Gaussian 09 GINC-KIMIK2033 CBGUSER 000238539 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.21230319999995 0 1 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiFCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17440.inp" -scrdir="/scratch/" chk=000238539.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238539 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 28 19 12 12 12 12 12 12 12 12 12 12 12 12 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 27.9769284 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 37 38 39 40 41 1.6002 1.8665 1.8661 1.8661 1.5327 1.1155 1.1155 1.5317 1.1175 1.1153 1.5317 1.1153 1.1175 1.5395 1.1094 1.1094 1.5394 1.109 1.1095 1.5394 1.1095 1.109 1.5271 1.1072 1.1072 1.5272 1.1068 1.1072 1.5272 1.1072 1.1068 1.0958 1.0957 1.0958 1.0961 1.0955 1.0958 1.0958 1.0955 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 6 6 15 1 1 1 7 7 17 1 1 1 8 8 19 3 3 3 9 9 21 4 4 4 10 10 23 5 5 5 11 11 25 6 6 6 12 12 27 7 7 7 13 13 29 8 8 8 14 14 31 9 9 9 33 33 34 10 10 10 36 36 37 11 11 11 39 39 40 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 105.2709 107.5505 107.5475 113.7604 113.7637 108.5511 114.6945 107.9993 107.9996 110.2134 110.2124 105.2641 116.44 105.8422 108.1736 110.1561 109.8485 105.801 116.4386 108.1738 105.844 109.8485 110.1565 105.8001 111.052 110.6563 110.6552 109.1131 109.1143 106.111 111.1481 110.6883 110.5162 109.2508 109.2177 105.8702 111.1481 110.5162 110.6879 109.2175 109.2512 105.8705 111.7522 109.7798 109.7807 109.7924 109.7924 105.7685 111.6883 109.863 109.7666 109.7702 109.7353 105.8504 111.6884 109.7664 109.8633 109.7353 109.7701 105.8502 111.6156 111.1606 111.6156 107.4001 107.4204 107.4003 111.5432 111.2214 111.6116 107.4253 107.3396 107.473 111.6115 111.2214 111.5434 107.4729 107.3397 107.4251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -179.9985 56.6847 -56.6828 62.5031 -60.8138 -174.1812 -62.502 174.1812 60.8137 -62.4558 174.7832 61.7626 53.7154 -69.0456 177.9338 -178.5394 58.6996 -54.321 62.5525 -61.6651 -174.6856 -53.6186 -177.8362 69.1434 178.6381 54.4205 -58.6 -179.9953 -58.6588 58.6673 -57.8724 63.4641 -179.2097 57.8821 179.2187 -63.4552 -178.2438 -56.6454 60.3177 -57.7598 63.8386 -179.1983 58.4003 179.9987 -63.0382 178.2628 -60.299 56.6642 -58.3821 63.0561 -179.9806 57.7771 179.2154 -63.8214 -179.9853 57.9469 -57.917 57.7774 -64.2903 179.8458 -57.7486 -179.8164 64.3198 179.9085 57.8543 -58.1483 57.4747 -64.5795 179.4179 -57.8967 -179.9509 64.0465 -179.8938 58.1631 -57.8392 57.9116 -64.0315 179.9661 -57.4603 -179.4033 64.5943 60.1163 -179.9962 -60.1084 -177.8231 -57.9356 61.9521 -61.9453 57.9422 177.8299 59.9333 179.8453 -60.1359 -177.9591 -58.0471 61.9717 -62.0279 57.8841 177.9029 60.1536 -179.8276 -59.9157 -177.8854 -57.8667 62.0452 -61.9544 58.0643 177.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 236 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 48579 LenC2= 9078 LenP2D= 27890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.99D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00243 0.00254 0.00292 0.00318 0.00348 0.00351 0.00406 0.00407 0.00410 0.00857 0.01217 0.03258 0.03439 0.03457 0.03467 0.03470 0.03497 0.03663 0.03703 0.03742 0.03994 0.04766 0.04773 0.04786 0.04794 0.04795 0.04869 0.05015 0.05051 0.05093 0.05489 0.05494 0.05497 0.05550 0.05554 0.05567 0.07637 0.07719 0.08346 0.08355 0.08363 0.08369 0.08387 0.08480 0.08763 0.08797 0.08910 0.12109 0.12222 0.12229 0.12230 0.12249 0.12266 0.12424 0.12479 0.12551 0.15725 0.15994 0.16000 0.16000 0.16001 0.16004 0.16015 0.16050 0.16091 0.16351 0.18980 0.20283 0.21509 0.21528 0.21586 0.21869 0.21902 0.21904 0.21909 0.21968 0.22044 0.22947 0.24197 0.28422 0.28568 0.28588 0.29263 0.29309 0.29415 0.29565 0.29688 0.29732 0.31817 0.31846 0.32024 0.32041 0.32046 0.32182 0.32576 0.32656 0.32666 0.32676 0.32713 0.32785 0.32809 0.32899 0.32902 0.32905 0.32938 0.32941 0.33417 0.34117 0.34139 0.34151 0.34152 0.34157 0.34172 0.34190 0.34407 0.35665 RFO step: Lambda=-2.90133934D-08. 1 2 3 0.00192931 0.00000160 0.00000000 0.00000088 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.29516 3.60572 3.60485 3.60432 2.93388 2.09505 2.09532 2.93114 2.09806 2.09727 2.93080 2.09698 2.09859 2.92467 2.09841 2.09835 2.92338 2.09797 2.09498 2.92362 2.09502 2.09800 2.91776 2.09549 2.09555 2.91794 2.09658 2.09585 2.91779 2.09578 2.09663 2.09093 2.08894 2.09101 2.09049 2.08921 2.09119 2.09117 2.08920 2.09056 1.85014 1.84054 1.84709 1.97629 1.96963 1.96604 1.98377 1.90067 1.89624 1.91546 1.91498 1.84766 1.99615 1.90500 1.88241 1.91748 1.90723 1.84961 2.00043 1.88435 1.89938 1.90828 1.91615 1.84899 1.97084 1.92199 1.92028 1.89620 1.89673 1.85386 1.97018 1.91931 1.91147 1.89904 1.90408 1.85620 1.96941 1.91223 1.91965 1.90418 1.89902 1.85581 1.97004 1.90203 1.90163 1.91577 1.91559 1.85515 1.96960 1.90534 1.90158 1.91482 1.91341 1.85555 1.97031 1.90152 1.90450 1.91388 1.91463 1.85541 1.93766 1.94494 1.93789 1.88079 1.87891 1.88089 1.93625 1.94579 1.93803 1.88156 1.87837 1.88109 1.93805 1.94575 1.93674 1.88097 1.87819 1.88136 -3.08639 1.05564 -0.94911 1.18722 -0.95394 -2.95869 -1.07237 3.06965 1.06491 -1.08660 3.04084 1.03888 0.92870 -1.22705 3.05418 -3.09307 1.03436 -0.96759 1.12059 -1.01052 -3.00988 -0.89526 -3.02636 1.25746 3.12310 0.99199 -1.00737 3.14001 -1.02016 1.01754 -1.01017 1.11285 -3.13264 1.01310 3.13612 -1.10937 3.08572 -1.07318 0.96060 -1.04844 1.07584 3.10963 0.97390 3.09818 -1.15122 -3.11217 -0.98691 1.04704 -0.99413 1.13113 -3.11810 1.02732 -3.13061 -1.09666 -3.13403 1.01594 -1.00134 1.01165 -1.12157 -3.13885 -0.99833 -3.13154 1.13437 3.14021 1.00614 -1.01339 1.00453 -1.12954 3.13411 -1.01370 3.13542 1.11589 -3.13748 1.01510 -1.00377 1.01591 -1.11470 -3.13358 -1.00189 -3.13250 1.13181 1.04890 -3.13762 -1.04068 -3.10880 -1.01214 1.08480 -1.07594 1.02072 3.11766 1.04004 3.13729 -1.04803 -3.11441 -1.01716 1.08071 -1.08287 1.01438 3.11225 1.04815 -3.13734 -1.04003 -3.11139 -1.01369 1.08362 -1.07987 1.01784 3.11514 0.00005 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00017 0.00019 0.00024 0.00021 0.00024 0.00028 0.00013 0.00015 0.00019 0.00005 0.00012 0.00013 0.00010 0.00017 0.00017 0.00006 0.00013 0.00014 -0.00020 -0.00010 -0.00012 -0.00005 0.00004 0.00002 -0.00012 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00012 -0.00011 -0.00010 0.00066 0.00059 0.00061 0.00054 0.00048 0.00050 0.00053 0.00047 0.00049 0.00036 0.00030 0.00030 0.00022 0.00015 0.00016 0.00026 0.00020 0.00021 0.00018 0.00016 0.00018 0.00016 0.00014 0.00015 0.00018 0.00016 0.00017 0.00001 0.00002 0.00000 0.00004 0.00005 0.00003 0.00004 0.00005 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00033 -0.00010 -0.00009 -0.00010 0.00001 -0.00002 -0.00002 -0.00008 0.00003 