Gaussian 09 GINC-KIMIK2072 CBGUSER 000210377 EM64L-G09RevD.01 10-Nov-2017 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 298.2733999999998 0 1 AuxInfo=1/0/N:20,8,9,18,19,15,16,10,12,11,13,17,14,7,4,5,6,3,1,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1,17.1/rA:41SSOOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26221.inp" -scrdir="/scratch/" chk=000210377.chk nprocshared=4 mem=3GB #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 000210377 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 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 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 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 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 2 13 4 5 6 11 14 41 10 12 29 9 10 21 22 11 23 24 25 26 27 28 13 30 31 32 33 15 16 18 34 19 35 18 19 20 36 37 38 39 40 2.057 1.8217 1.6789 1.424 1.422 1.4604 1.3783 0.972 1.4962 1.4968 1.0272 1.5304 1.5377 1.1101 1.1074 1.528 1.1096 1.1095 1.1135 1.1117 1.1027 1.1028 1.5273 1.1145 1.1165 1.1102 1.1129 1.3978 1.4117 1.4008 1.0837 1.3881 1.0872 1.3989 1.4106 1.4947 1.0893 1.0895 1.0992 1.0991 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 11 2 10 10 12 9 9 9 10 10 21 8 8 8 11 11 23 7 7 7 8 8 25 3 3 3 9 9 27 7 7 7 13 13 30 1 1 1 12 12 32 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 38 38 39 1 2 2 2 2 2 2 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 4 5 6 5 6 6 14 41 12 29 29 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 13 30 31 30 31 31 12 32 33 32 33 33 15 16 16 18 34 34 19 35 35 19 20 20 17 36 36 17 37 37 38 39 40 39 40 40 102.509 97.4726 109.9019 109.7486 105.5611 106.6307 124.0463 117.9972 117.2586 111.7962 109.6946 109.4171 110.7425 110.4162 110.2255 109.2638 110.2699 105.8064 110.9242 110.9086 111.0034 109.3562 109.3325 105.1453 108.8372 107.937 113.1565 109.8059 110.2692 106.7639 102.5517 108.6476 108.7539 112.911 112.8406 110.688 107.0523 108.9284 113.203 110.2623 111.136 106.26 109.6247 110.944 106.8693 112.3527 110.9027 105.9623 125.6726 112.6507 121.6766 118.4735 121.8719 119.6545 118.7205 119.4161 121.8633 119.4142 120.9633 119.6225 120.9824 118.9852 120.0323 120.7328 119.6648 119.6024 111.2318 111.2434 112.6903 107.3726 107.0072 107.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 2 2 2 1 5 6 14 14 14 11 11 12 12 12 29 29 29 10 10 10 29 29 29 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 7 30 30 30 31 31 31 3 3 16 16 3 3 15 15 14 14 34 34 14 14 35 35 19 19 20 20 18 18 20 20 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 13 13 13 4 4 4 11 11 11 14 14 10 10 10 10 10 10 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 4 5 6 12 32 33 41 41 41 9 27 28 15 16 8 25 26 8 25 26 13 30 31 13 30 31 11 23 24 11 23 24 11 23 24 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 1 32 33 1 32 33 1 32 33 18 34 18 34 19 35 19 35 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 37 38 39 40 38 39 40 72.5106 -177.9026 -38.2082 -81.6231 43.0434 158.1157 133.6427 20.5066 -113.1011 -179.6246 60.6356 -59.9176 -0.0999 179.9305 178.1515 -62.7225 55.1936 56.5892 175.7153 -66.3687 167.0482 47.8299 -70.1429 -71.2296 169.5522 51.5793 -179.218 -57.4876 59.0167 -58.0603 63.6701 -179.8256 58.4835 -179.7861 -63.2818 176.5513 58.6 -58.7742 54.715 -63.2363 179.3895 -61.1761 -179.1274 63.4984 -178.0214 -61.2951 65.1594 59.3438 176.0702 -57.4753 -55.2834 61.4429 -172.1026 -177.5961 58.5584 -59.8231 -59.2421 176.9124 58.5309 58.3198 -65.5256 176.0929 -179.9678 0.057 -0.0007 -179.976 179.9691 -0.0456 -0.0019 179.9834 0.0057 -179.9897 179.9815 -0.0139 -0.0003 179.9932 -179.9852 0.0083 -0.0079 179.9875 -179.9964 -0.0011 0.0051 -179.9884 179.9938 0.0003 120.0409 -120.3082 -0.1283 -59.9477 59.7032 179.8831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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= 14535 NPrTT= 71357 LenC2= 10008 LenP2D= 30556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.07D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00265 0.00336 0.00349 0.00379 0.00392 0.00444 0.00480 0.00563 0.00843 0.00985 0.01315 0.01541 0.01994 0.02014 0.02041 0.02075 0.02090 0.02094 0.02106 0.02148 0.02166 0.03577 0.03640 0.04157 0.04530 0.04816 0.04853 0.05053 0.05372 0.05401 0.05503 0.05559 0.05827 0.06901 0.07174 0.07204 0.08216 0.08229 0.08685 0.09074 0.09567 0.11039 0.11419 0.12091 0.12141 0.12514 0.12688 0.12749 0.13565 0.13944 0.14340 0.15664 0.16001 0.16001 0.16001 0.16004 0.16016 0.16081 0.16112 0.16826 0.17846 0.18635 0.21773 0.21917 0.21961 0.22013 0.22025 0.22393 0.22502 0.22982 0.23013 0.23881 0.24357 0.24947 0.25101 0.26298 0.27248 0.28786 0.29486 0.29704 0.30411 0.31556 0.32099 0.32151 0.32247 0.32391 0.32498 0.32598 0.32649 0.32666 0.32828 0.32903 0.32956 0.33343 0.33383 0.33575 0.33776 0.33911 0.34100 0.34829 0.34885 0.35080 0.35198 0.36066 0.38302 0.41268 0.41770 0.43315 0.45386 0.45482 0.46067 0.49457 0.52343 0.53478 0.59067 1.08343 RFO step: Lambda=-4.34276517D-08. 1 2 0.00106470 0.00000065 0.00000039 0.00000021 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 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 4.68526 3.53173 3.51903 3.05588 3.07141 2.78033 2.66042 1.89694 2.78639 2.77574 1.94346 2.91974 2.91235 2.09256 2.09939 2.89240 2.09161 2.09162 2.09384 2.11261 2.09944 2.09897 2.90968 2.09131 2.10675 2.09861 2.08959 2.67412 2.67824 2.67565 2.06752 2.65771 2.06836 2.67261 2.68873 2.87152 2.07281 2.07327 2.09091 2.09143 2.08585 1.64595 1.68568 2.03571 1.86537 1.87489 1.88444 2.07321 2.05261 1.86950 2.05410 1.98055 1.98128 1.95640 1.92823 1.91046 1.89618 1.90657 1.86354 1.95266 1.92250 1.92493 1.89784 1.89722 1.86636 1.94117 1.88271 1.95728 1.91385 1.90733 1.85931 1.86502 1.91612 1.91614 1.93569 1.93713 1.89377 1.89542 1.88714 1.99246 1.91740 1.90391 1.86677 1.95487 1.86379 1.87424 1.92756 1.95444 1.88498 2.17642 2.01527 2.09149 2.08279 2.11773 2.08267 2.09215 2.07093 2.12010 2.05303 2.12135 2.10880 2.12654 2.07392 2.08272 2.12037 2.07886 2.08395 1.94548 1.94523 1.94478 1.86800 1.87869 1.87791 1.82283 -2.48339 -0.11576 -1.73869 0.37355 2.39184 2.78067 0.67557 -1.57983 3.12796 