Gaussian 09 GINC-KIMIK2019 CBGUSER 000257297 EM64L-G09RevD.01 16-Feb-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 312.2800999999998 0 1 AuxInfo=1/0/N:17,18,21,11,10,12,16,13,14,15,19,20,9,7,8,3,4,5,6,2,1/E:(1,2)(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,16.1,17.1,18.1,20.1/rA:41SS1O1O1O1ONNCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s11;s3s7s9;s4s8s9;s1s12;s13;s13;s5s7s8;s1s2s6;s6;s10;s10;s11;s11;s12;s12;s13;s16;s16;s17;s17;s17;s18;s18;s18;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14746.inp" -scrdir="/scratch/" chk=000257297.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 000257297 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 32 32 16 16 16 16 14 14 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 0 0 0 2 2 0 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 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 R41 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 17 18 18 18 21 21 21 16 20 20 14 15 19 20 21 14 19 37 15 19 38 10 12 14 15 11 22 23 13 24 25 16 26 27 17 18 28 29 30 31 32 33 34 35 36 39 40 41 1.813 1.767 1.6273 1.208 1.2113 1.2102 1.3256 1.4602 1.4246 1.4187 1.0345 1.4224 1.4212 1.0345 1.5491 1.5539 1.5357 1.5305 1.5312 1.1109 1.1135 1.547 1.1071 1.1074 1.5194 1.1106 1.1194 1.534 1.5324 1.1191 1.1169 1.1126 1.0951 1.0961 1.0955 1.0957 1.0958 1.0959 1.0993 1.0942 1.0944 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 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 16 20 14 14 19 15 15 19 10 10 10 12 12 14 9 9 9 11 11 22 10 10 10 13 13 24 9 9 9 16 16 26 11 11 11 17 17 18 3 3 7 4 4 8 1 1 1 12 12 29 13 13 13 31 31 32 13 13 13 34 34 35 5 5 7 1 1 2 6 6 6 39 39 40 1 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 21 19 37 37 19 38 38 12 14 15 14 15 15 11 22 23 22 23 23 13 24 25 24 25 25 16 26 27 26 27 27 17 18 28 18 28 28 7 9 9 8 9 9 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 8 8 2 6 6 39 40 41 40 41 41 104.805 121.0139 126.2038 117.3722 116.4234 126.2633 117.4033 116.3332 111.6532 107.0325 107.7784 105.7301 108.9404 115.757 113.4376 109.0877 108.6148 109.8272 109.9904 105.5754 111.5044 110.7985 110.2678 109.1049 109.014 105.9828 113.6804 109.0333 107.7884 110.6279 109.7463 105.6139 109.7515 111.3054 108.5314 110.4758 108.215 108.4785 117.6311 124.368 118.0008 117.2078 124.675 118.1146 109.5654 106.4279 110.6978 112.3202 111.8216 105.836 111.7492 111.0911 111.8588 107.214 107.6136 107.0591 111.2553 111.8548 111.7778 107.1961 107.2501 107.2416 122.4448 122.1389 115.414 128.4972 115.8784 115.6241 101.2522 110.3049 110.2967 110.87 110.8555 112.6915 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 20 20 20 16 16 21 21 20 20 20 19 19 37 37 14 14 37 37 19 19 38 38 15 15 38 38 12 12 12 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 12 12 15 15 10 10 12 12 14 14 9 9 9 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 11 11 11 18 18 18 28 28 28 11 11 11 17 17 17 28 28 28 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 16 16 16 20 20 20 20 21 21 21 14 14 14 14 19 19 19 19 15 15 15 15 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 29 30 2 6 1 2 39 40 41 3 9 3 9 5 8 5 8 4 9 4 9 5 7 5 7 11 22 23 11 22 23 11 22 23 16 26 27 16 26 27 16 26 27 3 7 3 7 3 7 4 8 4 8 4 8 13 24 25 13 24 25 13 24 25 17 18 28 17 18 28 17 18 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -86.1306 152.2012 37.6486 -0.4073 179.8134 0.2002 -179.6082 179.8493 -62.7047 62.4233 -177.8905 2.2607 1.8173 -178.0315 -179.1459 1.4 1.1438 -178.3104 178.8852 -1.6691 -1.2392 178.2065 178.8198 -1.7242 -1.057 178.399 -176.3506 60.8834 -53.722 -61.0928 176.1413 61.5359 64.0429 -58.723 -173.3284 -57.2392 178.8273 64.6414 -173.2941 62.7724 -51.4135 61.679 -62.2545 -176.4404 -65.0755 114.7622 54.0822 -126.0801 174.7667 -5.3956 64.7761 -114.6244 -56.5366 124.0629 -175.4718 5.1277 -179.4712 58.7957 -58.2207 -57.1144 -178.8475 64.1361 58.6639 -63.0693 179.9143 167.3233 -70.0627 49.247 -69.968 52.646 171.9557 45.3459 167.9599 -72.7304 -175.7155 -57.6581 61.1672 -52.6509 65.4065 -175.7682 63.4967 -178.4459 -59.6206 -60.193 -179.8871 60.5418 176.7028 57.0087 -62.5624 58.0795 -61.6146 178.8144 179.0059 -61.1395 59.1347 -58.798 61.0566 -178.6691 59.6646 179.5192 -60.2065 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-06 226 246 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= 15225 NPrTT= 75190 LenC2= 12879 LenP2D= 39377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.73D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00177 0.00253 0.00265 0.00320 0.00345 0.00420 0.00556 0.00595 0.00896 0.01035 0.01388 0.01405 0.01406 0.01436 0.02589 0.02672 0.03217 0.03424 0.03481 0.03514 0.03766 0.04018 0.04491 0.04688 0.04785 0.04804 0.04857 0.04896 0.05047 0.05385 0.05434 0.05515 0.05559 0.05593 0.06234 0.08013 0.08309 0.08350 0.08449 0.08671 0.10072 0.10709 0.11569 0.12179 0.12324 0.12408 0.13673 0.14869 0.15752 0.15975 0.15992 0.16000 0.16000 0.16000 0.16010 0.16020 0.16024 0.16039 0.16211 0.16461 0.16954 0.17796 0.19123 0.21578 0.22179 0.22652 0.22997 0.23278 0.24136 0.24978 0.25038 0.25051 0.25244 0.26089 0.26537 0.27120 0.27739 0.28100 0.28579 0.29117 0.29206 0.29222 0.29451 0.30538 0.31662 0.31697 0.31873 0.32213 0.32310 0.32490 0.32529 0.32859 0.32920 0.33746 0.33904 0.34129 0.34153 0.34160 0.34178 0.34261 0.34315 0.34531 0.34773 0.37424 0.39263 0.40762 0.41708 0.41898 0.42102 0.42530 0.42833 0.46505 0.61636 0.91962 0.99648 1.00470 RFO step: Lambda=-1.18552264D-06. 1 2 3 0.00254071 0.00000326 0.00000000 0.00001829 0.00001821 0.00001821 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 R41 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 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 3.56694 3.50488 3.17832 2.37532 2.38195 2.37194 2.60086 2.81096 2.66144 2.65425 1.93826 2.65868 2.65847 1.93839 2.95659 2.99631 2.91508 2.90479 2.91939 2.08807 2.08625 2.93557 2.09755 2.09856 2.90567 2.09321 2.08876 2.92326 2.92583 2.10004 2.07959 2.08265 2.09078 2.08927 2.09279 2.08956 2.09252 2.08769 2.07549 2.08632 2.08632 1.76280 2.12136 2.22687 2.03754 2.01874 2.22802 2.03806 2.01633 1.93267 1.89480 1.90957 1.82975 1.89505 2.00086 1.98749 1.88292 1.86751 1.90284 1.93202 1.88804 1.98013 1.92001 1.91050 1.89336 1.88733 1.86899 2.00008 1.90415 1.85322 1.91291 1.90743 1.88198 1.92226 1.95642 1.87831 1.93049 1.88635 1.88759 2.09158 2.13646 2.05478 2.08543 2.14236 2.05504 1.93007 1.83338 1.84351 1.97437 1.95481 1.91941 1.94493 1.93903 1.93191 1.88351 1.88238 1.87957 1.93135 1.93050 1.95929 1.88164 1.87611 1.88208 2.14726 2.14288 1.99303 2.20391 1.98658 2.09264 1.81554 1.92694 1.92731 1.93246 1.93210 1.92694 -1.50306 2.64443 0.61528 -0.03634 3.11692 0.00239 -3.12835 3.13812 -1.07131 1.06461 3.12093 -0.04871 -0.01104 3.10252 3.13917 -0.00746 -0.01196 3.12460 -3.07850 0.09070 0.01860 -3.09538 3.12144 -0.01514 0.02386 -3.11272 -3.03771 1.13088 -0.89710 -1.03791 3.13067 1.10270 1.15734 -0.95726 -2.98524 -0.97336 -3.12528 1.13388 -3.01365 1.11762 -0.90640 1.12348 -1.02844 -3.05246 -0.91369 2.25671 1.15241 -1.96037 -3.05463 0.11578 0.90301 -2.26716 -1.20814 1.90488 3.03594 -0.13422 -3.04837 1.11045 -0.93869 -0.94490 -3.06927 1.16478 1.12997 -0.99439 -3.04352 3.03097 -1.09489 0.97848 -1.11304 1.04428 3.11765 0.90829 3.06561 -1.14420 -3.10328 -1.05237 1.12877 -0.95608 1.09483 -3.00721 1.10285 -3.12943 -0.94828 -1.00369 -3.10472 1.09109 3.10716 1.00613 -1.08124 1.04382 -1.05721 3.13860 -3.10065 -1.01659 1.08648 -0.94795 1.13611 -3.04400 1.11464 -3.08448 -0.98141 0.00016 -0.00011 -0.00048 -0.00020 -0.00017 -0.00026 -0.00020 0.00001 0.00008 0.00007 0.00000 0.00008 0.00005 -0.00001 0.00004 -0.00007 -0.00008 -0.00010 -0.00011 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00005 0.00002 -0.00007 0.00002 0.00005 -0.00002 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 0.00001 -0.00005 -0.00005 -0.00010 -0.00004 -0.00005 0.00005 0.00000 -0.00007 0.00005 0.00003 0.00005 -0.00005 -0.00001 0.00003 -0.00007 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00009 0.00002 0.00006 0.00001 0.00003 -0.00002 -0.00005 0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00010 0.00002 0.00003 0.00002 0.00004 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00004 -0.00006 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00001 0.00003 0.00002 0.00008 -0.00004 0.00005 -0.00006 0.00000 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0.00525 0.00723 0.00385 0.00584 -0.00521 -0.00569 -0.00500 -0.00548 -0.00397 -0.00445 0.00061 0.00054 0.00048 0.00042 0.00035 0.00029 0.00066 0.00059 0.00052 0.00110 0.00096 0.00122 0.00121 0.00107 0.00133 0.00119 0.00105 0.00131 0.00158 0.00112 0.00160 0.00123 0.00077 0.00126 0.00139 0.00093 0.00142 -0.00030 -0.00036 -0.00023 -0.00035 -0.00040 -0.00028 -0.00039 -0.00044 -0.00032 -0.00023 -0.00019 -0.00017 -0.00049 -0.00045 -0.00043 -0.00049 -0.00044 -0.00043 0.00097 -0.00039 -0.00125 -0.00013 -0.00008 -0.00021 -0.00024 0.00012 0.00015 0.00014 -0.00001 0.00017 0.00008 -0.00004 0.00044 -0.00044 -0.00041 -0.00038 -0.00043 0.00006 0.00002 -0.00001 -0.00016 -0.00003 -0.00003 -0.00004 0.00013 0.00009 -0.00026 0.00009 0.00013 -0.00007 -0.00020 -0.00013 -0.00016 -0.00012 -0.00018 -0.00016 0.00003 -0.00017 -0.00016 -0.00084 -0.00024 -0.00027 0.00036 -0.00010 -0.00036 0.00031 0.00014 0.00009 0.00010 -0.00025 0.00034 -0.00034 0.00008 0.00010 -0.00034 -0.00026 0.00004 0.00026 0.00018 0.00011 0.00044 -0.00009 -0.00024 -0.00027 0.00004 -0.00044 0.00007 0.00053 -0.00025 0.00014 -0.00001 -0.00050 0.00053 0.00021 -0.00023 -0.00006 0.00005 -0.00015 0.00011 0.00001 -0.00020 -0.00004 0.00025 -0.00070 -0.00047 0.00009 0.00005 0.00049 0.00047 0.00024 -0.00007 -0.00007 0.00001 0.00003 -0.00014 -0.00021 0.00030 0.00019 -0.00002 -0.00013 -0.00014 -0.00020 -0.00006 0.00025 0.00002 -0.00023 0.00022 -0.00011 -0.00006 -0.00011 -0.00005 -0.00007 0.00037 0.00191 0.00252 0.00216 0.00170 0.00025 0.00045 -0.00089 0.00026 0.00011 0.00046 -0.00147 -0.00262 -0.00003 -0.00118 0.00090 0.00022 -0.00053 -0.00120 -0.00268 -0.00302 -0.00004 -0.00039 0.00217 0.00284 -0.00044 0.00024 0.00164 0.00176 0.00185 0.00215 0.00227 0.00236 0.00215 0.00227 0.00237 -0.00187 -0.00129 -0.00159 -0.00222 -0.00164 -0.00194 -0.00233 -0.00175 -0.00205 0.00083 0.00202 0.00116 0.00235 0.00102 0.00221 -0.00009 0.00027 0.00016 0.00052 -0.00009 0.00027 -0.00021 -0.00029 -0.00054 -0.00054 -0.00063 -0.00088 -0.00014 -0.00022 -0.00047 0.00130 0.00101 0.00152 0.00176 0.00147 0.00198 0.00153 0.00124 0.00175 0.00066 -0.00037 0.00070 0.00025 -0.00078 0.00029 0.00018 -0.00085 0.00021 -0.00209 -0.00222 -0.00195 -0.00226 -0.00238 -0.00211 -0.00215 -0.00228 -0.00200 -0.00157 -0.00154 -0.00139 -0.00200 -0.00197 -0.00182 -0.00218 -0.00215 -0.00200 3.56791 3.50449 3.17707 2.37519 2.38187 2.37173 2.60062 2.81108 2.66159 2.65439 1.93825 2.65886 2.65855 1.93835 2.95703 2.99587 2.91467 2.90440 2.91895 2.08813 2.08627 2.93556 2.09738 2.09853 2.90565 2.09318 2.08889 2.92335 2.92557 2.10013 2.07973 2.08259 2.09058 2.08914 2.09264 2.08943 2.09235 2.08753 2.07552 2.08615 2.08616 1.76196 2.12112 2.22660 2.03790 2.01863 2.22766 2.03837 2.01647 1.93276 1.89491 1.90933 1.83009 1.89471 2.00094 1.98759 1.88258 1.86725 1.90288 1.93229 1.88822 1.98024 1.92045 1.91041 1.89312 1.88705 1.86903 1.99964 1.90422 1.85374 1.91266 1.90757 1.88197 1.92177 1.95695 1.87853 1.93025 1.88629 1.88764 2.09143 2.13658 2.05479 2.08523 2.14233 2.05529 1.92937 1.83292 1.84360 1.97442 1.95529 1.91988 1.94516 1.93896 1.93184 1.88352 1.88241 1.87943 1.93115 1.93080 1.95948 1.88162 1.87598 1.88194 2.14707 2.14282 1.99328 2.20392 1.98635 2.09287 1.81543 1.92689 1.92719 1.93241 1.93202 1.92731 -1.50115 2.64695 0.61744 -0.03463 3.11718 0.00284 -3.12924 3.13838 -1.07119 1.06507 3.11946 -0.05133 -0.01107 3.10133 3.14007 -0.00723 -0.01249 3.12339 -3.08118 0.08767 0.01856 -3.09577 3.12361 -0.01229 0.02342 -3.11248 -3.03607 1.13263 -0.89525 -1.03576 3.13294 1.10506 1.15949 -0.95499 -2.98287 -0.97523 -3.12656 1.13229 -3.01587 1.11598 -0.90835 1.12115 -1.03019 -3.05452 -0.91287 2.25873 1.15357 -1.95802 -3.05361 0.11798 0.90292 -2.26689 -1.20797 1.90540 3.03586 -0.13395 -3.04858 1.11016 -0.93923 -0.94545 -3.06989 1.16390 1.12984 -0.99461 -3.04399 3.03227 -1.09388 0.98001 -1.11128 1.04575 3.11964 0.90981 3.06685 -1.14245 -3.10262 -1.05274 1.12947 -0.95583 1.09405 -3.00692 1.10302 -3.13028 -0.94807 -1.00578 -3.10694 1.08915 3.10491 1.00375 -1.08335 1.04167 -1.05949 3.13660 -3.10222 -1.01813 1.08510 -0.94995 1.13414 -3.04582 1.11246 -3.08663 -0.98341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000056 0.009666 0.002541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.580849e-06 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 R41 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 17 18 18 18 21 21 21 16 20 20 14 15 19 20 21 14 19 37 15 19 38 10 12 14 15 11 22 23 13 24 25 16 26 27 17 18 28 29 30 31 32 33 34 35 36 39 40 41 1.8875 1.8547 1.6819 1.257 1.2605 1.2552 1.3763 1.4875 1.4084 1.4046 1.0257 1.4069 1.4068 1.0258 1.5646 1.5856 1.5426 1.5371 1.5449 1.105 1.104 1.5534 1.11 1.1105 1.5376 1.1077 1.1053 1.5469 1.5483 1.1113 1.1005 1.1021 1.1064 1.1056 1.1075 1.1057 1.1073 1.1048 1.0983 1.104 1.104 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 16 20 14 14 19 15 15 19 10 10 10 12 12 14 9 9 9 11 11 22 10 10 10 13 13 24 9 9 9 16 16 26 11 11 11 17 17 18 3 3 7 4 4 8 1 1 1 12 12 29 13 13 13 31 31 32 13 13 13 34 34 35 5 5 7 1 1 2 6 6 6 39 39 40 1 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 21 19 37 37 19 38 38 12 14 15 14 15 15 11 22 23 