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:-3.5361,1.7982,.4362;1.4342,-5.3888,.2859;2.2137,3.6549,.0026;2.1165,-2.8884,-.3859;-3.7331,.3017,-.7012;-2.7836,-.8389,-.3345;-1.7541,2.3956,.2682;-3.839,1.317,2.2317;-4.7414,3.157,-.0612;-2.5593,-1.8512,-1.462;-1.0945,3.0604,1.3091;-1.016,2.171,-.893;-1.4992,-2.8446,-1.0791;.2207,3.4746,1.1987;.3085,2.5704,-1.0274;.9375,3.2294,.0257;-.1773,-2.4172,-.9727;-1.8035,-4.1599,-.7476;.8118,-3.2643,-.5025;-.8154,-5.0297,-.3044;.4763,-4.5699,-.17;3.0011,3.4036,-1.1541;4.3861,3.9471,-.9078;2.4308,-1.6969,.2124;1.6635,-1.133,1.2252;3.6028,-1.0831,-.2098;2.0776,.0586,1.8048;4.0107,.0995,.3902;3.2501,.6793,1.3968;-4.7719,-.0437,-.6911;-3.5473,.6302,-1.7306;-3.1567,-1.3622,.5506;-1.8067,-.437,-.0482;-3.1053,.5924,2.5909;-3.7946,2.1813,2.898;-4.828,.8695,2.3564;-5.7783,2.8294,.0453;-4.6164,4.0478,.5585;-4.6001,3.462,-1.1003;-3.4937,-2.3649,-1.7007;-2.2556,-1.3132,-2.3649;-1.6119,3.2611,2.241;-1.4687,1.6593,-1.7352;.7066,3.9845,2.0222;.827,2.3576,-1.9526;.0804,-1.3982,-1.2407;-2.8231,-4.5154,-.8291;-1.0505,-6.0543,-.0456;2.5538,3.8889,-2.0284;3.0434,2.3286,-1.3582;4.3709,5.0243,-.7377;4.8626,3.4689,-.051;5.0079,3.7574,-1.783;.7534,-1.6081,1.5687;4.1928,-1.5325,-.9989;1.4764,.4977,2.5905;4.9279,.5712,.061;3.5681,1.6032,1.8612; 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 2917.8997615514 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 6.269e-06 Time for diagonalization 1.104 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.917 sec Total time needed 2.037 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:-3.5361,1.7982,.4362;1.4342,-5.3888,.2859;2.2137,3.6549,.0026;2.1165,-2.8884,-.3859;-3.7331,.3017,-.7012;-2.7836,-.8389,-.3345;-1.7541,2.3956,.2682;-3.839,1.317,2.2317;-4.7414,3.157,-.0612;-2.5593,-1.8512,-1.462;-1.0945,3.0604,1.3091;-1.016,2.171,-.893;-1.4992,-2.8446,-1.0791;.2207,3.4746,1.1987;.3085,2.5704,-1.0274;.9375,3.2294,.0257;-.1773,-2.4172,-.9727;-1.8035,-4.1599,-.7476;.8118,-3.2643,-.5025;-.8154,-5.0297,-.3044;.4763,-4.5699,-.17;3.0011,3.4036,-1.1541;4.3861,3.9471,-.9078;2.4308,-1.6969,.2124;1.6635,-1.133,1.2252;3.6028,-1.0831,-.2098;2.0776,.0586,1.8048;4.0107,.0995,.3902;3.2501,.6793,1.3968;-4.7719,-.0437,-.6911;-3.5473,.6302,-1.7306;-3.1567,-1.3622,.5506;-1.8067,-.437,-.0482;-3.1053,.5924,2.5909;-3.7946,2.1813,2.898;-4.828,.8695,2.3564;-5.7783,2.8294,.0453;-4.6164,4.0478,.5585;-4.6001,3.462,-1.1003;-3.4937,-2.3649,-1.7007;-2.2556,-1.3132,-2.3649;-1.6119,3.2611,2.241;-1.4687,1.6593,-1.7352;.7066,3.9845,2.0222;.827,2.3576,-1.9526;.0804,-1.3982,-1.2407;-2.8231,-4.5154,-.8291;-1.0505,-6.0543,-.0456;2.5538,3.8889,-2.0284;3.0434,2.3286,-1.3582;4.3709,5.0243,-.7377;4.8626,3.4689,-.051;5.0079,3.7574,-1.783;.7534,-1.6081,1.5687;4.1928,-1.5325,-.9989;1.4764,.4977,2.5905;4.9279,.5712,.061;3.5681,1.6032,1.8612; 