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 S O O O N N 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 H H 1 2 2 2 3 3 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 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-.5173,2.6284,-.0578;.9655,-2.3149,-.0108;.9483,.4171,.923;2.4204,.2341,-.7674;-1.9507,2.013,-.5876;.7781,1.7992,-.8414;1.3644,-3.7001,-.2526;1.8333,-4.2183,1.1247;2.0876,-2.9477,1.8762;1.5292,-1.9143,1.1382;2.5089,-3.6649,-1.2508;.1606,-4.4403,-.7927;2.6902,-2.6943,3.093;1.563,-.6108,1.6021;2.7269,-1.3843,3.5646;2.1697,-.3511,2.8225;-2.4777,.7851,-.0064;-2.4257,2.3619,-1.9239;-2.117,-.4948,-.7505;-2.5983,3.857,-2.1377;-2.7803,-1.7334,-.1541;-3.5899,4.5016,-1.1783;1.4574,.7702,-.272;-2.4356,-1.9896,1.3074;-3.8317,5.9717,-1.4853;1.2532,2.2609,-2.1386;2.7158,-4.8533,1.0346;1.0563,-4.811,1.6169;3.3695,-3.1235,-.8524;2.2057,-3.1846,-2.1822;2.8352,-4.6786,-1.4868;.4171,-5.4861,-.9657;-.1749,-4.0208,-1.7425;-.6709,-4.4149,-.0867;3.1212,-3.4992,3.6751;3.1957,-1.1628,4.5141;2.1986,.6666,3.1915;-3.5686,.8822,.0323;-2.1328,.7379,1.0269;-3.3979,1.8773,-2.0487;-1.7753,1.9444,-2.7011;-2.4184,-.4061,-1.7981;-1.0341,-.6296,-.7529;-1.6313,4.3637,-2.0684;-2.9389,3.9985,-3.168;-2.4865,-2.6013,-.75;-3.8666,-1.6513,-.2604;-4.5397,3.959,-1.2231;-3.2302,4.3997,-.1515;-1.3574,-1.9833,1.4724;-2.8115,-2.9602,1.6341;-2.87,-1.2407,1.9706;-2.9073,6.5496,-1.4229;-4.5408,6.414,-.7836;-4.2366,6.1091,-2.4901;.7114,3.1627,-2.4055;1.0845,1.5167,-2.9158;2.3147,2.5028,-2.1124; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2766.7335568261 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 5.020e-06 Time for diagonalization 0.558 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.837 sec 16 8 8 8 7 7 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 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-.5173,2.6284,-.0578;.9655,-2.3149,-.0108;.9483,.4171,.923;2.4204,.2341,-.7674;-1.9507,2.013,-.5876;.7781,1.7992,-.8414;1.3644,-3.7001,-.2526;1.8333,-4.2183,1.1247;2.0876,-2.9477,1.8762;1.5292,-1.9143,1.1382;2.5089,-3.6649,-1.2508;.1606,-4.4403,-.7927;2.6902,-2.6943,3.093;1.563,-.6108,1.6021;2.7269,-1.3843,3.5646;2.1697,-.3511,2.8225;-2.4777,.7851,-.0064;-2.4257,2.3619,-1.9239;-2.117,-.4948,-.7505;-2.5983,3.857,-2.1377;-2.7803,-1.7334,-.1541;-3.5899,4.5016,-1.1783;1.4574,.7702,-.272;-2.4356,-1.9896,1.3074;-3.8317,5.9717,-1.4853;1.2532,2.2609,-2.1386;2.7158,-4.8533,1.0346;1.0563,-4.811,1.6169;3.3695,-3.1235,-.8524;2.2057,-3.1846,-2.1822;2.8352,-4.6786,-1.4868;.4171,-5.4861,-.9657;-.1749,-4.0208,-1.7425;-.6709,-4.4149,-.0867;3.1212,-3.4992,3.6751;3.1957,-1.1628,4.5141;2.1986,.6666,3.1915;-3.5686,.8822,.0323;-2.1328,.7379,1.0269;-3.3979,1.8773,-2.0487;-1.7753,1.9444,-2.7011;-2.4184,-.4061,-1.7981;-1.0341,-.6296,-.7529;-1.6313,4.3637,-2.0684;-2.9389,3.9985,-3.168;-2.4865,-2.6013,-.75;-3.8666,-1.6513,-.2604;-4.5397,3.959,-1.2231;-3.2302,4.3997,-.1515;-1.3574,-1.9833,1.4724;-2.8115,-2.9602,1.6342;-2.87,-1.2407,1.9706;-2.9073,6.5496,-1.4229;-4.5408,6.414,-.7836;-4.2366,6.1091,-2.4901;.7114,3.1627,-2.4055;1.0845,1.5167,-2.9158;2.3147,2.5028,-2.1124; 