22 23 23 13 24 25 24 25 25 16 26 27 26 27 27 17 18 28 18 28 28 7 9 9 8 9 9 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 8 8 2 6 6 39 40 41 40 41 41 101.0009 121.5449 127.5905 116.7423 115.6652 127.6563 116.7723 115.527 110.7339 108.5642 109.4105 104.8367 108.5781 114.6408 113.8748 107.8836 107.0004 109.0246 110.6967 108.1766 113.4529 110.0087 109.4634 108.4818 108.1358 107.0853 114.596 109.0997 106.1816 109.6019 109.2874 107.8296 110.1376 112.0944 107.6194 110.6087 108.08 108.1511 119.8387 122.4104 117.7305 119.4865 122.7483 117.7453 110.585 105.0451 105.6253 113.1229 112.0023 109.974 111.436 111.0983 110.6901 107.917 107.8525 107.6917 110.6583 110.6097 112.2592 107.8101 107.493 107.8353 123.0292 122.7777 114.1924 126.2745 113.8225 119.8997 104.0225 110.4058 110.4265 110.7219 110.7011 110.4054 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 20 20 20 16 16 21 21 20 20 20 19 19 37 37 14 14 37 37 19 19 38 38 15 15 38 38 12 12 12 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 12 12 15 15 10 10 12 12 14 14 9 9 9 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 11 11 11 18 18 18 28 28 28 11 11 11 17 17 17 28 28 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 16 16 16 20 20 20 20 21 21 21 14 14 14 14 19 19 19 19 15 15 15 15 19 19 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 12 29 30 2 6 1 2 39 40 41 3 9 3 9 5 8 5 8 4 9 4 9 5 7 5 7 11 22 23 11 22 23 11 22 23 16 26 27 16 26 27 16 26 27 3 7 3 7 3 7 4 8 4 8 4 8 13 24 25 13 24 25 13 24 25 17 18 28 17 18 28 17 18 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -86.1191 151.5146 35.2531 -2.0819 178.5866 0.137 -179.2414 179.8009 -61.3813 60.9974 178.8161 -2.7906 -0.6323 177.7611 179.8611 -0.4272 -0.6854 179.0262 -176.3853 5.1965 1.0659 -177.3523 178.8452 -0.8672 1.3669 -178.3455 -174.0478 64.7945 -51.3998 -59.4681 179.3742 63.1798 66.3105 -54.8472 -171.0415 -55.7694 -179.0652 64.9666 -172.6692 64.0351 -51.9332 64.3708 -58.925 -174.8933 -52.3508 129.3001 66.0284 -112.3207 -175.0172 6.6336 51.7385 -129.8987 -69.2211 109.1418 173.9467 -7.6905 -174.659 63.6241 -53.7828 -54.139 -175.856 66.7371 64.7428 -56.9742 -174.3811 173.6619 -62.7327 56.0629 -63.7726 59.8328 178.6284 52.0409 175.6464 -65.558 -177.8051 -60.2966 64.6737 -54.7793 62.7292 -172.3005 63.1885 -179.303 -54.3327 -57.5073 -177.8874 62.515 178.0274 57.6473 -61.9503 59.8063 -60.5738 179.8286 -177.6543 -58.2464 62.2509 -54.3135 65.0944 -174.4083 63.8642 -176.7278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 312.2800999999998 AuxInfo=1/0/N:17,18,21,11,10,12,16,13,14,15,19,20,9,7,8,3,4,5,6,2,1/E:(1,2)(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,16.1,17.1,18.1,20.1/rA:41SS1O1O1O1ONNCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s11;s3s7s9;s4s8s9;s1s12;s13;s13;s5s7s8;s1s2s6;s6;s10;s10;s11;s11;s12;s12;s13;s16;s16;s17;s17;s17;s18;s18;s18;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1.422412 1.530453 2.487918 3.032849 2.510136 4.426626 2.596795 0.000000 1.812977 3.278427 4.332787 2.892264 6.390327 4.070018 4.937144 4.370909 2.572913 3.053742 4.506185 1.519431 5.409044 3.855636 3.033330 0.000000 8.503497 7.829433 5.818153 5.618573 6.436084 10.029924 5.673923 5.581259 5.084066 3.876465 2.520000 6.413017 1.533986 5.384921 5.273799 6.751547 0.000000 7.405393 5.990597 4.663290 5.907903 7.085990 8.386686 5.518683 6.088492 4.535262 3.127883 2.542513 5.481678 1.532419 4.707456 5.410998 5.891232 2.519133 0.000000 6.619106 7.680285 3.587922 3.588457 1.210165 8.792260 1.418722 1.421214 2.991440 4.006990 3.860040 4.130090 5.365239 2.535719 2.536649 5.225605 5.795489 6.185489 0.000000 1.766981 1.627285 5.621334 5.727881 8.804634 1.325579 7.001257 7.034692 4.896885 5.115664 6.637730 3.511316 7.229611 5.718688 5.768280 2.836597 8.732297 7.180369 7.639199 0.000000 2.869179 3.889586 7.499227 7.318709 10.303592 1.460185 8.698826 8.610430 6.834505 7.344925 8.875509 5.308025 9.582613 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AuxInfo=1/0/N:17,18,21,11,10,12,16,13,14,15,19,20,9,7,8,3,4,5,6,2,1/E:(1,2)(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,16.1,17.1,18.1,20.1/rA:41SS1O1O1O1ONNCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s11;s3s7s9;s4s8s9;s1s12;s13;s13;s5s7s8;s1s2s6;s6;s10;s10;s11;s11;s12;s12;s13;s16;s16;s17;s17;s17;s18;s18;s18;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155937 0.000000 5.592061 5.122834 0.000000 4.742624 5.980675 4.873265 0.000000 7.601527 8.752139 4.645294 4.640931 0.000000 2.719603 2.651568 6.780219 7.217208 9.811617 0.000000 6.207476 6.741626 2.307624 4.103358 2.338839 8.065168 0.000000 5.830676 7.062161 4.099367 2.305208 2.338054 8.224739 2.360381 0.000000 4.298697 4.688516 2.457249 2.459234 4.249144 6.257882 2.526845 2.521077 0.000000 4.853384 4.370556 2.961602 2.977545 5.422416 6.461016 3.655753 3.666118 1.564559 0.000000 6.380811 5.759626 3.458489 3.589859 5.328806 7.975058 3.813310 3.888370 2.605959 1.544873 0.000000 2.822759 3.695304 3.005029 3.110191 5.169883 4.805710 3.483548 3.508837 1.585578 2.591989 3.991324 0.000000 7.227236 6.108627 4.696622 4.666096 6.810075 8.547141 5.339567 5.344657 3.994684 2.590378 1.553436 5.181622 0.000000 5.279727 5.405282 1.256967 3.773328 3.659428 6.942241 1.408376 2.845141 1.542592 2.522733 3.036871 2.479167 4.500748 0.000000 4.805229 5.847383 3.767723 1.260474 3.658256 7.162230 2.846896 1.406915 1.537148 2.531633 3.121766 2.535724 4.489031 2.592228 0.000000 1.887542 3.248740 4.418004 3.054156 6.317174 4.166519 4.878795 4.324896 2.628270 3.085378 4.571477 1.537616 5.472006 3.896295 3.112587 0.000000 8.684138 7.646100 5.660622 5.579062 7.118877 10.085367 5.977878 5.965048 5.139022 3.937521 2.541799 6.496647 1.546921 5.428046 5.390576 6.878051 0.000000 7.365443 5.598600 4.716105 5.764200 7.767511 8.197490 5.964804 6.409235 4.599348 3.125656 2.572869 5.509606 1.548280 4.915726 5.481337 5.820717 2.544835 0.000000 6.524479 7.534795 3.634494 3.635525 1.255178 8.707502 1.404567 1.406803 2.994234 4.199320 4.259900 3.984864 5.785824 2.523834 2.525242 5.145995 6.287718 6.696139 0.000000 1.854705 1.681895 5.678549 5.933304 8.694553 1.376317 6.921386 7.004120 4.957297 5.102574 6.623034 3.573780 7.219629 5.752043 5.876997 2.887703 8.753267 6.966333 7.543157 0.000000 2.935172 4.048064 7.651865 7.677662 10.150104 1.487496 8.641421 8.626688 6.981333 7.423567 8.965698 5.430727 9.665709 7.677964 7.680149 4.743873 11.187194 9.463917 9.136279 2.499803 0.000000 4.549099 4.224106 3.993583 2.645544 6.060998 6.253620 4.528281 4.023578 2.174980 1.104959 2.172662 2.837937 2.782998 3.472096 2.698703 2.743097 4.180840 3.423805 4.846153 4.880021 7.182234 0.000000 4.769797 3.646369 2.697652 3.964536 6.112636 5.933705 4.074386 4.549580 2.162564 1.103996 2.193395 2.712226 2.891524 2.741699 3.462899 3.252842 