Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O N N N C C C 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 1 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 297.1854609999998 AuxInfo=1/0/N:18,19,11,12,20,16,17,14,15,13,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,19.4,20.1/rA:36nS1P4OOONN2N2C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s6;s3s7s8;s4;s5;s6s8;s9;s9;s14;s15;s11;s12;s16s17;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:1.4677,-2.419,.4541;2.0546,-.5964,.436;1.1965,.4295,1.3811;3.4989,-.2818,1.0097;2.0798,.1908,-.9376;-1.9799,.8655,.3955;-.7797,.3169,.1532;-.7432,1.4731,2.0813;-3.0661,.67,-.4851;-.1013,.7191,1.1871;4.0557,-.9678,2.155;1.9434,-.4089,-2.2452;-1.9368,1.5419,1.5453;-3.1024,-.4694,-1.2782;-4.0798,1.6172,-.5526;-4.173,-.661,-2.1383;-5.1509,1.404,-1.4065;5.2024,-1.8402,1.7179;1.0936,.4869,-3.1065;-5.2015,.2686,-2.2031;4.3842,-.1897,2.8426;3.2879,-1.5567,2.6597;2.9453,-.5247,-2.6583;1.4969,-1.3997,-2.1517;-2.7882,2.0536,1.9644;-2.3103,-1.2032,-1.2244;-4.0365,2.5216,.0401;5.6502,-2.31,2.5938;4.866,-2.6302,1.0465;5.9772,-1.2599,1.2168;.0772,.5677,-2.722;1.518,1.4872,-3.1924;1.04,.0621,-4.1089;-4.2017,-1.548,-2.7567;-5.9408,2.1412,-1.4572;-6.0351,.1113,-2.8742; 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 1160 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 866 ENuc 1903.1236670121 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 8.051e-06 Time for diagonalization 0.292 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.159 sec Total time needed 0.455 sec 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 297.1854609999998 AuxInfo=1/0/N:18,19,11,12,20,16,17,14,15,13,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,19.4,20.1/rA:36nS1P4OOONN2N2C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s6;s3s7s8;s4;s5;s6s8;s9;s9;s14;s15;s11;s12;s16s17;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:1.4677,-2.419,.4541;2.0546,-.5964,.436;1.1965,.4295,1.3811;3.4989,-.2818,1.0097;2.0798,.1908,-.9376;-1.9799,.8655,.3955;-.7797,.3169,.1532;-.7432,1.4731,2.0813;-3.0661,.67,-.4851;-.1013,.7191,1.1871;4.0557,-.9678,2.155;1.9434,-.4089,-2.2452;-1.9368,1.5419,1.5453;-3.1024,-.4694,-1.2782;-4.0798,1.6172,-.5526;-4.173,-.661,-2.1383;-5.1509,1.404,-1.4065;5.2024,-1.8402,1.7179;1.0936,.4869,-3.1065;-5.2015,.2686,-2.2031;4.3842,-.1897,2.8426;3.2879,-1.5567,2.6597;2.9453,-.5247,-2.6583;1.4969,-1.3997,-2.1517;-2.7882,2.0536,1.9644;-2.3103,-1.2032,-1.2244;-4.0365,2.5216,.0401;5.6502,-2.31,2.5938;4.866,-2.6302,1.0465;5.9772,-1.2599,1.2168;.0772,.5677,-2.722;1.518,1.4872,-3.1924;1.04,.0621,-4.1089;-4.2017,-1.548,-2.7567;-5.9408,2.1412,-1.4572;-6.0351,.1113,-2.8742; 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" 297.1854609999998 