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" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-.5173,2.6284,-.0578;.9655,-2.3149,-.0108;.9483,.4171,.923;2.4204,.2341,-.7674;-1.9507,2.013,-.5876;.7781,1.7992,-.8414;1.3644,-3.7001,-.2526;1.8333,-4.2183,1.1247;2.0876,-2.9477,1.8762;1.5292,-1.9143,1.1382;2.5089,-3.6649,-1.2508;.1606,-4.4403,-.7927;2.6902,-2.6943,3.093;1.563,-.6108,1.6021;2.7269,-1.3843,3.5646;2.1697,-.3511,2.8225;-2.4777,.7851,-.0064;-2.4257,2.3619,-1.9239;-2.117,-.4948,-.7505;-2.5983,3.857,-2.1377;-2.7803,-1.7334,-.1541;-3.5899,4.5016,-1.1783;1.4574,.7702,-.272;-2.4356,-1.9896,1.3074;-3.8317,5.9717,-1.4853;1.2532,2.2609,-2.1386;2.7158,-4.8533,1.0346;1.0563,-4.811,1.6169;3.3695,-3.1235,-.8524;2.2057,-3.1846,-2.1822;2.8352,-4.6786,-1.4868;.4171,-5.4861,-.9657;-.1749,-4.0208,-1.7425;-.6709,-4.4149,-.0867;3.1212,-3.4992,3.6751;3.1957,-1.1628,4.5141;2.1986,.6666,3.1915;-3.5686,.8822,.0323;-2.1328,.7379,1.0269;-3.3979,1.8773,-2.0487;-1.7753,1.9444,-2.7011;-2.4184,-.4061,-1.7981;-1.0341,-.6296,-.7529;-1.6313,4.3637,-2.0684;-2.9389,3.9985,-3.168;-2.4865,-2.6013,-.75;-3.8666,-1.6513,-.2604;-4.5397,3.959,-1.2231;-3.2302,4.3997,-.1515;-1.3574,-1.9833,1.4724;-2.8115,-2.9602,1.6341;-2.87,-1.2407,1.9706;-2.9073,6.5496,-1.4229;-4.5408,6.414,-.7836;-4.2366,6.1091,-2.4901;.7114,3.1627,-2.4055;1.0845,1.5167,-2.9158;2.3147,2.5028,-2.1124; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 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 3337 GEPOL Volume 2788.4754 GEPOL Surface-area 1575.2489 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1514.92534176 2766.73355683 -4281.65889858 -7572.87268097 3291.21378239 -0.02604535 -3024.03444049 1509.10909873 2.00385409 102.999985009299 102.999985009299 205.999970018599 -129.019288379341 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 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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 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 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133.4954 133.6350 133.7177 133.9823 133.9984 134.2966 134.3643 134.9677 135.0441 135.1575 135.4844 135.7500 136.0962 136.2295 136.4797 136.6182 136.8373 137.1026 137.1629 137.2181 137.3728 137.3958 137.6702 138.0978 138.4091 138.4978 138.6780 138.9860 139.5031 139.5409 139.6603 139.9215 139.9848 140.2899 140.4850 140.7705 141.0645 141.3938 141.5129 141.7618 142.0870 142.1433 142.5823 142.6740 142.9785 143.3677 143.4645 143.6919 144.0014 144.0673 144.1156 144.4570 144.7679 145.0181 145.1429 145.2695 145.4638 145.6176 145.7755 145.9343 146.0985 146.1174 146.3174 146.3454 146.6301 146.8103 147.0430 147.2365 147.3521 147.6603 147.9669 148.0817 