1.02747 -1.05299 0.00087 -3.14103 -3.04674 -0.94734 1.09467 0.86286 2.96225 -1.27892 2.87742 0.79763 -1.27746 -1.03248 -3.11227 1.09583 3.13920 -1.03089 1.02520 -1.02647 1.08662 -3.14047 1.02085 3.13394 -1.09315 -3.13294 1.06936 -0.96265 1.01440 -1.06649 -3.09850 -1.01235 -3.09324 1.15793 -3.13986 -1.05194 1.05457 1.01601 3.10393 -1.07274 -1.00990 1.07802 -3.09866 -3.07089 1.13734 -0.96411 -1.01020 -3.08515 1.09658 1.03086 -1.04409 3.13764 -3.14063 0.00184 0.00128 -3.13943 3.14090 -0.00105 -0.00098 3.14025 -0.00049 3.14110 3.14024 -0.00136 -0.00012 3.14129 -3.14134 0.00007 -0.00058 3.14101 3.13928 -0.00231 0.00089 -3.14052 -3.13898 0.00279 2.13524 -2.06201 0.03603 -1.00813 1.07780 -3.10735 0.00005 0.00002 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00006 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 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 0.00047 0.00000 -0.00011 0.00008 0.00011 -0.00009 -0.00001 0.00000 -0.00006 -0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00011 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00038 -0.00033 0.00007 -0.00007 -0.00012 0.00012 0.00007 -0.00005 0.00021 0.00016 0.00016 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00006 -0.00001 0.00002 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-0.00048 -0.00055 -0.00054 -0.00056 0.00035 0.00036 0.00034 0.00006 0.00011 0.00012 0.00006 0.00011 0.00012 0.00005 0.00010 0.00011 -0.00009 -0.00012 -0.00006 -0.00009 -0.00012 -0.00006 -0.00010 -0.00013 -0.00007 0.00057 0.00065 0.00046 0.00055 0.00063 0.00044 0.00054 0.00061 0.00042 -0.00014 -0.00002 -0.00015 -0.00011 0.00000 -0.00012 -0.00022 -0.00011 -0.00023 0.00007 0.00003 -0.00005 -0.00009 -0.00004 -0.00008 0.00007 0.00003 0.00001 -0.00001 0.00004 0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00007 0.00006 0.00043 0.00043 0.00042 0.00036 0.00036 0.00035 4.68585 3.53179 3.51901 3.05591 3.07151 2.78017 2.66039 1.89692 2.78625 2.77562 1.94341 2.91976 2.91238 2.09256 2.09939 2.89242 2.09161 2.09162 2.09385 2.11262 2.09948 2.09898 2.90969 2.09131 2.10676 2.09862 2.08959 2.67413 2.67824 2.67565 2.06753 2.65771 2.06836 2.67262 2.68873 2.87151 2.07281 2.07328 2.09091 2.09143 2.08586 1.64586 1.68625 2.03523 1.86543 1.87494 1.88418 2.07336 2.05271 1.86946 2.05438 1.98076 1.98148 1.95643 1.92822 1.91044 1.89617 1.90657 1.86355 1.95261 1.92250 1.92495 1.89790 1.89719 1.86636 1.94120 1.88272 1.95730 1.91385 1.90731 1.85926 1.86511 1.91617 1.91621 1.93561 1.93708 1.89369 1.89547 1.88715 1.99254 1.91736 1.90382 1.86674 1.95478 1.86373 1.87420 1.92759 1.95459 1.88498 2.17639 2.01530 2.09149 2.08279 2.11772 2.08268 2.09215 2.07092 2.12011 2.05303 2.12134 2.10881 2.12654 2.07393 2.08271 2.12037 2.07886 2.08395 1.94550 1.94524 1.94479 1.86799 1.87869 1.87790 1.82159 -2.48441 -0.11695 -1.73924 0.37294 2.39119 2.78110 0.67628 -1.57917 3.12762 1.02713 -1.05330 0.00071 -3.14108 -3.04631 -0.94690 1.09508 0.86238 2.96180 -1.27940 2.87687 0.79710 -1.27802 -1.03213 -3.11190 1.09616 3.13925 -1.03078 1.02532 -1.02641 1.08673 -3.14035 1.02090 3.13405 -1.09304 -3.13303 1.06924 -0.96271 1.01431 -1.06661 -3.09856 -1.01245 -3.09337 1.15787 -3.13929 -1.05130 1.05503 1.01656 3.10456 -1.07231 -1.00936 1.07863 -3.09823 -3.07103 1.13731 -0.96426 -1.01031 -3.08515 1.09645 1.03065 -1.04420 3.13741 -3.14056 0.00187 0.00123 -3.13952 3.14086 -0.00113 -0.00091 3.14028 -0.00049 3.14109 3.14028 -0.00133 -0.00017 3.14126 -3.14135 0.00008 -0.00056 3.14105 3.13923 -0.00235 0.00089 -3.14053 -3.13892 0.00285 2.13567 -2.06158 0.03645 -1.00777 1.07815 -3.10700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.006353 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.518182e-08 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 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 2 13 4 5 6 11 14 41 10 12 29 9 10 21 22 11 23 24 25 26 27 28 13 30 31 32 33 15 16 18 34 19 35 18 19 20 36 37 38 39 40 2.4793 1.8689 1.8622 1.6171 1.6253 1.4713 1.4078 1.0038 1.4745 1.4689 1.0284 1.5451 1.5412 1.1073 1.111 1.5306 1.1068 1.1068 1.108 1.1179 1.111 1.1107 1.5397 1.1067 1.1148 1.1105 1.1058 1.4151 1.4173 1.4159 1.0941 1.4064 1.0945 1.4143 1.4228 1.5195 1.0969 1.0971 1.1065 1.1067 1.1038 -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 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 2 1 1 1 4 4 5 11 2 10 10 12 9 9 9 10 10 21 8 8 8 11 11 23 7 7 7 8 8 25 3 3 3 9 9 27 7 7 7 13 13 30 1 1 1 12 12 32 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 38 38 39 1 2 2 2 2 2 2 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 4 5 6 5 6 6 14 41 12 29 29 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 13 30 31 30 31 31 12 32 33 32 33 33 15 16 16 18 34 34 19 35 35 19 20 20 17 36 36 17 37 37 38 39 40 39 40 40 94.3063 96.5824 116.6374 106.8779 107.4233 107.9703 118.7861 117.6061 107.1143 117.6915 113.4774 113.519 112.0934 110.4795 109.4615 108.6433 109.2385 106.7731 111.8789 110.1509 110.2906 108.7381 108.7028 106.9345 111.2209 107.8714 112.1436 109.6553 109.2819 106.5304 106.8576 109.7855 109.7867 110.907 110.9894 108.5047 108.5993 108.125 114.1594 109.8588 109.0858 106.9581 112.0055 106.7872 107.3863 110.441 111.981 108.0012 124.6998 115.4667 119.8335 119.3348 121.3371 119.328 119.8714 118.6557 121.4728 117.63 121.5444 120.8255 121.842 118.8267 119.3313 121.4882 119.11 119.4018 111.4681 111.4533 111.4278 107.0287 107.641 107.5964 -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|-DE/DX = 0.0|-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 13 13 13 2 2 2 1 5 6 14 14 14 11 11 12 12 12 29 29 29 10 10 10 29 29 29 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 7 7 7 30 30 30 31 31 31 3 3 16 16 3 3 15 15 14 14 34 34 14 14 35 35 19 19 20 20 18 18 20 20 18 18 18 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 13 13 13 4 4 4 11 11 11 14 14 10 10 10 10 10 10 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 4 5 6 12 32 33 41 41 41 9 27 28 15 16 8 25 26 8 25 26 13 30 31 13 30 31 11 23 24 11 23 24 11 23 24 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 1 32 33 1 32 33 1 32 33 18 34 18 34 19 35 19 35 