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:-3.5361,1.7982,.4362;1.4342,-5.3888,.2859;2.2137,3.6549,.0026;2.1165,-2.8884,-.3859;-3.7331,.3017,-.7012;-2.7836,-.8389,-.3345;-1.7541,2.3956,.2682;-3.839,1.317,2.2317;-4.7414,3.157,-.0612;-2.5593,-1.8512,-1.462;-1.0945,3.0604,1.3091;-1.016,2.171,-.893;-1.4992,-2.8446,-1.0791;.2207,3.4746,1.1987;.3085,2.5704,-1.0274;.9375,3.2294,.0257;-.1773,-2.4172,-.9727;-1.8035,-4.1599,-.7476;.8118,-3.2643,-.5025;-.8154,-5.0297,-.3044;.4763,-4.5699,-.17;3.0011,3.4036,-1.1541;4.3861,3.9471,-.9078;2.4308,-1.6969,.2124;1.6635,-1.133,1.2252;3.6028,-1.0831,-.2098;2.0776,.0586,1.8048;4.0107,.0995,.3902;3.2501,.6793,1.3968;-4.7719,-.0437,-.6911;-3.5473,.6302,-1.7306;-3.1567,-1.3622,.5506;-1.8067,-.437,-.0482;-3.1053,.5924,2.5909;-3.7946,2.1813,2.898;-4.828,.8695,2.3564;-5.7783,2.8294,.0453;-4.6164,4.0478,.5585;-4.6001,3.462,-1.1003;-3.4937,-2.3649,-1.7007;-2.2556,-1.3132,-2.3649;-1.6119,3.2611,2.241;-1.4687,1.6593,-1.7352;.7066,3.9845,2.0222;.827,2.3576,-1.9526;.0804,-1.3982,-1.2407;-2.8231,-4.5154,-.8291;-1.0505,-6.0543,-.0456;2.5538,3.8889,-2.0284;3.0434,2.3286,-1.3582;4.3709,5.0243,-.7377;4.8626,3.4689,-.051;5.0079,3.7574,-1.783;.7534,-1.6081,1.5687;4.1928,-1.5325,-.9989;1.4764,.4977,2.5905;4.9279,.5712,.061;3.5681,1.6032,1.8612; 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 3382 GEPOL Volume 2926.7531 GEPOL Surface-area 1650.0681 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1510.07090490 2917.89976155 -4427.97066645 -7865.84887324 3437.87820679 -0.02394913 -3013.97475246 1503.90384756 2.00410070 108.999996777680 108.999996777680 217.999993555359 -135.228908954557 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 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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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29.5458 29.6098 29.7647 29.8363 29.8958 30.1632 30.2390 30.3000 30.3568 30.4343 30.5960 30.6701 30.8770 30.9316 31.0649 31.2308 31.4374 31.4686 31.6025 31.7079 31.7855 31.9618 32.0334 32.0897 32.3427 32.4464 32.6067 32.6561 32.7679 32.9751 33.1951 33.2794 33.3233 33.3950 33.4499 33.4750 33.5959 33.7820 33.8732 33.9653 34.0985 34.2598 34.3235 34.4691 34.6260 34.6850 34.8958 34.9484 35.0214 35.1794 35.3053 35.4568 35.5580 35.6266 35.7580 35.7662 35.9081 36.0687 36.1955 36.3917 36.4749 36.6040 36.7078 36.8670 37.0271 37.1182 37.2289 37.4036 37.5294 37.5687 37.6960 37.8943 