AuxInfo=1/0/N:18,19,11,12,20,16,17,14,15,13,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,19.4,20.1/rA:36nS1P4OOONN2N2C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s6;s3s7s8;s4;s5;s6s8;s9;s9;s14;s15;s11;s12;s16s17;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:1.4677,-2.419,.4541;2.0546,-.5964,.436;1.1965,.4295,1.3811;3.4989,-.2818,1.0097;2.0798,.1908,-.9376;-1.9799,.8655,.3955;-.7797,.3169,.1532;-.7432,1.4731,2.0813;-3.0661,.67,-.4851;-.1013,.7191,1.1871;4.0557,-.9678,2.155;1.9434,-.4089,-2.2452;-1.9368,1.5419,1.5453;-3.1024,-.4694,-1.2782;-4.0798,1.6172,-.5526;-4.173,-.661,-2.1383;-5.1509,1.404,-1.4065;5.2024,-1.8402,1.7179;1.0936,.4869,-3.1065;-5.2015,.2686,-2.2031;4.3842,-.1897,2.8426;3.2879,-1.5567,2.6597;2.9453,-.5247,-2.6583;1.4969,-1.3997,-2.1517;-2.7882,2.0536,1.9644;-2.3103,-1.2032,-1.2244;-4.0365,2.5216,.0401;5.6502,-2.31,2.5938;4.866,-2.6302,1.0465;5.9772,-1.2599,1.2168;.0772,.5677,-2.722;1.518,1.4872,-3.1924;1.04,.0621,-4.1089;-4.2017,-1.548,-2.7567;-5.9408,2.1412,-1.4572;-6.0351,.1113,-2.8742; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2106 GEPOL Volume 2134.7622 GEPOL Surface-area 1190.5411 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1596.59376923 1903.12366701 -3499.71743625 -5974.41615584 2474.69871959 -0.03064227 -3188.16305761 1591.56928838 2.00315694 82.000027447907 82.000027447907 164.000054895814 -117.730382510834 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.5069 -2103.6371 -525.0848 -524.5315 -524.4811 -395.3067 -393.3596 -392.6474 -282.9871 -281.8157 -281.3281 -281.2243 -281.2230 -280.0085 -279.9631 -279.9031 -279.8910 -279.7987 -279.2358 -279.2301 -218.0952 -184.8378 -162.4046 -162.2464 -162.2433 -134.5912 -134.5652 -134.5302 -34.1358 -33.2539 -32.1901 -31.7010 -28.7043 -27.2054 -26.1875 -24.6366 -23.8619 -23.7931 -23.6731 -23.1227 -21.5350 -21.1566 -20.5290 -20.0838 -19.6315 -19.5101 -18.6034 -18.0716 -17.5467 -17.3008 -16.8732 -16.3226 -16.1858 -15.8127 -15.5138 -15.3673 -15.0882 -14.9165 -14.5638 -14.4506 -14.3288 -14.1681 -13.7088 -13.3168 -13.2230 -13.0268 -12.8087 -12.7003 -12.6261 -12.4580 -12.0240 -11.8913 -11.7196 -11.5139 -11.3932 -11.1627 -10.9589 -10.2512 -9.5896 -9.5368 -9.4355 -8.8056 0.9490 1.4830 2.6991 3.0452 3.2272 3.3964 3.6100 3.7797 3.8705 4.0235 4.3107 4.4821 4.5519 4.6545 4.7843 4.8618 5.1786 5.2825 5.3833 5.5163 5.5957 5.7349 5.8558 5.9822 6.0677 6.0989 6.2759 6.3269 6.5569 6.7937 6.9031 7.0465 7.2806 7.3900 7.5060 7.6703 7.7623 7.8543 7.9922 8.1063 8.1644 8.2694 8.4629 8.6113 8.7059 8.7638 8.9532 9.1409 9.2086 9.2877 9.3564 9.5708 9.8400 10.0364 10.1064 10.1513 10.2725 10.5803 10.7168 11.1445 11.2200 11.3462 11.5332 11.5734 11.7966 11.8620 11.9880 12.0621 12.3276 12.4081 12.5765 12.7291 12.9194 13.0821 13.1212 13.2784 13.3630 13.4127 13.6608 