Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H 1 2 3 2 1 1 4 5 5 5 5 5 5 5 5 5 5 159.0049 AuxInfo=1/0/N:1,5,6,2,4,7,3/E:(2,3)/CRV:6.1,7.3/rA:17nCNSe3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:1.7313,.1883,1.7486;1.5234,-.5607,.5174;.2402,.0706,-.6262;-1.1082,-.4083,.5552;-1.4003,-1.8263,.557;-2.2904,.4265,.5102;.2083,1.68,-.5662;.793,.2441,2.2961;2.4436,-.3587,2.366;2.1049,1.204,1.5987;2.3894,-.7027,.0087;-1.9717,-2.0679,1.4556;-1.9887,-2.1624,-.3078;-.479,-2.4066,.6013;-2.9686,.1967,-.3232;-2.0141,1.4768,.4545;-2.8496,.2815,1.4373; 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 462 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H10N2OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 84 Dim 731 ENuc 630.3886855264 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 7.127e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.127 sec Total time needed 0.296 sec 6 7 34 7 6 6 8 1 1 1 1 1 1 1 1 1 1 159.0049 AuxInfo=1/0/N:1,5,6,2,4,7,3/E:(2,3)/CRV:6.1,7.3/rA:17nCNSe3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:1.7313,.1883,1.7486;1.5234,-.5607,.5175;.2402,.0706,-.6262;-1.1082,-.4083,.5552;-1.4003,-1.8263,.557;-2.2904,.4265,.5102;.2083,1.68,-.5662;.793,.2441,2.2961;2.4436,-.3587,2.366;2.1049,1.204,1.5987;2.3894,-.7027,.0087;-1.9717,-2.0679,1.4556;-1.9887,-2.1624,-.3078;-.479,-2.4066,.6013;-2.9686,.1967,-.3232;-2.0141,1.4768,.4545;-2.8496,.2815,1.4373; 0 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 8 159.0049 AuxInfo=1/0/N:1,5,6,2,4,7,3/E:(2,3)/CRV:6.1,7.3/rA:17nCNSe3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:1.7313,.1883,1.7486;1.5234,-.5607,.5174;.2402,.0706,-.6262;-1.1082,-.4083,.5552;-1.4003,-1.8263,.557;-2.2904,.4265,.5102;.2083,1.68,-.5662;.793,.2441,2.2961;2.4436,-.3587,2.366;2.1049,1.204,1.5987;2.3894,-.7027,.0087;-1.9717,-2.0679,1.4556;-1.9887,-2.1624,-.3078;-.479,-2.4066,.6013;-2.9686,.1967,-.3232;-2.0141,1.4768,.4545;-2.8496,.2815,1.4373; -2704.96413250 630.38868553 -3335.35281802 -5010.77395811 1675.42114009 -5407.48476433 2702.52063183 2.00090416 42.000017166159 42.000017166159 84.000034332319 -39.167748170178 -1.800951038588 -40.968699208766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12470.3271 -1625.5539 -1456.1630 -1456.1569 -1456.1305 -543.2365 -410.9757 -410.9103 -295.3788 -295.1847 -295.1433 -233.4298 -173.9291 -173.9006 -173.7959 -68.7021 -68.6652 -68.5414 -68.5122 -68.4787 -32.3623 -30.0500 -29.4210 -23.7900 -23.2507 -21.7999 -19.4906 -16.6531 -16.2116 -15.4517 -15.4154 -14.8072 -14.2842 -13.5424 -13.0216 -12.8489 -12.5878 -12.3498 -10.6300 -10.0464 -9.4478 -8.4045 1.5438 1.7691 2.2125 2.3414 2.7662 2.9946 3.3519 3.7046 3.7871 4.0353 4.1496 4.4726 4.6545 4.7454 4.9455 5.3929 5.7022 5.9083 6.2952 6.4514 6.8763 6.9660 7.6729 7.8582 8.2422 9.0046 9.4193 9.4835 9.8071 9.9985 10.4652 10.6051 10.6647 10.7586 11.0081 11.2587 11.4001 11.5165 11.9781 12.0112 12.1782 12.5762 12.6719 12.7486 13.0754 13.4219 13.5002 13.9357 14.6028 14.9827 15.3125 15.5842 15.9349 16.0101 16.6989 17.5114 17.6862 17.9384 18.3865 18.8602 19.2212 19.6334 19.7068 19.9965 20.3274 20.4636 20.8953 21.1991 21.5354 21.7180 22.0955 22.2936 22.5693 23.0975 23.5524 24.0795 24.3661 24.4628 24.5329 24.8301 25.1811 25.4350 25.4989 25.5338 25.9759 26.4370 26.5286 26.7655 27.1512 27.5354 27.8201 28.1180 