Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 5s2p1d 7s7p6d2f1g 5s3p2d1f 5s3p2d1f 3s2p1d 6s4p3d2f1g 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 O O C C C C C C C C C 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 H H H H H H H H H H H H H H Ag 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 1 Ag ECP Def2-ECP 53 Ag 1 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3C3C3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName CBD_Ag_Iso3_106 HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2339.0908756118 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 4.732e-06 Time for diagonalization 0.197 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.136 sec Total time needed 0.370 sec 8 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 47 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3C3C3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 4096 pal nprocs 8 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3C3C3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1108.70254604 2339.09087561 -3447.79342166 -6202.54915306 2754.75573141 -2127.40356017 1018.70101413 2.08834931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -564.3849 -563.1382 -310.8621 -310.5868 -310.0513 -309.5348 -309.0960 -308.9534 -308.8899 -308.8062 -308.6704 -308.6644 -308.3606 -308.2654 -308.2623 -308.1300 -307.9426 -307.5853 -307.5497 -307.4627 -307.0975 -306.9088 -306.5517 -122.5286 -80.5403 -80.4979 -80.4775 -42.1818 -41.3528 -34.9190 -34.3372 -32.9075 -32.2595 -31.4532 -30.9257 -30.5155 -30.3040 -29.4228 -28.6855 -27.9345 -27.6151 -26.7081 -26.4119 -25.5937 -25.1629 -24.2791 -23.5738 -23.4487 -22.9523 -22.7636 -22.2121 -21.4066 -20.8652 -20.7461 -20.5876 -20.2389 -20.0124 -19.9204 -19.7739 -19.4114 -19.3576 -19.1310 -19.0903 -18.8311 -18.7223 -18.4984 -18.4857 -18.4511 -18.3233 -18.2892 -18.0643 -17.9854 -17.8901 -17.6756 -17.4902 -17.3355 -17.1055 -16.8526 -16.8031 -16.7555 -16.5302 -16.4857 -15.7564 -15.6468 -15.5285 -15.4357 -15.1389 -15.0023 -14.5987 -14.4186 -14.2705 -13.2169 -12.0997 -11.8258 -11.4821 -2.9498 -1.1618 -0.6236 -0.0286 0.4245 0.6430 0.9365 1.0871 1.2948 1.4343 1.6880 1.7215 1.9501 2.1015 2.2428 2.3389 2.5482 2.6928 2.8698 2.8892 2.9690 3.1705 3.2406 3.3503 3.5249 3.6151 3.6710 3.8083 3.9261 4.0740 4.2185 4.2990 4.3296 4.4670 4.5079 4.5802 4.8362 4.9756 5.0983 5.1692 5.3215 5.5071 5.5290 5.6893 5.7823 5.9155 6.0432 6.1833 6.2031 6.3829 6.4215 6.5419 6.6345 6.9133 6.9724 7.0471 7.2253 7.3437 7.3978 7.6134 7.6620 7.8751 7.9618 8.1042 8.1723 8.2207 8.3895 8.5085 8.6778 8.8422 8.9613 9.2219 9.2849 9.3739 9.4994 9.5888 9.8207 9.8831 9.8887 9.9436 10.0691 10.1123 10.4355 10.6280 10.6421 10.7528 10.8841 10.9455 11.0468 11.2925 11.4230 11.4537 11.5979 11.6761 11.7697 11.8152 11.9960 12.1173 12.3203 12.3674 12.4289 12.5267 12.7847 12.8889 13.0232 13.0690 13.1566 13.2117 13.3207 13.3999 13.5199 13.5861 13.7539 13.8012 13.8502 14.0243 14.0391 14.3045 14.3091 14.4630 14.5996 14.6407 14.6774 14.7337 14.8393 14.9143 14.9636 15.1573 15.2155 15.2540 15.4243 15.4838 15.5479 