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:-3.4667,1.2105,.6391;1.5099,-1.4666,-2.9978;2.3658,2.5257,-.3482;2.1116,-1.7581,-.4479;-3.7029,-.6153,.2228;-3.0088,-1.5752,1.1951;-1.663,1.6443,.3002;-3.8468,1.5378,2.452;-4.5798,2.2484,-.4711;-2.5779,-2.9037,.5531;-.8956,2.4098,1.1854;-1.0288,1.2219,-.8691;-1.4703,-2.6691,-.4337;.4293,2.7166,.9311;.301,1.516,-1.147;1.0486,2.2497,-.2291;-.1824,-2.4205,.0405;-1.7134,-2.5715,-1.7986;.8249,-2.0096,-.8165;-.7055,-2.1862,-2.6741;.5401,-1.8893,-2.1726;3.1177,1.968,-1.422;3.0274,2.7914,-2.6883;2.4482,-1.2282,.7715;1.6024,-.4385,1.539;3.7506,-1.4775,1.1888;2.0714,.0903,2.7343;4.2058,-.9352,2.3804;3.3678,-.1518,3.1633;-4.7692,-.853,.1604;-3.3211,-.7523,-.7946;-3.6769,-1.7837,2.0337;-2.1177,-1.1153,1.6374;-3.1925,.9663,3.1133;-3.7352,2.5923,2.7117;-4.875,1.2556,2.688;-4.3503,2.0815,-1.5257;-5.6332,2.0015,-.3231;-4.4614,3.316,-.2766;-2.2426,-3.5888,1.3355;-3.4333,-3.3713,.0603;-1.3324,2.7734,2.1085;-1.5729,.6363,-1.6027;1.0039,3.2917,1.647;.733,1.1523,-2.0693;.0181,-2.5283,1.0994;-2.7018,-2.7791,-2.1879;-.8935,-2.0957,-3.7361;2.8259,.9291,-1.6006;4.1477,1.9508,-1.0654;3.3655,3.8135,-2.5163;3.673,2.3518,-3.4493;2.0164,2.829,-3.0942;.59,-.2223,1.2268;4.4034,-2.0884,.5781;1.4072,.7052,3.3277;5.2219,-1.1305,2.6971;3.7222,.267,4.0955; 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 3078.9234119170 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 5.114e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.463 sec Total time needed 0.854 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:-3.4667,1.2105,.6391;1.5099,-1.4666,-2.9978;2.3658,2.5257,-.3482;2.1116,-1.7581,-.4479;-3.7029,-.6153,.2228;-3.0088,-1.5752,1.1951;-1.663,1.6443,.3002;-3.8468,1.5378,2.452;-4.5798,2.2484,-.4711;-2.5779,-2.9037,.5531;-.8956,2.4098,1.1854;-1.0288,1.2219,-.8691;-1.4703,-2.6691,-.4337;.4293,2.7166,.9311;.301,1.516,-1.147;1.0486,2.2497,-.2291;-.1824,-2.4205,.0405;-1.7134,-2.5715,-1.7986;.8249,-2.0096,-.8165;-.7055,-2.1862,-2.6741;.5401,-1.8893,-2.1726;3.1177,1.968,-1.422;3.0274,2.7914,-2.6883;2.4482,-1.2282,.7715;1.6024,-.4385,1.539;3.7506,-1.4775,1.1888;2.0714,.0903,2.7343;4.2058,-.9352,2.3804;3.3678,-.1518,3.1633;-4.7692,-.853,.1604;-3.3211,-.7523,-.7946;-3.6769,-1.7837,2.0337;-2.1177,-1.1153,1.6374;-3.1925,.9663,3.1133;-3.7352,2.5923,2.7116;-4.875,1.2556,2.688;-4.3503,2.0815,-1.5257;-5.6332,2.0015,-.3231;-4.4614,3.316,-.2766;-2.2426,-3.5888,1.3355;-3.4333,-3.3713,.0603;-1.3324,2.7734,2.1085;-1.5729,.6363,-1.6027;1.0039,3.2917,1.647;.733,1.1523,-2.0693;.0181,-2.5283,1.0994;-2.7018,-2.7791,-2.1879;-.8935,-2.0957,-3.7361;2.8259,.9291,-1.6006;4.1477,1.9508,-1.0654;3.3655,3.8135,-2.5163;3.673,2.3518,-3.4493;2.0164,2.829,-3.0942;.59,-.2223,1.2268;4.4034,-2.0884,.5781;1.4072,.7052,3.3277;5.2219,-1.1305,2.6971;3.7222,.267,4.0955; 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" 