148.1174 148.3169 148.6286 148.8405 148.9393 149.0826 149.2664 149.3428 149.5494 149.6919 149.8705 150.0508 150.0820 150.2494 150.3471 150.6251 150.8655 150.9032 151.0613 151.2339 151.3369 151.6198 151.6624 151.8399 151.8506 152.1950 152.2833 152.6236 152.8875 153.2449 153.3024 153.3782 153.4161 153.7757 154.0044 154.1139 154.3486 154.6406 154.7029 154.8814 155.0505 155.2622 155.3155 155.4723 155.5209 155.7748 155.9700 156.1393 156.3922 156.4747 156.8453 157.0279 157.4111 157.4796 157.7711 157.9255 158.1610 158.3824 158.5029 158.5775 158.8121 158.8450 159.0097 159.1462 159.2469 159.4295 159.9108 160.2070 160.3883 160.5409 160.7022 160.8695 161.6448 162.1058 162.3522 163.3071 163.4813 163.6849 164.3816 164.6117 165.5675 166.3538 167.8664 169.0145 169.6901 170.1755 172.4580 173.4285 176.4514 177.7124 178.1456 178.5752 180.8597 182.3206 186.5636 187.7865 188.6419 188.6869 189.5758 189.7820 190.9587 192.6850 193.2186 193.6064 194.9540 195.7261 196.1036 197.0412 197.9756 203.5862 205.1484 206.8904 207.6405 209.0977 251.1990 255.0084 263.2125 552.9458 618.6342 624.7937 633.0767 633.5616 634.8474 638.5502 639.2657 639.9054 640.1964 641.4486 642.6603 643.3169 643.5133 645.2957 646.0402 646.4470 647.5764 648.1807 651.0680 657.2017 893.6288 898.3244 1199.7359 1212.5723 1217.3083 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 S O O O N N 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 H H 0.017911 -0.351708 -0.310477 -0.483469 -0.148525 -0.162122 0.373600 -0.132073 -0.071506 0.252019 -0.323781 -0.320822 -0.189856 0.078760 -0.155896 -0.200140 -0.086684 -0.133565 -0.096182 -0.118316 -0.142609 -0.064450 0.480606 -0.287608 -0.283536 -0.179986 0.099926 0.089980 0.109569 0.099321 0.100843 0.112498 0.103937 0.096624 0.148537 0.154991 0.145528 0.091557 0.095730 0.104369 0.113003 0.084483 0.044844 0.062175 0.074113 0.076638 0.073039 0.058229 0.052288 0.070534 0.098203 0.095434 0.079268 0.089486 0.077974 0.101960 0.120223 0.115113 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 S O O O N N 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 H H 15.9821 8.3517 8.3105 8.4835 7.1485 7.1621 5.6264 6.1321 6.0715 5.7480 6.3238 6.3208 6.1899 5.9212 6.1559 6.2001 6.0867 6.1336 6.0962 6.1183 6.1426 6.0644 5.5194 6.2876 6.2835 6.1800 0.9001 0.9100 0.8904 0.9007 0.8992 0.8875 0.8961 0.9034 0.8515 0.8450 0.8545 0.9084 0.9043 0.8956 0.8870 0.9155 0.9552 0.9378 0.9259 0.9234 0.9270 0.9418 0.9477 0.9295 0.9018 0.9046 0.9207 0.9105 0.9220 0.8980 0.8798 0.8849 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 0.0179 -0.3517 -0.3105 -0.4835 -0.1485 -0.1621 0.3736 -0.1321 -0.0715 0.2520 -0.3238 -0.3208 -0.1899 0.0788 -0.1559 -0.2001 -0.0867 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5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.033703109 -1514.959044866531 -25.42595 24.23315 -1.19280 -1.10335 0.01642 -1.08693 -14.62227 14.11040 -0.51188 1.69299 4.30324