4.327693 2.836810 4.889239 4.628564 7.039238 1.789082 0.000000 6.892313 6.154506 2.912239 4.334284 5.036962 8.360951 3.376711 4.066511 2.889931 2.189094 1.109974 4.298662 2.176787 2.714691 3.590020 5.173091 2.794528 2.799441 4.057639 7.053692 9.368477 3.094003 2.517686 0.000000 6.699584 6.531016 4.063383 3.086646 4.806507 8.578069 3.765020 3.307484 2.804640 2.182466 1.110510 4.305250 2.172636 3.338005 2.732501 4.827607 2.692685 3.514066 3.838542 7.209481 9.446502 2.549429 3.102990 1.785934 0.000000 2.950274 4.483246 3.357975 3.417398 4.755316 5.077487 3.353284 3.355786 2.211423 3.543866 4.803342 1.107681 6.116599 2.728046 2.754423 2.175775 7.338360 6.520869 3.703545 4.020047 5.432977 3.826425 3.739143 5.002830 4.968555 0.000000 3.022252 3.077014 2.598441 4.120236 5.763302 4.367892 3.777219 4.367590 2.170859 2.818456 4.212081 1.105325 5.287465 2.576082 3.465734 2.169969 6.654793 5.305864 4.592969 3.195195 5.181872 3.240042 2.490883 4.353390 4.765043 1.788424 0.000000 6.971334 5.983951 5.375089 4.392959 7.270059 8.354632 5.920452 5.530141 4.215836 2.779876 2.166387 5.252138 1.111294 5.048388 4.519100 5.229583 2.166784 2.168907 6.211966 7.025959 9.435648 2.512931 3.197164 3.079702 2.511566 6.221650 5.477669 0.000000 2.419143 4.248973 5.082921 2.407448 6.154230 4.962006 5.090207 4.006239 2.927839 3.466210 4.785814 2.214566 5.701114 4.329166 2.830919 1.100474 6.999762 6.298580 5.054308 3.772497 5.329266 2.943910 3.924998 5.498423 4.797088 2.574382 3.110621 5.335443 0.000000 2.428586 2.657995 4.611398 3.432387 6.994013 4.129680 5.397296 4.940743 2.945632 2.808262 4.285679 2.201956 4.905423 4.250765 3.600046 1.102092 6.385216 5.109092 5.772512 2.779968 4.969158 2.261130 2.815050 4.984890 4.690395 3.104595 2.500283 4.568612 1.803950 0.000000 8.858565 8.192836 6.038095 5.226447 6.733584 10.507587 5.939160 5.580985 5.210680 4.202927 2.784704 6.648619 2.206367 5.586011 5.140934 6.994755 1.106395 3.517835 5.999799 9.146344 11.510375 4.350844 4.828163 3.153697 2.468971 7.401341 6.976109 2.520836 6.948881 6.608672 0.000000 9.374561 8.114751 6.602902 6.437986 8.217915 10.625987 7.063295 7.013206 6.093374 4.773851 3.513796 7.363937 2.201495 6.448513 6.366598 7.612358 1.105591 2.786347 7.385398 9.321928 11.784510 4.877542 5.055126 3.811459 3.716543 8.264181 7.476572 2.520390 7.742076 7.003455 1.788592 0.000000 9.128099 8.014661 5.407140 6.116770 6.928333 10.461838 5.754028 6.113837 5.341907 4.285414 2.814528 6.749823 2.197724 5.310257 5.713116 7.348312 1.107459 2.815606 6.185706 9.150179 11.580409 4.772161 4.563064 2.611171 3.055002 7.529054 6.811138 3.096909 7.554204 6.930369 1.789369 1.786889 0.000000 8.194151 6.245665 5.803439 6.618251 8.780121 8.879018 7.044893 7.399967 5.653395 4.139177 3.533006 6.523643 2.197228 6.019320 6.454963 6.696542 2.753872 1.105746 7.733137 7.693447 10.189271 4.267459 3.863069 3.798496 4.348605 7.560042 6.316281 2.538175 7.140979 5.890817 3.777081 2.535517 3.110402 0.000000 7.786671 5.966347 4.318309 6.258577 7.582658 8.536279 5.698662 6.527226 4.759620 3.483102 2.817457 5.718638 2.197790 4.718276 5.763863 6.285056 2.840738 1.107315 6.578117 7.342623 9.811424 4.064740 3.074518 2.588312 3.803903 6.653432 5.394209 3.097182 6.842550 5.686715 3.857881 3.194881 2.661702 1.788246 0.000000 6.509909 4.536056 4.490992 5.590519 7.926837 7.158706 5.977156 6.419250 4.305098 2.835493 2.873087 4.924650 2.216644 4.760394 5.345139 5.109775 3.520649 1.104759 6.772455 5.961532 8.459885 3.026492 2.270988 3.212412 3.889137 5.987830 4.619856 2.511963 5.702696 4.311790 4.386943 3.787774 3.854419 1.782570 1.787735 0.000000 6.958383 7.343457 2.501434 5.127103 2.536209 8.633412 1.025682 3.279620 3.449497 4.466449 4.500527 4.284829 5.959641 2.082204 3.871995 5.752310 6.483267 6.455210 2.067062 7.560117 9.212877 5.417876 4.734715 3.853489 4.527682 4.088872 4.394965 6.657470 6.041189 6.259548 6.502194 7.560230 6.096037 7.523274 6.025229 6.517395 0.000000 6.373498 7.854990 5.123340 2.496060 2.531801 8.898969 3.278259 1.025751 3.443611 4.480219 4.606254 4.325856 5.962345 3.870219 2.081272 4.926527 6.455169 7.154604 2.067600 7.698205 9.197364 4.672832 5.436113 4.872236 3.849072 4.099561 5.266554 6.040285 4.402596 5.568818 5.915471 7.471216 6.670201 8.090677 7.340215 7.210126 4.109245 0.000000 4.023359 4.696760 8.488921 8.763083 11.152137 2.051979 9.594803 9.687713 7.987482 8.378279 9.911596 6.442743 10.555699 8.613375 8.746916 5.801207 12.088615 10.246439 10.148260 3.336152 1.098300 8.155803 7.914348 10.282330 10.444338 6.449311 6.098505 10.337728 6.414552 5.955191 12.463151 12.650162 12.463909 10.929163 10.568159 9.210565 10.114421 10.276056 0.000000 2.835386 4.418110 7.243406 7.456031 9.493838 2.139330 8.079767 8.145105 6.674955 7.332400 8.862522 5.090497 9.719665 7.237700 7.339750 4.639609 11.205836 9.595003 8.553523 2.829272 1.104035 7.206666 6.999966 9.184288 9.294600 4.889273 4.871171 9.573522 5.208096 5.082993 11.486445 11.888633 11.530481 10.407444 9.859768 8.645364 8.596842 8.712574 1.811972 0.000000 2.832412 4.408977 8.105169 7.441918 10.278722 2.139589 8.914833 8.604352 7.104497 7.521745 9.060624 5.594083 9.725226 7.981832 7.618896 4.653600 11.235837 9.645843 9.265084 2.827071 1.104034 7.133741 7.264020 9.576138 9.450775 5.609866 5.541466 9.379680 5.042070 4.876896 11.483678 11.810507 11.719934 10.339608 10.099254 8.659771 9.576562 9.077339 1.811744 1.813214 0.000000 0.3156498 0.1480420 0.1179402 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= 249 251 251 251 253 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 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= 15225 NPrTT= 75190 LenC2= 12825 LenP2D= 39060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.72D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1712.05241690223 -1711.72854263726 0.323874264974 -1712.43524533205 -0.706702694793 -1712.56166027001 -0.126414937963 -1712.59469681822 -0.033036548212 -1712.60885129336 -0.014154475139 -1712.60971339027 -0.000862096910 -1712.60974229711 -0.000028906842 -1712.60975277701 -0.000010479892 -1712.60999551088 -0.000242733874 -1712.60999510718 0.000000403697 -1712.60999589685 -0.000000789668 -1712.60999615286 -0.000000256011 -1712.60999618792 -0.000000035061 -1712.60999618915 -0.000000001226 -1712.60999618927 -0.000000000125 -1712.60999618920 0.000000000078 -1712.60999618925 -0.000000000057 -1712.60999619 18 1.707408857355e+03 -8.127467998420e+03 2.659861786982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.31268252e-01 8.49802622e-01 -5.46823872e-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 16 16 8 8 8 8 7 7 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 -0.018936236 0.028244013 -0.012526833 0.037573665 -0.036921515 0.001384552 -0.014303856 -0.041223729 0.058989403 -0.039050039 -0.008381795 -0.061292989 0.047829987 0.047215848 0.001398601 -0.035730076 0.002457382 0.013904091 -0.005039424 0.001101743 -0.013958477 0.000658720 -0.006450139 0.013682058 0.000936014 0.002526067 0.003002070 -0.006215227 -0.011466317 0.001029165 0.000318656 -0.002203083 -0.004221870 0.000122194 -0.001007072 0.014725095 0.001361337 0.002590961 -0.003837443 0.022064185 0.043782468 -0.046161758 0.044529868 0.019111846 0.048313062 0.014876169 -0.006019152 -0.020994820 0.000369376 -0.003325689 -0.003502606 -0.003869692 -0.003477000 0.000886657 -0.041237491 -0.040577905 -0.000887587 0.013033287 -0.002809382 -0.003168702 -0.015152386 -0.004730140 0.008251036 0.003823391 0.002576446 0.000797977 0.000729741 0.005986101 -0.001294254 0.000767373 -0.001249613 0.001717452 -0.000671865 0.000360679 -0.001948784 -0.000840089 -0.000524766 -0.002750706 0.002351793 0.002807621 -0.007421945 0.002859498 0.002196618 0.003440069 -0.003366861 -0.003021438 0.009851615 -0.005990308 0.003858880 0.006048974 0.000016105 0.004940957 -0.005549096 0.001353117 -0.006243463 -0.001936064 0.003980471 0.002530186 0.006083504 0.001020440 -0.005844102 -0.002652379 0.005443517 0.003238263 0.004178481 -0.005379335 -0.001165137 0.002670994 -0.004474261 -0.001040992 -0.006694047 -0.001281042 -0.004676744 0.006436444 -0.003461136 0.005994782 -0.001387441 0.000598229 0.006754201 0.000441893 -0.001617808 0.004084111 -0.005045389 0.061292989 0.017223847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1712.63721419022 -1712.63725265144 -0.000038461214 -1712.63725054652 0.000002104915 -1712.63725321570 -0.000002669178 -1712.63725324278 -0.000000027080 -1712.63725326709 -0.000000024307 -1712.63725326811 -0.000000001020 -1712.63725326813 -0.000000000021 -1712.63725326819 -0.000000000065 -1712.63725327 9 1.706234953483e+03 -8.073372675335e+03 2.633543151968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 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 -88.121188 -88.062182 -18.835873 -18.784274 -18.782961 -18.780413 -14.081791 -14.080875 -10.080498 -10.050241 -10.048214 -10.033014 -9.973181 -9.969555 -9.945385 -9.935075 -9.912913 -9.905336 -9.900357 -9.882147 -9.879348 -7.722269 -7.664241 -5.745076 -5.739889 -5.732788 -5.687445 -5.681007 -5.675040 -1.022165 -1.010130 -0.994549 -0.992299 -0.907184 -0.870739 -0.788129 -0.761794 -0.733405 -0.716790 -0.671315 -0.661907 -0.651687 -0.636584 -0.621081 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31.425635 31.446508 41.470699 41.495469 41.531799 41.556839 191.556868 191.715549 121.096041 121.096068 29.116079 29.117449 29.116654 29.116620 22.043025 22.043060 15.959075 15.956174 15.955828 15.959346 15.958142 15.956544 15.956167 15.956893 15.956541 15.959998 15.957113 15.956996 15.957118 18.392636 18.391049 17.452817 17.461233 17.471485 17.450039 17.462757 17.469506 2.290719 2.575314 2.547675 2.586014 2.355849 2.218252 1.520506 1.858614 1.426196 1.780424 1.621251 1.806451 2.081168 1.753569 1.881035 1.337016 1.513602 1.399568 1.487089 1.670577 1.815994 1.229961 1.641195 1.273277 1.433672 1.241546 1.312804 1.153680 1.565355 2.179878 1.623000 1.560547 2.271848 1.562558 1.665866 1.226412 1.372636 1.774726 1.509368 1.343564 1.379826 1.499393 1.050454 1.478872 1.635030 1.383792 1.199835 2.070016 1.278144 1.305429 1.661673 1.696501 2.220132 2.383954 2.238456 2.095936 2.460915 1.956238 1.911650 2.236165 2.087578 2.228891 2.108269 2.472431 2.504661 2.201308 1.423170 1.478899 1.441574 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2.584269 2.699961 2.622168 2.828352 2.886674 2.832643 2.638402 2.728167 2.650781 2.748920 2.796314 2.782481 2.883577 2.854371 2.804985 2.719146 3.004750 2.870867 2.764166 3.041484 3.005101 3.631160 3.294375 3.152850 5.096173 5.230409 5.191496 5.302619 13.858876 13.873170 13.850757 13.886695 13.900484 13.875123 29.692453 29.763315 57.398229 57.391887 57.406255 57.397027 57.392825 57.413331 57.408076 57.408565 57.397510 57.392523 57.393083 57.383355 57.376201 80.073717 80.076176 105.845955 105.846453 105.841768 105.840044 495.081639 495.284367 1.706234953483D+03 PT6486.800S 2018-02-16T10:49:48.000+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 S S O O O O N N 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 0.281638 0.092072 -0.165289 -0.191842 -0.185437 -0.119312 -0.407831 -0.411017 0.140085 -0.517423 -0.386007 -0.410927 -0.019311 0.136523 0.163670 -0.793927 -0.737124 -0.720847 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22730 0.97840 1.00723 1.08561 0.83657 1.79501 1.79682 1.80274 0.21131 0.21123 0.21032 0.65666 0.67667 0.75199 0.50683 0.56654 0.73487 0.74106 1.22734 0.97771 1.00920 1.07254 0.88585 1.79995 1.79486 1.80082 0.21097 0.21230 0.21136 0.71415 0.64307 0.71665 0.62809 0.49455 0.78576 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0.82194 0.88998 0.12618 0.10216 0.08037 1.17435 0.81409 0.71782 0.83373 0.75207 0.97334 0.91211 0.08792 0.29222 0.20177 1.17427 0.81430 0.72491 0.69872 0.86839 0.91779 0.91332 0.14344 0.23624 0.22757 1.17426 0.81434 0.72469 0.69836 0.91951 0.89100 0.89263 0.23960 0.18124 0.17858 1.17446 0.81445 0.79671 0.12999 0.81173 0.84813 0.84388 0.12632 0.09282 0.20804 1.17475 0.81405 0.79572 0.58668 0.79999 0.88527 0.76484 0.08678 0.18339 0.25281 1.17437 0.81432 0.75246 0.69179 0.83258 0.81496 0.98239 0.13771 0.12008 0.19535 0.51135 0.25223 0.51033 0.22819 0.51317 0.27883 0.51501 0.28704 0.51186 0.25757 0.50524 0.20718 0.51601 0.28543 0.50598 0.17141 0.50227 0.18871 0.51151 0.27533 0.51108 0.27211 0.50992 0.28240 0.51086 0.27717 0.50934 0.28141 0.51303 0.25865 0.47968 0.15157 0.47982 0.15294 0.51108 0.23597 0.50858 0.24493 0.50860 0.24415 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 S S O O O O N N 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 0.202840 0.073789 -0.202721 -0.222570 -0.216876 -0.151808 -0.371822 -0.375698 0.111147 -0.486472 -0.376544 -0.376444 -0.027391 0.142841 0.155061 -0.759421 -0.718960 -0.714197 0.153464 -0.344286 -0.516021 0.236422 0.261485 0.207998 0.197951 0.230574 0.287581 0.198560 0.322611 0.309024 0.213152 0.216818 0.207675 0.211975 0.209253 0.228326 0.368750 0.367240 0.252950 0.246496 0.247246 0.00000 -6.51500377e-01 8.80817574e-01 -3.80970020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6559 2.2388 -0.9683 2.9482 -122.6322 -154.9346 -149.4347 -18.3471 -3.7886 8.0607 19.7017 -12.6008 -7.1009 -18.3471 -3.7886 8.0607 -96.4533 171.9555 -107.4565 40.2600 79.2203 -4.3107 39.7357 92.3232 -68.8561 -23.3366 -6344.3949 -3836.2075 -1402.7874 -538.9557 384.8704 -587.5742 -1.8247 660.1592 65.2836 -2185.9975 -1412.8029 -800.8003 81.6327 236.6240 -85.6806 0 -1712.6372533 8.611E-9 9.759E-5 14.6477115,-9.368392,-5.2793195,-13.6405873,-2.8167403,5.9929298 C01 [X(C13H20N2O4S2)] -0.6515004 0.8808176 -0.38097 @ -0.000192375 0.000014209 0.000152018 -0.000286888 0.000392954 0.000001852 0.000007239 0.000142142 -0.000151588 0.000011963 0.000049205 0.000167985 -0.000153750 -0.000215351 -0.000014539 0.000176186 0.000017071 -0.000063524 0.000018900 0.000030230 0.000155687 0.000071965 0.000075859 -0.000144259 -0.000050985 0.000163724 0.000089755 0.000165551 -0.000097181 -0.000076048 -0.000064047 0.000065640 0.000074922 0.000019180 0.000009642 -0.000012937 -0.000092527 -0.000064851 0.000088301 -0.000018995 -0.000269769 -0.000009376 -0.000136925 -0.000210471 -0.000071598 0.000260227 -0.000120820 -0.000091776 0.000052965 0.000056583 -0.000004317 0.000039861 0.000038106 -0.000024918 0.000126231 0.000229156 -0.000002926 0.000162771 -0.000359733 -0.000016182 0.000024423 0.000136581 -0.000055554 -0.000002292 0.000009666 -0.000015050 -0.000023819 0.000015864 0.000018015 0.000009579 -0.000017155 -0.000042431 -0.000000627 -0.000020736 -0.000003272 -0.000005083 -0.000011848 -0.000001638 -0.000034574 -0.000011720 0.000042174 -0.000001474 -0.000003752 -0.000018913 -0.000010393 0.000050973 -0.000033956 -0.000029840 0.000017602 0.000002254 -0.000000203 -0.000051468 0.000031545 -0.000003798 0.000026926 0.000026921 -0.000025461 -0.000010803 -0.000035923 -0.000014406 0.000032583 0.000011056 -0.000038527 -0.000025746 -0.000026726 0.000037871 -0.000008770 0.000009932 0.000012761 0.000025550 -0.000018746 0.000003406 -0.000001667 0.000008341 -0.000001975 -0.000006564 0.000007637 -0.000013139 -0.000051851 0.000006016 0.000001020 -0.000040011 0.000041785 312.2800999999998 AuxInfo=1/0/N:17,18,21,11,10,12,16,13,14,15,19,20,9,7,8,3,4,5,6,2,1/E:(1,2)(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,16.1,17.1,18.1,20.1/rA:41SS1O1O1O1ONNCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s11;s3s7s9;s4s8s9;s1s12;s13;s13;s5s7s8;s1s2s6;s6;s10;s10;s11;s11;s12;s12;s13;s16;s16;s17;s17;s17;s18;s18;s18;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000257297 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H20N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2800999999998 0 1 AuxInfo=1/0/N:17,18,21,11,10,12,16,13,14,15,19,20,9,7,8,3,4,5,6,2,1/E:(1,2)(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,16.1,17.1,18.1,20.1/rA:41SS1O1O1O1ONNCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s11;s3s7s9;s4s8s9;s1s12;s13;s13;s5s7s8;s1s2s6;s6;s10;s10;s11;s11;s12;s12;s13;s16;s16;s17;s17;s17;s18;s18;s18;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15734.inp" -scrdir="/scratch/" chk=000257297-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 000257297 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 32 32 16 16 16 16 14 14 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 0 0 0 2 2 0 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 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| 0.000377 0.000120 0.079827 0.026740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.841835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2020.9572265918 266 608 266 88 88 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 0 312.2800999999998 AuxInfo=1/0/N:17,18,21,11,10,12,16,13,14,15,19,20,9,7,8,3,4,5,6,2,1/E:(1,2)(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,16.1,17.1,18.1,20.1/rA:41SS1O1O1O1ONNCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s11;s3s7s9;s4s8s9;s1s12;s13;s13;s5s7s8;s1s2s6;s6;s10;s10;s11;s11;s12;s12;s13;s16;s16;s17;s17;s17;s18;s18;s18;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155938 0.000000 5.592061 5.122834 0.000000 4.742624 5.980676 4.873266 0.000000 7.601527 8.752141 4.645295 4.640932 0.000000 2.719604 2.651568 6.780220 7.217208 9.811617 0.000000 6.207476 6.741627 2.307624 4.103358 2.338839 8.065168 0.000000 5.830676 7.062162 4.099368 2.305209 2.338054 8.224739 2.360382 0.000000 4.298697 4.688517 2.457249 2.459233 4.249145 6.257882 2.526845 2.521077 0.000000 4.853384 4.370556 2.961602 2.977545 5.422416 6.461016 3.655754 3.666118 1.564559 0.000000 6.380811 5.759627 3.458489 3.589859 5.328806 7.975058 3.813311 3.888371 2.605960 1.544874 0.000000 2.822758 3.695304 3.005030 3.110191 5.169883 4.805710 3.483549 3.508837 1.585578 2.591989 3.991325 0.000000 7.227236 6.108627 4.696622 4.666096 6.810076 8.547141 5.339568 5.344658 3.994684 2.590379 1.553436 5.181622 0.000000 5.279727 5.405282 1.256967 3.773328 3.659429 6.942241 1.408377 2.845142 1.542592 2.522732 3.036871 2.479167 4.500747 0.000000 4.805229 5.847384 3.767722 1.260474 3.658256 7.162230 2.846897 1.406915 1.537147 2.531633 3.121767 2.535724 4.489031 2.592228 0.000000 1.887542 3.248741 4.418005 3.054156 6.317175 4.166519 4.878796 4.324896 2.628270 3.085378 4.571477 1.537616 5.472006 3.896294 3.112587 0.000000 8.684139 7.646101 5.660622 5.579063 7.118878 10.085367 5.977879 5.965049 5.139023 3.937522 2.541800 6.496648 1.546922 5.428046 5.390576 6.878052 0.000000 7.365443 5.598600 4.716105 5.764199 7.767511 8.197489 5.964804 6.409235 4.599348 3.125656 2.572868 5.509607 1.548279 4.915725 5.481337 5.820717 2.544835 0.000000 6.524479 7.534796 3.634494 3.635525 1.255179 8.707501 1.404567 1.406803 2.994234 4.199320 4.259900 3.984864 5.785824 2.523834 2.525241 5.145995 6.287719 6.696139 0.000000 1.854705 1.681896 5.678549 5.933304 8.694554 1.376316 6.921387 7.004120 4.957298 5.102574 6.623035 3.573780 7.219629 5.752043 5.876998 2.887704 8.753269 6.966333 7.543157 0.000000 2.935172 4.048064 7.651866 7.677662 10.150104 1.487497 8.641422 8.626688 6.981333 7.423567 8.965699 5.430727 9.665709 7.677964 7.680149 4.743873 11.187195 9.463917 9.136279 2.499803 0.000000 4.549099 4.224107 3.993583 2.645544 6.060998 6.253619 4.528281 4.023578 2.174980 1.104960 2.172662 2.837937 2.782999 3.472096 2.698702 2.743097 4.180840 3.423805 4.846152 4.880022 7.182234 0.000000 4.769797 3.646370 2.697652 3.964536 6.112636 5.933705 4.074386 4.549581 2.162564 1.103996 2.193395 2.712226 2.891523 2.741698 3.462899 3.252842 4.327693 2.836809 4.889239 4.628565 7.039238 1.789082 0.000000 6.892312 6.154506 2.912238 4.334284 5.036962 8.360951 3.376711 4.066511 2.889931 2.189094 1.109973 4.298663 2.176787 2.714691 3.590019 5.173090 2.794529 2.799440 4.057639 7.053692 9.368477 3.094002 2.517686 0.000000 6.699584 6.531016 4.063383 3.086646 4.806508 8.578068 3.765021 3.307485 2.804640 2.182466 1.110510 4.305250 2.172636 3.338005 2.732501 4.827606 2.692685 3.514065 3.838543 7.209481 9.446502 2.549428 3.102990 1.785934 0.000000 2.950274 4.483247 3.357975 3.417398 4.755316 5.077487 3.353284 3.355786 2.211422 3.543865 4.803342 1.107680 6.116598 2.728045 2.754423 2.175775 7.338360 6.520869 3.703545 4.020047 5.432978 3.826425 3.739142 5.002829 4.968555 0.000000 3.022252 3.077015 2.598441 4.120236 5.763303 4.367892 3.777220 4.367590 2.170860 2.818456 4.212082 1.105326 5.287465 2.576081 