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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0.00012 -0.00002 0.00003 0.00005 0.00010 0.00015 0.00017 0.00011 0.00018 0.00017 -0.00005 0.00003 0.00002 -0.00002 0.00006 0.00005 0.00013 0.00011 0.00012 0.00012 0.00010 0.00011 0.00016 0.00015 0.00015 0.00050 0.00046 0.00046 0.00040 0.00036 0.00035 0.00041 0.00037 0.00036 0.00031 0.00027 0.00024 0.00022 0.00017 0.00015 0.00027 0.00023 0.00021 0.00005 0.00008 0.00005 0.00003 0.00005 0.00003 0.00006 0.00009 0.00006 0.00007 0.00006 0.00004 0.00010 0.00009 0.00008 0.00009 0.00008 0.00006 0.00009 0.00009 0.00008 0.00014 0.00013 0.00012 0.00014 0.00013 0.00012 -0.00015 -0.00015 -0.00016 -0.00018 -0.00017 -0.00019 -0.00017 -0.00017 -0.00019 3.29549 3.60562 3.60476 3.60422 2.93389 2.09503 2.09530 2.93106 2.09809 2.09725 2.93076 2.09696 2.09860 2.92466 2.09842 2.09835 2.92335 2.09798 2.09499 2.92358 2.09504 2.09800 2.91773 2.09549 2.09554 2.91793 2.09657 2.09584 2.91779 2.09578 2.09661 2.09092 2.08892 2.09099 2.09048 2.08919 2.09117 2.09115 2.08918 2.09054 1.85001 1.84070 1.84703 1.97625 1.96980 1.96595 1.98359 1.90068 1.89631 1.91554 1.91496 1.84772 1.99628 1.90477 1.88242 1.91755 1.90726 1.84959 2.00047 1.88432 1.89929 1.90828 1.91622 1.84900 1.97088 1.92206 1.92020 1.89618 1.89670 1.85388 1.97023 1.91935 1.91146 1.89905 1.90401 1.85618 1.96944 1.91226 1.91964 1.90413 1.89901 1.85580 1.97002 1.90205 1.90165 1.91580 1.91556 1.85514 1.96954 1.90539 1.90159 1.91485 1.91339 1.85555 1.97026 1.90153 1.90454 1.91388 1.91463 1.85541 1.93768 1.94494 1.93791 1.88078 1.87891 1.88087 1.93625 1.94579 1.93804 1.88156 1.87838 1.88108 1.93808 1.94575 1.93672 1.88096 1.87820 1.88136 -3.08662 1.05543 -0.94944 1.18690 -0.95423 -2.95910 -1.07267 3.06937 1.06451 -1.08878 3.03865 1.03684 0.92643 -1.22932 3.05205 -3.09522 1.03221 -0.96960 1.12176 -1.00934 -3.00865 -0.89397 -3.02508 1.25880 3.12437 0.99327 -1.00604 3.14006 -1.02006 1.01766 -1.01019 1.11289 -3.13258 1.01320 3.13627 -1.10920 3.08582 -1.07300 0.96077 -1.04850 1.07587 3.10964 0.97388 3.09824 -1.15117 -3.11204 -0.98679 1.04716 -0.99401 1.13124 -3.11799 1.02748 -3.13046 -1.09651 -3.13353 1.01640 -1.00088 1.01204 -1.12121 -3.13849 -0.99792 -3.13117 1.13473 3.14052 1.00641 -1.01314 1.00474 -1.12937 3.13426 -1.01342 3.13566 1.11610 -3.13742 1.01518 -1.00372 1.01593 -1.11465 -3.13355 -1.00183 -3.13241 1.13187 1.04897 -3.13757 -1.04064 -3.10870 -1.01205 1.08488 -1.07585 1.02080 3.11773 1.04013 3.13737 -1.04795 -3.11427 -1.01703 1.08083 -1.08273 1.01451 3.11237 1.04799 -3.13749 -1.04019 -3.11157 -1.01386 1.08343 -1.08004 1.01766 3.11496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000006 0.008783 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038903e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 37 38 39 40 41 1.7437 1.9081 1.9076 1.9073 1.5525 1.1087 1.1088 1.5511 1.1102 1.1098 1.5509 1.1097 1.1105 1.5477 1.1104 1.1104 1.547 1.1102 1.1086 1.5471 1.1086 1.1102 1.544 1.1089 1.1089 1.5441 1.1095 1.1091 1.544 1.109 1.1095 1.1065 1.1054 1.1065 1.1062 1.1056 1.1066 1.1066 1.1056 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 6 6 15 1 1 1 7 7 17 1 1 1 8 8 19 3 3 3 9 9 21 4 4 4 10 10 23 5 5 5 11 11 25 6 6 6 12 12 27 7 7 7 13 13 29 8 8 8 14 14 31 9 9 9 33 33 34 10 10 10 36 36 37 11 11 11 39 39 40 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 106.0054 105.4552 105.8307 113.2331 112.8513 112.646 113.6619 108.9006 108.6466 109.7477 109.7201 105.863 114.3709 109.1482 107.8543 109.8635 109.2764 105.9749 114.6164 107.9651 108.8264 109.3364 109.7873 105.9395 112.9206 110.1218 110.0237 108.6445 108.6748 106.2186 112.8828 109.9686 109.5192 108.8071 109.0958 106.3523 112.8389 109.5628 109.988 109.1012 108.8058 106.3299 112.8752 108.9783 108.9555 109.7657 109.7549 106.2924 112.8496 109.1682 108.9523 109.7109 109.6306 106.3152 112.8904 108.9489 109.1198 109.6571 109.7001 106.3072 111.0197 111.4371 111.033 107.7612 107.6535 107.7668 110.9388 111.4853 111.0411 107.8055 107.6227 107.7787 111.0422 111.4831 110.967 107.7718 107.6124 107.7942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.21230319999995 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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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74957 1.22049 0.89713 1.08275 0.83126 0.18604 1.97828 1.97562 1.97264 0.00816 0.01006 0.01190 0.48800 0.43508 0.38386 0.13486 0.10144 0.06287 1.13083 0.86158 1.00156 0.94875 1.36145 1.32834 1.28469 0.52893 0.50785 0.47441 1.17417 0.81428 0.69547 0.80813 0.90449 0.93339 0.88590 0.27218 0.22700 0.19047 1.17417 0.81427 0.69625 0.79323 0.91286 0.89957 0.90926 0.16344 0.26794 0.25678 1.17417 0.81427 0.69625 0.79319 0.91078 0.90197 0.90893 0.15677 0.27526 0.25614 1.17430 0.81424 0.72243 0.61238 0.91605 0.85875 0.87863 0.18302 0.04183 0.12932 1.17430 0.81424 0.72294 0.61261 0.85178 0.91240 0.89115 0.02144 0.17535 0.14180 1.17430 0.81424 0.72293 0.61266 0.85166 0.91249 0.89117 0.02030 0.17629 0.14202 1.17430 0.81425 0.72558 0.59999 0.91866 0.85602 0.88160 0.19603 0.05197 0.12086 1.17430 0.81425 0.72542 0.59985 0.85903 0.91261 0.88468 0.03670 0.18742 0.14463 1.17430 0.81425 0.72540 0.59989 0.85934 0.91221 0.88477 0.03576 0.18838 0.14463 1.17422 0.81433 0.72630 0.67330 0.92180 0.90204 0.89618 0.22966 0.18916 0.17965 1.17422 0.81433 0.72635 0.67353 0.88765 0.91930 0.91291 0.16164 0.22610 0.21245 1.17422 0.81433 0.72634 0.67354 0.88633 0.92074 0.91279 0.15919 0.22879 0.21218 0.50323 0.25457 0.50322 0.25455 0.50384 0.26621 0.50333 0.25591 0.50333 0.25587 0.50384 0.26620 0.51401 0.28674 0.51401 0.28675 0.51458 0.29239 0.51239 0.27252 0.51240 0.27250 0.51458 0.29237 0.51448 0.28855 0.51448 0.28854 0.51498 0.29385 0.51463 0.28871 0.51462 0.28870 0.51497 0.29384 0.51504 0.27281 0.51530 0.26315 0.51503 0.27281 0.51469 0.27031 0.51560 0.26511 0.51516 0.27370 0.51515 0.27371 0.51560 0.26511 0.51469 0.27032 -0.0699 -1.3974 1.7938 2.2749 -96.5124 -98.8933 -102.1563 -0.1143 0.2030 4.2813 2.6750 0.2940 -2.9690 -0.1143 0.2030 4.2813 2.5051 7.1697 6.7274 0.5997 4.0956 -0.8429 0.3404 -6.6732 4.0402 0.2268 -4995.9211 -2366.0244 -497.2658 66.8457 -6.0256 56.7892 12.8763 -4.8795 -11.7883 -1191.9472 -884.6009 -492.9550 -9.7021 0.1180 18.4341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.21230319999995 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiFCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.743725 0.000000 1.908067 2.918231 0.000000 1.907603 2.907295 3.186110 0.000000 1.907323 2.914277 3.178864 3.174692 0.000000 2.903260 4.320087 1.552542 3.743201 3.664259 0.000000 2.913204 3.418225 3.604923 1.551095 4.564518 4.266656 0.000000 2.916770 3.452346 3.582136 4.567390 1.550915 4.114258 5.809325 0.000000 4.312933 5.500572 2.584038 5.152347 5.091016 1.547669 5.393699 5.258681 0.000000 4.317217 4.805812 