28.1336 28.5438 28.7829 28.9701 29.5438 29.6594 29.8443 30.4539 30.8184 30.9797 31.1918 31.2900 31.7502 32.0248 32.3677 32.5669 32.9073 33.2826 33.3424 33.8967 34.2712 34.6729 35.2217 35.2657 35.7954 36.3341 36.5789 37.2473 37.5510 37.6027 37.7960 38.1579 38.6502 38.9183 39.1499 39.5464 40.2452 40.4968 40.6907 41.0881 41.4323 42.1041 42.4679 42.7765 43.3205 43.5442 43.6201 43.7943 44.5759 44.8209 45.1840 45.7447 45.9945 46.4619 47.4347 47.9385 48.3673 48.6955 49.3098 49.6188 50.2302 51.1311 51.2999 51.7843 52.5799 52.8193 53.4826 53.8027 54.3214 54.3674 54.5794 55.0850 55.4527 55.6000 55.9545 56.2153 56.4575 56.9476 57.0506 57.4949 57.7858 58.1512 58.6812 58.7804 59.6479 59.9205 60.2401 60.5394 61.2146 61.5718 61.9573 62.0283 62.1301 62.6654 63.0771 63.2165 63.4197 63.7120 64.2157 64.3084 64.8935 65.1857 65.4228 65.9416 66.0115 66.5188 66.6762 67.2054 67.5288 67.7293 67.8222 68.2551 68.4208 68.8253 68.9840 69.3846 69.7886 69.9024 70.1814 70.4617 71.0231 71.4638 72.1029 72.4098 72.4333 73.1820 73.3500 73.7968 74.0860 74.1825 74.7370 75.0930 75.1713 75.6799 75.9382 76.1899 76.5885 76.9231 77.6096 77.6775 78.2605 78.5268 78.6964 79.0007 79.4403 79.7586 80.2570 80.5394 80.8846 81.4632 81.7912 82.1992 82.4228 82.5077 82.6887 83.0284 83.2678 83.5808 83.6592 83.9059 84.2137 84.6461 85.0073 85.2888 85.4536 86.0013 86.1271 86.8468 87.0437 87.3400 87.5399 87.8817 88.1424 88.2908 89.0557 89.5437 89.7363 90.7024 90.9815 91.8955 92.2973 92.6451 93.0340 93.5348 93.7575 94.2535 94.8862 95.1142 95.6593 95.7510 96.0053 96.4160 97.0645 97.4784 97.9470 98.1131 98.6698 98.8609 99.1881 99.5854 100.2078 100.5103 100.8721 101.8083 102.1020 102.9912 103.4047 103.9094 104.0301 104.4042 105.0944 106.2659 106.5677 106.6242 107.5122 108.2044 108.4474 109.0910 109.5061 109.6794 109.8703 110.3162 110.5373 110.9387 111.4378 111.6292 112.1187 112.6495 112.7746 113.7231 113.9684 114.6923 115.1338 115.6619 116.5154 116.8181 117.5381 117.8777 118.2220 118.7632 119.0952 119.5950 120.7609 121.3513 122.8030 123.6695 124.3895 125.8377 126.5565 127.6594 128.5336 128.9576 130.2985 131.8257 132.9147 134.7238 138.1365 139.1196 140.7821 142.4618 144.0228 145.4627 146.1491 147.0484 147.4655 148.4754 148.9556 150.2401 150.9971 152.0443 152.4255 152.8477 153.0440 153.7107 154.7441 155.0714 155.8112 157.1332 157.6484 158.9168 159.3692 160.2029 160.8745 161.8162 161.9829 162.1541 163.0248 163.4497 163.6066 163.7129 164.2637 164.5578 164.6474 164.9195 165.1462 166.0543 166.6388 166.9031 167.0000 167.2358 168.0105 168.6748 168.8088 168.9842 169.5429 169.9136 170.0140 170.8624 172.3810 172.6140 172.7912 173.2417 173.4862 173.7479 173.8531 174.0404 174.5540 174.7730 175.3112 175.5360 176.3783 176.7066 176.9734 177.4149 177.7866 178.2891 178.6585 179.1106 179.2234 179.4383 180.3361 180.6906 181.1852 181.7276 182.6163 183.1561 183.3752 184.0057 184.2626 184.7449 185.0196 185.3123 186.3857 186.9514 187.1084 187.5944 188.7699 190.9886 191.4921 191.8193 192.7117 193.0389 193.4165 193.7727 194.1089 195.5371 196.2565 196.6981 197.9106 199.4994 200.8222 201.5952 203.2126 203.8613 204.5862 205.1524 205.4691 206.0539 206.1281 206.2013 206.3487 206.8498 206.9188 207.2683 207.5297 207.6944 208.2149 208.4426 209.0130 209.2252 209.4648 210.1860 210.5859 210.8402 211.3039 211.7369 212.1323 212.5094 213.8521 