13.7277 13.8307 13.8613 13.9529 14.1157 14.1468 14.2411 14.3558 14.4862 14.6680 14.7410 14.9159 14.9569 15.2369 15.2704 15.2980 15.4194 15.4727 15.5692 15.7277 15.8228 15.8964 16.0846 16.1127 16.3422 16.4758 16.7235 16.9452 17.1304 17.2556 17.4343 17.6347 17.6743 17.7423 18.0853 18.1308 18.3685 18.5450 18.8367 18.8571 19.1820 19.3791 19.6035 19.6703 19.8586 20.0793 20.2733 20.3789 20.4532 20.7951 20.9636 21.0018 21.1184 21.5260 21.6432 21.8021 22.0101 22.1641 22.3594 22.5351 22.5903 22.7817 23.0268 23.1459 23.2512 23.3901 23.6922 23.6959 23.9447 24.1481 24.2789 24.5030 24.6499 24.7771 25.1430 25.4283 25.5338 25.6700 25.8933 26.0322 26.1893 26.4273 26.6836 26.8821 26.9075 27.1970 27.3605 27.4515 27.5936 27.8486 28.0543 28.2441 28.4495 28.5689 28.7469 28.9002 28.9937 29.1172 29.3704 29.5903 29.9080 30.2521 30.2798 30.6668 30.7412 30.8462 31.0498 31.1822 31.3752 31.8205 31.8995 32.0800 32.3936 32.4922 32.7289 32.8142 32.9385 33.0930 33.3974 33.5475 33.7955 33.8915 34.2046 34.3771 34.6008 34.7132 34.9642 35.0936 35.2512 35.3531 35.4773 35.7729 35.9212 36.0973 36.3049 36.4955 36.7749 37.1510 37.2604 37.4304 37.8261 37.9134 38.0674 38.2256 38.4923 38.7501 39.0535 39.3124 39.5254 39.6858 39.8053 39.9275 40.1617 40.3865 40.4447 40.6696 40.9225 41.0134 41.1441 41.3302 41.3876 41.4719 41.6182 41.7476 41.9670 42.1018 42.1179 42.2221 42.4071 42.5814 42.7429 42.8582 42.9025 42.9773 43.3670 43.4656 43.6325 43.8258 43.9952 44.0563 44.1778 44.5797 44.7176 44.8669 44.9115 45.0938 45.2428 45.4230 45.5037 45.7402 45.9246 46.0781 46.2070 46.3383 46.4165 46.5576 46.7053 47.0162 47.2060 47.3879 47.6915 48.0447 48.0994 48.2588 48.5295 48.9015 49.1381 49.3747 49.7114 49.8388 50.0917 50.1646 50.4524 51.0684 51.2531 51.5145 51.8589 51.9461 52.0692 52.1146 52.8228 53.1031 53.2938 53.4918 53.9436 54.3190 54.6258 54.6979 54.9583 55.3715 55.4986 55.7581 56.1778 56.4128 56.5076 56.7904 56.9283 57.1094 57.2643 57.4653 57.9505 58.2492 58.3826 58.4990 58.9585 59.0885 59.3558 59.5392 59.7695 60.0807 60.4947 60.7334 61.0544 61.1743 61.6057 62.1595 62.8274 63.1362 63.5736 63.7851 64.0971 64.3972 64.6290 64.9519 65.0270 65.4099 65.5934 65.8892 65.9484 66.1036 66.5357 66.8353 66.9333 67.2638 67.4147 67.7952 68.0761 68.3107 69.1838 69.5445 69.9164 70.4296 70.8166 71.0005 71.2778 71.5118 71.9502 72.0387 72.1395 72.4105 72.7877 72.8122 73.0337 73.5437 73.7398 74.3057 74.3352 74.6125 75.0002 75.1619 75.3719 75.8823 76.1859 76.3645 76.7728 76.8013 77.0657 77.5245 77.6076 77.9383 77.9835 78.1640 78.4202 78.6130 78.9690 79.1534 79.1975 79.5577 79.6351 79.8087 80.2388 80.5294 80.6921 80.7317 81.1023 81.1613 81.5718 81.6331 81.8446 82.0671 82.2757 82.6123 82.8542 82.9143 83.1409 83.3105 83.4295 83.6123 83.7689 84.2106 84.2650 84.3069 84.5172 84.7446 85.1047 85.1206 