Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C 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 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.6447,.1338,1.43;3.1006,-.6551,-.7894;.8434,3.8875,2.9865;1.5317,-2.8583,-1.2418;-3.1651,-.5764,-.2528;-3.0568,.4719,-1.3613;-2.2828,1.3382,1.9277;-3.7365,-1.2627,2.6915;-5.2926,1.0397,1.3554;-2.1937,.0322,-2.552;-.9334,1.0161,1.7272;-2.5495,2.5761,2.5076;-.7563,-.1582,-2.1559;.0864,1.8766,2.0856;-1.541,3.4589,2.8819;-.2099,3.1109,2.6697;-.2234,-1.4302,-1.967;.0542,.9442,-1.8951;1.073,-1.6009,-1.5072;1.357,.789,-1.4443;1.8509,-.4827,-1.2447;.6145,5.1565,3.5844;1.9538,5.8109,3.8172;2.5962,-3.3601,-1.9375;3.032,-2.8416,-3.1495;3.2192,-4.4684,-1.3764;4.1108,-3.4379,-3.7902;4.2896,-5.0546,-2.0317;4.7462,-4.5402,-3.2387;-2.2051,-1.0863,-.1118;-3.867,-1.3641,-.5461;-2.6435,1.4082,-.9706;-4.0572,.7193,-1.7263;-2.7847,-1.7936,2.7675;-3.9783,-.8878,3.6885;-4.499,-1.9982,2.4245;-6.0851,.3673,1.018;-5.5929,1.4195,2.3341;-5.2719,1.8865,.6664;-2.5907,-.8948,-2.9733;-2.2605,.7895,-3.3375;-.6594,.0679,1.2765;-3.5747,2.883,2.6824;1.1211,1.6025,1.9163;-1.8129,4.4054,3.3297;-.8256,-2.3099,-2.162;-.3363,1.9447,-2.036;1.9806,1.6489,-1.2351;.0779,5.0384,4.532;-.004,5.7789,2.9288;2.495,5.9609,2.8823;1.8036,6.7887,4.275;2.5779,5.2212,4.4895;2.5421,-1.9903,-3.6055;2.8633,-4.8649,-.4336;4.4512,-3.031,-4.7337;4.773,-5.9169,-1.5908;5.5861,-4.9965,-3.7455; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 2813.1821053166 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 6.030e-06 Time for diagonalization 0.501 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.499 sec Total time needed 1.015 sec 14 9 8 8 6 6 6 6 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 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.6447,.1338,1.43;3.1006,-.6551,-.7894;.8434,3.8875,2.9865;1.5317,-2.8583,-1.2418;-3.1651,-.5764,-.2528;-3.0568,.4719,-1.3613;-2.2828,1.3382,1.9277;-3.7365,-1.2627,2.6915;-5.2926,1.0397,1.3554;-2.1937,.0322,-2.552;-.9334,1.0161,1.7272;-2.5495,2.5761,2.5076;-.7563,-.1582,-2.1558;.0864,1.8766,2.0856;-1.541,3.4589,2.8819;-.2099,3.1109,2.6697;-.2234,-1.4302,-1.967;.0542,.9442,-1.8951;1.073,-1.6009,-1.5072;1.357,.789,-1.4443;1.8509,-.4827,-1.2447;.6145,5.1565,3.5844;1.9538,5.8109,3.8172;2.5962,-3.3601,-1.9375;3.032,-2.8416,-3.1495;3.2192,-4.4684,-1.3764;4.1108,-3.4379,-3.7902;4.2896,-5.0546,-2.0317;4.7462,-4.5402,-3.2387;-2.2051,-1.0863,-.1118;-3.867,-1.3641,-.5461;-2.6435,1.4082,-.9706;-4.0572,.7193,-1.7263;-2.7847,-1.7936,2.7675;-3.9783,-.8878,3.6885;-4.499,-1.9982,2.4245;-6.0851,.3673,1.018;-5.5929,1.4195,2.3341;-5.2719,1.8865,.6664;-2.5907,-.8948,-2.9733;-2.2605,.7895,-3.3375;-.6594,.0679,1.2765;-3.5747,2.883,2.6824;1.1211,1.6025,1.9163;-1.8129,4.4054,3.3297;-.8256,-2.3099,-2.162;-.3363,1.9447,-2.036;1.9806,1.6489,-1.2351;.0779,5.0384,4.532;-.004,5.7789,2.9288;2.495,5.9609,2.8823;1.8036,6.7887,4.275;2.5779,5.2212,4.4895;2.5421,-1.9903,-3.6055;2.8633,-4.8649,-.4336;4.4512,-3.031,-4.7338;4.773,-5.9169,-1.5908;5.5861,-4.9965,-3.7455; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.6447,.1338,1.43;3.1006,-.6551,-.7894;.8434