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:-3.4667,1.2105,.6391;1.5099,-1.4666,-2.9978;2.3658,2.5257,-.3482;2.1116,-1.7581,-.4479;-3.7029,-.6153,.2228;-3.0088,-1.5752,1.1951;-1.663,1.6443,.3002;-3.8468,1.5378,2.452;-4.5798,2.2484,-.4711;-2.5779,-2.9037,.5531;-.8956,2.4098,1.1854;-1.0288,1.2219,-.8691;-1.4703,-2.6691,-.4337;.4293,2.7166,.9311;.301,1.516,-1.147;1.0486,2.2497,-.2291;-.1824,-2.4205,.0405;-1.7134,-2.5715,-1.7986;.8249,-2.0096,-.8165;-.7055,-2.1862,-2.6741;.5401,-1.8893,-2.1726;3.1177,1.968,-1.422;3.0274,2.7914,-2.6883;2.4482,-1.2282,.7715;1.6024,-.4385,1.539;3.7506,-1.4775,1.1888;2.0714,.0903,2.7343;4.2058,-.9352,2.3804;3.3678,-.1518,3.1633;-4.7692,-.853,.1604;-3.3211,-.7523,-.7946;-3.6769,-1.7837,2.0337;-2.1177,-1.1153,1.6374;-3.1925,.9663,3.1133;-3.7352,2.5923,2.7117;-4.875,1.2556,2.688;-4.3503,2.0815,-1.5257;-5.6332,2.0015,-.3231;-4.4614,3.316,-.2766;-2.2426,-3.5888,1.3355;-3.4333,-3.3713,.0603;-1.3324,2.7734,2.1085;-1.5729,.6363,-1.6027;1.0039,3.2917,1.647;.733,1.1523,-2.0693;.0181,-2.5283,1.0994;-2.7018,-2.7791,-2.1879;-.8935,-2.0957,-3.7361;2.8259,.9291,-1.6006;4.1477,1.9508,-1.0654;3.3655,3.8135,-2.5163;3.673,2.3518,-3.4493;2.0164,2.829,-3.0942;.59,-.2223,1.2268;4.4034,-2.0884,.5781;1.4072,.7052,3.3277;5.2219,-1.1305,2.6971;3.7222,.267,4.0955; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Si F O C H 2.4700 1.7300 1.5200 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 3360 GEPOL Volume 2919.8510 GEPOL Surface-area 1600.0502 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1510.05033825 3078.92341192 -4588.97375016 -8188.41274622 3599.43899606 -0.02505675 -3013.96078245 1503.91044420 2.00408262 108.999861338405 108.999861338405 217.999722676810 -135.239383152317 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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113.5723 113.6646 113.7913 114.0029 114.1672 114.2394 114.4793 114.5496 114.7066 114.9164 115.0010 115.0780 115.2113 115.3113 115.3827 115.5290 115.6391 115.8441 115.9746 116.0233 116.1880 116.2417 116.4723 116.4995 116.5369 116.6481 116.8797 117.0089 117.1150 117.2477 117.4043 117.5983 117.6662 117.7299 117.9267 118.0710 118.1309 118.3003 118.4306 118.5361 118.6190 118.7166 118.7982 118.8860 118.9870 119.0629 119.1058 119.1665 119.3590 119.5125 119.5458 119.7039 119.8193 119.9303 120.1740 120.3523 120.4080 120.4796 120.5581 120.7170 120.7646 120.9084 121.1547 121.3639 121.5314 121.7823 121.9188 121.9871 122.0390 122.1323 122.2119 122.3954 122.5016 122.8117 123.2094 123.3389 123.4194 123.5082 123.5968 123.9720 124.2525 124.6923 124.8160 125.0583 125.3594 125.5341 125.5925 126.0361 126.1926 126.4497 126.5167 126.6861 126.9822 126.9879 127.1610 127.2422 127.5117 127.6671 127.6905 127.7466 127.9045 128.1430 128.2999 128.4819 128.6803 128.8366 128.9873 129.3027 129.5493 129.6002 129.7440 129.9202 130.2445 130.3687 130.6181 130.6822 131.0992 131.2649 131.4492 131.6645 131.8462 131.9098 132.1021 132.2149 132.2578 132.3892 132.5973 132.7583 132.8613 133.1915 133.2795 133.6719 133.8104 134.4876 134.5408 134.6437 134.8717 135.0959 135.3311 135.4675 135.7741 135.8535 136.0702 136.1539 136.5006 136.7398 136.8845 137.0949 137.3942 137.6637 137.8517 138.0574 138.2012 138.5495 138.6608 138.9505 139.1590 139.2770 139.5203 139.6597 139.7087 140.0341 140.2786 140.4136 140.7032 140.8463 141.3655 141.6534 141.6902 141.9884 142.1226 142.3650 142.7262 143.0019 143.1793 143.4260 143.6205 143.6514 143.8249 144.1461 144.2641 144.2773 144.3716 144.5009 144.8858 144.9731 145.2716 145.5050 146.0560 146.2912 146.6539 147.1618 147.2838 147.4966 147.7728 147.8718 148.1673 148.2548 148.4333 