15.6677 15.7971 15.8204 15.9961 16.0628 16.1256 16.2563 16.3284 16.3610 16.3785 16.7843 16.8202 16.9463 17.0884 17.1846 17.3909 17.5214 17.6085 17.8066 17.9877 18.1434 18.1989 18.3551 18.5392 18.7148 18.8628 18.9001 19.0795 19.2208 19.3722 19.4920 19.7002 19.7679 19.9410 20.0691 20.1207 20.2020 20.4603 20.5044 20.5677 20.7906 21.0164 21.0990 21.1903 21.4192 21.5125 21.5297 21.9016 22.1090 22.2556 22.3412 22.4460 22.4811 22.6869 22.8739 22.8993 23.0298 23.1718 23.2832 23.4214 23.5659 23.6357 23.8351 23.9949 24.2059 24.2729 24.3925 24.6265 24.7452 24.8377 24.9941 25.1777 25.2631 25.4986 25.5960 25.8767 25.9985 26.2067 26.2591 26.3577 26.4182 26.8100 26.9987 27.1149 27.3766 27.4531 27.8650 27.9330 27.9725 28.0932 28.1995 28.3129 28.5342 28.6035 28.7154 28.7903 29.0302 29.1962 29.5321 29.6238 29.8129 29.9623 30.0223 30.1146 30.3459 30.4421 30.5790 30.6243 30.8910 30.9473 31.0929 31.2180 31.3804 31.4669 31.5600 31.7049 31.7343 31.9377 31.9621 32.2040 32.3547 32.6648 32.7607 32.7998 32.8412 33.0134 33.0965 33.1385 33.3364 33.4557 33.6231 33.8117 33.9281 34.1326 34.2015 34.3741 34.4995 34.6128 34.9311 35.0993 35.1356 35.2031 35.2980 35.4344 35.4892 35.5893 35.7048 36.0669 36.2070 36.3103 36.3938 36.5570 36.5838 36.7178 36.8891 37.0333 37.2248 37.2632 37.4056 37.5531 37.7011 37.7744 37.8397 38.0341 38.2565 38.3227 38.5401 38.6587 38.8567 39.0073 39.1491 39.3171 39.4904 39.5914 39.6180 39.8370 39.8869 40.0731 40.2957 40.4111 40.5759 40.8461 40.9291 41.0387 41.2102 41.2896 41.4534 41.6269 41.8596 42.0386 42.0968 42.2067 42.3554 42.5244 42.6515 42.7108 42.9466 43.1082 43.1968 43.2825 43.3784 43.3963 43.4586 43.5628 43.8018 43.8629 44.0943 44.1977 44.2468 44.4469 44.5094 44.5327 44.6399 44.6835 44.8446 44.8894 45.1142 45.1396 45.3358 45.5425 45.6088 45.7826 45.8332 45.9309 46.0102 46.2309 46.3160 46.5211 46.5669 46.7603 46.9621 47.0590 47.1016 47.3477 47.6298 47.8609 47.9427 47.9787 48.2897 48.3212 48.5240 48.5619 48.7494 48.8617 49.2537 49.3284 49.4931 49.7472 49.9149 49.9564 50.3057 50.4147 50.7214 50.9210 50.9769 51.1452 51.1487 51.3502 51.4849 51.6156 51.9046 52.1012 52.4195 52.4948 52.6699 52.9596 53.1663 53.3968 53.5749 53.8477 54.0588 54.1978 54.3050 54.6320 54.7105 54.9223 55.0121 55.5043 55.5178 55.7165 56.0342 56.1179 56.3893 56.7553 57.3509 57.5198 57.6529 58.0925 58.3243 58.4690 58.6000 58.8883 59.2365 59.6173 59.8241 60.2076 60.6669 60.7643 60.8042 61.0704 61.2012 61.3569 61.9422 62.1856 62.3399 62.6900 62.9503 63.0397 63.5316 63.5440 63.6606 63.7430 64.1873 64.3192 64.4978 64.8246 64.9023 65.2953 65.3172 65.5465 65.5935 65.6533 66.0552 66.1704 66.3730 66.7361 66.9801 67.1797 67.5112 67.8660 68.0122 68.2367 68.3610 68.9266 69.2283 69.3635 69.4542 70.1030 70.6273 70.7106 71.1506 71.7201 71.9935 72.3616 72.8034 73.0332 73.1149 73.1242 73.5052 74.0791 74.1527 74.3076 74.4897 74.6180 74.7996 75.0467 75.0952 75.5567 75.5984 75.8627 76.1395 76.2742 76.3171 76.5333 76.6535 76.7139 77.0063 77.0651 77.2406 77.4865 77.8063 78.1845 78.2332 78.5301 78.6588 78.7027 78.8435 79.0176 79.2514 79.5465 79.6524 79.6881 79.8766 