,3.8875,2.9865;1.5317,-2.8583,-1.2418;-3.1651,-.5764,-.2528;-3.0568,.4719,-1.3613;-2.2828,1.3382,1.9277;-3.7365,-1.2627,2.6915;-5.2926,1.0397,1.3554;-2.1937,.0322,-2.552;-.9334,1.0161,1.7272;-2.5495,2.5761,2.5076;-.7563,-.1582,-2.1559;.0864,1.8766,2.0856;-1.541,3.4589,2.8819;-.2099,3.1109,2.6697;-.2234,-1.4302,-1.967;.0542,.9442,-1.8951;1.073,-1.6009,-1.5072;1.357,.789,-1.4443;1.8509,-.4827,-1.2447;.6145,5.1565,3.5844;1.9538,5.8109,3.8172;2.5962,-3.3601,-1.9375;3.032,-2.8416,-3.1495;3.2192,-4.4684,-1.3764;4.1108,-3.4379,-3.7902;4.2896,-5.0546,-2.0317;4.7462,-4.5402,-3.2387;-2.2051,-1.0863,-.1118;-3.867,-1.3641,-.5461;-2.6435,1.4082,-.9706;-4.0572,.7193,-1.7263;-2.7847,-1.7936,2.7675;-3.9783,-.8878,3.6885;-4.499,-1.9982,2.4245;-6.0851,.3673,1.018;-5.5929,1.4195,2.3341;-5.2719,1.8865,.6664;-2.5907,-.8948,-2.9733;-2.2605,.7895,-3.3375;-.6594,.0679,1.2765;-3.5747,2.883,2.6824;1.1211,1.6025,1.9163;-1.8129,4.4054,3.3297;-.8256,-2.3099,-2.162;-.3363,1.9447,-2.036;1.9806,1.6489,-1.2351;.0779,5.0384,4.532;-.004,5.7789,2.9288;2.495,5.9609,2.8823;1.8036,6.7887,4.275;2.5779,5.2212,4.4895;2.5421,-1.9903,-3.6055;2.8633,-4.8649,-.4336;4.4512,-3.031,-4.7337;4.773,-5.9169,-1.5908;5.5861,-4.9965,-3.7455; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Si F O C H 2.4700 1.7300 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3400 GEPOL Volume 2938.5485 GEPOL Surface-area 1662.4059 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1510.07160242 2813.18210532 -4323.25370774 -7657.02898501 3333.77527727 -0.02336232 -3013.97134479 1503.89974236 2.00410390 109.000018250731 109.000018250731 218.000036501462 -135.226901189007 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 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 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 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15.3951 15.4968 15.5502 15.6053 15.7129 15.8019 15.8991 15.9482 15.9955 16.0228 16.1482 16.2667 16.3684 16.4012 16.4834 16.5961 16.7227 16.7878 16.8965 17.0440 17.3200 17.3870 17.4292 17.5143 17.6148 17.6896 17.8440 17.9631 18.1239 18.3516 18.4543 18.5196 18.5888 18.6929 18.9307 19.0827 19.1814 19.3422 19.3903 19.5475 19.7074 19.8066 19.8752 19.9904 20.0413 20.1686 20.2555 20.3595 20.4872 20.6711 20.7120 20.8590 20.9377 21.0902 21.3235 21.3747 21.4854 21.5790 21.6637 21.7202 21.7836 21.7908 21.8537 21.9713 22.0611 22.3414 22.4823 22.6363 22.6843 22.8369 22.9136 23.1263 23.1994 23.2638 23.3525 23.5571 23.5765 23.8194 23.9610 24.0042 24.1687 24.2928 24.3594 24.4717 24.6918 24.7953 24.8736 24.9738 25.0309 25.1231 25.1905 25.2466 25.4335 25.5583 25.7179 25.9081 25.9579 25.9809 26.1482 26.3063 26.4160 26.5317 26.6856 26.9474 27.0066 27.0991 27.1611 27.2789 27.3224 27.4140 27.6485 27.7735 27.9105 27.9866 28.2556 28.2856 28.4003 28.5195 28.5613 28.7128 28.9395 29.0001 29.0523 29.1416 29.2066 29.3608 29.4766 29.5351 29.6317 29.7501 29.8612 29.8652 29.9718 30.0362 30.3727 30.4574 30.6683 30.7060 30.7405 30.7701 30.8952 31.2869 31.3192 31.4078 31.4406 31.5396 31.6505 31.8407 31.9952 32.0459 32.1202 32.2700 32.3635 32.5154 32.6642 32.7217 32.8327 32.9347 32.9955 33.0752 