37.9485 38.0527 38.0853 38.2579 38.3349 38.4079 38.5156 38.5608 38.7450 38.7733 38.7945 39.0308 39.0421 39.2006 39.2532 39.3277 39.4761 39.5583 39.6274 39.7008 39.7406 39.9642 40.0894 40.2235 40.3621 40.4804 40.6564 40.7571 40.8176 40.9498 41.1623 41.2517 41.4020 41.4599 41.5449 41.6972 41.7375 41.8337 41.9612 42.1154 42.1980 42.2243 42.3374 42.4856 42.5874 42.7064 42.8479 43.0314 43.1077 43.2313 43.2836 43.3966 43.5365 43.6521 43.7664 43.9387 43.9867 44.1046 44.1891 44.3172 44.4460 44.4792 44.6741 44.7714 44.8656 44.9667 45.1205 45.1598 45.2486 45.3945 45.4267 45.5124 45.6978 45.7967 45.9843 46.0518 46.1522 46.2537 46.3616 46.4556 46.5085 46.8368 46.9427 47.0423 47.1595 47.2047 47.3873 47.5853 47.7849 47.8679 48.1794 48.2318 48.2990 48.3948 48.5277 48.6474 48.7762 48.9599 49.1050 49.1716 49.3144 49.4192 49.6316 49.9085 49.9481 50.0524 50.1321 50.3584 50.6178 50.7905 50.8890 50.9448 51.3418 51.5363 51.7157 51.7991 51.8809 52.0997 52.1904 52.5027 52.7118 52.8795 53.0211 53.0727 53.1352 53.4207 53.5239 53.7103 53.8062 54.1747 54.6157 54.6682 55.0566 55.1843 55.2969 55.6443 55.9335 56.1197 56.3885 56.4630 56.6202 56.9538 57.1525 57.2376 57.5105 57.5556 57.8071 57.8785 58.0157 58.2132 58.3102 58.6139 58.7488 58.8604 59.1105 59.3217 59.5119 59.6648 59.9109 60.0990 60.2057 60.4456 60.7678 60.8814 61.3664 61.4846 61.7445 61.8034 62.0939 62.2967 62.5575 62.6294 62.9243 63.2005 63.4729 63.6747 63.8923 63.9502 64.0592 64.2596 64.4941 64.5463 65.0111 65.1157 65.2313 65.4573 65.7919 65.8356 66.3416 66.6144 66.9635 67.0837 67.4317 67.4596 67.6983 67.9151 67.9894 68.2107 68.2614 68.4087 68.6512 68.7719 69.2010 69.2613 69.4658 70.0012 70.1623 70.4320 70.5456 70.9070 71.3772 71.5715 71.9220 72.1628 72.4708 72.5849 72.7495 73.0109 73.0468 73.0993 73.2973 73.5182 73.6996 73.8244 73.9456 74.2410 74.3366 74.8291 74.9090 75.1310 75.1982 75.4239 75.4473 75.7073 75.9892 76.0482 76.1003 76.4523 76.4758 76.8149 76.9753 77.0540 77.2892 77.3211 77.6266 77.6417 77.7976 77.8859 78.0022 78.1219 78.1576 78.2938 78.6350 78.7302 78.8584 79.0071 79.0807 79.1315 79.2866 79.3685 79.3926 79.4958 79.5687 79.7123 79.8292 79.8852 79.9842 80.0312 80.1145 80.2538 80.3482 80.4059 80.4992 80.5994 80.6894 80.9764 81.0055 81.1293 81.3985 81.6414 81.7485 81.8368 81.8981 82.0908 82.1453 82.1911 82.3675 82.5564 82.7162 82.7596 82.9360 82.9764 83.1076 83.2158 83.3219 83.4722 83.6277 83.7670 83.9070 83.9736 84.0496 84.1164 84.2822 84.4271 84.5824 84.6379 84.7435 84.8691 84.9788 85.0838 85.1960 85.3649 85.4491 85.5948 85.6142 85.7740 85.8161 85.9960 86.0522 86.0929 86.2699 86.4249 86.4339 86.5281 86.6188 86.7112 86.8184 86.9303 87.0416 