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 37 38 39 40 38 39 104.4407 -142.288 -6.6326 -99.6194 21.4028 137.0423 159.3204 38.7075 -90.5176 179.2191 58.8695 -60.3316 0.0497 -179.9678 -174.5651 -54.2787 62.72 49.4382 169.7246 -73.2767 164.8639 45.701 -73.1931 -59.1569 -178.3197 62.7862 179.8627 -59.0658 58.7395 -58.8125 62.259 -179.9356 58.4902 179.5617 -62.6329 -179.5041 61.2696 -55.156 58.1208 -61.1055 -177.5311 -58.0034 -177.2298 66.3446 -179.9007 -60.2718 60.4223 58.2132 177.8421 -61.4637 -57.8631 61.7658 -177.54 -175.9491 65.1646 -55.2397 -57.88 -176.7663 62.8293 59.0642 -59.8221 179.7735 -179.945 0.1055 0.0732 -179.8763 179.9605 -0.0602 -0.0561 179.9232 -0.0283 179.9718 179.9222 -0.0776 -0.0071 179.9825 -179.9858 0.0039 -0.0332 179.9667 179.8677 -0.1324 0.0511 -179.9386 -179.8506 0.1598 122.3404 -118.1446 2.0644 -57.7619 61.7531 -DE/DX = 0.0|-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|-DE/DX = 0.0|-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 0 298.2733999999998 AuxInfo=1/0/N:20,8,9,18,19,15,16,10,12,11,13,17,14,7,4,5,6,3,1,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1,17.1/rA:41SSOOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057035 0.000000 10.049346 10.698256 0.000000 2.819311 1.678936 9.710561 0.000000 2.872872 1.423988 11.973000 2.475742 0.000000 2.868830 1.421991 10.573510 2.491477 2.513390 0.000000 4.067457 4.860357 6.138983 4.419813 6.207580 4.756338 0.000000 6.503994 7.199843 3.724235 6.484637 8.540851 7.008969 2.467599 0.000000 7.721065 8.400638 2.331891 7.483329 9.682753 8.317771 3.829838 1.530361 0.000000 5.205358 5.932233 4.854320 5.129930 7.209912 5.958375 1.496248 1.537704 2.524564 0.000000 9.004937 9.672430 1.460446 8.836590 11.001713 9.444487 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3.267010 1.862189 11.180536 0.000000 3.515285 1.617101 12.822980 2.808226 0.000000 3.335967 1.625320 10.393024 2.824359 2.790690 0.000000 4.133874 5.126342 6.247214 5.473701 6.674482 4.510040 0.000000 6.588469 7.542757 3.806865 7.743730 9.103701 6.733426 2.488845 0.000000 7.863553 8.856745 2.411119 8.842289 10.448217 8.099420 3.863734 1.545060 0.000000 5.327138 6.371773 4.970673 6.407953 7.960572 5.788967 1.474494 1.541151 2.559991 0.000000 9.121027 10.051324 1.471290 10.167479 11.615873 9.151235 5.036795 2.548023 1.530590 3.921283 0.000000 2.831979 4.032049 7.485594 4.260805 5.577152 3.829100 1.468856 3.853137 5.074817 2.518855 6.375311 0.000000 1.868913 3.214933 8.657759 4.079394 4.583836 3.113125 2.443568 4.891365 6.276020 3.809138 7.427811 1.539737 0.000000 11.542526 12.471063 1.407835 12.486317 14.046630 11.550301 7.480552 4.997306 3.734816 6.281258 2.462998 8.779611 9.879075 0.000000 11.905475 12.764870 2.500535 12.961520 14.295367 11.730759 7.818183 5.358123 4.401242 6.803452 2.898589 9.210660 10.150234 1.415081 0.000000 12.639719 13.597071 2.388833 13.481544 15.191972 12.731102 8.635861 6.189726 4.789899 7.342989 3.736093 9.860303 11.044742 1.417265 2.450824 0.000000 14.276220 15.151460 4.260124 15.241106 16.701273 14.128457 10.192628 7.707733 6.559905 9.076381 5.169723 11.544989 12.556813 2.855487 2.473436 2.468349 0.000000 13.295770 14.132166 3.766939 14.348712 15.650042 13.058257 9.214185 6.765411 5.808540 8.218577 4.313511 10.616449 11.526615 2.443437 1.415893 2.813812 1.414286 0.000000 13.943304 14.873638 3.690287 14.808007 16.457904 13.948430 9.904060 7.429035 6.099484 8.659404 4.905486 11.172128 12.307056 2.443785 2.821718 1.406398 1.422817 2.427145 0.000000 15.750828 16.603769 5.779042 16.721882 18.141209 15.542429 11.665907 9.187903 8.072783 10.578257 6.662474 13.034188 14.013009 4.375008 3.870200 3.858934 1.519541 2.560824 2.559134 0.000000 6.601400 7.767161 4.136416 8.180707 9.265433 6.990967 2.714072 1.107337 2.193309 2.166204 2.798535 4.079537 4.864751 5.190007 5.373327 6.446661 7.767884 6.741127 7.610457 9.209599 0.000000 6.818663 7.430861 4.118120 7.701806 8.968343 6.415438 2.723920 1.110951 2.182934 2.176617 2.781634 4.143598 5.046938 5.164530 5.343200 6.422009 7.735685 6.708365 7.581960 9.174991 1.780571 0.000000 7.911782 9.163729 2.622127 9.093514 10.747685 8.578659 4.173458 2.188730 1.106831 2.805962 2.157827 5.214485 6.452202 3.966702 4.795697 4.844728 6.782052 6.158841 6.190460 8.291848 2.550670 3.102830 0.000000 8.079077 8.865655 2.618664 8.650345 10.477458 8.103026 4.169028 2.190521 1.106837 2.805549 2.157374 5.251545 6.577155 3.956184 4.782044 4.834498 6.765859 6.142657 6.177048 8.273530 3.110152 2.541799 1.778720 0.000000 5.337513 6.743449 5.113596 6.713123 8.300113 6.397549 2.098707 2.179814 2.815499 1.108014 4.231167 2.727217 4.027935 6.458017 7.093599 7.421141 9.274061 8.499477 8.765024 10.782129 2.504937 3.094088 2.607280 3.169240 0.000000 5.647303 6.403321 5.054549 6.149827 8.019486 5.822423 2.160231 2.182390 2.764788 1.117946 4.195002 2.859687 4.300729 6.400887 7.051037 7.351984 9.217029 8.454385 8.697584 10.724554 3.090922 2.550961 3.095143 2.547424 1.783922 0.000000 9.327481 10.006050 2.122633 10.170164 11.549196 8.958338 5.195074 2.814440 2.188744 4.244406 1.110978 6.591771 7.571020 2.747619 2.835079 4.069714 5.171630 4.187539 5.092938 6.605669 3.162774 2.588337 3.091947 2.520736 4.796096 4.425426 0.000000 9.185287 10.279095 2.122455 10.558517 11.802816 9.401140 5.202939 2.816797 2.189595 4.247935 1.110725 6.565848 7.465841 2.757949 2.854638 4.076691 5.188566 4.207886 5.104231 6.624588 2.611174 3.152023 2.520364 3.092039 4.442488 4.768664 1.803130 0.000000 4.467851 5.012675 6.419641 5.506676 6.531329 4.092845 1.028434 2.674867 4.136212 2.107143 5.122593 2.102582 2.688190 7.566305 7.768328 8.785975 10.182578 9.132608 9.997936 11.623300 2.938463 2.474661 4.673812 4.387182 2.984413 2.591464 5.060525 5.318887 0.000000 3.001860 4.676202 7.484394 4.724024 6.144854 4.760730 2.096102 4.090581 5.115830 2.671043 6.493416 1.106671 2.180186 8.817196 9.356844 9.815806 11.618443 10.766433 11.156360 13.120092 4.251161 4.636424 5.017495 5.334728 2.410265 3.053930 6.884865 6.642207 2.987022 0.000000 3.003189 3.627905 7.844092 3.460265 5.227372 3.460260 2.177345 4.364041 5.459796 2.963986 6.814891 1.114844 2.176292 9.163710 