5.077202 2.581695 5.753540 5.514973 1.546986 7.127066 6.592597 0.000000 4.319773 4.846150 5.049306 5.754472 2.580994 5.336637 7.125966 1.547111 6.423740 8.330399 0.000000 5.477023 6.854237 3.963990 6.087107 5.985034 2.576252 6.400683 6.188553 1.544013 7.402434 7.125681 0.000000 5.485988 5.740186 5.935796 3.961649 7.102329 6.419361 2.575377 8.381785 7.253247 1.544108 9.675335 8.081009 0.000000 5.490982 5.792919 5.902535 7.105701 3.961461 6.210969 8.383506 2.576026 7.042287 9.677675 1.544030 7.734689 10.953950 0.000000 2.498059 3.119084 1.108655 3.341287 4.112700 2.191492 3.252131 4.586233 2.817676 4.705937 6.091077 4.260556 5.308969 6.916398 0.000000 2.494599 3.064003 1.108795 4.109610 3.379797 2.191241 4.564338 3.282413 2.818611 6.079427 4.743325 4.256539 6.892706 5.337190 1.769337 0.000000 2.502199 3.862696 3.475926 1.110246 3.368756 3.550730 2.192901 4.821767 4.962482 2.834944 5.867524 5.640659 4.269520 7.273675 3.752233 4.477513 0.000000 2.483719 3.081815 4.108974 1.109826 3.316416 4.740097 2.184994 4.767209 6.197323 2.792090 5.792243 7.115086 4.238066 7.202537 4.319032 4.914790 1.772736 0.000000 2.484928 3.077908 4.103269 3.329461 1.109672 4.685746 4.767172 2.185500 6.151749 5.794119 2.801050 7.037914 7.196993 4.245096 4.921895 4.336407 3.616520 3.090272 0.000000 2.497637 3.863984 3.478109 3.350933 1.110524 3.478839 4.812866 2.191967 4.913746 5.860779 2.823384 5.545251 7.270455 4.260528 4.460592 3.830874 3.167527 3.575007 1.772422 0.000000 3.086476 4.636363 2.197637 3.309480 3.974748 1.110431 3.746815 4.761918 2.174208 4.786054 5.930958 2.794125 5.709518 6.973676 2.558529 3.111775 2.882031 4.346855 4.868018 3.633140 0.000000 3.083614 4.598334 2.196352 4.087236 3.208300 1.110400 4.933072 3.518390 2.174582 6.146744 4.530567 2.788564 7.210892 5.404613 3.110980 2.555379 3.782898 4.942271 4.273805 2.823413 1.776181 0.000000 3.124327 3.814247 3.176608 2.194220 4.875099 3.673438 1.110200 5.989041 4.582447 2.175562 7.373235 5.575331 2.792337 8.547046 2.625237 4.182861 2.543325 3.105628 5.301660 5.039017 3.121036 4.514880 0.000000 3.060588 2.955975 3.802942 2.187240 4.800805 4.793194 1.108616 5.895444 5.856089 2.178146 7.269810 7.032393 2.800414 8.436010 3.327704 4.584234 3.106035 2.555755 4.927043 5.276237 4.484165 5.484661 1.776123 0.000000 3.079088 3.010831 3.792152 4.823706 2.187662 4.667055 5.911409 1.108638 5.738514 7.284470 2.178343 6.845553 8.445124 2.802346 4.644334 3.327518 5.302577 4.951909 2.549233 3.106032 5.366049 4.272263 6.143966 5.787498 0.000000 3.116192 3.837850 3.138473 4.861905 2.194323 3.478823 5.976845 1.110215 4.409223 7.363880 2.175665 5.315449 8.537117 2.791973 4.187119 2.669415 5.026826 5.287226 3.106334 2.550339 4.300973 2.837590 5.949588 6.117722 1.775893 0.000000 4.599692 5.608160 2.807010 5.241478 5.717168 2.177419 5.155958 5.987356 1.108887 6.301337 7.270762 2.184402 6.740565 7.913185 2.585103 3.137676 5.149603 6.331201 6.721855 5.646602 2.524051 3.088228 4.209076 5.552939 6.334956 5.208017 0.000000 4.594143 5.570394 2.800055 5.762137 5.212602 2.177145 6.069325 5.053203 1.108916 7.385559 6.181933 2.184285 8.048423 6.572021 3.125040 2.578478 5.702934 6.751938 6.303831 5.164425 3.087809 2.529215 5.321564 6.382838 5.435809 4.082176 1.774616 0.000000 4.619051 5.442428 5.283176 2.803537 5.869377 5.408116 2.179714 7.304079 6.471673 1.109462 8.418538 7.066430 2.184208 9.814504 5.025887 6.354609 2.601824 3.098019 5.963940 5.764650 4.520804 5.969030 2.532021 3.092281 7.620865 7.489851 6.252011 7.366636 0.000000 4.579803 4.881123 5.682236 2.803265 5.814849 6.224562 2.176622 7.233515 7.427700 1.109076 8.335684 8.265021 2.182884 9.724704 5.423789 6.626022 3.160784 2.555275 5.642022 5.981073 5.551707 6.735849 3.088708 2.526749 7.341481 7.628895 7.222992 8.165902 1.775469 0.000000 4.590466 4.926334 5.664353 5.829873 2.803135 6.076860 7.243165 2.176661 7.286583 8.345696 1.109039 8.028235 9.730298 2.183131 6.649434 5.452846 6.006099 5.654544 2.565415 3.145215 6.557379 5.335941 7.648090 7.336450 2.526422 3.088732 8.075337 7.119170 8.474967 8.203345 0.000000 4.610007 5.468340 5.247809 5.851991 2.800873 5.217541 7.288447 2.179214 6.293450 8.404982 1.109486 6.770262 9.801151 2.184019 6.337001 5.080133 5.753044 5.939591 3.109967 2.586681 5.713231 4.272051 7.485863 7.592875 3.092017 2.532308 7.224988 6.151182 8.346158 8.450559 1.775367 0.000000 5.609766 7.061918 4.287638 6.343043 5.753657 2.845353 6.897241 5.838934 2.198599 7.919470 6.571916 1.106474 8.753902 7.124124 4.824322 4.478127 5.831446 7.290042 6.807041 5.199726 3.162966 2.603684 6.194576 7.551990 6.608675 4.946690 3.110246 2.548457 7.541353 8.692833 7.512765 6.101970 0.000000 6.431198 7.698388 4.781254 7.079851 6.992734 3.539371 7.267342 7.078053 2.203069 8.258330 8.005820 1.105417 8.802392 8.477329 4.945083 4.943627 6.676805 8.131338 8.063841 6.600536 3.808606 3.806679 6.365758 7.845261 7.674873 6.135659 2.530981 2.533923 7.943798 9.171570 8.953992 7.676524 1.786744 0.000000 5.610222 7.089045 4.289940 5.865635 6.212354 2.841894 6.099354 6.665136 2.198799 6.907803 7.607218 1.106515 7.557166 8.381846 4.489996 4.822937 5.281504 6.894034 7.193055 5.675949 2.605744 3.148079 5.259749 6.856964 7.367699 5.912823 2.552131 3.110414 6.443890 7.802717 8.425392 7.184831 1.786404 1.786841 0.000000 5.602440 5.515116 6.094744 4.283941 7.291186 6.814053 2.839201 8.477951 7.634942 2.197482 9.816817 8.618447 1.106242 11.030263 5.391912 6.943197 4.831368 4.470234 7.336951 7.618025 6.248938 7.632271 3.151387 2.611393 8.395771 8.673067 7.078966 8.320640 3.109458 2.548005 9.833812 10.063516 9.307928 9.312625 8.206401 0.000000 6.438375 6.725450 6.966898 4.779648 7.950956 7.354420 3.539055 9.297149 8.190687 2.203868 10.527978 8.909328 1.105562 11.857855 6.377810 7.950091 4.962015 4.918309 7.969988 8.052244 6.564159 8.105924 3.810272 3.815448 9.396313 9.494171 7.686063 9.035623 2.533118 2.530685 10.528575 10.605894 9.570458 9.628572 8.295629 1.787178 0.000000 5.638393 6.023743 5.725893 4.287355 7.338706 6.076256 2.844509 8.542416 6.705918 2.199056 9.891520 7.472494 1.106610 11.113891 4.992405 6.686757 4.486670 4.805949 7.592280 7.451978 5.351654 6.964380 2.607703 3.167369 8.646316 8.554165 6.081641 7.536295 2.550327 3.109585 10.066573 9.979317 8.239349 8.101398 6.921721 1.785943 1.787170 0.000000 5.636634 6.070323 5.684226 7.330656 4.286800 5.843733 8.534986 2.845355 6.465921 9.885267 2.198993 7.081909 11.106931 1.106599 6.698675 5.026829 7.439991 7.586676 4.812057 4.481337 6.698732 5.019503 8.554985 8.629437 3.170031 2.607605 7.375998 5.893011 9.982971 10.052756 3.109731 2.549800 6.435594 7.733492 7.822106 11.216244 12.045140 11.157317 0.000000 6.442441 6.778348 6.932463 7.952883 4.778972 7.140838 9.297732 3.539527 7.971062 10.529156 2.203768 8.541084 11.856947 1.105556 7.967736 6.410118 8.054508 7.973503 