1.6878,-1.9528,.9895;-2.7251,-1.444,-.3686;-2.8058,-.5796,1.1977; 2 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 96.1105 AuxInfo=1/0/N:1,5,6,2,4,3/E:(2,3)/rA:16nCNSNCCHHHHHHHHHH/rB:s1;s2;s3;s4;s4;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.7915,.4841,-.1188;1.3146,.6134,-.2698;.3516,-.4875,.2858;-1.1422,-.1223,.006;-1.6049,1.0915,-.6842;-2.1551,-1.1012,.4953;3.2261,.4789,-1.1176;3.0512,-.4331,.4062;3.1419,1.3485,.4439;.9754,1.4536,-.7473;-1.201,1.1299,-1.6994;-1.3237,1.9815,-.1146;-2.6895,1.0499,-.7469;-1.6878,-1.9528,.9895;-2.7251,-1.444,-.3686;-2.8058,-.5796,1.1977; -626.31970885 330.67373346 -956.99344230 -1490.29828400 533.30484169 -1251.60229647 625.28258763 2.00165864 27.999995934647 27.999995934647 55.999991869295 -17.639695988649 -1.070621785246 -18.710317773895 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 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 -2485.8649 -424.5670 -424.0403 -305.6859 -305.4575 -305.2689 -248.6338 -188.4938 -188.4847 -188.4065 -44.6535 -41.9915 -35.9798 -34.5732 -32.9058 -31.5385 -28.7087 -27.0616 -26.9686 -25.6696 -25.2508 -24.7502 -23.7544 -23.7409 -23.2666 -23.1444 -22.9049 -20.2898 -12.2123 -8.2810 -7.4447 -6.3288 -5.6405 -5.1147 -5.0400 -4.8403 -4.5454 -4.2471 -4.2284 -3.9387 -3.8643 -3.7029 -3.3040 -3.2172 -3.0151 -2.9520 -2.5850 -1.9752 -1.7308 -1.4460 -1.1416 -0.9794 -0.2715 -0.1425 0.0844 0.1391 1.1152 1.3353 1.3713 1.5277 1.9196 2.2016 2.3037 2.3732 2.6826 2.7089 3.0177 3.0844 3.3429 3.6296 3.7535 4.0667 4.4619 4.7431 5.5257 5.8261 6.0575 6.4772 6.5343 6.7023 7.5474 7.9301 8.1604 8.6845 8.7308 9.7942 9.8710 10.1427 10.3574 10.8158 10.8510 11.2037 11.9003 12.3441 12.6301 13.0974 13.3350 13.3893 13.9304 14.1457 14.2095 14.4097 14.8508 15.0768 15.3708 15.4454 15.9694 16.3296 16.4814 16.9504 17.0024 17.2962 17.3139 17.6188 18.2348 18.3731 18.4851 18.7628 19.1684 19.2394 19.7473 19.9133 20.2236 20.5791 20.8466 21.6228 21.7273 21.8940 21.9616 22.2697 22.3478 22.7867 23.1328 23.2640 23.4386 23.6931 24.0134 24.1406 24.4767 24.6278 25.3181 25.5572 26.3914 26.8110 27.3951 27.5981 27.9298 28.1974 28.6647 29.1771 29.6917 30.2597 30.5907 31.0522 31.4165 31.6495 31.8132 32.1196 32.6327 33.0878 33.4119 33.4959 33.6432 34.1053 35.2457 36.4704 37.2803 37.6512 37.7647 38.6714 38.7733 40.1367 41.2182 42.1156 42.3039 42.6356 43.6077 43.9248 43.9401 44.3496 44.6442 44.8704 46.0472 46.0874 46.2291 46.5450 46.8763 46.9259 46.9897 47.1405 47.7004 48.3079 48.9965 49.2801 49.5364 49.8543 50.3285 50.5729 51.0022 51.5186 51.9162 52.0084 53.0091 53.2538 53.6460 53.9614 54.6018 54.6271 54.8634 54.9057 55.2898 55.3347 56.1182 56.5844 56.8254 57.3451 57.5107 57.8813 58.2576 58.4816 59.7040 59.8532 60.4626 60.5474 61.4094 61.5898 61.9888 62.6130 62.8074 63.1379 63.6912 63.8796 64.2941 64.7885 64.8074 64.8688 65.0592 65.1542 65.5412 66.1936 66.4142 66.7567 67.1282 67.3899 67.6184 68.0019 68.2674 68.9366 68.9992 69.1577 69.3996 69.6252 70.1854 70.2595 70.6970 70.9698 71.5393 72.0126 72.0736 72.5768 72.6814 73.0065 73.3493 73.6534 73.7579 73.9169 74.4843 74.7649 75.8041 75.9092 76.1867 76.5506 76.9858 77.4372 77.7247 77.8725 78.9038 79.3624 79.5555 79.9592 80.0656 80.5921 81.1566 81.3351 81.5181 81.9071 82.0031 82.4282 83.2356 83.5674 83.6214 84.1731 85.1899 85.2317 85.8795 86.2270 86.2754 86.6184 86.9823 87.3731 87.5646 87.6069 87.9743 88.4506 88.5557 89.1365 89.5479 90.5143 90.9736 91.2768 92.2418 92.4709 92.8121 93.9481 94.6679 94.7726 95.2207 95.4975 95.7626 96.6927 97.1018 97.8699 99.1868 99.4209 99.9108 100.1047 100.4058 100.4213 100.6881 101.6137 101.7088 102.2506 102.6267 103.0825 103.7738 104.1679 105.2959 105.4061 107.6363 107.7404 108.7570 109.0973 109.7240 110.2060 110.5267 111.7481 112.0737 112.3196 113.6887 115.5405 116.8222 120.7728 121.1390 122.6495 125.1243 125.8716 128.8034 130.0663 131.9351 133.9911 136.5821 138.2291 140.3586 141.2809 142.1335 142.2073 143.4586 143.9297 144.7016 144.8580 145.0788 146.8816 148.4849 149.1187 149.5096 150.6295 