9.664496 10.186274 11.950790 11.071208 11.517774 13.446825 4.814929 4.522763 5.671526 5.412052 3.293467 2.876119 6.952269 7.162466 2.549771 1.785303 0.000000 2.434135 2.827140 8.907928 3.954878 4.181798 2.254400 2.746846 5.108580 6.565948 4.196111 7.613343 2.190535 1.110537 10.073077 10.244154 11.289466 12.681371 11.594843 12.512400 14.111307 5.134711 5.019666 6.913401 6.815315 4.663225 4.600446 7.594607 7.688805 2.557853 3.104076 2.518816 0.000000 2.439382 4.090877 8.601081 5.119307 5.283271 3.967873 2.688560 4.880868 6.292835 4.009095 7.330189 2.206366 1.105763 9.763614 9.952354 10.964866 12.369234 11.300719 12.186576 13.799351 4.604749 5.121982 6.400814 6.769839 4.106214 4.735619 7.533473 7.203908 2.990273 2.566503 3.113816 1.793041 0.000000 11.227511 12.045680 2.794442 12.366767 13.541152 10.964161 7.167983 4.790095 4.116880 6.303919 2.597138 8.601954 9.428754 2.193138 1.094086 3.451679 3.453139 2.172398 3.915587 4.732683 4.699660 4.670157 4.644555 4.632399 6.681624 6.653611 2.342912 2.365280 7.039202 8.827277 9.103537 9.463728 9.191966 0.000000 12.526206 13.521663 2.566355 13.270743 15.131460 12.750075 8.630491 6.279690 4.777606 7.252454 4.034348 9.750830 11.026282 2.166661 3.433564 1.094531 3.465940 3.908203 2.187080 4.745010 6.638056 6.618030 4.683306 4.677213 7.237171 7.159683 4.506354 4.507422 8.871065 9.624082 10.015601 11.337877 11.006682 4.347434 0.000000 13.689697 14.473386 4.661596 14.808147 15.948996 13.334379 9.644369 7.267966 6.490454 8.773620 4.962023 11.081810 11.880034 3.431536 2.169232 3.910651 2.173293 1.096884 3.425490 2.767378 7.148282 7.114110 6.910091 6.892908 9.113453 9.077083 4.702829 4.725573 9.482181 11.296443 11.574205 11.882403 11.604172 2.480672 5.004979 0.000000 14.798333 15.747409 4.552352 15.597509 17.343567 14.860338 10.799400 8.347961 6.952963 9.503214 5.864617 12.020538 13.207180 3.433170 3.918804 2.164013 2.181926 3.424800 1.097130 2.762229 8.568769 8.541171 6.962278 6.949608 9.554389 9.480913 6.095215 6.104508 10.933348 11.955577 12.330537 13.445261 13.110686 5.012710 2.511711 4.337687 0.000000 16.266070 17.248085 6.257991 17.353820 18.793601 16.249981 12.231487 9.751538 8.586109 11.107139 7.222503 13.570519 14.562292 4.888759 4.529911 4.209639 2.182643 3.307540 2.872687 1.106463 9.720501 9.844603 8.673831 8.832519 11.211124 11.287567 7.309624 7.109806 12.264269 13.577036 14.021760 14.729889 14.306850 5.424147 4.976517 3.558060 2.800185 0.000000 16.318963 17.060137 6.256421 17.099248 18.606807 15.970924 12.204237 9.730856 8.573271 11.086911 7.209521 13.559617 14.588210 4.886630 4.511326 4.226384 2.182666 3.283762 2.898822 1.106735 9.858133 9.658153 8.845264 8.642368 11.337621 11.132764 7.070017 7.315572 12.129411 13.675116 13.895042 14.651823 14.444552 5.397581 5.002379 3.519462 2.849424 1.779424 0.000000 15.946783 16.760589 6.290211 16.990104 18.263540 15.641609 11.874226 9.433012 8.454727 10.886398 6.975335 13.282523 14.166442 4.891164 4.082979 4.647617 2.180102 2.668914 3.477118 1.103786 9.374462 9.345199 8.744758 8.732645 11.144789 11.100547 6.820012 6.832011 11.765262 13.426314 13.734904 14.209931 13.907065 4.749113 5.621999 2.413534 3.832410 1.784051 1.783763 0.000000 4.167790 2.361271 11.957745 1.003820 2.823099 3.226130 6.359497 8.574393 9.655491 7.277691 10.956817 5.212380 4.999834 13.247570 13.712701 14.232269 15.975657 15.085867 15.547521 17.444963 9.051231 8.456667 9.955218 9.403185 7.637015 6.951099 10.898809 11.388641 6.305003 5.713275 4.369636 4.752806 6.031869 13.117315 14.019557 15.534271 16.329710 18.107931 17.783535 17.708354 0.000000 1.1379112 0.0445758 0.0443081 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= 232 232 233 233 234 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 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= 14535 NPrTT= 71357 LenC2= 9814 LenP2D= 29815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 233 233 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1657.47452223674 -1657.18192505488 0.292597181855 -1657.89337325175 -0.711448196868 -1655.63025362665 2.263119625106 -1658.10162577682 -2.471372150176 -1658.17572132317 -0.074095546345 -1658.19724329711 -0.021521973946 -1658.20028777511 -0.003044477991 -1658.20051919933 -0.000231424222 -1658.20059848504 -0.000079285712 -1658.20047762805 0.000120856985 -1658.20047695675 0.000000671304 -1658.20047862916 -0.000001672413 -1658.20047910372 -0.000000474556 -1658.20047928313 -0.000000179406 -1658.20047929828 -0.000000015156 -1658.20047929866 -0.000000000381 -1658.20047929879 -0.000000000130 -1658.20047929877 0.000000000025 -1658.20047930 19 1.654196455561e+03 -7.290178116772e+03 2.284784394549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01253457e+00 7.47686154e-02 1.47490634e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002274687 0.050902479 -0.077121110 0.089250079 0.076012151 -0.011487027 -0.008388731 0.003665247 0.000926764 0.052720218 0.016599397 0.032845836 -0.200747989 0.074951075 0.042548257 0.040438405 -0.214883071 -0.004729563 -0.002862510 0.017285280 0.007419347 -0.002968742 0.005206331 -0.001954781 -0.000584386 -0.003895280 -0.001422443 -0.002298703 -0.006833439 -0.012776286 0.000121245 0.014204736 0.008554466 0.013239823 -0.003733166 0.000604425 0.017533884 -0.011564947 -0.004881477 0.001971905 0.010767049 0.006999966 -0.003478130 -0.002860436 -0.002254637 0.000476728 -0.001178275 -0.000670008 0.006574525 -0.002449083 -0.000655095 0.001204212 -0.003499250 -0.002008317 0.004184409 0.002396331 0.002035054 0.010659075 -0.002506271 -0.000215620 -0.001685997 0.001931120 0.001354289 -0.000908156 -0.001071856 0.002488650 0.000727586 -0.002918463 -0.001995255 0.001096407 -0.003274878 -0.001172538 -0.000217120 -0.003776071 0.000651214 -0.000395091 -0.000689871 0.003490808 -0.003557256 -0.005169739 -0.000881179 -0.002963825 -0.002769432 -0.004565005 0.000492591 -0.004942983 0.000757112 0.000298347 -0.005945210 -0.001431696 -0.000281496 -0.000275934 -0.003497374 -0.002754310 0.003678606 0.002218885 -0.002823126 0.002284571 0.005297031 -0.005158486 -0.003752243 -0.002961176 -0.003036117 0.003144041 0.001550002 0.002559752 -0.003603246 -0.001879581 0.003753121 0.002594611 0.002085598 0.003635480 0.003631777 -0.001271407 0.002918372 0.000157698 0.004440486 -0.000316000 -0.003875518 -0.002410394 -0.010704681 0.006056161 0.015973775 0.214883071 0.031887263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1658.31286196164 -1658.31296929268 -0.000107331037 -1658.31263899409 0.000330298586 -1658.31294765430 -0.000308660211 -1658.31295708492 -0.000009430612 -1658.31297518536 -0.000018100441 -1658.31302791644 -0.000052731084 -1658.31302706806 0.000000848382 -1658.31300350732 0.000023560735 -1658.31302726270 -0.000023755372 -1658.31302701650 0.000000246194 -1658.31302903778 -0.000002021274 -1658.31302903982 -0.000000002041 -1658.31302903988 -0.000000000068 -1658.31302904008 -0.000000000200 -1658.31302904016 -0.000000000075 -1658.31302904 16 1.651939671219e+03 -7.136905985567e+03 2.210153586530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.315259 -88.125450 -18.814164 -18.805215 -18.804137 -18.789131 -14.014953 -9.960482 -9.958800 -9.948800 -9.946228 -9.942558 -9.914847 -9.909817 -9.909339 -9.904788 -9.904053 -9.902788 -9.900947 -9.890410 -7.905884 -7.724058 -5.925986 -5.925025 -5.921905 -5.748846 -5.743413 -5.732115 -1.009979 -0.964949 -0.928253 -0.913627 -0.851818 -0.775374 -0.751337 -0.733377 -0.697724 -0.677417 -0.671702 -0.648269 -0.621179 -0.604319 -0.578571 -0.562106 -0.550579 -0.536435 -0.519913 -0.483042 -0.480227 -0.467149 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29.116110 22.048641 15.957044 15.958785 15.956134 15.958795 15.959035 15.957764 15.956975 15.956612 15.954850 15.955037 15.955289 15.954563 15.956290 18.407279 18.395806 17.469598 17.475559 17.478727 17.455366 17.461874 17.477588 2.615031 2.523060 2.781508 2.890298 1.760545 1.517907 1.600365 1.612723 1.626835 1.631842 1.781310 2.336243 2.157348 1.823459 1.543401 1.534499 1.559861 1.362374 1.511747 2.261241 1.431659 1.157854 1.478794 1.121335 1.535468 2.438237 1.376441 1.372125 1.437469 1.130417 1.308176 1.656408 1.279307 1.357166 1.282928 1.390909 1.296939 1.392604 1.251615 1.392672 1.421246 1.125859 1.600349 1.462020 1.520463 1.062254 2.217732 2.325674 1.961490 2.269443 2.275607 1.522852 2.475728 1.929815 1.130811 1.719916 1.653222 2.868404 3.269917 3.218649 1.361342 2.365538 1.598900 2.687895 1.567587 1.907391 1.236792 1.089723 1.136402 1.112103 1.245328 1.236965 1.699618 1.172522 1.426950 1.352101 1.208890 1.237989 1.233086 1.247209 1.288679 1.223489 1.301184 1.428966 1.253068 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4.272476 3.081343 3.040930 4.648891 3.516180 5.354490 13.812640 13.847858 13.883748 13.839569 13.870591 13.851204 29.590105 29.678655 57.409263 57.408561 57.410671 57.409768 57.405674 57.408322 57.384370 57.400535 57.390425 57.380466 57.378587 57.396353 57.382212 80.072880 105.861899 105.858431 105.854725 105.841795 495.026349 495.139171 1.651939671219D+03 PT9781.400S 2017-11-10T23:16:01.000+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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.195612 0.967914 -0.257622 -0.627726 -0.512811 -0.482543 -0.280492 -0.391232 -0.393549 -0.384467 -0.327230 -0.312067 -0.736132 0.364577 -0.360581 -0.394251 0.460460 -0.436577 -0.336491 -0.822376 0.217393 0.187319 0.215050 0.214476 0.215606 0.193373 0.209467 0.212100 0.244742 0.219844 0.274532 0.297918 0.303629 0.250718 0.253981 0.232753 0.234461 0.228116 0.227974 0.223678 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22.53217 22.55366 22.57561 22.59684 22.61245 22.62589 22.65483 22.66294 22.70268 22.78295 31.47544 41.33005 41.36090 41.42002 41.56693 191.28147 191.55877 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 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 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 0.74118 1.22714 0.98022 1.00672 1.10497 0.89605 1.79220 1.79936 1.79928 0.21232 0.21189 0.21215 0.61155 0.69290 0.68788 0.44847 0.72047 0.75417 0.74119 1.22716 0.97948 1.00515 1.18901 0.57638 1.79557 1.79536 1.79643 0.20856 0.20993 0.21080 0.68711 0.66795 0.66956 0.27755 0.42733 0.56561 1.13233 0.85935 0.94397 0.90936 0.96461 1.18647 1.27843 0.16941 0.38566 0.43982 1.13269 0.85915 0.96932 0.96260 1.20148 1.10395 1.02054 0.47568 0.48666 0.34643 1.13291 0.85883 0.98843 1.01364 0.85608 1.20816 1.17833 0.29675 0.47701 0.48344 1.13290 0.85887 0.98521 1.01383 1.06991 1.00817 1.16810 0.40646 0.37540 0.48358 1.15929 0.83110 0.82978 0.74030 0.91956 0.94353 1.19157 0.09125 0.13374 0.44015 1.17428 0.81424 0.72280 0.62446 0.85389 0.88523 0.92217 0.06893 0.14030 0.17702 1.17426 0.81420 0.72340 0.62568 0.84988 0.89414 0.92643 0.05112 0.14495 0.19029 1.17434 0.81426 0.73255 0.62350 0.81239 0.88949 0.92401 0.03367 0.14492 0.21283 1.17441 0.81414 0.74433 0.62800 0.77783 0.87607 0.92870 0.04602 0.13413 0.18041 1.17434 0.81429 0.73431 0.59769 0.80216 0.89962 0.92709 0.00563 0.13775 0.17436 1.17435 0.81412 0.71719 0.83002 0.79088 0.90833 0.94114 0.11101 0.20437 0.27110 1.17446 0.81406 0.77604 0.30176 0.78354 0.90680 0.84185 -0.07951 -0.01254 0.14073 1.17432 0.81415 0.74714 0.51898 0.92985 0.88410 0.82415 0.08442 0.10978 0.25392 1.17435 0.81410 0.74920 0.54570 0.90888 0.90775 0.81089 0.04243 0.19365 0.23310 1.17440 0.81409 0.75563 0.38540 0.89638 0.88233 0.79964 -0.11797 -0.15237 0.12232 1.17441 0.81402 0.75076 0.55960 0.90782 0.90142 0.79674 0.08879 0.19573 0.23291 1.17440 0.81408 0.75234 0.54347 0.92285 0.89143 0.79457 0.12808 0.08798 0.22231 1.17420 0.81433 0.72321 0.73000 0.88018 0.92332 0.92528 0.16001 0.24229 0.23603 0.51172 0.27062 0.51265 0.30169 0.51115 0.27452 0.51118 0.27446 0.51449 0.26526 0.51146 0.28722 0.51424 0.28349 0.51421 0.28061 0.50156 0.22818 0.51321 0.26578 0.50894 0.26103 0.49589 0.19538 0.50246 0.19844 0.51723 0.23845 0.51238 0.24021 0.51681 0.25680 0.51607 0.25434 0.50837 0.26365 0.50817 0.26281 0.51154 0.26593 0.47323 0.14711 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.101097 0.969875 -0.269408 -0.558503 -0.493594 -0.502426 -0.280274 -0.383308 -0.394337 -0.361966 -0.304047 -0.267229 -0.762503 0.352815 -0.340815 -0.380060 0.440162 -0.422215 -0.331519 -0.808850 0.217666 0.185656 0.214332 0.214363 0.220258 0.201321 0.202271 0.205187 0.270263 0.221011 0.230030 0.308729 0.299105 0.244318 0.247418 0.226389 0.229592 0.227980 0.229019 0.222531 0.379667 0.00000 1.55716341e+00 6.92730215e-02 5.57586450e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9579 0.1761 0.1417 3.9644 -175.1142 -137.6965 -133.3292 -13.2551 -9.9565 2.0708 -26.4009 11.0168 15.3841 -13.2551 -9.9565 2.0708 886.9793 0.9164 21.5182 160.9333 63.6481 125.4516 53.5778 1.6843 -6.0367 15.9266 -31627.4487 -809.1541 -603.7945 -575.9334 -1413.9003 217.2771 28.1077 -507.5157 13.6956 -5165.6416 -4609.7962 -240.4876 121.3640 -87.4564 103.4149 0 -1658.313029 7.043E-9 1.599E-5 -19.6284377,8.1907513,11.4376863,-9.8548255,-7.4023877,1.5396072 C01 [X(C13H21N1O4S2)] 1.5571634 0.069273 0.0557586 @ -0.000009016 0.000032510 -0.000057132 -0.000042000 0.000012942 0.000047124 -0.000018466 -0.000047568 -0.000024159 -0.000018395 -0.000040656 0.000010077 0.000017107 0.000011997 -0.000013439 0.000015364 -0.000012988 0.000010856 0.000010566 0.000028883 0.000033232 0.000002832 -0.000000959 0.000002533 -0.000007879 -0.000003514 -0.000004087 -0.000024070 -0.000022911 -0.000020308 0.000045493 0.000043168 0.000025920 0.000005015 -0.000017613 -0.000010111 0.000064372 -0.000014890 0.000017571 -0.000011143 0.000029467 0.000009662 0.000002894 -0.000008373 -0.000004441 0.000002720 -0.000002933 0.000005104 0.000004270 0.000000451 -0.000002818 -0.000003047 -0.000006070 -0.000001452 -0.000000511 0.000000746 -0.000001741 -0.000004827 0.000001446 -0.000001633 -0.000000182 0.000001776 -0.000000112 0.000001110 0.000000814 -0.000000109 -0.000002988 0.000001440 0.000002545 0.000004794 0.000000787 0.000001076 0.000000450 0.000002019 0.000003631 -0.000000199 0.000001210 0.000003464 -0.000005135 -0.000010044 -0.000001680 -0.000006849 0.000000606 -0.000006045 -0.000001395 0.000003558 -0.000011526 -0.000001800 0.000000109 -0.000000225 -0.000010218 0.000002035 0.000004876 -0.000005889 0.000006340 -0.000001268 -0.000023540 0.000006194 -0.000007683 -0.000003721 -0.000000480 -0.000000397 -0.000002135 -0.000000449 0.000001833 0.000001286 -0.000000194 -0.000002650 0.000002069 -0.000000950 0.000000855 0.000002972 0.000001962 0.000000373 0.000002092 -0.000004362 0.000001307 0.000001223 -0.000001712 -0.000004520 0.000016776 0.000006206 -0.000004501 298.2733999999998 AuxInfo=1/0/N:20,8,9,18,19,15,16,10,12,11,13,17,14,7,3,1;4,5,6,2/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000210377 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H21NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2733999999998 0 1 AuxInfo=1/0/N:20,8,9,18,19,15,16,10,12,11,13,17,14,7,3,1;4,5,6,2/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27333.inp" -scrdir="/scratch/" chk=000210377-Freq.chk nprocshared=4 mem=3GB #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 000210377 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 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 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 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| 0.000092 0.000029 0.073235 0.026452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.600433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.4996629074 258 588 258 85 85 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 0 298.2733999999998 AuxInfo=1/0/N:20,8,9,18,19,15,16,10,12,11,13,17,14,7,3,1;4,5,6,2/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.479334 0.000000 10.265723 11.232264 0.000000 3.267010 1.862190 11.180536 0.000000 3.515285 1.617101 12.822981 2.808227 0.000000 3.335967 1.625320 10.393023 2.824360 2.790690 0.000000 4.133875 5.126343 6.247214 5.473701 6.674482 4.510040 0.000000 6.588470 7.542758 3.806865 7.743730 9.103701 6.733426 2.488845 0.000000 7.863554 8.856746 2.411119 8.842288 10.448217 8.099420 3.863734 1.545060 0.000000 5.327137 6.371773 4.970674 6.407953 7.960572 5.788967 1.474493 1.541152 2.559991 0.000000 9.121027 10.051324 1.471290 10.167479 11.615873 9.151235 5.036795 2.548023 1.530589 3.921283 0.000000 2.831979 4.032049 7.485594 4.260805 5.577152 3.829100 1.468856 3.853137 5.074817 2.518854 6.375310 0.000000 1.868913 3.214934 8.657759 4.079394 4.583836 3.113125 2.443568 4.891365 6.276020 3.809137 7.427810 1.539736 0.000000 11.542526 12.471063 1.407834 12.486317 14.046630 11.550301 7.480551 4.997305 3.734815 6.281258 2.462999 8.779610 9.879075 0.000000 11.905475 12.764870 2.500535 12.961519 14.295368 11.730759 7.818182 5.358122 4.401242 6.803452 2.898590 9.210659 10.150233 1.415082 0.000000 12.639720 13.597072 2.388834 13.481544 15.191973 12.731103 8.635862 6.189726 4.789900 7.342990 3.736094 9.860303 11.044742 1.417265 2.450824 0.000000 14.276220 15.151461 4.260124 15.241105 16.701273 14.128457 10.192628 7.707732 6.559905 9.076381 5.169723 11.544988 12.556812 2.855487 2.473436 2.468348 0.000000 13.295770 14.132166 3.766939 14.348711 15.650042 13.058257 9.214185 6.765411 5.808540 8.218578 4.313511 10.616449 11.526614 2.443438 1.415893 2.813812 1.414286 0.000000 13.943305 14.873638 3.690287 14.808007 16.457904 13.948430 9.904060 7.429035 6.099485 8.659405 4.905486 11.172128 12.307056 2.443785 2.821719 1.406397 1.422817 2.427145 0.000000 15.750829 16.603770 5.779042 16.721882 18.141210 15.542429 11.665908 9.187903 8.072784 10.578258 6.662475 13.034189 14.013009 4.375009 3.870201 3.858934 1.519542 2.560824 2.559135 0.000000 6.601401 7.767161 4.136416 8.180707 9.265434 6.990966 2.714071 1.107337 2.193308 2.166204 2.798535 4.079537 4.864750 5.190007 5.373327 6.446661 7.767884 6.741127 7.610458 9.209599 0.000000 6.818663 7.430861 4.118120 7.701806 8.968343 6.415438 2.723920 1.110950 2.182933 2.176617 2.781633 4.143598 5.046938 5.164530 5.343199 6.422009 7.735684 6.708365 7.581960 9.174991 1.780570 0.000000 7.911782 9.163729 2.622126 9.093514 10.747686 8.578659 4.173458 2.188730 1.106831 2.805962 2.157826 5.214485 6.452202 3.966702 4.795696 4.844728 6.782052 6.158841 6.190460 8.291848 2.550669 3.102830 0.000000 8.079077 8.865656 2.618664 8.650344 10.477459 8.103026 4.169028 2.190521 1.106837 2.805550 2.157373 