33.2043 33.4137 33.5882 33.7643 33.9233 33.9840 34.0859 34.1264 34.1970 34.2942 34.4805 34.5665 34.7200 34.8968 34.9244 35.0741 35.1765 35.2869 35.3920 35.4850 35.6718 35.7341 35.9578 36.0180 36.0825 36.1988 36.3062 36.4080 36.5253 36.7471 36.8578 37.0729 37.1814 37.2131 37.5022 37.5642 37.6409 37.8079 37.8628 37.9308 38.1197 38.2079 38.3197 38.4956 38.5448 38.5951 38.7858 38.8554 38.9352 38.9889 39.0505 39.2273 39.3066 39.4867 39.5522 39.6180 39.7583 39.9146 39.9689 40.1285 40.2009 40.2580 40.2774 40.5921 40.6200 40.7600 40.8826 41.0583 41.1203 41.1569 41.2057 41.3304 41.4382 41.5735 41.7481 41.9292 42.0704 42.1278 42.2301 42.2647 42.3807 42.4752 42.5607 42.6622 42.7105 42.8365 42.9872 43.0671 43.1434 43.2328 43.4297 43.4593 43.5799 43.6646 43.9149 44.0083 44.0819 44.1344 44.2010 44.2292 44.5703 44.6442 44.6938 44.7361 44.9924 45.0217 45.1879 45.2568 45.3795 45.4730 45.5842 45.6438 45.6645 45.7187 45.9279 45.9841 46.2003 46.2599 46.3907 46.4980 46.7647 46.9301 47.0337 47.3154 47.4337 47.4965 47.6122 47.7735 47.8950 48.0631 48.1727 48.1966 48.3813 48.4645 48.5740 48.8700 49.1571 49.2180 49.3279 49.5473 49.6043 49.7063 49.7937 49.9311 50.0070 50.1135 50.4864 50.7796 51.0561 51.1898 51.3651 51.6161 51.7597 52.0125 52.1154 52.1971 52.2883 52.6829 52.7500 52.8416 53.0437 53.0871 53.2723 53.5568 53.7366 53.8983 54.2105 54.4461 54.5793 54.8577 55.1144 55.2006 55.5295 55.7483 55.8555 56.0074 56.2261 56.4596 56.7106 56.8520 57.0171 57.2781 57.3424 57.5305 57.6002 57.7849 58.0707 58.3515 58.6964 58.8517 59.0890 59.1152 59.2563 59.5175 59.6618 59.7686 59.8971 60.0653 60.3232 60.6171 60.7725 60.9507 61.3769 61.4668 61.7803 61.9027 62.3213 62.4175 62.6647 62.8290 63.0151 63.1609 63.4855 63.7057 63.8329 64.1071 64.3094 64.6837 64.8397 64.9657 64.9939 65.1857 65.4792 65.7082 65.9380 66.2678 66.5946 66.7925 67.0336 67.2463 67.3256 67.4871 67.6989 67.8378 67.9954 68.0944 68.4179 68.5439 68.8659 68.9459 69.1331 69.8116 69.8610 70.2334 70.2462 70.3525 70.8612 71.0545 71.4865 71.6891 71.7945 72.1502 72.1999 72.4754 72.5919 72.6787 72.8228 72.9856 73.1259 73.3427 73.3474 73.8562 73.8949 74.1134 74.5233 74.6265 74.8467 74.9090 75.2208 75.4554 75.6357 75.8155 75.8992 76.0886 76.1998 76.3210 76.5366 76.7461 76.7898 77.0649 77.2510 77.3168 77.4161 77.4946 77.7216 77.8368 77.8788 78.1059 78.2337 78.3405 78.3950 78.7550 78.8478 79.0002 79.0708 79.1069 79.1578 79.3089 79.3714 79.4453 79.5229 79.5456 79.6006 79.7344 79.9015 79.9110 80.0679 80.1847 80.2410 80.3894 80.5343 80.6567 80.9258 81.0578 81.1515 81.3128 81.4037 81.5106 81.7437 81.8910 81.9922 82.0473 82.0904 82.3300 82.3870 82.4101 82.6210 82.7333 82.9545 83.0331 83.1696 83.3506 83.4102 83.5769 83.7775 83.9648 84.0756 84.1449 84.1691 84.2684 84.3527 84.4743 84.5302 84.5820 84.8029 84.8680 85.0875 85.1862 85.2889 85.3735 85.4313 85.4911 85.6251 85.7255 85.7889 85.8562 85.9721 86.0407 86.1415 86.2334 86.4130 86.4294 86.5515 86.6814 86.8006 86.8587 87.0420 87.2171 87.3508 87.4484 87.5454 87.6533 87.7379 87.8056 87.9366 87.9878 88.0866 88.1167 88.3369 88.3708 88.4466 88.6082 88.6462 88.7259 88.9198 89.0169 89.1139 89.2829 89.3490 89.4994 89.6859 89.7270 