150.7739 152.0771 152.6993 152.9674 153.1947 154.0014 154.0808 154.3960 154.8699 154.9889 155.6509 156.1992 156.6726 156.7181 156.7656 157.0947 157.6218 157.9492 158.2960 159.0494 160.1319 160.5202 160.8802 160.9897 161.5546 161.7225 162.2740 162.5170 163.2466 163.5891 163.6536 163.7308 164.2268 164.3174 165.3201 165.3556 166.0803 166.4549 166.6969 166.9461 168.3314 168.4303 168.5344 169.0726 169.7379 170.1597 170.3186 170.5325 171.0450 172.0140 172.1768 173.7424 174.2012 174.8629 175.6316 175.6819 175.7943 176.9520 176.9600 177.1577 178.2432 178.9369 179.5995 180.0308 180.6758 181.5923 181.8502 183.2188 184.6451 185.5367 186.6799 187.0144 187.9091 188.1042 188.3207 188.9960 189.9607 191.0208 192.9217 193.6770 193.9480 194.4493 194.7006 194.9419 195.1564 195.2078 195.4355 195.6016 195.7928 196.1444 196.2253 196.6324 196.7136 196.8902 197.7952 198.3984 198.5049 199.6716 200.0844 200.1540 201.0208 201.5161 202.0389 203.0362 203.1216 203.5357 203.8833 204.5239 204.5738 204.8396 204.9471 205.0614 205.5911 205.8035 206.2895 206.3732 206.5646 207.3400 207.4019 208.2055 208.4969 208.7470 209.1152 210.0571 210.2432 210.4405 211.3991 211.8050 212.7016 213.1149 213.6390 214.3826 215.2098 216.4225 216.9554 217.3017 217.5736 218.1383 218.4885 219.8135 219.9350 220.0934 221.1872 222.1004 222.1513 222.4329 222.8932 223.4639 223.6724 223.8828 223.8983 224.3987 224.5725 224.6873 224.8879 225.1438 225.3014 225.4152 225.7047 225.9850 226.1346 226.6576 226.8068 226.9480 227.6754 228.4264 228.6195 229.4171 230.0579 231.1681 232.0095 232.1342 233.3005 233.9482 234.6675 235.1634 236.1660 236.5857 237.0245 237.3093 237.8832 238.5619 238.6333 239.5996 239.6527 239.7301 240.2079 240.5153 240.8636 242.3747 243.1668 243.4681 243.8270 244.0246 246.1240 247.7570 248.1318 249.0620 249.9522 250.3770 250.8134 252.1266 252.6767 253.9077 254.7168 256.3194 256.8797 258.3199 259.4397 260.5224 261.0161 261.8378 262.3640 262.7518 263.3091 263.3735 263.5332 264.0537 264.4042 264.5414 265.5664 265.8367 266.4995 267.5852 268.3867 268.4328 269.3966 269.7844 271.0949 271.7585 271.8536 272.3493 273.5244 275.7038 276.6071 276.9437 277.2011 277.6036 278.9417 280.2836 282.4803 282.5403 283.8277 285.1299 285.5210 286.2008 295.6172 296.9632 299.4287 308.6562 314.8971 316.4958 318.0695 318.2236 319.0990 323.3824 325.4270 327.8923 331.3545 359.8761 360.6501 360.8377 398.8897 674.7214 788.3359 793.1671 793.5582 795.0024 803.0610 811.7753 1034.3547 1039.2611 2305.4107 4056.0220 4056.3247 4057.8030 5396.4080 5400.9103 12340.1692 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C N S N C C H H H H H H H H H H 0.013235 -0.220949 0.825536 -0.142665 0.000411 -0.010452 0.160591 0.111624 0.157479 0.272763 0.117086 0.124040 0.160573 0.123333 0.153831 0.153564 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C N S N C C H H H H H H H H H H 0.261246 0.391603 0.999088 0.212774 0.243381 0.252148 -0.026397 -0.038260 -0.026283 -0.118231 -0.030886 -0.029569 -0.014647 -0.035027 -0.020611 -0.020330 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C N S N C C H H H H H H H H H H 5.9868 7.2209 15.1745 7.1427 5.9996 6.0105 0.8394 0.8884 0.8425 0.7272 0.8829 0.8760 0.8394 0.8767 0.8462 0.8464 6.0000 7.0000 16.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0132 -0.2209 0.8255 -0.1427 0.0004 -0.0105 0.1606 0.1116 0.1575 0.2728 0.1171 0.1240 0.1606 0.1233 0.1538 0.1536 3.6989 3.3989 3.3408 3.3942 3.7374 3.7229 0.9769 0.9911 0.9781 0.9690 0.9849 0.9859 0.9860 0.9875 0.9741 0.9742 3.6989 3.3989 3.3408 3.3942 3.7374 3.7229 0.9769 0.9911 0.9781 0.9690 0.9849 0.9859 0.9860 0.9875 0.9741 0.9742 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7997 0.9394 0.9567 0.9405 1.4996 0.1291 0.8994 1.5808 0.8206 0.8153 0.9444 0.9459 0.9540 0.9528 0.9351 0.9354 0 1 0 6 0 7 0 8 1 2 1 3 1 9 2 3 3 4 3 5 4 10 4 11 4 12 5 13 5 14 5 15 -626.909356114 -0.008621729 -626.917977843178 -1.92131 1.93062 0.00931 2.86192 -2.39276 0.46916 -1.65801 1.40562 -0.25239 0.53282 1.35433