80.0991 80.3840 80.5623 80.6610 80.9386 81.2255 81.2765 81.5562 81.6013 81.6987 82.0732 82.1595 82.3991 82.5882 82.6636 82.8966 83.0269 83.1113 83.3147 83.4710 83.5596 83.6981 83.7157 83.8708 83.9779 84.1609 84.2015 84.4023 84.4626 84.6352 84.7285 84.8244 84.9605 85.0914 85.2411 85.2907 85.4509 85.6862 85.8147 85.9543 86.0288 86.1631 86.2893 86.4346 86.6265 86.8633 86.9731 87.1563 87.2305 87.4653 87.6027 87.8137 87.9359 88.1386 88.2765 88.3331 88.4270 88.5660 88.7930 88.8087 88.8836 89.0488 89.1590 89.2341 89.2732 89.4199 89.7162 89.8145 90.1209 90.1664 90.3063 90.3199 90.4313 90.5774 90.6593 90.7192 90.8947 91.0049 91.0787 91.3704 91.3850 91.4938 91.6287 91.8392 92.0866 92.1562 92.2080 92.3249 92.3795 92.4179 92.5106 92.8295 92.9325 93.1125 93.1785 93.4161 93.4852 93.5685 93.7575 93.7955 93.9156 94.0031 94.1384 94.2245 94.2505 94.4546 94.5560 94.6060 94.7084 94.7994 95.0802 95.1573 95.1894 95.3395 95.4738 95.5603 95.6482 95.8141 96.0368 96.1749 96.3237 96.3898 96.5791 96.8344 96.9348 97.0945 97.2873 97.5563 97.6190 97.7831 97.9216 97.9926 98.1756 98.3490 98.4353 98.5255 98.6648 98.8942 98.9395 99.2516 99.3988 99.5613 99.6916 99.8211 100.0644 100.1169 100.1806 100.3423 100.5709 100.6692 100.7513 100.8961 100.9696 101.2577 101.3705 101.5520 101.6241 101.6522 101.6915 101.8980 102.1478 102.3669 102.4375 102.5680 102.7239 102.9936 103.0455 103.1759 103.3702 103.3759 103.6548 103.7398 103.7865 104.0154 104.1749 104.2581 104.2734 104.5569 104.5940 104.7532 104.8438 104.9637 105.0948 105.2266 105.4208 105.6902 105.8544 105.9002 106.1017 106.2325 106.3194 106.3903 106.6802 106.7601 106.8362 107.0301 107.0736 107.1310 107.3661 107.6387 107.7714 107.9149 108.0477 108.2246 108.4778 108.7771 108.8279 108.9134 109.1026 109.1595 109.4052 109.5717 109.7150 109.7680 110.0339 110.3252 110.4814 110.5368 110.9162 111.0921 111.2343 111.3028 111.5539 111.6137 111.7747 111.9045 112.0925 112.2649 112.3696 112.6054 112.7488 112.7629 112.9414 113.1086 113.2043 113.4459 113.5418 113.6060 113.8248 113.9381 114.0722 114.1307 114.1892 114.2352 114.3313 114.4258 114.5441 114.5964 114.8727 115.0820 115.1628 115.2464 115.3709 115.5542 115.7317 115.8211 115.9251 116.1203 116.2002 116.4266 116.4421 116.4698 116.5715 116.6145 116.8177 116.9644 117.0457 117.2384 117.3717 117.5764 117.6985 117.7675 117.9797 118.0343 118.2118 118.2715 118.3448 118.5114 118.6365 118.7133 118.9117 118.9546 119.0858 119.1577 119.2694 119.4475 119.6814 119.6955 119.8108 120.0053 120.2027 120.2276 120.3037 120.3779 120.5040 120.7133 121.0211 121.0640 121.0799 121.5371 121.6415 121.9450 122.1297 122.1742 122.3317 122.4369 122.7670 122.8078 122.8889 122.9984 123.0405 123.2212 123.4713 123.5378 123.7149 123.9369 124.0345 124.1983 124.3039 124.3810 124.5316 124.9083 125.0922 125.1785 125.2887 125.4654 125.7223 125.8755 125.9075 126.1908 126.3248 126.6728 126.7349 126.8578 127.1051 127.3969 127.4178 127.5417 127.8722 127.9519 128.1243 128.3788 128.7340 128.8150 129.1805 129.1954 129.5761 129.7650 129.8750 129.9431 130.1299 130.5794 130.8011 130.8797 131.0701 131.1011 