85.3792 85.4656 85.5100 85.7202 85.8885 86.0215 86.0715 86.4329 86.5786 86.6244 86.7864 87.0277 87.1290 87.1715 87.5912 87.6925 87.9579 88.0732 88.2519 88.3437 88.4286 88.5541 88.7813 88.8880 89.0160 89.1763 89.6734 89.6996 89.8025 89.9020 90.2019 90.2880 90.5426 90.7663 91.3313 91.7115 91.9506 92.0728 92.3398 92.6048 92.8126 93.0064 93.2409 93.3963 93.6991 93.7314 93.8947 94.1158 94.2227 94.4064 94.6866 94.7342 95.1820 95.3576 95.8213 95.8972 96.3712 96.9224 97.0076 97.2675 97.4164 97.6847 97.8414 97.9356 97.9961 98.5856 98.7420 98.9050 99.0920 99.4870 99.6615 99.8694 100.4013 100.7101 100.7886 101.0041 101.2465 101.3491 101.4271 101.4656 101.7857 102.1648 102.1861 102.3421 102.7574 102.9989 103.2273 103.8079 104.0856 104.5852 104.7537 105.0952 105.3558 105.4486 105.4940 105.5597 105.8249 105.9219 106.0178 106.2291 106.3773 106.7018 106.8348 106.9853 107.2341 107.2872 107.4641 107.5831 107.6326 107.7836 107.9096 108.2353 108.4831 108.4976 108.9110 109.0451 109.1275 109.6504 110.2074 110.3302 110.7326 110.9109 111.0420 111.2237 111.4497 111.5771 111.6719 111.8534 112.4988 112.8925 113.0156 113.2211 113.6163 113.7658 114.0363 114.1551 114.3904 114.6453 114.6976 114.8895 114.9835 115.1701 115.2867 115.4967 116.3056 116.7040 117.0146 117.5862 117.6180 117.9919 118.4006 118.4393 118.6896 118.8114 119.0031 119.0592 119.3368 119.7013 119.9649 120.2580 120.2909 120.6544 121.3056 121.3983 121.4964 122.0635 122.2751 122.3772 122.8499 123.0267 123.2424 123.8889 124.3546 125.4366 126.0300 126.3138 126.3846 127.0870 127.4753 127.9189 128.1617 128.2247 128.4800 128.5516 128.8355 129.1655 129.4938 129.5794 129.8774 130.1674 130.5305 130.8943 131.5980 131.9725 132.3502 132.4362 132.8182 133.0585 133.1226 133.2434 133.4608 133.5481 133.7912 134.2929 134.3839 134.5991 134.6773 134.8375 135.1001 135.8185 136.6361 136.6794 136.9228 137.3666 137.7545 137.9455 138.1610 138.3991 138.5581 138.7695 139.4928 140.2723 140.6828 141.0255 141.2928 141.4742 141.6243 141.8306 142.7115 143.1284 143.2185 143.5707 143.6067 143.7753 143.9041 144.0321 144.3113 144.4949 144.9691 145.0999 145.3797 145.4312 145.9091 146.5761 146.8403 147.2814 147.3795 147.6208 147.8901 148.1700 148.1968 148.2593 148.3131 148.4030 148.6305 148.7532 149.1807 149.4990 150.0067 150.2108 150.5131 150.5908 150.6943 151.0389 151.6207 151.7755 151.8968 151.9804 152.9961 153.4400 153.4884 153.7921 153.8654 154.3696 154.6388 155.0742 155.8750 156.3685 156.4594 156.5996 156.8781 157.3113 157.7507 158.0488 158.5868 158.7698 159.4667 159.6226 160.2816 161.3246 161.4272 161.9804 162.9002 163.3931 163.7320 166.4321 166.9971 167.5216 167.8415 168.4843 169.0515 170.6619 171.6672 172.3310 173.5552 174.4242 175.7168 178.5290 179.5998 180.0768 181.1002 181.5890 182.9590 184.2654 185.3089 186.6037 