148.5843 148.6907 149.1880 149.2706 149.3211 149.5578 149.6428 149.7265 149.7968 150.0651 150.2545 150.4079 150.6866 150.7962 150.9077 151.1093 151.2461 151.3364 151.8963 152.0682 152.1521 152.4754 152.6990 152.8982 153.5599 153.5991 153.8093 153.9366 154.1548 154.5090 154.7200 155.6044 155.8584 156.1048 156.3316 156.4429 156.5851 156.8869 156.9208 157.0951 157.2431 157.3279 157.6294 157.7285 157.9279 158.3628 158.6247 158.8270 159.2006 159.4049 159.6530 160.0194 160.8976 161.2724 161.6694 161.8522 162.4897 163.0043 163.5394 164.8378 165.3257 168.0521 168.9991 169.5560 169.8480 171.7848 172.2009 174.1683 174.5983 176.6357 180.7844 181.0722 182.9324 186.5874 186.9834 187.7044 187.9623 188.5320 189.2863 189.5353 190.0661 190.5259 191.5539 192.5021 192.7741 194.2747 194.5385 196.0003 200.1313 202.2959 203.1428 206.1918 207.3373 208.1556 212.5683 230.0901 235.9779 241.5524 248.3196 249.0071 338.7955 619.0880 622.0060 625.4364 630.3948 631.0958 631.9850 632.7927 633.5032 634.8179 634.9681 635.4544 635.7434 637.3066 637.6461 637.9649 638.9256 640.0354 640.1630 643.0011 643.7347 646.1272 646.5585 654.2670 655.7684 658.5039 1213.9799 1216.9006 1565.2282 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 0.470444 -0.223449 -0.353388 -0.335204 -0.279199 -0.133250 -0.169783 -0.445999 -0.424044 -0.083673 -0.029757 -0.212386 0.061781 -0.373089 -0.199978 0.379539 -0.253485 -0.258558 0.267589 -0.113495 0.127716 0.077075 -0.270713 0.323524 -0.170265 -0.252960 -0.172519 -0.130958 -0.180503 0.097495 0.080414 0.094522 0.069100 0.109289 0.106591 0.111437 0.101274 0.102062 0.101139 0.094149 0.083306 0.140984 0.144430 0.130763 0.141365 0.155534 0.147791 0.149115 0.061236 0.109256 0.090489 0.095056 0.090294 0.129503 0.143582 0.157540 0.160688 0.160581 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 13.5296 9.2234 8.3534 8.3352 6.2792 6.1332 6.1698 6.4460 6.4240 6.0837 6.0298 6.2124 5.9382 6.3731 6.2000 5.6205 6.2535 6.2586 5.7324 6.1135 5.8723 5.9229 6.2707 5.6765 6.1703 6.2530 6.1725 6.1310 6.1805 0.9025 0.9196 0.9055 0.9309 0.8907 0.8934 0.8886 0.8987 0.8979 0.8989 0.9059 0.9167 0.8590 0.8556 0.8692 0.8586 0.8445 0.8522 0.8509 0.9388 0.8907 0.9095 0.9049 0.9097 0.8705 0.8564 0.8425 0.8393 0.8394 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 0.4704 -0.2234 -0.3534 -0.3352 -0.2792 -0.1332 -0.1698 -0.4460 -0.4240 -0.0837 -0.0298 -0.2124 0.0618 -0.3731 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1.0078 1.0080 0.9854 0.9841 1.0173 1.0070 0.9998 1.0008 0.9974 1.0127 0.9939 1.0056 1.0077 1.0015 0.9972 1.0105 0.9939 0.9876 0.9893 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9447 1.0244 0.9725 0.9631 1.0197 1.0622 0.8805 0.9768 0.9187 0.9109 0.9786 0.9889 0.9227 0.9936 1.0132 1.2744 1.3251 0.9713 0.9748 0.9727 0.9749 0.9726 0.9752 0.9103 1.0094 1.0112 1.4609 0.9942 1.3836 0.9794 1.3537 1.3304 1.2862 1.0237 1.2710 0.9938 1.3556 0.9815 1.3893 1.0049 1.3158 1.4476 0.9954 0.9588 0.9830 0.9791 0.9918 0.9861 0.9895 1.2980 1.3748 1.3889 0.9908 1.4399 0.9933 1.4400 0.9753 1.3999 0.9817 0.9851 0 4 0 6 0 7 0 8 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 -0.037864041 -1510.088202286183 -19.12723 18.20155 -0.92568 11.44639 -11.90705 -0.46066 8.50040 -8.17929 0.32111 1.08268 2.75196