89.7418 89.8138 89.9247 90.0464 90.0618 90.1262 90.3948 90.4918 90.5414 90.6461 90.7195 90.7872 90.8993 91.0189 91.1340 91.3796 91.4360 91.5442 91.7988 91.8641 92.0885 92.4048 92.4387 92.7145 92.7747 92.9132 92.9516 93.0825 93.1636 93.2921 93.3711 93.3910 93.4957 93.5778 93.6263 93.7052 93.8980 94.0599 94.2041 94.2425 94.3782 94.5075 94.6033 94.6467 94.6675 94.8874 95.0042 95.1427 95.2194 95.3903 95.4163 95.5458 95.5912 95.7071 95.7741 95.9655 96.1557 96.2593 96.5587 96.6130 96.6511 96.7389 96.9225 97.1108 97.2608 97.2915 97.4780 97.4962 97.6227 97.9379 97.9838 98.1219 98.1921 98.2890 98.3745 98.4649 98.5120 98.6329 98.8271 98.8942 99.0180 99.1820 99.2587 99.3835 99.4219 99.5902 99.6930 99.8677 99.9713 100.0543 100.1758 100.4025 100.4383 100.5991 100.9220 100.9504 100.9973 101.1130 101.2636 101.4111 101.5477 101.6740 101.9789 101.9896 102.1294 102.2919 102.5860 102.8197 102.9410 102.9989 103.2466 103.5799 103.6287 103.6900 103.8112 103.9953 104.1237 104.2791 104.3414 104.5587 104.6233 104.8423 104.8575 104.9643 105.1324 105.2365 105.4849 105.5027 105.6098 105.7376 105.7872 105.8405 106.0704 106.1479 106.2752 106.5872 106.6597 106.8372 106.8637 106.9577 107.0572 107.0802 107.2119 107.2547 107.5045 107.6516 107.7096 107.9608 108.1280 108.2091 108.3232 108.3948 108.4813 108.5038 108.6827 109.1047 109.3071 109.4385 109.5717 109.6459 109.7040 109.7367 109.9602 110.0023 110.0942 110.2176 110.4861 110.6355 110.8596 110.8880 110.9964 111.1843 111.2804 111.4348 111.6950 111.7551 111.9612 112.0283 112.2253 112.3220 112.4137 112.5325 112.7343 112.7691 113.0396 113.2469 113.3957 113.4537 113.6185 113.7683 113.7997 113.9380 114.1201 114.2065 114.3713 114.4371 114.5281 114.6869 114.6935 114.9038 114.9895 115.1334 115.2735 115.5266 115.6069 115.8157 115.8392 115.9619 116.0138 116.1067 116.2118 116.3154 116.4183 116.5513 116.7808 116.9425 117.1848 117.2637 117.3062 117.4548 117.7232 117.7714 117.8466 117.9934 118.0429 118.2570 118.3703 118.4275 118.4780 118.6723 118.6983 118.8414 118.9340 119.0618 119.1120 119.2272 119.3183 119.4696 119.5604 119.7049 119.7623 119.9217 120.0059 120.0820 120.1901 120.2136 120.3124 120.4765 120.6620 120.9796 121.0594 121.1337 121.1684 121.3572 121.4138 121.7439 121.9458 122.0077 122.1036 122.4978 122.6170 122.7578 122.8952 123.1221 123.3183 123.5348 123.7123 124.1357 124.3503 124.8146 125.1377 125.1742 125.4439 125.8506 125.8615 126.2881 126.4955 126.5705 126.6229 126.7992 127.1169 127.2212 127.3000 127.3442 127.5203 127.5908 127.6652 127.7656 128.1288 128.3410 128.6803 128.7884 129.1444 129.2950 129.4357 129.5368 129.8306 129.8862 129.9550 130.3142 130.4597 130.6027 130.8709 131.0361 131.2052 131.3310 131.6121 131.7170 131.7576 132.0007 132.2480 132.3027 132.5849 132.6395 132.8914 132.9801 133.1432 133.4340 133.9901 134.1156 134.1572 134.4514 134.8996 134.9824 135.1587 135.3729 135.4723 135.6550 135.8832 136.1622 136.4443 136.5885 136.6433 136.9756 137.1984 137.5852 137.6410 138.0534 138.1798 138.2587 138.4347 138.4876 138.5827 138.9214 139.1335 139.2777 139.6749 139.8127 140.0047 140.2322 140.6563 141.0484 141.2302 141.3783 141.5440 141.8095 141.9746 142.3787 