214.2028 214.2557 214.5360 215.1038 215.1936 215.7428 216.1820 216.4236 216.5906 216.7494 216.8523 217.1350 217.7168 217.8348 218.2359 218.6270 219.3115 219.8255 220.3071 221.1142 221.5778 222.7328 223.1120 223.5143 223.8268 224.0198 224.4202 224.9839 226.1682 226.4552 227.1894 228.0618 228.4105 228.7577 229.2800 229.7360 230.3692 231.0068 232.0904 232.2557 232.5001 232.8507 232.9594 233.4494 233.6243 234.0480 234.3621 234.5805 234.8544 234.9783 235.2116 235.3380 235.8312 236.1728 236.4221 236.8093 237.0505 237.2365 237.4129 237.7340 238.5674 238.7892 239.1106 239.3381 239.7826 240.1604 240.7184 241.0080 241.8829 242.3927 242.8521 244.2055 245.2941 245.8271 246.0477 246.5210 246.7722 247.3529 248.0824 248.2958 248.8384 248.9396 249.0786 249.3295 249.9509 250.4940 250.9612 251.0132 251.0630 251.1627 251.2608 251.6393 252.3741 253.4075 253.8874 254.4474 254.6879 255.8694 256.8370 257.0058 257.5145 259.7462 260.2715 260.9890 261.6506 263.2733 264.2516 265.3151 266.0138 267.1629 267.7866 268.5093 269.0121 270.4335 270.7484 271.1926 271.5330 272.2181 272.4470 273.0358 273.4777 274.0212 274.1339 275.2441 275.4700 275.7640 276.4169 276.6497 277.0071 277.2826 277.8986 279.7554 280.0881 280.3508 280.9418 282.3393 282.8255 283.2885 284.2721 284.7528 285.3470 288.3234 288.7963 289.4062 291.5532 291.7561 292.2516 292.6579 294.3508 294.7656 296.9391 301.1666 308.3229 310.0905 310.7504 311.2641 314.1868 315.3225 317.7683 323.4688 324.4342 326.8870 327.3502 327.8726 330.0831 330.4366 332.1695 332.5273 333.7993 334.7485 335.7290 339.5745 340.5564 342.5144 348.2266 349.6236 354.9255 367.7413 369.2120 370.5978 378.4779 386.2863 386.4755 391.8411 412.5736 704.6072 803.1507 804.4042 806.0305 852.2101 852.9406 854.3801 854.5509 856.3133 856.8023 861.5389 1046.3367 1050.1731 1325.3951 2251.6199 4066.1023 4067.2450 4068.5215 5407.8731 5411.1620 6933.2820 7635.6902 43730.9610 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H -0.029427 -0.508540 1.003782 -0.447088 -0.027318 -0.056299 -0.710867 0.081997 0.065629 0.088885 0.143475 0.071442 0.037003 0.078066 0.030602 0.119445 0.059212 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H 0.072847 0.228532 0.740365 0.098793 0.043042 0.054086 -0.349205 -0.072097 -0.072386 -0.076204 -0.252747 -0.061331 -0.075171 -0.071909 -0.074370 -0.068309 -0.063937 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H 6.0294 7.5085 32.9962 7.4471 6.0273 6.0563 8.7109 0.9180 0.9344 0.9111 0.8565 0.9286 0.9630 0.9219 0.9694 0.8806 0.9408 6.0000 7.0000 34.0000 7.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0294 -0.5085 1.0038 -0.4471 -0.0273 -0.0563 -0.7109 0.0820 0.0656 0.0889 0.1435 0.0714 0.0370 0.0781 0.0306 0.1194 0.0592 3.8659 2.8476 3.6157 2.7527 3.8938 3.8950 1.7413 1.0022 0.9872 0.9901 1.0386 0.9896 1.0024 1.0001 1.0021 1.0034 0.9840 3.8659 2.8476 3.6157 2.7527 3.8938 3.8950 1.7413 1.0022 0.9872 0.9901 1.0386 0.9896 1.0024 1.0001 1.0021 1.0034 0.9840 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8907 0.9773 0.9742 0.9831 0.9495 0.9852 0.8930 1.6260 0.9281 0.9272 0.9759 0.9812 0.9787 0.9829 0.9676 0.9770 0 1 0 7 0 8 0 9 1 2 1 10 2 3 2 6 3 4 3 5 4 11 4 12 4 13 5 14 5 15 5 16 -2705.873046326 -0.011477814 -2705.884524139449 -6.72557 6.76620 0.04063 -4.73621 3.44790 -1.28831 15.43428 -15.14440 0.28988 1.32115 3.35809