131.2313 131.7020 131.8653 132.2392 132.3146 132.4983 132.7417 132.7918 133.1262 133.2137 133.4739 133.6804 133.9605 134.3525 134.6780 134.8549 135.1564 135.2415 135.4862 135.6237 135.7638 136.0624 136.2313 136.3676 136.7658 136.8740 137.1552 137.4198 137.5327 137.6194 137.9268 138.1684 138.7068 138.8310 139.0515 139.2687 139.5374 139.5958 139.8273 140.0674 140.3017 140.4526 140.6709 140.9532 141.2780 141.3831 141.5479 141.7019 141.9675 142.2515 142.3538 142.4086 142.7216 142.8181 143.0273 143.5813 143.8228 143.9763 144.0192 144.4432 144.5387 144.6014 144.7838 144.8227 145.1428 145.3178 145.3450 145.4952 145.7131 145.9672 146.1297 146.3057 146.6011 146.6441 147.0149 147.2651 147.5410 147.6590 148.1076 148.1470 148.2918 148.6259 149.1512 149.4096 149.6248 149.7144 150.2246 150.5372 150.5913 150.6483 150.8724 151.1289 151.3189 151.5114 151.5634 151.7371 152.0050 152.3331 152.5356 152.6197 152.7822 153.2579 153.4934 153.6216 153.7532 153.9697 153.9792 154.2187 154.6334 154.8066 154.9865 155.2137 155.3276 155.5130 155.8626 156.1623 156.2363 156.5727 156.9813 157.0795 157.2951 157.5520 157.8614 158.0223 158.4837 158.5473 158.7908 158.9382 159.0566 159.1917 159.2302 159.3984 159.4730 159.6375 159.7339 159.8534 160.1011 160.2567 160.5516 161.0805 161.1905 161.2917 161.4042 161.4681 161.5561 161.6103 161.7839 161.8747 162.1572 162.4076 162.5743 162.8420 163.0098 163.1587 163.8947 164.1419 164.1707 164.2463 164.4827 164.5151 164.8501 165.0997 165.4978 165.6006 166.0194 166.1411 166.5989 166.7589 166.9867 167.4579 167.8390 168.2994 168.6500 169.2222 170.0607 170.5718 173.9958 176.0019 176.6402 180.2730 183.6537 186.8626 187.3008 190.4609 191.5311 193.9987 195.4360 195.7692 198.0658 198.6775 199.7360 204.2057 205.1426 212.3087 215.0179 216.0286 218.1626 643.3600 648.8647 652.5128 655.8352 657.0074 660.0485 661.1546 662.2941 663.0151 663.7467 664.0222 665.2294 665.9740 667.3877 667.6834 669.9521 670.4865 672.1114 673.2038 675.3027 680.6000 938.7251 1243.8824 1244.3564 3028.5595 1.0000000 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O C C C C C C C C C 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 H H H H H H H H H H H H H H Ag -0.397358 -0.505521 0.314853 0.035725 -0.214149 -0.042444 -0.267455 -0.106216 -0.019816 -0.173304 0.285466 0.356961 -0.184549 -0.243350 0.065311 -0.196881 -0.242593 -0.089420 -0.147444 -0.043168 -0.108010 -0.022056 -0.202998 0.060280 0.140007 0.106385 0.078473 0.073400 0.107964 0.177866 0.108276 0.081620 0.086881 0.078890 0.070438 0.087387 0.073093 0.074340 0.071578 0.076042 0.079948 0.048561 0.043769 0.044644 0.040334 0.041666 0.225041 0.246385 0.032511 0.033269 0.070685 0.052878 0.053579 0.582229 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 O O C C C C C C C C C 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 H H H H H H H H H H H H H H Ag 0.328144 0.339693 -0.047093 -0.045253 0.019565 0.009117 0.005376 -0.062713 -0.054718 -0.080718 -0.140624 -0.126428 0.042391 0.037545 -0.030303 -0.019813 -0.030473 0.003044 0.027601 -0.020473 -0.021358 -0.032025 0.014960 0.030264 0.046824 