186.8645 187.1320 187.9192 188.4227 189.0642 189.6055 189.9231 190.8855 191.7745 193.3758 195.6273 196.7176 197.1605 199.8830 200.1362 201.4936 203.7973 216.3963 228.1890 232.4475 246.6628 248.1896 258.8369 443.4200 522.6448 620.2289 632.8047 634.5400 635.3044 636.3736 636.6830 636.8229 639.4437 646.4784 646.8089 648.6211 658.1914 880.2169 884.3358 903.2714 1203.1307 1203.4855 1205.7439 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 33 34 35 S P O O O N N N C C C 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 -0.442064 0.767947 -0.318548 -0.350102 -0.343404 0.141730 -0.367119 -0.388758 0.170305 0.355099 0.044534 0.042978 0.100707 -0.216601 -0.204355 -0.115668 -0.131636 -0.229034 -0.235054 -0.172668 0.107858 0.086314 0.115542 0.095292 0.180592 0.142132 0.152319 0.094611 0.075205 0.090531 0.075940 0.091936 0.094109 0.162814 0.162965 0.163551 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 S P O O O N N N C C C 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 16.4421 14.2321 8.3185 8.3501 8.3434 6.8583 7.3671 7.3888 5.8297 5.6449 5.9555 5.9570 5.8993 6.2166 6.2044 6.1157 6.1316 6.2290 6.2351 6.1727 0.8921 0.9137 0.8845 0.9047 0.8194 0.8579 0.8477 0.9054 0.9248 0.9095 0.9241 0.9081 0.9059 0.8372 0.8370 0.8364 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 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 1.0000 1.0000 -0.4421 0.7679 -0.3185 -0.3501 -0.3434 0.1417 -0.3671 -0.3888 0.1703 0.3551 0.0445 0.0430 0.1007 -0.2166 -0.2044 -0.1157 -0.1316 -0.2290 -0.2351 -0.1727 0.1079 0.0863 0.1155 0.0953 0.1806 0.1421 0.1523 0.0946 0.0752 0.0905 0.0759 0.0919 0.0941 0.1628 0.1630 0.1636 1.9827 5.4871 2.1488 2.1169 2.1038 3.4298 2.8263 3.0430 3.6721 4.2217 3.8464 3.8203 4.0415 3.9609 3.9825 3.8946 3.9000 3.9344 3.9472 3.9128 0.9970 1.0116 0.9932 1.0123 0.9881 1.0275 1.0030 1.0079 1.0155 1.0041 1.0070 1.0046 1.0083 0.9889 0.9894 0.9880 1.9827 5.4871 2.1488 2.1169 2.1038 3.4298 2.8263 3.0430 3.6721 4.2217 3.8464 3.8203 4.0415 3.9609 3.9825 3.8946 3.9000 3.9344 3.9472 3.9128 0.9970 1.0116 0.9932 1.0123 0.9881 1.0275 1.0030 1.0079 1.0155 1.0041 1.0070 1.0046 1.0083 0.9889 0.9894 0.9880 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.8147 1.0514 1.2421 1.2180 1.0781 0.8317 0.8424 1.0124 0.9766 1.3507 1.5893 1.4249 1.5678 1.3452 1.3480 0.9799 0.9784 0.9826 0.9745 0.9793 0.9768 0.9485 1.4437 0.9815 1.4429 0.9786 1.4066 0.9792 1.4039 0.9787 0.9850 0.9810 0.9891 0.9874 0.9922 0.9835 0.9798 0 1 1 2 1 3 1 4 2 9 3 10 4 11 5 6 5 8 5 12 6 9 7 9 7 12 8 13 8 14 10 17 10 20 10 21 11 18 11 22 11 23 12 24 13 15 13 25 14 16 14 26 15 19 15 33 16 19 16 34 17 27 17 28 17 29 18 30 18 31 18 32 19 35 -0.015587205 -1596.609356438565 3.69187 -4.93338 -1.24151 -1.52804 2.08816 0.56012 -10.27808 9.16553 -1.11255 1.75865 4.47014