4.927495 4.949455 7.852973 6.260621 9.502485 9.386844 3.817011 3.810123 8.887728 7.518456 10.617768 10.521994 2.530721 2.533102 7.840147 9.279859 9.166098 11.962354 12.723786 12.051093 1.787078 0.000000 5.617023 5.580263 6.069446 7.309585 4.285454 6.623416 8.492515 2.840431 7.438303 9.831151 2.197797 8.296714 11.040435 1.106275 6.992863 5.401652 7.635442 7.361216 4.474923 4.824965 7.432739 5.953504 8.694431 8.399601 2.614162 3.150719 8.212040 6.899792 10.088257 9.841312 2.549033 3.109607 7.791202 9.007245 8.978680 11.005634 11.973150 11.232156 1.785843 1.787071 0.000000 0.5325619 0.2723747 0.1984413 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 193 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 48579 LenC2= 9022 LenP2D= 27618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.43D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 193 193 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -861.415082562270 -861.576844399902 -0.161761837632 -861.936687522907 -0.359843123005 -861.936496159165 0.000191363742 -861.938855368219 -0.002359209054 -861.938959784856 -0.000104416637 -861.938965071623 -0.000005286767 -861.938949349339 0.000015722283 -861.938949539593 -0.000000190253 -861.938949541593 -0.000000002000 -861.938949571795 -0.000000030202 -861.938949572109 -0.000000000314 -861.938949572178 -0.000000000070 -861.938949572205 -0.000000000027 -861.938949572 14 8.584580291481e+02 -4.139070569247e+03 1.360343546916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74869597e-02 -5.49781057e-01 7.05722085e-01 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 14 9 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 -0.001862062 -0.034969906 0.055773159 0.002623058 0.049930729 -0.072147684 -0.000042578 -0.003297000 -0.011143224 -0.000582988 0.001373553 0.011780347 0.000633689 0.001331737 0.011955473 -0.000252371 -0.003581652 -0.001813398 0.002758542 0.001184793 0.000818350 -0.002648442 0.001478965 0.000793111 0.000017832 -0.000649256 0.001116125 0.000474231 -0.000274484 -0.001053231 -0.000516851 -0.000266845 -0.001016228 -0.000333996 -0.005589935 -0.000801003 0.005066189 0.000913772 0.001829876 -0.005005477 0.001406212 0.001697334 -0.002947762 -0.000758708 0.002190556 0.002823871 -0.000971715 0.002067795 0.003600507 0.003027624 -0.001457277 0.000759066 -0.003318672 -0.000472499 -0.001048706 -0.003237535 -0.000486692 -0.003330980 0.003339481 -0.001590776 0.000714875 -0.000212866 0.000037737 -0.000656730 -0.000178975 -0.000040043 0.000235032 -0.000975018 0.000636917 -0.000616294 0.000408081 0.000670846 0.000657866 0.000341955 0.000684282 -0.000299837 -0.000916821 0.000681354 0.001422915 0.001182552 -0.000127692 -0.001320332 0.001331159 -0.000165943 -0.001256811 -0.001424710 0.000786267 -0.001135070 0.001260791 -0.000655598 0.001276191 0.001170626 -0.000646903 0.001085876 -0.001548619 0.000786328 -0.005726608 0.001434521 0.003659366 -0.000304736 -0.006605208 -0.001942120 0.005827470 0.000860123 0.003762217 0.000167093 0.003790112 -0.005510749 0.005908473 0.001191868 0.003779309 -0.000286233 -0.006855348 -0.001367045 -0.000375719 -0.006848191 -0.001352391 -0.005773621 0.001748405 0.003758724 0.000271428 0.003774404 -0.005474978 0.072147684 0.010342038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.955065462311 -861.955083457564 -0.000017995253 -861.955083458618 -0.000000001054 -861.955083478070 -0.000000019452 -861.955083479450 -0.000000001380 -861.955083479519 -0.000000000069 -861.955083479532 -0.000000000013 -861.955083480 7 8.577119857116e+02 -4.103622603174e+03 1.343087106677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.469963 -24.211131 -9.899856 -9.892780 -9.892537 -9.892147 -9.888577 -9.888308 -9.883307 -9.882744 -9.882677 -9.882370 -9.879147 -9.878869 -5.089124 -3.502986 -3.497833 -3.497716 -1.014908 -0.720350 -0.713934 -0.713219 -0.659922 -0.646599 -0.646182 -0.575044 -0.562529 -0.556237 -0.519711 -0.515870 -0.512748 -0.436723 -0.422383 -0.417635 -0.413214 -0.382041 -0.379609 -0.376415 -0.370879 -0.367508 -0.361249 -0.355171 -0.348827 -0.348208 -0.328364 -0.323890 -0.314627 -0.307233 -0.306285 -0.304483 -0.302763 -0.295977 -0.295734 -0.291110 -0.286808 -0.282660 -0.281674 -0.276955 -0.275707 -0.240728 -0.237747 0.023287 0.049655 0.067060 0.071777 0.084905 0.088597 0.093135 0.103490 0.118545 0.122832 0.124164 0.126403 0.128400 0.137931 0.140136 0.148750 0.149786 0.154513 0.158347 0.159678 0.161287 0.176288 0.177604 0.178239 0.179100 0.182100 0.182857 0.184512 0.190175 0.195947 0.205022 0.211157 0.213765 0.215323 0.221248 0.222765 0.232324 0.240508 0.250314 0.254988 0.260979 0.268396 0.271420 0.277859 0.283823 0.284222 0.298121 0.301204 0.303302 0.319449 0.324544 0.326193 0.328397 0.340717 0.342661 0.352748 0.359223 0.361257 0.372476 0.398576 0.411286 0.425230 0.430921 0.439331 0.441831 0.451876 0.456896 0.479640 0.487656 0.489151 0.513299 0.521404 0.539331 0.543072 0.589202 0.595669 0.620028 0.652720 0.656902 0.693350 0.838663 0.862018 0.862985 0.870768 0.902526 0.916611 0.948182 0.950927 0.952949 0.962719 0.976063 0.986240 0.989534 1.018704 1.022725 1.027224 1.041189 1.041665 1.043325 1.072815 1.080377 1.084155 1.085721 1.089781 1.093906 1.115679 1.129049 1.134423 1.148186 1.153842 1.174845 1.194269 1.196220 1.201929 1.208095 1.232240 1.246016 1.271775 1.310454 1.411398 1.423103 1.456095 1.888739 4.978497 4.994185 5.100051 5.660761 22.503338 22.527816 22.531788 22.609396 22.614231 22.616116 22.646782 22.654083 22.662770 22.668631 22.677352 22.678772 53.005345 143.012979 92.155374 37.170309 15.958942 15.958784 15.958827 15.958843 15.958770 15.958770 15.957697 15.956510 15.956519 15.956463 15.957692 15.957694 13.059261 12.093293 12.098219 12.096722 3.832864 1.315996 1.332409 1.325573 1.361831 1.381293 1.372903 1.429707 1.384850 1.417354 1.224085 1.247391 1.218996 1.859635 0.823505 0.853883 0.858253 1.115042 1.013072 1.034045 1.093905 0.975215 1.029512 1.350933 1.618903 1.232474 1.302378 1.429089 1.928682 1.150565 1.279189 1.120745 1.564688 1.807237 1.819655 1.436501 1.225386 1.374396 1.052033 1.056236 1.064841 1.698131 1.673922 1.712906 1.280006 1.300288 1.220084 1.044681 0.917249 0.970250 1.480730 1.033928 1.076372 1.079817 1.073151 1.207925 0.892747 1.220657 1.193772 1.136356 1.083429 1.067530 1.180742 0.930529 1.187505 1.140184 0.911391 1.170321 0.881181 0.984744 1.160194 1.138465 1.206802 1.165785 1.256285 1.235657 1.444692 1.264601 1.360908 1.483957 1.466201 1.504147 1.612010 1.432861 1.354388 1.304994 1.421119 1.254589 1.351414 1.162871 1.309595 1.463731 1.458555 1.350933 1.356090 1.492462 1.308872 1.705335 1.573500 1.666548 1.611444 1.640910 1.777640 1.720979 2.421194 2.342559 1.955937 2.104854 1.673371 2.571266 2.653731 2.437551 2.333020 2.520404 2.241207 1.878243 1.962903 2.040110 1.988646 1.860943 1.968668 