0.028070 0.025385 0.027159 0.035604 0.038021 0.030956 0.022189 0.022619 0.014573 0.013911 0.020509 0.017132 0.017773 0.028851 0.030085 0.003084 -0.004927 0.015116 0.015527 0.014557 0.014985 -0.102405 -0.093706 0.010340 0.010584 0.006815 0.005716 0.005922 0.533023 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 O O C C C C C C C C C 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 H H H H H H H H H H H H H H Ag 8.3974 8.5055 5.6851 5.9643 6.2141 6.0424 6.2675 6.1062 6.0198 6.1733 5.7145 5.6430 6.1845 6.2434 5.9347 6.1969 6.2426 6.0894 6.1474 6.0432 6.1080 6.0221 6.2030 0.9397 0.8600 0.8936 0.9215 0.9266 0.8920 0.8221 0.8917 0.9184 0.9131 0.9211 0.9296 0.9126 0.9269 0.9257 0.9284 0.9240 0.9201 0.9514 0.9562 0.9554 0.9597 0.9583 0.7750 0.7536 0.9675 0.9667 0.9293 0.9471 0.9464 18.4178 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 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 19.0000 -0.3974 -0.5055 0.3149 0.0357 -0.2141 -0.0424 -0.2675 -0.1062 -0.0198 -0.1733 0.2855 0.3570 -0.1845 -0.2434 0.0653 -0.1969 -0.2426 -0.0894 -0.1474 -0.0432 -0.1080 -0.0221 -0.2030 0.0603 0.1400 0.1064 0.0785 0.0734 0.1080 0.1779 0.1083 0.0816 0.0869 0.0789 0.0704 0.0874 0.0731 0.0743 0.0716 0.0760 0.0799 0.0486 0.0438 0.0446 0.0403 0.0417 0.2250 0.2464 0.0325 0.0333 0.0707 0.0529 0.0536 0.5822 2.0294 1.8586 3.5104 3.5185 3.9304 3.8369 3.7839 3.6817 3.6645 3.7182 4.0207 3.5957 3.9642 4.0064 3.9641 3.8550 4.0859 3.8303 3.9667 3.8502 3.9105 3.8691 3.9778 1.0130 0.9988 1.0191 1.0167 1.0217 1.0152 1.0166 0.9992 1.0035 0.9997 0.9955 1.0001 1.0049 1.0268 1.0240 1.0069 1.0062 1.0175 1.0243 1.0143 1.0142 1.0150 1.0152 1.0195 1.0047 1.0126 1.0126 1.0072 1.0045 1.0045 0.7946 2.0294 1.8586 3.5104 3.5185 3.9304 3.8369 3.7839 3.6817 3.6645 3.7182 4.0207 3.5957 3.9642 4.0064 3.9641 3.8550 4.0859 3.8303 3.9667 3.8502 3.9105 3.8691 3.9778 1.0130 0.9988 1.0191 1.0167 1.0217 1.0152 1.0166 0.9992 1.0035 0.9997 0.9955 1.0001 1.0049 1.0268 1.0240 1.0069 1.0062 1.0175 1.0243 1.0143 1.0142 1.0150 1.0152 1.0195 1.0047 1.0126 1.0126 1.0072 1.0045 1.0045 0.7946 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0442 0.9834 0.6349 0.9704 0.1551 0.8926 0.8710 0.8186 1.0237 0.9591 0.7261 0.9770 0.8980 1.0316 1.0394 0.9527 1.0297 1.0331 1.5120 1.0118 0.3477 1.3933 1.3331 1.0148 0.2635 0.9649 1.9301 1.4623 1.5877 0.9955 1.0090 0.9936 1.0098 1.0056 1.0094 1.4430 1.4488 0.9341 0.9542 0.9229 0.9272 1.0222 1.0190 1.0100 1.0260 0.9376 1.0194 1.0202 0.9466 1.0229 1.0227 0.9408 1.0172 1.0173 1.0141 1.0081 1.0082 0 10 0 46 1 11 1 47 1 53 2 3 2 4 2 9 2 23 3 6 3 7 3 24 4 5 4 25 4 26 5 8 5 27 5 28 6 8 6 29 6 53 7 10 7 11 8 12 8 53 9 13 9 18 10 15 11 16 12 30 12 31 12 32 13 33 13 34 13 35 14 15 14 16 14 17 15 36 16 37 17 19 17 38 17 39 18 40 18 41 19 20 19 42 19 43 20 21 20 44 20 45 21 22 21 48 21 49 22 50 22 51 22 52 -1108.702546054 -1113.421599164 0.009643095 DLPNO BASED -0.192375522 -4.911428631 -1113.421599164 -1113.613974686 -1113.613974685845 213.86549 -216.14495 -2.27945 111.03628 -112.15506 -1.11879 -8.31785 8.65652 0.33867 2.56170 6.51131