3.465734 2.169970 6.654794 5.305864 4.592969 3.195196 5.181873 3.240042 2.490883 4.353389 4.765042 1.788424 0.000000 6.971334 5.983951 5.375089 4.392959 7.270060 8.354631 5.920453 5.530142 4.215836 2.779876 2.166386 5.252138 1.111294 5.048387 4.519100 5.229583 2.166785 2.168907 6.211967 7.025959 9.435648 2.512931 3.197164 3.079702 2.511565 6.221649 5.477669 0.000000 2.419143 4.248974 5.082921 2.407448 6.154231 4.962005 5.090207 4.006239 2.927838 3.466209 4.785814 2.214566 5.701114 4.329165 2.830920 1.100474 6.999762 6.298579 5.054307 3.772497 5.329266 2.943910 3.924998 5.498422 4.797088 2.574382 3.110621 5.335443 0.000000 2.428586 2.657995 4.611399 3.432388 6.994014 4.129680 5.397297 4.940743 2.945632 2.808262 4.285679 2.201956 4.905423 4.250765 3.600046 1.102092 6.385217 5.109092 5.772512 2.779968 4.969157 2.261131 2.815051 4.984890 4.690395 3.104595 2.500283 4.568612 1.803950 0.000000 8.858565 8.192836 6.038095 5.226447 6.733584 10.507586 5.939160 5.580985 5.210680 4.202927 2.784703 6.648620 2.206367 5.586011 5.140934 6.994754 1.106394 3.517835 5.999799 9.146344 11.510375 4.350844 4.828162 3.153697 2.468971 7.401340 6.976109 2.520836 6.948881 6.608673 0.000000 9.374561 8.114751 6.602901 6.437986 8.217915 10.625986 7.063295 7.013206 6.093375 4.773851 3.513796 7.363937 2.201495 6.448512 6.366598 7.612358 1.105591 2.786347 7.385398 9.321928 11.784510 4.877542 5.055126 3.811458 3.716542 8.264181 7.476572 2.520391 7.742076 7.003456 1.788592 0.000000 9.128099 8.014662 5.407139 6.116770 6.928333 10.461838 5.754029 6.113837 5.341907 4.285415 2.814528 6.749824 2.197724 5.310257 5.713116 7.348313 1.107459 2.815606 6.185706 9.150180 11.580409 4.772161 4.563064 2.611171 3.055002 7.529054 6.811138 3.096909 7.554204 6.930370 1.789369 1.786889 0.000000 8.194151 6.245665 5.803438 6.618250 8.780121 8.879017 7.044893 7.399967 5.653394 4.139177 3.533005 6.523643 2.197228 6.019320 6.454963 6.696541 2.753872 1.105745 7.733137 7.693447 10.189271 4.267459 3.863068 3.798495 4.348604 7.560041 6.316281 2.538176 7.140979 5.890817 3.777080 2.535517 3.110402 0.000000 7.786671 5.966348 4.318308 6.258577 7.582658 8.536279 5.698662 6.527227 4.759621 3.483102 2.817456 5.718638 2.197790 4.718275 5.763862 6.285057 2.840738 1.107315 6.578117 7.342623 9.811424 4.064740 3.074518 2.588311 3.803902 6.653431 5.394209 3.097182 6.842550 5.686715 3.857880 3.194880 2.661701 1.788246 0.000000 6.509909 4.536057 4.490992 5.590518 7.926837 7.158706 5.977156 6.419250 4.305099 2.835493 2.873087 4.924650 2.216644 4.760394 5.345138 5.109775 3.520649 1.104759 6.772455 5.961532 8.459886 3.026492 2.270988 3.212411 3.889137 5.987830 4.619856 2.511963 5.702696 4.311790 4.386942 3.787774 3.854419 1.782569 1.787736 0.000000 6.958383 7.343458 2.501434 5.127103 2.536209 8.633412 1.025681 3.279620 3.449497 4.466448 4.500528 4.284829 5.959641 2.082204 3.871994 5.752309 6.483267 6.455210 2.067062 7.560116 9.212877 5.417876 4.734715 3.853489 4.527683 4.088872 4.394964 6.657470 6.041188 6.259548 6.502194 7.560230 6.096037 7.523274 6.025229 6.517395 0.000000 6.373498 7.854990 5.123339 2.496060 2.531802 8.898968 3.278259 1.025751 3.443611 4.480219 4.606254 4.325856 5.962345 3.870219 2.081272 4.926526 6.455169 7.154604 2.067600 7.698205 9.197364 4.672831 5.436113 4.872236 3.849072 4.099560 5.266554 6.040285 4.402596 5.568818 5.915471 7.471215 6.670201 8.090677 7.340215 7.210125 4.109245 0.000000 4.023359 4.696760 8.488921 8.763083 11.152137 2.051979 9.594803 9.687713 7.987481 8.378279 9.911596 6.442743 10.555699 8.613374 8.746915 5.801207 12.088616 10.246439 10.148259 3.336152 1.098300 8.155803 7.914347 10.282330 10.444337 6.449311 6.098505 10.337728 6.414552 5.955190 12.463150 12.650162 12.463909 10.929163 10.568159 9.210564 10.114420 10.276056 0.000000 2.835386 4.418110 7.243406 7.456031 9.493838 2.139331 8.079767 8.145105 6.674955 7.332400 8.862522 5.090497 9.719665 7.237700 7.339750 4.639609 11.205836 9.595003 8.553522 2.829271 1.104035 7.206666 6.999966 9.184288 9.294600 4.889273 4.871171 9.573522 5.208096 5.082992 11.486444 11.888632 11.530481 10.407443 9.859769 8.645364 8.596842 8.712574 1.811972 0.000000 2.832413 4.408977 8.105170 7.441919 10.278723 2.139589 8.914833 8.604353 7.104497 7.521745 9.060625 5.594083 9.725226 7.981832 7.618896 4.653601 11.235838 9.645844 9.265084 2.827071 1.104033 7.133741 7.264020 9.576138 9.450775 5.609867 5.541467 9.379680 5.042071 4.876896 11.483678 11.810507 11.719935 10.339608 10.099254 8.659771 9.576562 9.077339 1.811744 1.813213 0.000000 C13H20N2O4S2 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 0 312.2800999999998 AuxInfo=1/0/N:17,18,21,11,10,12,16,13,14,15,19,20,9,7,8,3,4,5,6,2,1/E:(1,2)(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,16.1,17.1,18.1,20.1/rA:41SS1O1O1O1ONNCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s9;s11;s3s7s9;s4s8s9;s1s12;s13;s13;s5s7s8;s1s2s6;s6;s10;s10;s11;s11;s12;s12;s13;s16;s16;s17;s17;s17;s18;s18;s18;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3156497 0.1480420 0.1179402 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= 15225 NPrTT= 75190 LenC2= 12825 LenP2D= 39060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.72D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 251 251 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1712.06022263068 -1711.05300617896 1.007216451721 -1711.94315732591 -0.890151146943 -1712.58038969621 -0.637232370303 -1712.58867947807 -0.008289781861 -1712.63145800942 -0.042778531349 -1712.63549924267 -0.004041233250 -1712.63691024469 -0.001411002026 -1712.63707687381 -0.000166629116 -1712.63710878835 -0.000031914537 -1712.63712001746 -0.000011229114 -1712.63724375497 -0.000123737505 -1712.63724312248 0.000000632482 -1712.63724424024 -0.000001117751 -1712.63724437757 -0.000000137338 -1712.63724447930 -0.000000101727 -1712.63724448647 -0.000000007171 -1712.63724448657 -0.000000000104 -1712.63724448658 -0.000000000007 -1712.63724448660 -0.000000000018 -1712.63724449 20 1.706235051753e+03 -8.073372932429e+03 2.633543409598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062449. 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= 35511 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= 1.57D-14 1.00D-09 XBig12= 4.14D+02 1.19D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.57D+02 3.50D+00. 123 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.79D+00 1.44D-01. 123 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.40D-03 4.31D-03. 82 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.70D-07 3.34D-05. 12 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.48D-11 6.51D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 4.46D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.757 10.336 210.396 1.090 14.084 161.333 380.363 20.954 425.114 -6.115 61.386 333.