1.944565 1.846449 2.583985 3.116058 3.104011 3.097230 2.901961 3.012214 3.128716 3.110826 3.196562 3.054762 3.121019 2.984466 3.011062 2.863377 2.777825 2.549908 2.739509 2.925819 2.774454 2.701195 2.586402 2.590931 2.694251 2.712213 2.668995 2.672701 2.672925 2.598522 2.652648 2.607290 2.809121 2.650549 2.596852 2.674465 2.685541 2.651669 2.742105 2.721391 2.692949 2.756882 2.738206 2.883824 6.159962 9.719755 9.812088 9.710807 22.042661 57.415448 57.416683 57.415330 57.407634 57.404847 57.403126 57.389965 57.388394 57.388340 57.371593 57.372095 57.373985 135.440489 369.936432 8.577119857116D+02 PT2219.100S 2018-01-11T10:50:38.000+01:00 Mulliken charges: 1 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 Si F 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 1.470012 -0.428399 -0.905478 -0.887775 -0.887726 -0.330958 -0.318005 -0.318048 -0.339256 -0.338883 -0.338930 -0.706652 -0.708489 -0.708462 0.242203 0.242229 0.229952 0.240765 0.240808 0.229966 0.199250 0.199242 0.193024 0.215089 0.215104 0.193055 0.196965 0.196978 0.191177 0.196663 0.196682 0.191190 0.212150 0.221544 0.212153 0.214999 0.219298 0.211139 0.211136 0.219297 0.214990 0.00000 -9.89215 -9.88858 -9.88831 -9.88331 -9.88274 -9.88268 -9.88237 -9.87915 -9.87887 -5.08912 -3.50299 -3.49783 -3.49772 -1.01491 -0.72035 -0.71393 -0.71322 -0.65992 -0.64660 -0.64618 -0.57504 -0.56253 -0.55624 -0.51971 -0.51587 -0.51275 -0.43672 -0.42238 -0.41763 -0.41321 -0.38204 -0.37961 -0.37641 -0.37088 -0.36751 -0.36125 -0.35517 -0.34883 -0.34821 -0.32836 -0.32389 -0.31463 -0.30723 -0.30628 -0.30448 -0.30276 -0.29598 -0.29573 -0.29111 -0.28681 -0.28266 -0.28167 -0.27696 -0.27571 -0.24073 -0.23775 0.02329 0.04966 0.06706 0.07178 0.08490 0.08860 0.09314 0.10349 0.11855 0.12283 0.12416 0.12640 0.12840 0.13793 0.14014 0.14875 0.14979 0.15451 0.15835 0.15968 0.16129 0.17629 0.17760 0.17824 0.17910 0.18210 0.18286 0.18451 0.19017 0.19595 0.20502 0.21116 0.21377 0.21532 0.22125 0.22276 0.23232 0.24051 0.25031 0.25499 0.26098 0.26840 0.27142 0.27786 0.28382 0.28422 0.29812 0.30120 0.30330 0.31945 0.32454 0.32619 0.32840 0.34072 0.34266 0.35275 0.35922 0.36126 0.37248 0.39858 0.41129 0.42523 0.43092 0.43933 0.44183 0.45188 0.45690 0.47964 0.48766 0.48915 0.51330 0.52140 0.53933 0.54307 0.58920 0.59567 0.62003 0.65272 0.65690 0.69335 0.83866 0.86202 0.86299 0.87077 0.90253 0.91661 0.94818 0.95093 0.95295 0.96272 0.97606 0.98624 0.98953 1.01870 1.02272 1.02722 1.04119 1.04167 1.04333 1.07281 1.08038 1.08416 1.08572 1.08978 1.09391 1.11568 1.12905 1.13442 1.14819 1.15384 1.17484 1.19427 1.19622 1.20193 1.20809 1.23224 1.24602 1.27177 1.31045 1.41140 1.42310 1.45609 1.88874 4.97850 4.99418 5.10005 5.66076 22.50334 22.52782 22.53179 22.60940 22.61423 22.61612 22.64678 22.65408 22.66277 22.66863 22.67735 22.67877 53.00534 143.01298 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.46996 -24.21113 -9.89986 -9.89278 -9.89254 -9.89215 -9.88858 -9.88831 -9.88331 -9.88274 -9.88268 -9.88237 -9.87915 -9.87887 -5.08912 -3.50299 -3.49783 -3.49772 -1.01491 -0.72035 -0.71393 -0.71322 -0.65992 -0.64660 -0.64618 -0.57504 -0.56253 -0.55624 -0.51971 -0.51587 -0.51275 -0.43672 -0.42238 -0.41763 -0.41321 -0.38204 -0.37961 -0.37641 -0.37088 -0.36751 -0.36125 -0.35517 -0.34883 -0.34821 -0.32836 -0.32389 -0.31463 -0.30723 -0.30628 -0.30448 -0.30276 -0.29598 -0.29573 -0.29111 -0.28681 -0.28266 -0.28167 -0.27696 -0.27571 -0.24073 -0.23775 0.02329 0.04966 0.06706 0.07178 0.08490 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-0.19771 -0.07490 0.08943 0.31028 -0.00535 0.13849 -0.03923 -0.07860 -0.03003 -0.01910 0.11726 -0.08650 0.05612 -0.04521 0.04053 -0.02998 -0.04924 0.02052 -0.04011 -0.07025 0.05540 -0.00656 -0.03308 -0.00922 0.00773 -0.01715 -0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00003 -0.00020 -0.00001 0.00000 -0.00010 0.00001 -0.00001 -0.00034 -0.00001 -0.00009 -0.00010 -0.00001 0.00009 0.00028 0.01214 0.02847 -0.02649 0.03784 -0.03498 0.05619 0.05306 -0.03233 -0.06409 0.01303 -0.05489 -0.04200 -0.01476 0.02491 0.04485 -0.04294 0.03771 -0.04662 0.01111 0.07242 0.07176 0.07042 -0.04627 0.07387 0.00579 0.01268 -0.08297 0.09069 -0.01637 -0.03827 0.09921 -0.06887 -0.01406 0.05110 0.02148 0.05677 0.02901 0.00392 -0.09227 0.05584 0.00442 -0.00797 -0.00895 -0.00738 -0.00422 0.01070 -0.00458 0.00828 0.01415 0.00740 -0.01884 -0.00612 0.00525 0.00394 -0.01418 0.02562 0.01643 -0.01016 0.01881 -0.01171 0.01918 -0.01799 -0.02499 0.03865 -0.03266 0.00165 -0.01884 -0.09163 0.08737 -0.04581 0.05251 0.00659 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0.00014 0.00004 0.00004 0.00013 -0.00006 0.00015 0.00362 0.00000 -0.00028 0.00064 -0.00019 -0.00004 -0.00402 0.00159 0.00249 -0.00233 0.00399 -0.00504 0.00823 0.01405 -0.00752 -0.01713 0.00692 -0.02014 -0.01616 -0.00177 0.01551 0.02877 -0.02750 0.01689 -0.02441 0.00409 0.03856 0.03888 0.03940 -0.02864 0.04662 0.00496 0.01012 -0.06029 0.06811 -0.01211 -0.03490 0.07687 -0.05415 -0.01844 0.04768 0.02073 0.06277 0.03299 0.00272 -0.09771 0.06235 0.00504 -0.00763 -0.00650 0.02535 0.15275 -0.00795 -0.17265 0.35386 0.53119 0.08400 -0.31208 -0.22353 -0.07517 0.08286 -0.29013 0.18558 0.38279 -0.17837 0.13984 -0.29494 0.23165 -0.21174 -0.23898 0.13357 -0.51526 0.11514 -0.11866 -1.08828 1.24687 -0.46173 0.19032 0.19790 0.11630 -0.65300 0.47834 -0.25045 -0.58602 -0.30503 0.26992 -0.14615 -0.09143 -0.41149 0.12244 0.51852 0.00714 -0.19246 -0.15939 -0.07351 0.25216 -0.21324 0.10475 -0.02756 -0.09124 0.12643 0.15968 0.37041 0.06352 -0.05604 0.17839 0.25494 0.00933 -0.41204 -0.21677 -0.10718 -0.16521 -0.21220 0.04942 0.44596 0.06791 0.38796 0.46870 0.22450 0.20210 0.46350 -0.26477 0.04594 0.22815 -0.09148 0.24347 -0.14837 -0.33707 -0.18937 0.16571 0.05828 -0.89458 0.42161 -0.24453 0.26036 0.29093 -1.04233 0.34298 0.25343 0.02335 0.11743 0.00162 0.36810 -0.37976 0.50780 0.06672 -0.91715 -0.48730 0.48826 0.03155 -0.86076 -0.24179 -1.18352 -0.47320 0.64556 0.04103 -0.42302 -0.64210 -0.05911 -0.09118 -0.17207 -0.19346 -0.08064 0.20553 -0.03861 0.01322 0.11011 -0.22089 0.13154 -0.11995 0.03692 -0.14747 -0.03668 0.02913 0.00518 0.00768 0.03658 -0.04137 0.04395 -0.06205 -0.08726 0.04280 -0.03517 -0.06276 0.03805 -0.00002 -0.01149 -0.00129 0.01516 0.00261 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74960 1.22046 0.89776 1.08261 0.83594 0.25083 1.97720 1.97297 1.97046 0.00878 0.01110 0.01236 0.47662 0.41218 0.37677 0.14260 0.10259 0.07563 1.13094 0.86151 1.00760 0.95093 1.36072 1.30042 1.26591 0.53579 0.52205 0.50859 1.17421 0.81429 0.69563 0.81944 0.91152 0.90490 0.88721 0.25855 0.21543 0.19903 1.17422 0.81428 0.69722 0.80543 0.89494 0.90526 0.90049 0.18074 0.25972 0.24477 1.17422 0.81428 0.69702 0.80690 0.89374 0.90698 0.90030 0.17544 0.26651 0.24457 1.17432 0.81425 0.72224 0.61895 