142.7011 143.0489 143.1016 143.4585 143.6399 143.7588 143.9142 144.0695 144.2943 144.3258 144.3783 144.6362 144.6746 144.7823 145.2612 145.5799 146.2478 146.4849 146.6958 146.9816 147.1520 147.4669 147.5370 147.6935 148.1934 148.2203 148.2658 148.3966 148.4594 148.5891 148.7216 149.1315 149.2257 149.4390 149.5634 149.7296 149.8413 150.1164 150.1980 150.4277 150.5882 150.8401 151.0142 151.2859 151.7896 151.9490 152.0999 152.5016 152.6890 153.0683 153.2876 153.5041 153.7223 153.9094 154.0471 154.3070 154.9570 155.1871 155.3336 155.6908 156.0296 156.2759 156.3681 156.5590 156.6494 156.8667 156.9321 157.1448 157.3492 157.5414 157.8614 157.8755 158.1347 158.3341 158.5934 158.8790 159.2987 159.5293 160.1138 161.2741 161.8648 162.2795 162.9067 163.2456 164.0032 164.3648 165.3219 168.1274 168.7287 169.5224 170.6584 171.2423 171.6727 174.1117 174.9672 177.1498 179.6382 180.3478 182.7980 185.6880 186.4225 186.5853 187.9523 188.8783 189.2701 189.5595 190.1776 190.2909 191.3925 192.2556 192.6427 192.8036 195.2735 196.2361 199.7506 201.4577 203.3740 206.1449 206.8623 207.3911 212.3986 230.2575 236.0069 241.2649 248.1886 249.0584 338.6950 618.1871 619.7368 620.5383 629.5879 630.2207 631.5579 632.6374 632.7914 634.2172 634.3179 635.1849 635.4337 636.7920 637.3206 637.5597 638.7850 639.6236 639.8862 642.7594 643.2653 645.5569 646.5213 654.0662 655.7508 658.0076 1213.6332 1215.2447 1564.9797 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C 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 0.475204 -0.218455 -0.325188 -0.325677 -0.269824 -0.146013 -0.190592 -0.413978 -0.448644 -0.083068 -0.095567 -0.124358 0.042495 -0.292850 -0.262746 0.358494 -0.240957 -0.195211 0.177694 -0.216109 0.277360 0.063657 -0.272971 0.294350 -0.182059 -0.252248 -0.160447 -0.119914 -0.189308 0.080429 0.094364 0.080011 0.090199 0.100637 0.100459 0.101034 0.109538 0.105147 0.108437 0.082325 0.097600 0.139079 0.138915 0.132557 0.136368 0.135446 0.143081 0.149375 0.092782 0.091308 0.086841 0.088544 0.087438 0.151002 0.143319 0.157911 0.156123 0.156660 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 Si F O O C C C C 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 13.5248 9.2185 8.3252 8.3257 6.2698 6.1460 6.1906 6.4140 6.4486 6.0831 6.0956 6.1244 5.9575 6.2928 6.2627 5.6415 6.2410 6.1952 5.8223 6.2161 5.7226 5.9363 6.2730 5.7057 6.1821 6.2522 6.1604 6.1199 6.1893 0.9196 0.9056 0.9200 0.9098 0.8994 0.8995 0.8990 0.8905 0.8949 0.8916 0.9177 0.9024 0.8609 0.8611 0.8674 0.8636 0.8646 0.8569 0.8506 0.9072 0.9087 0.9132 0.9115 0.9126 0.8490 0.8567 0.8421 0.8439 0.8433 14.0000 9.0000 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 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 0.4752 -0.2185 -0.3252 -0.3257 -0.2698 -0.1460 -0.1906 -0.4140 -0.4486 -0.0831 -0.0956 -0.1244 0.0425 -0.2928 -0.2627 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1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 32 6 10 6 11 7 33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.029161183 -1510.100763607243 -24.52091 23.48845 -1.03246 16.01407 -14.78651 1.22756 11.34245 -11.64435 -0.30190 1.63218 4.14868