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4038.400S 2018-02-16T11:06:47.000+01:00 -88.12118 -88.06215 -18.83587 -18.78428 -18.78297 -18.78041 -14.08180 -14.08088 -10.08051 -10.05025 -10.04822 -10.03300 -9.97318 -9.96955 -9.94538 -9.93507 -9.91291 -9.90533 -9.90035 -9.88215 -9.87935 -7.72226 -7.66422 -5.74507 -5.73988 -5.73278 -5.68742 -5.68098 -5.67502 -1.02217 -1.01012 -0.99455 -0.99230 -0.90719 -0.87075 -0.78813 -0.76179 -0.73340 -0.71678 -0.67131 -0.66190 -0.65168 -0.63659 -0.62109 -0.61217 -0.58989 -0.57795 -0.53874 -0.52599 -0.51674 -0.50337 -0.47517 -0.46343 -0.46016 -0.43955 -0.43289 -0.42552 -0.41964 -0.41681 -0.41325 -0.40217 -0.39651 -0.39544 -0.38817 -0.37929 -0.37066 -0.36072 -0.35870 -0.35154 -0.34715 -0.34251 -0.33515 -0.33087 -0.32144 -0.31573 -0.31099 -0.29077 -0.28380 -0.28188 -0.27816 -0.27765 -0.27429 -0.27287 -0.25717 -0.25311 -0.23359 -0.21913 -0.20310 -0.10598 -0.08532 -0.07133 -0.02779 -0.01489 -0.00610 0.01788 0.03445 0.05643 0.07255 0.07813 0.08486 0.09282 0.09917 0.10448 0.10708 0.11161 0.11290 0.12156 0.12411 0.13095 0.13441 0.13952 0.13995 0.14730 0.15157 0.15340 0.15893 0.16025 0.16590 0.16863 0.17671 0.18081 0.18524 0.18611 0.19301 0.20092 0.21137 0.21656 0.21926 0.22205 0.23352 0.24231 0.25392 0.26013 0.26279 0.26855 0.27802 0.28160 0.28574 0.29263 0.29441 0.30171 0.30491 0.31633 0.32016 0.33016 0.33621 0.33747 0.35448 0.35917 0.36886 0.37223 0.38123 0.39001 0.40373 0.40987 0.41374 0.41990 0.42869 0.43320 0.43878 0.44891 0.46799 0.47214 0.47954 0.48669 0.50058 0.51178 0.51273 0.52958 0.53945 0.54484 0.55936 0.56168 0.57316 0.57936 0.58713 0.59422 0.61461 0.63481 0.64791 0.66466 0.68534 0.70116 0.70573 0.71195 0.73152 0.74273 0.75452 0.76441 0.77707 0.79909 0.80832 0.81368 0.82174 0.82426 0.83514 0.84102 0.85625 0.87006 0.88086 0.89321 0.90370 0.94501 0.95418 0.96263 0.96883 0.99483 1.00204 1.02004 1.03694 1.04214 1.05051 1.05932 1.07172 1.07641 1.09671 1.12240 1.13020 1.14014 1.14868 1.16242 1.18526 1.20276 1.22158 1.23667 1.25080 1.27111 1.28844 1.32076 1.35824 1.41272 1.44123 1.51071 1.61042 1.65296 1.71060 1.75269 5.10803 5.11649 5.12838 5.17240 5.18615 5.28463 7.32815 7.46443 22.30906 22.35639 22.40425 22.46753 22.47932 22.52310 22.56208 22.60958 22.63720 22.64277 22.65275 22.67362 22.69061 31.42562 31.44650 41.47070 41.49546 41.53180 41.55684 191.55689 191.71556 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 S S O O O O N N 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 0.202909 0.073867 -0.202713 -0.222492 -0.216861 -0.151796 -0.371794 -0.375765 0.111102 -0.486430 -0.376461 -0.376352 -0.027477 0.142820 0.154835 -0.759705 -0.718880 -0.714208 0.153471 -0.344322 -0.516028 0.236438 0.261484 0.207988 0.197943 0.230593 0.287588 0.198589 0.322701 0.309073 0.213140 0.216810 0.207654 0.211984 0.209263 0.228321 0.368765 0.367276 0.252945 0.246485 0.247242 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 15 16 17 18 19 20 21 S S O O O O N N C C C C C C C C C C C C C 0.202909 0.073867 -0.202713 -0.222492 -0.216861 -0.151796 -0.003030 -0.008490 0.111102 0.011492 0.029470 0.141829 0.171111 0.142820 0.154835 -0.127931 -0.081276 -0.064640 0.153471 -0.344322 0.230644 0.00000 4.72677716e-01 -8.97278232e-01 -5.62131122e-01 2.40757128e+02 1.03359376e+01 2.10396235e+02 1.08964394e+00 1.40842375e+01 1.61332558e+02 -7.2200 -0.0023 -0.0011 -0.0005 5.6094 8.0272 13.9469 19.9177 29.8051 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 13.8120 19.7037 29.7030 34.2259 39.6240 52.8793 61.1674 104.4448 112.8098 124.8097 127.5815 134.5007 158.3284 162.6215 183.4226 192.1267 197.9778 221.5138 229.5501 245.1653 261.0009 273.9558 299.1400 338.2609 357.4336 358.4274 370.1502 391.5060 421.2810 446.7040 454.9070 480.1571 490.6077 502.8617 506.9341 594.8253 628.1718 657.4436 681.2971 698.4165 728.8645 738.8141 753.3174 755.7870 774.2714 794.0182 822.7966 859.2064 887.2754 916.8539 942.5487 949.8626 965.1441 972.7603 978.9877 996.3486 1028.7337 1050.6751 1071.9605 1088.0924 1092.7850 1135.2524 1144.1562 1149.9517 1176.0387 1178.0795 1199.0796 1209.0787 1245.8754 1266.9289 1272.8575 1299.5824 1302.0211 1319.8655 1333.1276 1336.8374 1348.5866 1357.0461 1366.8174 1376.7922 1378.1413 1380.3055 1397.0606 1427.4040 1431.0028 1446.1409 1455.9950 1458.3329 1461.9462 1464.1176 1469.0035 1472.0911 1481.8574 1488.7438 1609.8069 1647.1238 1678.5939 2951.1985 2960.4422 2967.0006 2973.6397 2991.4886 2993.6610 3008.7428 3014.0484 3035.8031 3059.6779 3062.6437 3066.3896 3071.3151 3075.0847 3084.5125 3098.3492 3122.9068 3150.2951 3515.6137 3517.5799 9.1964 6.6710 5.1108 4.7631 3.1398 4.2935 5.9770 7.2153 2.2164 3.2040 3.7618 6.4871 4.9343 6.0963 1.4034 2.7815 1.1110 2.0068 1.5005 2.0483 3.0054 4.9589 3.9761 5.0179 8.8500 4.5683 3.9554 4.2403 2.9961 3.2904 4.1428 9.7164 9.2170 11.7603 5.3750 9.0826 4.2406 2.5573 2.7670 5.9198 4.8929 1.8410 1.4658 1.6762 1.9468 1.6999 2.6262 8.5282 1.9972 1.1822 2.0119 1.4613 2.9082 2.8139 3.9686 3.2739 2.3846 2.4964 3.5630 3.2336 1.2483 2.1340 1.4392 2.1337 3.1166 2.3493 2.4867 1.6687 1.5944 1.3164 1.2304 2.0123 1.3251 1.2726 1.4701 1.3907 1.3590 1.4908 7.5084 1.7414 1.6695 1.2606 1.2121 1.1706 1.0863 1.0790 1.0484 1.0501 1.0859 1.0902 1.0493 1.0610 1.0550 1.0493 6.6580 8.4717 5.4878 1.0589 1.0830 1.0357 1.0365 1.0605 1.0300 1.0972 1.0632 1.0592 1.0994 1.1020 1.0995 1.0989 1.0991 1.1031 1.1054 1.1050 1.1031 1.0759 1.0780 0.0010 0.0015 0.0027 0.0033 0.0029 0.0071 0.0132 0.0464 0.0166 0.0294 0.0361 0.0691 0.0729 0.0950 0.0278 0.0605 0.0257 0.0580 0.0466 0.0725 0.1206 0.2193 0.2096 0.3383 0.6662 0.3458 0.3193 0.3829 0.3133 0.3869 0.5051 1.3198 1.3071 1.7521 0.8138 1.8934 0.9859 0.6512 0.7567 1.7013 1.5315 0.5921 0.4901 0.5641 0.6876 0.6314 1.0475 3.7094 0.9264 0.5855 1.0531 0.7768 1.5961 1.5688 2.2410 1.9149 1.4869 1.6237 2.4122 2.2556 0.8783 1.6204 1.1100 1.6625 2.5397 1.9211 2.1065 1.4373 1.4582 1.2449 1.1745 2.0024 1.3235 1.3062 1.5393 1.4643 1.4562 1.6175 8.2645 1.9448 1.8682 1.4151 1.3939 1.4052 1.3107 1.3295 1.3095 1.3158 1.3674 1.3770 1.3341 1.3546 1.3649 1.3703 10.1658 13.5417 9.1105 5.4338 5.5921 5.3718 5.3999 5.5915 5.4385 5.8519 5.6907 5.7513 6.0642 6.0903 6.0912 6.1073 6.1234 6.1833 6.2524 6.3493 6.4501 7.8344 7.8586 0.2190 2.1553 2.5970 0.1224 0.2753 0.0378 1.5723 0.0981 0.0292 6.5225 3.4200 0.1580 6.1440 5.5573 1.3186 1.5402 0.2511 2.5006 1.4195 1.2360 4.1523 1.8065 6.2877 6.1628 18.6376 16.1001 4.8888 0.2330 6.3755 4.6769 11.2940 15.4816 6.2516 3.1888 30.2202 0.0830 5.5270 0.5845 43.4272 8.2748 3.8894 10.0625 3.4363 4.1209 4.6406 222.5447 1.5569 88.5323 4.5443 3.6561 2.6660 4.9712 79.7243 80.4120 6.5615 3.4595 0.4129 6.6874 2.3052 22.7148 0.0962 2.7625 23.8035 5.0638 266.4228 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