0.91557 0.85040 0.87629 0.18183 0.04188 0.13659 1.17432 0.81426 0.72295 0.61677 0.84273 0.91234 0.89090 0.01902 0.17258 0.14634 1.17432 0.81426 0.72293 0.61750 0.84298 0.91212 0.89077 0.01820 0.17307 0.14661 1.17432 0.81426 0.72518 0.60750 0.91816 0.84899 0.87906 0.19321 0.05093 0.12637 1.17432 0.81426 0.72473 0.60933 0.85101 0.91149 0.88378 0.04085 0.18547 0.14468 1.17432 0.81426 0.72473 0.60914 0.85145 0.91109 0.88378 0.04005 0.18560 0.14497 1.17426 0.81436 0.72486 0.68477 0.91563 0.89338 0.89064 0.22649 0.18548 0.18265 1.17426 0.81436 0.72489 0.68504 0.88244 0.91371 0.90336 0.16696 0.22469 0.20489 1.17426 0.81436 0.72487 0.68506 0.88118 0.91463 0.90375 0.16469 0.22616 0.20565 0.50576 0.25310 0.50544 0.25125 0.50590 0.26155 0.50498 0.25411 0.50508 0.25260 0.50566 0.26246 0.51363 0.28904 0.51368 0.28887 0.51399 0.29531 0.51238 0.26891 0.51242 0.26951 0.51409 0.29502 0.51363 0.29077 0.51357 0.29079 0.51386 0.29737 0.51365 0.29087 0.51365 0.29079 0.51384 0.29750 0.51078 0.28043 0.51106 0.26972 0.51076 0.28064 0.51059 0.27666 0.51124 0.27239 0.51084 0.28182 0.51085 0.28182 0.51123 0.27226 0.51058 0.27679 Mulliken charges: 1 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 Si F 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 1.423527 -0.444460 -0.880204 -0.877071 -0.879974 -0.332321 -0.312209 -0.312751 -0.337980 -0.339929 -0.339398 -0.692529 -0.694600 -0.694621 0.241136 0.243313 0.232552 0.240919 0.242322 0.231878 0.197332 0.197453 0.190701 0.218716 0.218071 0.190891 0.195596 0.195644 0.188762 0.195480 0.195561 0.188658 0.208796 0.219214 0.208604 0.212750 0.216369 0.207342 0.207330 0.216504 0.212629 0.00000 -4.41886875e-02 -7.05393840e-01 8.09958207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1123 -1.7929 2.0587 2.7323 -95.5703 -99.9610 -101.9493 -0.3278 0.3903 4.9580 3.5899 -0.8008 -2.7891 -0.3278 0.3903 4.9580 0.6951 -1.9132 -3.6466 -0.3142 4.5154 -2.4383 -0.5053 -7.6961 3.7877 0.3316 -5174.8294 -2414.1910 -470.1160 13.2393 0.9049 4.5167 23.3913 3.5011 -10.6604 -1235.0768 -924.3363 -499.5092 -8.4090 4.1331 0.8200 0 -861.9550835 6.23E-9 1.421E-5 2.6689737,-0.5953493,-2.0736244,-0.2436804,0.2902106,3.6861286 C01 [X(C12H27F1Si1)] -0.0441887 -0.7053938 0.8099582 @ -0.000010548 -0.000070769 0.000095856 0.000001424 0.000034659 -0.000037431 0.000014172 0.000028304 -0.000022681 0.000000639 0.000000753 -0.000036157 0.000005674 0.000009069 -0.000043679 0.000013130 0.000003336 0.000006605 -0.000010120 -0.000011818 0.000018303 0.000006090 0.000001294 0.000009121 0.000001845 -0.000003657 0.000008602 -0.000000151 -0.000003830 -0.000003436 0.000001863 -0.000000263 -0.000002866 -0.000003786 0.000013638 -0.000004143 -0.000008535 -0.000001255 -0.000003822 0.000008820 -0.000003648 0.000001039 -0.000008197 0.000007469 -0.000008509 -0.000008587 -0.000006965 0.000011448 -0.000011396 0.000006266 0.000014107 0.000005354 0.000000232 -0.000009267 -0.000000164 -0.000002807 0.000002587 0.000004492 -0.000005051 0.000009225 -0.000000035 -0.000004840 0.000001856 -0.000003544 0.000002521 -0.000003482 0.000002770 0.000000769 -0.000003982 0.000002556 0.000001129 -0.000001615 -0.000003776 0.000001160 -0.000000837 -0.000001072 0.000002813 0.000000377 -0.000001897 -0.000000493 -0.000001729 0.000001354 -0.000001923 0.000000427 0.000000675 0.000002228 -0.000000868 0.000001491 -0.000002431 -0.000000727 0.000000953 0.000000140 0.000001877 -0.000000160 0.000003342 -0.000000453 0.000004115 -0.000003998 -0.000001823 0.000000319 0.000004458 0.000003614 -0.000005148 -0.000002764 -0.000002721 0.000002052 -0.000003601 0.000003674 -0.000003717 -0.000002506 -0.000005211 0.000001105 0.000006352 0.000000434 -0.000002406 0.000006722 0.000001581 0.000003955 -0.000001342 -0.000002493 -0.000001608 -0.000002694 0.000007197 191.21230319999995 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiFCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000238539 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H27FSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.21230319999995 0 1 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiFCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18142.inp" -scrdir="/scratch/" chk=000238539-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238539 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 28 19 12 12 12 12 12 12 12 12 12 12 12 12 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 27.9769284 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.042026 0.010165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.849246e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.8684108146 202 456 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.21230319999995 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiFCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.743726 0.000000 1.908067 2.918231 0.000000 1.907603 2.907294 3.186110 0.000000 1.907323 2.914277 3.178865 3.174692 0.000000 2.903260 4.320088 1.552542 3.743201 3.664259 0.000000 2.913204 3.418226 3.604923 1.551095 4.564518 4.266656 0.000000 2.916770 3.452347 3.582136 4.567390 1.550915 4.114258 5.809325 0.000000 4.312934 5.500573 2.584038 5.152347 5.091016 1.547669 5.393699 5.258681 0.000000 4.317217 4.805812 5.077202 2.581696 5.753540 5.514973 1.546986 7.127066 6.592598 0.000000 4.319773 4.846150 5.049306 5.754472 2.580993 5.336638 7.125966 1.547111 6.423740 8.330399 0.000000 5.477022 6.854236 3.963990 6.087107 5.985034 2.576251 6.400683 6.188552 1.544012 7.402434 7.125680 0.000000 5.485988 5.740185 5.935795 3.961650 7.102329 6.419361 2.575377 8.381785 7.253246 1.544107 9.675334 8.081009 0.000000 5.490982 5.792919 5.902535 7.105701 3.961461 6.210970 8.383506 2.576027 7.042288 9.677676 1.544031 7.734689 10.953950 0.000000 2.498059 3.119085 1.108655 3.341287 4.112700 2.191492 3.252131 4.586233 2.817676 4.705938 6.091077 4.260555 5.308968 6.916398 0.000000 2.494599 3.064004 1.108796 4.109610 3.379798 2.191241 4.564338 3.282413 2.818612 6.079428 4.743324 4.256539 6.892706 5.337190 1.769338 0.000000 2.502199 3.862697 3.475926 1.110247 3.368757 3.550731 2.192901 4.821767 4.962482 2.834945 5.867525 5.640658 4.269520 7.273675 3.752233 4.477513 0.000000 2.483719 3.081814 4.108973 1.109826 3.316415 4.740097 2.184994 4.767208 6.197323 2.792091 5.792243 7.115085 4.238067 7.202536 4.319032 4.914790 1.772737 0.000000 2.484929 3.077908 4.103269 3.329461 1.109672 4.685747 4.767172 2.185500 6.151749 5.794120 2.801050 7.037914 7.196993 4.245096 4.921895 4.336407 3.616521 3.090272 0.000000 2.497636 3.863984 3.478109 3.350932 1.110523 3.478840 4.812865 2.191967 4.913747 5.860779 2.823384 5.545251 7.270454 4.260528 4.460592 3.830874 3.167527 3.575006 1.772422 0.000000 3.086476 4.636363 2.197637 3.309480 3.974748 1.110431 3.746815 4.761918 2.174208 4.786055 5.930958 2.794124 5.709518 