87.1528 87.2831 87.3773 87.4587 87.6367 87.7171 87.8033 87.9003 88.0512 88.1189 88.1776 88.2234 88.4687 88.5196 88.6486 88.8132 88.9261 89.0517 89.1560 89.3006 89.3691 89.4441 89.5946 89.7012 89.8257 89.8698 89.9012 90.0007 90.1939 90.3053 90.3850 90.4436 90.6092 90.6506 90.8272 90.8915 90.9935 91.1112 91.2466 91.3409 91.5132 91.5657 91.8005 91.8631 92.0110 92.1809 92.3096 92.4361 92.4640 92.5587 92.7255 92.8366 92.9344 92.9982 93.2499 93.3671 93.3900 93.4277 93.5977 93.6537 93.7460 93.8745 93.9468 94.0254 94.0683 94.2738 94.3582 94.3864 94.5754 94.7346 94.8064 94.9490 95.0252 95.2008 95.3284 95.3979 95.5534 95.7862 95.8119 95.9044 96.0054 96.1845 96.3403 96.4312 96.5434 96.5793 96.6355 96.8579 96.9222 96.9747 97.1939 97.3366 97.4725 97.5248 97.7915 97.8718 97.9704 98.1780 98.2017 98.3042 98.4932 98.5554 98.7080 98.8133 98.9383 98.9945 99.0793 99.3034 99.4052 99.5284 99.5524 99.6910 99.7972 99.8671 99.9602 100.1267 100.2323 100.3654 100.5501 100.6319 100.6635 100.9480 101.0949 101.1441 101.2518 101.4689 101.6530 101.7729 101.9005 102.0934 102.2641 102.5137 102.5516 102.8305 102.9747 103.0131 103.4062 103.4369 103.4720 103.8353 103.9476 103.9968 104.1013 104.2797 104.3804 104.4773 104.5952 104.7931 104.9719 105.1063 105.2379 105.4992 105.5308 105.5769 105.6415 105.8012 105.9118 106.0834 106.2461 106.3874 106.4757 106.6408 106.6962 106.9041 106.9768 107.0793 107.1581 107.3604 107.4304 107.6711 107.7283 107.8158 107.9429 108.0869 108.1159 108.2736 108.4558 108.6296 108.8437 108.9428 109.0235 109.1570 109.4038 109.4595 109.7029 109.7553 109.8741 109.9453 109.9919 110.0591 110.1729 110.3446 110.6335 110.7581 110.8084 111.1543 111.1703 111.3735 111.4709 111.6582 111.7847 111.8540 112.0408 112.1631 112.2815 112.4210 112.4989 112.8054 112.9068 113.0320 113.1853 113.3171 113.4501 113.7093 113.7375 113.9108 113.9774 114.0784 114.2577 114.3610 114.4083 114.4981 114.6323 114.6823 114.8548 114.8784 115.0138 115.0972 115.3285 115.4026 115.6542 115.7236 115.7918 115.8683 115.9123 116.0513 116.3016 116.5180 116.5524 116.7461 116.8012 117.0244 117.1197 117.2581 117.4322 117.5310 117.8168 118.0827 118.1501 118.1830 118.2101 118.4111 118.5025 118.6356 118.7029 118.7369 118.8313 118.8660 118.9478 119.1311 119.2388 119.3084 119.3494 119.5210 119.5873 119.6673 119.9079 119.9729 120.0283 120.2572 120.3444 120.4705 120.6586 120.7820 120.9571 121.1504 121.2923 121.4024 121.5885 121.7065 121.8223 121.9955 122.1934 122.2057 122.3459 122.5089 122.6750 122.8347 123.1382 123.3699 123.4803 123.7736 123.8497 124.0706 124.3565 124.9148 124.9353 125.2680 125.6415 125.9215 126.1275 126.2232 126.4773 126.7248 126.8516 127.0127 127.0721 127.2303 127.3710 127.4031 127.5006 127.6846 127.9454 128.1730 128.3628 128.4090 128.5977 128.8298 129.1329 129.3739 129.4537 129.6590 130.0241 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153.2089 153.6394 154.0788 154.1148 154.2078 154.9883 155.1877 155.4169 155.6932 156.1313 156.3159 156.5080 156.6239 156.7808 156.8604 156.9761 157.0787 157.2392 157.3863 157.6474 157.9276 157.9467 158.1198 158.3815 158.5521 159.2157 159.2816 159.8289 160.7663 161.3892 161.8237 161.9846 162.3072 163.2038 163.6746 164.5170 164.5379 168.8574 168.9359 169.5695 170.1570 171.7801 172.7708 173.9603 174.2582 176.6053 179.8373 180.4059 182.5302 185.9606 186.2488 187.2364 188.2272 188.8545 189.4741 189.7540 190.2480 190.7090 191.1825 192.0792 192.8005 192.8335 195.4479 196.0341 200.0903 201.8159 203.5053 205.9653 206.4814 207.9996 212.5985 229.8960 235.8885 241.1371 247.9878 248.8985 338.1994 617.6879 619.6606 622.1359 629.5394 630.0664 631.8192 632.4637 632.9392 634.3388 634.4257 635.1897 635.7442 636.7356 637.3795 637.8470 639.1276 640.1227 640.5738 642.3724 643.2647 644.6439 646.7148 654.0397 655.5312 658.2880 1214.7156 1215.0036 1563.1216 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 0.486501 -0.217366 -0.322045 -0.331899 -0.274763 -0.147658 -0.151971 -0.440438 -0.417978 -0.054159 -0.089837 -0.152850 0.022505 -0.296998 -0.240529 0.327369 -0.225542 -0.200947 0.206189 -0.163637 0.181881 0.018360 -0.270736 0.307531 -0.197686 -0.238115 -0.163828 -0.152057 -0.158796 0.095148 0.078129 0.100090 0.064272 0.108493 0.105746 0.110476 0.100925 0.099452 0.100442 0.083610 0.087743 0.133507 0.139100 0.130687 0.134881 0.144387 0.140327 0.147191 0.116704 0.099159 0.093125 0.083234 0.091962 0.153633 0.145448 0.157588 0.158911 0.155130 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 13.5135 9.2174 8.3220 8.3319 6.2748 6.1477 6.1520 6.4404 6.4180 6.0542 6.0898 6.1529 5.9775 6.2970 6.2405 5.6726 6.2255 6.2009 5.7938 6.1636 5.8181 5.9816 6.2707 5.6925 6.1977 6.2381 6.1638 6.1521 6.1588 0.9049 0.9219 0.8999 0.9357 0.8915 0.8943 0.8895 0.8991 0.9005 0.8996 0.9164 0.9123 0.8665 0.8609 0.8693 0.8651 0.8556 0.8597 0.8528 0.8833 0.9008 0.9069 0.9168 0.9080 0.8464 0.8546 0.8424 0.8411 0.8449 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 0.4865 -0.2174 -0.3220 -0.3319 -0.2748 -0.1477 -0.1520 -0.4404 -0.4180 -0.0542 -0.0898 -0.1529 0.0225 -0.2970 -0.2405 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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 -0.032506623 -1510.103411522809 -16.20382 15.40474 -0.79908 29.73885 -28.93718 0.80168 -1.59810 0.88465 -0.71345 1.33800 3.40091