6.973676 2.558528 3.111775 2.882031 4.346855 4.868019 3.633141 0.000000 3.083613 4.598334 2.196351 4.087236 3.208300 1.110400 4.933071 3.518390 2.174582 6.146745 4.530567 2.788564 7.210891 5.404613 3.110980 2.555379 3.782898 4.942270 4.273805 2.823413 1.776181 0.000000 3.124327 3.814247 3.176608 2.194220 4.875099 3.673438 1.110200 5.989041 4.582446 2.175563 7.373235 5.575331 2.792337 8.547046 2.625237 4.182861 2.543325 3.105627 5.301660 5.039017 3.121035 4.514880 0.000000 3.060589 2.955976 3.802942 2.187241 4.800806 4.793194 1.108617 5.895444 5.856089 2.178147 7.269810 7.032392 2.800413 8.436010 3.327704 4.584234 3.106036 2.555756 4.927043 5.276237 4.484165 5.484661 1.776123 0.000000 3.079088 3.010832 3.792152 4.823706 2.187663 4.667055 5.911410 1.108639 5.738515 7.284471 2.178343 6.845553 8.445125 2.802346 4.644335 3.327518 5.302578 4.951909 2.549233 3.106032 5.366049 4.272263 6.143966 5.787499 0.000000 3.116192 3.837850 3.138473 4.861904 2.194323 3.478823 5.976845 1.110214 4.409224 7.363880 2.175665 5.315449 8.537116 2.791973 4.187119 2.669415 5.026827 5.287225 3.106334 2.550339 4.300973 2.837590 5.949587 6.117723 1.775893 0.000000 4.599692 5.608159 2.807010 5.241478 5.717168 2.177418 5.155958 5.987356 1.108887 6.301337 7.270762 2.184402 6.740565 7.913185 2.585103 3.137676 5.149603 6.331201 6.721855 5.646601 2.524051 3.088227 4.209076 5.552939 6.334956 5.208017 0.000000 4.594143 5.570393 2.800055 5.762137 5.212602 2.177144 6.069325 5.053203 1.108917 7.385560 6.181932 2.184285 8.048423 6.572020 3.125040 2.578478 5.702934 6.751938 6.303831 5.164424 3.087809 2.529215 5.321564 6.382839 5.435809 4.082176 1.774617 0.000000 4.619051 5.442428 5.283176 2.803538 5.869378 5.408116 2.179714 7.304079 6.471673 1.109462 8.418538 7.066430 2.184208 9.814505 5.025887 6.354610 2.601824 3.098020 5.963941 5.764650 4.520805 5.969030 2.532021 3.092281 7.620866 7.489851 6.252011 7.366636 0.000000 4.579803 4.881124 5.682236 2.803266 5.814850 6.224562 2.176623 7.233515 7.427701 1.109076 8.335684 8.265021 2.182884 9.724705 5.423789 6.626023 3.160784 2.555276 5.642023 5.981073 5.551707 6.735849 3.088708 2.526750 7.341482 7.628895 7.222993 8.165902 1.775469 0.000000 4.590466 4.926335 5.664353 5.829873 2.803135 6.076861 7.243165 2.176661 7.286584 8.345696 1.109039 8.028235 9.730298 2.183131 6.649434 5.452846 6.006100 5.654544 2.565415 3.145215 6.557380 5.335941 7.648090 7.336451 2.526422 3.088732 8.075337 7.119169 8.474967 8.203346 0.000000 4.610007 5.468340 5.247809 5.851990 2.800873 5.217541 7.288446 2.179214 6.293451 8.404982 1.109486 6.770262 9.801150 2.184020 6.337001 5.080133 5.753044 5.939590 3.109967 2.586680 5.713231 4.272051 7.485862 7.592875 3.092017 2.532308 7.224988 6.151181 8.346158 8.450559 1.775367 0.000000 5.609766 7.061918 4.287638 6.343043 5.753657 2.845352 6.897241 5.838934 2.198598 7.919471 6.571916 1.106474 8.753902 7.124124 4.824321 4.478127 5.831446 7.290042 6.807042 5.199726 3.162966 2.603684 6.194576 7.551990 6.608675 4.946690 3.110246 2.548457 7.541353 8.692834 7.512765 6.101970 0.000000 6.431198 7.698389 4.781254 7.079852 6.992735 3.539371 7.267342 7.078053 2.203068 8.258331 8.005820 1.105418 8.802392 8.477330 4.945083 4.943627 6.676805 8.131339 8.063842 6.600536 3.808606 3.806679 6.365758 7.845262 7.674874 6.135659 2.530982 2.533923 7.943799 9.171571 8.953993 7.676525 1.786744 0.000000 5.610222 7.089045 4.289940 5.865635 6.212354 2.841894 6.099353 6.665135 2.198798 6.907803 7.607218 1.106515 7.557165 8.381847 4.489995 4.822937 5.281504 6.894034 7.193056 5.675949 2.605744 3.148079 5.259748 6.856964 7.367699 5.912823 2.552131 3.110414 6.443890 7.802717 8.425392 7.184831 1.786404 1.786842 0.000000 5.602440 5.515116 6.094744 4.283941 7.291186 6.814053 2.839201 8.477951 7.634942 2.197482 9.816817 8.618446 1.106241 11.030264 5.391912 6.943198 4.831368 4.470234 7.336951 7.618025 6.248938 7.632271 3.151387 2.611392 8.395771 8.673066 7.078966 8.320640 3.109458 2.548005 9.833812 10.063516 9.307928 9.312625 8.206400 0.000000 6.438375 6.725449 6.966898 4.779648 7.950956 7.354421 3.539055 9.297149 8.190687 2.203868 10.527977 8.909328 1.105562 11.857856 6.377810 7.950091 4.962015 4.918309 7.969988 8.052244 6.564159 8.105924 3.810273 3.815447 9.396314 9.494170 7.686064 9.035623 2.533118 2.530685 10.528575 10.605894 9.570459 9.628572 8.295629 1.787177 0.000000 5.638393 6.023743 5.725893 4.287356 7.338707 6.076256 2.844509 8.542416 6.705918 2.199056 9.891520 7.472493 1.106610 11.113892 4.992405 6.686758 4.486670 4.805949 7.592280 7.451978 5.351654 6.964380 2.607704 3.167369 8.646316 8.554165 6.081641 7.536296 2.550326 3.109585 10.066574 9.979317 8.239349 8.101398 6.921721 1.785943 1.787171 0.000000 5.636634 6.070324 5.684227 7.330656 4.286801 5.843734 8.534987 2.845356 6.465922 9.885268 2.198994 7.081910 11.106931 1.106599 6.698676 5.026829 7.439992 7.586676 4.812057 4.481338 6.698733 5.019503 8.554985 8.629437 3.170031 2.607606 7.375998 5.893011 9.982972 10.052757 3.109731 2.549801 6.435594 7.733492 7.822106 11.216244 12.045140 11.157317 0.000000 6.442442 6.778348 6.932463 7.952883 4.778973 7.140839 9.297733 3.539528 7.971063 10.529157 2.203768 8.541085 11.856947 1.105557 7.967737 6.410118 8.054509 7.973503 4.927496 4.949456 7.852974 6.260622 9.502486 9.386845 3.817011 3.810123 8.887728 7.518456 10.617769 10.521995 2.530721 2.533103 7.840147 9.279860 9.166099 11.962354 12.723786 12.051094 1.787078 0.000000 5.617022 5.580263 6.069445 7.309584 4.285454 6.623416 8.492515 2.840431 7.438304 9.831151 2.197797 8.296713 11.040435 1.106275 6.992863 5.401652 7.635443 7.361215 4.474923 4.824964 7.432738 5.953504 8.694430 8.399601 2.614161 3.150719 8.212039 6.899790 10.088257 9.841312 2.549033 3.109608 7.791202 9.007245 8.978679 11.005634 11.973150 11.232155 1.785843 1.787072 0.000000 C12H27FSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.21230319999995 AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:41SiFCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5325619 0.2723747 0.1984413 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 48579 LenC2= 9022 LenP2D= 27618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.43D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -861.449733891047 -861.597432711772 -0.147698820724 -861.948717607425 -0.351284895654 -861.948803437192 -0.000085829767 -861.954608133029 -0.005804695837 -861.954701746428 -0.000093613399 -861.954706653792 -0.000004907364 -861.955082126359 -0.000375472567 -861.955082285578 -0.000000159220 -861.955082321998 -0.000000036419 -861.955082359094 -0.000000037096 -861.955082360389 -0.000000001295 -861.955082360517 -0.000000000129 -861.955082360529 -0.000000000012 -861.955082361 14 8.577119868530e+02 -4.103622589038e+03 1.343087109010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391201. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 1.37D+02 3.50D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 9.90D+00 6.67D-01. 123 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.68D-02 1.51D-02. 122 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 3.67D-06 2.20D-04. 43 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 1.53D-10 2.24D-06. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 1.76D-14 3.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 537 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.129 0.082 152.414 0.016 2.158 129.131 236.495 0.045 231.280 -0.094 -0.336 222.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2281.600S 2018-01-11T11:00:15.000+01:00 -65.46996 -24.21113 -9.89986 -9.89278 -9.89254 -9.89215 -9.88858 -9.88831 -9.88331 -9.88274 -9.88268 -9.88237 -9.87915 -9.87887 -5.08912 -3.50299 -3.49783 -3.49772 -1.01491 -0.72035 -0.71393 -0.71322 -0.65992 -0.64660 -0.64618 -0.57504 -0.56253 -0.55624 -0.51971 -0.51587 -0.51275 -0.43672 -0.42238 -0.41763 -0.41321 -0.38204 -0.37961 -0.37641 -0.37088 -0.36751 -0.36125 -0.35517 -0.34883 -0.34821 -0.32836 -0.32389 -0.31463 -0.30723 -0.30628 -0.30448 -0.30276 -0.29598 -0.29573 -0.29111 -0.28681 -0.28266 -0.28167 -0.27696 -0.27571 -0.24073 -0.23775 0.02329 0.04966 0.06706 0.07178 0.08490 0.08860 0.09314 0.10349 0.11855 0.12283 0.12417 0.12640 0.12840 0.13793 0.14014 0.14875 0.14979 0.15451 0.15835 0.15968 0.16129 0.17629 0.17760 0.17824 0.17910 0.18210 0.18286 0.18451 0.19017 0.19595 0.20502 0.21116 0.21377 0.21532 0.22125 0.22276 0.23232 0.24051 0.25031 0.25499 0.26098 0.26840 0.27142 0.27786 0.28382 0.28422 0.29812 0.30120 0.30330 0.31945 0.32454 0.32619 0.32840 0.34072 0.34266 0.35275 0.35922 0.36126 0.37248 0.39858 0.41129 0.42523 0.43092 0.43933 0.44183 0.45188 0.45690 0.47964 0.48766 0.48915 0.51330 0.52140 0.53933 0.54307 0.58921 0.59567 0.62003 0.65272 0.65690 0.69335 0.83866 0.86202 0.86299 0.87077 0.90253 0.91661 0.94818 0.95093 0.95295 0.96272 0.97606 0.98624 0.98953 1.01870 1.02272 1.02722 1.04119 1.04167 1.04333 1.07281 1.08038 1.08416 1.08572 1.08978 1.09391 1.11568 1.12905 1.13442 1.14819 1.15384 1.17484 1.19427 1.19622 1.20193 1.20809 1.23224 1.24602 1.27177 1.31045 1.41140 1.42310 1.45609 1.88874 4.97850 4.99418 5.10005 5.66076 22.50334 22.52782 22.53179 22.60940 22.61423 22.61612 22.64678 22.65408 22.66277 22.66863 22.67735 22.67877 53.00535 143.01298 1-A. Mulliken charges: 1 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 Si F 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 1.423550 -0.444465 -0.880223 -0.877079 -0.879973 -0.332311 -0.312204 -0.312753 -0.337976 -0.339934 -0.339399 -0.692532 -0.694596 -0.694619 0.241140 0.243316 0.232551 0.240917 0.242322 0.231877 0.197332 0.197452 0.190699 0.218713 0.218070 0.190892 0.195595 0.195642 0.188763 0.195480 0.195561 0.188658 0.208796 0.219214 0.208605 0.212749 0.216368 0.207340 0.207330 0.216503 0.212628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si F C C C C C C C C C C C C 1.423550 -0.444465 -0.395767 -0.403611 -0.405774 0.062473 0.097208 0.096209 0.053261 0.044309 0.044821 -0.055917 -0.058138 -0.058158 0.00000 -4.14297406e-02 7.06314557e-01 -8.09308233e-01 1.81129387e+02 8.22653576e-02 1.52414041e+02 1.64970366e-02 2.15834119e+00 1.29130761e+02 -8.1464 -0.0014 0.0005 0.0007 2.8755 8.6690 23.7239 26.6245 44.9310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2577 26.4615 44.8549 46.0384 58.4446 73.6618 76.2847 89.3346 104.6752 117.3979 122.6951 134.6870 175.4490 196.6382 205.6938 208.6544 211.5391 229.0131 229.4267 233.1131 248.3128 317.7953 377.2603 392.2065 405.2919 421.1030 636.6816 678.0623 690.8474 708.5322 732.9187 733.6042 747.2807 764.1866 774.1952 802.4907 865.7700 879.0309 880.3839 889.6133 893.6499 896.0603 1011.2812 1013.0649 1019.6648 1020.9009 1032.4771 1040.8982 1065.0376 1065.1814 1069.9066 1087.4783 1090.9363 1096.8982 1200.0295 1201.4212 1204.2298 1211.3684 1212.6120 1220.1232 1269.1508 1270.5970 1274.8284 1295.9060 1298.9022 1300.1035 1301.5048 1303.3459 1305.3484 1344.4304 1348.1599 1349.5254 1390.3148 1390.4831 1390.6880 1424.5695 1431.2461 1437.2446 1464.6946 1466.3798 1468.2117 1474.3806 1474.9030 1476.4684 1476.9438 1477.0875 1477.9105 1485.9540 1486.2003 1487.2574 2952.9852 2957.8480 2959.4568 2962.4361 2964.4885 2970.0398 2970.4569 2971.4847 2972.5281 2972.6774 2972.9475 2981.2679 2993.5135 3000.4791 3001.3991 3016.1010 3018.3351 3023.8196 3037.7137 3039.8749 3042.5145 3068.7462 3069.1998 3069.5207 3072.3795 3072.4672 3072.6576 3.3513 3.5418 4.1235 2.0270 1.6844 1.5289 2.3595 2.8633 3.3127 2.3613 2.1985 2.0905 3.6296 2.0057 2.0323 4.1884 2.3619 1.3201 1.3231 1.2424 3.3841 3.6311 2.9512 2.9023 4.1715 3.0676 4.1943 1.3048 1.9387 1.2533 1.6538 1.3752 1.2608 1.3736 1.6650 6.3209 1.2513 1.5417 1.6867 1.8077 1.4720 1.4374 2.1564 3.6773 2.6697 1.6682 1.1567 1.1989 2.5994 2.5858 2.6406 1.8537 1.8858 1.9713 1.5357 1.5285 1.5046 1.3931 1.4223 1.3651 1.2018 1.1978 1.1924 1.0765 1.1702 1.0739 1.2068 1.3387 1.3348 1.5077 1.5115 1.5084 1.2144 1.2140 1.2143 1.0774 1.0793 1.0775 1.0685 1.0664 1.0655 1.0695 1.0703 1.0696 1.0424 1.0424 1.0426 1.0764 1.0777 1.0802 1.0586 1.0593 1.0595 1.0595 1.0593 1.0604 1.0577 1.0601 1.0380 1.0368 1.0369 1.0586 1.0988 1.0961 1.0964 1.1006 1.1005 1.1024 1.1029 1.1026 1.1015 1.1005 1.1005 1.1006 1.0995 1.0992 1.0996 0.0011 0.0015 0.0049 0.0025 0.0034 0.0049 0.0081 0.0135 0.0214 0.0192 0.0195 0.0223 0.0658 0.0457 0.0507 0.1074 0.0623 0.0408 0.0410 0.0398 0.1229 0.2161 0.2475 0.2630 0.4037 0.3205 1.0017 0.3535 0.5452 0.3707 0.5234 0.4361 0.4148 0.4726 0.5880 2.3983 0.5526 0.7019 0.7702 0.8429 0.6926 0.6800 1.2993 2.2236 1.6354 1.0244 0.7265 0.7653 1.7372 1.7286 1.7809 1.2916 1.3223 1.3975 1.3030 1.2999 1.2855 1.2045 1.2322 1.1974 1.1406 1.1394 1.1418 1.0651 1.1632 1.0695 1.2045 1.3399 1.3400 1.6056 1.6186 1.6185 1.3831 1.3830 1.3836 1.2883 1.3027 1.3114 1.3506 1.3510 1.3533 1.3698 1.3718 1.3738 1.3397 1.3400 1.3417 1.4003 1.4025 1.4078 5.4387 5.4605 5.4672 5.4782 5.4851 5.5110 5.4987 5.5150 5.4040 5.3981 5.3997 5.5433 5.8012 5.8138 5.8195 5.8988 5.9071 5.9390 5.9963 6.0032 6.0076 6.1063 6.1079 6.1100 6.1150 6.1138 6.1166 0.0829 0.0048 0.1160 0.7386 0.1766 0.1721 1.3408 1.3002 0.8769 0.3595 0.2869 0.0572 0.1182 1.9068 1.6850 5.3992 3.1053 0.7444 0.7779 0.0101 2.4825 4.8660 0.2011 1.0086 32.3239 8.1097 5.9674 6.3008 3.1011 3.0250 33.5932 57.8341 7.6486 14.2839 28.4348 61.7348 9.4254 2.2215 15.5130 21.2493 13.5504 23.3255 8.7090 6.1765 4.7562 8.6492 6.7975 7.4982 16.2074 20.9970 0.1937 59.6373 22.0897 1.3904 0.5831 0.2547 0.5139 11.6006 46.4601 10.4823 2.5169 1.5153 3.3327 0.0973 1.2064 0.1936 1.9542 4.5656 0.3157 0.1807 0.1392 0.8009 15.0665 12.5626 10.7069 2.4812 19.3960 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