5.251545 6.577155 3.956184 4.782044 4.834498 6.765859 6.142657 6.177048 8.273530 3.110151 2.541799 1.778719 0.000000 5.337514 6.743450 5.113596 6.713123 8.300114 6.397549 2.098706 2.179814 2.815499 1.108014 4.231167 2.727217 4.027934 6.458017 7.093598 7.421141 9.274061 8.499477 8.765024 10.782129 2.504936 3.094087 2.607281 3.169240 0.000000 5.647303 6.403322 5.054549 6.149826 8.019487 5.822423 2.160231 2.182390 2.764788 1.117947 4.195001 2.859687 4.300729 6.400887 7.051037 7.351985 9.217029 8.454385 8.697584 10.724554 3.090922 2.550961 3.095143 2.547424 1.783923 0.000000 9.327481 10.006050 2.122633 10.170164 11.549196 8.958337 5.195073 2.814439 2.188743 4.244407 1.110978 6.591770 7.571020 2.747619 2.835079 4.069714 5.171630 4.187540 5.092939 6.605669 3.162773 2.588337 3.091947 2.520736 4.796095 4.425426 0.000000 9.185288 10.279096 2.122455 10.558517 11.802817 9.401141 5.202939 2.816798 2.189595 4.247936 1.110726 6.565848 7.465841 2.757949 2.854637 4.076691 5.188565 4.207886 5.104232 6.624588 2.611174 3.152023 2.520365 3.092040 4.442488 4.768664 1.803131 0.000000 4.467851 5.012675 6.419641 5.506676 6.531330 4.092845 1.028434 2.674867 4.136212 2.107143 5.122592 2.102581 2.688190 7.566304 7.768327 8.785975 10.182578 9.132608 9.997936 11.623300 2.938463 2.474661 4.673812 4.387182 2.984413 2.591464 5.060525 5.318887 0.000000 3.001861 4.676203 7.484394 4.724024 6.144855 4.760730 2.096102 4.090581 5.115830 2.671042 6.493415 1.106672 2.180186 8.817195 9.356844 9.815807 11.618443 10.766432 11.156360 13.120092 4.251161 4.636423 5.017495 5.334727 2.410265 3.053930 6.884865 6.642207 2.987022 0.000000 3.003189 3.627905 7.844092 3.460265 5.227372 3.460260 2.177345 4.364041 5.459796 2.963985 6.814890 1.114843 2.176291 9.163710 9.664496 10.186274 11.950790 11.071208 11.517774 13.446825 4.814929 4.522764 5.671527 5.412053 3.293468 2.876119 6.952269 7.162467 2.549772 1.785303 0.000000 2.434135 2.827141 8.907928 3.954879 4.181799 2.254400 2.746846 5.108580 6.565948 4.196110 7.613343 2.190535 1.110537 10.073076 10.244153 11.289466 12.681371 11.594843 12.512400 14.111307 5.134711 5.019666 6.913401 6.815315 4.663225 4.600445 7.594606 7.688804 2.557852 3.104076 2.518816 0.000000 2.439382 4.090876 8.601082 5.119307 5.283271 3.967872 2.688560 4.880869 6.292835 4.009095 7.330189 2.206366 1.105762 9.763614 9.952354 10.964867 12.369234 11.300719 12.186577 13.799352 4.604749 5.121982 6.400815 6.769839 4.106214 4.735619 7.533473 7.203908 2.990273 2.566503 3.113816 1.793040 0.000000 11.227511 12.045680 2.794441 12.366767 13.541152 10.964160 7.167982 4.790094 4.116880 6.303919 2.597138 8.601953 9.428753 2.193138 1.094086 3.451678 3.453139 2.172398 3.915587 4.732683 4.699659 4.670156 4.644554 4.632398 6.681623 6.653610 2.342912 2.365279 7.039202 8.827276 9.103537 9.463727 9.191966 0.000000 12.526207 13.521663 2.566356 13.270743 15.131461 12.750075 8.630491 6.279690 4.777606 7.252455 4.034348 9.750831 11.026282 2.166661 3.433564 1.094531 3.465940 3.908203 2.187079 4.745010 6.638056 6.618030 4.683306 4.677213 7.237171 7.159684 4.506355 4.507422 8.871065 9.624083 10.015602 11.337877 11.006683 4.347433 0.000000 13.689697 14.473386 4.661596 14.808147 15.948996 13.334379 9.644369 7.267966 6.490454 8.773621 4.962024 11.081809 11.880034 3.431536 2.169232 3.910651 2.173293 1.096884 3.425491 2.767378 7.148282 7.114110 6.910090 6.892908 9.113452 9.077083 4.702829 4.725572 9.482180 11.296442 11.574205 11.882402 11.604172 2.480673 5.004979 0.000000 14.798334 15.747410 4.552352 15.597509 17.343567 14.860338 10.799400 8.347961 6.952964 9.503215 5.864617 12.020539 13.207180 3.433170 3.918805 2.164013 2.181927 3.424800 1.097130 2.762229 8.568769 8.541171 6.962278 6.949608 9.554389 9.480913 6.095215 6.104508 10.933348 11.955578 12.330538 13.445261 13.110687 5.012710 2.511711 4.337687 0.000000 16.266070 17.248085 6.257991 17.353819 18.793601 16.249980 12.231487 9.751537 8.586108 11.107139 7.222503 13.570518 14.562291 4.888759 4.529911 4.209638 2.182642 3.307540 2.872687 1.106462 9.720501 9.844602 8.673830 8.832519 11.211123 11.287567 7.309624 7.109805 12.264269 13.577035 14.021759 14.729888 14.306850 5.424147 4.976516 3.558060 2.800185 0.000000 16.318963 17.060137 6.256421 17.099248 18.606808 15.970923 12.204237 9.730856 8.573271 11.086912 7.209522 13.559617 14.588209 4.886630 4.511326 4.226384 2.182666 3.283762 2.898823 1.106735 9.858133 9.658152 8.845264 8.642368 11.337621 11.132764 7.070017 7.315572 12.129411 13.675116 13.895043 14.651822 14.444552 5.397581 5.002378 3.519462 2.849424 1.779424 0.000000 15.946782 16.760589 6.290210 16.990103 18.263540 15.641608 11.874225 9.433011 8.454727 10.886398 6.975335 13.282522 14.166441 4.891164 4.082979 4.647616 2.180101 2.668914 3.477117 1.103785 9.374462 9.345198 8.744757 8.732645 11.144788 11.100547 6.820012 6.832010 11.765262 13.426314 13.734904 14.209930 13.907064 4.749113 5.621998 2.413534 3.832409 1.784051 1.783762 0.000000 4.167789 2.361271 11.957745 1.003820 2.823099 3.226130 6.359498 8.574393 9.655491 7.277690 10.956816 5.212379 4.999834 13.247569 13.712701 14.232269 15.975657 15.085867 15.547521 17.444963 9.051231 8.456667 9.955218 9.403185 7.637015 6.951098 10.898809 11.388642 6.305003 5.713275 4.369636 4.752806 6.031869 13.117315 14.019557 15.534271 16.329710 18.107930 17.783535 17.708353 0.000000 C13H21NO4S2 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 0 298.2733999999998 AuxInfo=1/0/N:20,8,9,18,19,15,16,10,12,11,13,17,14,7,3,1;4,5,6,2/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,16.1;2.1,3.1,4.3/rA:41S1S3OOO1O1NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s7s8;s3s9;s7;s1s12;s3;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1379112 0.0445758 0.0443081 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= 14535 NPrTT= 71357 LenC2= 9814 LenP2D= 29815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 230 230 231 232 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1657.53616978126 -1657.79356094015 -0.257391158890 -1657.64053464262 0.153026297531 -1655.75933723695 1.881197405668 -1655.75919149433 0.000145742627 -1654.29156507732 1.467626417007 -1637.92337984985 16.368185227467 -1649.95028296878 -12.026903118926 -1655.39630339126 -5.446020422480 -1657.36498832996 -1.968684938700 -1657.65411083694 -0.289122506979 -1657.62704550511 0.027065331833 -1657.74951063506 -0.122465129952 -1658.19173918754 -0.442228552479 -1657.45490095163 0.736838235902 -1658.03659359231 -0.581692640677 -1658.24664165173 -0.210048059423 -1658.30869986750 -0.062058215762 -1658.31201802792 -0.003318160421 -1658.31272892537 -0.000710897451 -1658.31298982999 -0.000260904623 -1658.31300492242 -0.000015092429 -1658.31300916180 -0.000004239383 -1658.31300970067 -0.000000538862 -1658.31301048518 -0.000000784510 -1658.31301061890 -0.000000133724 -1658.31301065196 -0.000000033062 -1658.31301065676 -0.000000004798 -1658.31301065740 -0.000000000642 -1658.31301065741 -0.000000000004 -1658.31301065743 -0.000000000022 -1658.31301066 31 1.651939767235e+03 -7.136906220013e+03 2.210153779213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 8.71D+04 2.45D+02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.69D+04 2.26D+01. 123 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.83D+01 7.33D-01. 123 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.03D-02 2.84D-02. 72 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 5.08D-06 1.70D-04. 9 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.37D-10 2.38D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 6.95D-14 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.03D-13 Solved reduced A of dimension 576 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 615.092 13.665 180.626 14.400 -5.762 160.279 2097.021 124.667 469.898 93.452 34.984 361.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3397.900S 2017-11-10T23:30:21.000+01:00 -88.31526 -88.12546 -18.81416 -18.80521 -18.80414 -18.78913 -14.01495 -9.96048 -9.95880 -9.94880 -9.94622 -9.94256 -9.91485 -9.90982 -9.90933 -9.90478 -9.90405 -9.90278 -9.90094 -9.89041 -7.90588 -7.72406 -5.92598 -5.92502 -5.92190 -5.74885 -5.74342 -5.73212 -1.00998 -0.96495 -0.92825 -0.91363 -0.85182 -0.77537 -0.75134 -0.73338 -0.69772 -0.67741 -0.67170 -0.64827 -0.62118 -0.60432 -0.57857 -0.56211 -0.55058 -0.53643 -0.51991 -0.48304 -0.48023 -0.46715 -0.45613 -0.44557 -0.43534 -0.42839 -0.42390 -0.41599 -0.41293 -0.41114 -0.39034 -0.37717 -0.37398 -0.37105 -0.36979 -0.36834 -0.35053 -0.34721 -0.34091 -0.33399 -0.32644 -0.32291 -0.31746 -0.31393 -0.30287 -0.30247 -0.29543 -0.28837 -0.27844 -0.27714 -0.27162 -0.26646 -0.26175 -0.23069 -0.22482 -0.19864 -0.18728 -0.18626 -0.10774 -0.04815 -0.03694 -0.02228 -0.02181 0.01656 0.04159 0.04718 0.05275 0.06868 0.07766 0.08660 0.09873 0.09978 0.10108 0.10537 0.11561 0.12652 0.13269 0.13729 0.13957 0.14653 0.14794 0.15397 0.15606 0.16208 0.16575 0.17072 0.17962 0.18066 0.18342 0.18768 0.19983 0.20146 0.20598 0.20842 0.22091 0.22970 0.24115 0.24886 0.25137 0.26545 0.26921 0.26940 0.27828 0.28785 0.29193 0.30240 0.30980 0.31568 0.31967 0.32766 0.33570 0.33928 0.35240 0.35452 0.36012 0.36504 0.37694 0.38691 0.39049 0.39510 0.40230 0.40513 0.41194 0.42022 0.43012 0.43262 0.43483 0.44497 0.44747 0.45807 0.46872 0.47804 0.48274 0.48959 0.50106 0.51631 0.52669 0.52989 0.53450 0.54250 0.57250 0.59019 0.59979 0.61260 0.62199 0.63115 0.63596 0.65400 0.66073 0.67003 0.69600 0.71066 0.72659 0.74032 0.74592 0.75136 0.77398 0.77479 0.78636 0.81477 0.82766 0.83109 0.84332 0.88009 0.89353 0.89976 0.90719 0.92337 0.93480 0.94276 0.96938 0.97203 0.97619 0.98377 1.01019 1.01290 1.02424 1.03983 1.05125 1.06469 1.07033 1.08491 1.10294 1.11171 1.12075 1.13393 1.14102 1.14494 1.16053 1.18252 1.19047 1.23942 1.27115 1.27825 1.29449 1.33794 1.34531 1.41690 1.47346 1.51348 1.54228 1.80344 4.97399 5.01742 5.02520 5.10141 5.12240 5.16620 7.09052 7.33144 22.29088 22.46930 22.51115 22.53218 22.55367 22.57562 22.59685 22.61245 22.62589 22.65483 22.66295 22.70268 22.78295 31.47544 41.33006 41.36090 41.42002 41.56693 191.28147 191.55877 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.101163 0.969853 -0.269428 -0.558492 -0.493603 -0.502418 -0.280264 -0.383317 -0.394331 -0.361987 -0.304092 -0.267234 -0.762528 0.352922 -0.340837 -0.380097 0.440240 -0.422255 -0.331573 -0.808873 0.217668 0.185661 0.214335 0.214357 0.220265 0.201331 0.202284 0.205204 0.270260 0.221000 0.230030 0.308723 0.299093 0.244317 0.247430 0.226405 0.229586 0.227982 0.229022 0.222537 0.379664 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 S S O O O O N C C C C C C C C C C C C C 0.101163 0.969853 -0.269428 -0.178828 -0.493603 -0.502418 -0.010004 0.020012 0.034361 0.059609 0.103397 0.183796 -0.154713 0.352922 -0.096521 -0.132667 0.440240 -0.195850 -0.101987 -0.129333 0.00000 -1.55659803e+00 -9.28238341e-02 2.90647389e-02 6.15091931e+02 1.36648835e+01 1.80626334e+02 1.43999175e+01 -5.76201101e+00 1.60278730e+02 -6.1920 -3.7966 -0.0021 0.0008 0.0013 4.2552 8.9624 12.5028 16.8640 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 8.0576 11.4240 15.7897 24.0054 31.6109 44.8519 65.4929 67.9933 82.4501 90.0062 114.0485 124.8390 129.2140 135.5894 149.2763 160.1017 165.2270 174.7450 185.0537 211.4553 242.8662 264.2880 282.5841 305.1703 319.7375 329.3828 334.5835 401.1368 406.2015 412.9503 443.8718 490.3280 507.8337 523.4985 539.4638 613.4185 634.7431 699.4340 710.9433 733.5158 742.7910 752.3673 803.7711 816.5903 819.7417 826.7689 828.7704 925.5662 932.4064 933.2453 962.4493 970.0495 980.2067 987.7529 1006.1616 1022.2355 1036.0131 1047.0755 1056.1900 1067.5664 1070.6358 1108.0022 1114.9095 1121.1449 1151.5916 1159.2562 1180.5361 1190.8993 1216.5491 1224.7999 1239.2175 1250.4649 1271.9336 1283.3072 1288.7947 1291.9516 1306.3186 1320.0750 1349.3761 1369.8746 1381.6199 1388.5999 1399.6178 1415.1730 1419.7741 1455.8449 1469.5098 1471.4870 1471.6344 1477.8631 1480.2863 1486.8498 1491.9638 1504.6977 1586.5915 1625.7396 2878.4546 2916.5477 2941.0774 2957.1628 2962.6820 2973.3077 2994.9135 2996.7942 3001.9539 3026.0052 3029.2469 3050.1118 3055.3697 3064.5291 3080.3237 3121.3184 3123.6802 3159.0129 3162.8466 3454.3817 3455.2659 6.3520 4.5863 7.1246 4.9329 6.1128 4.2115 1.6642 1.4957 3.1550 2.4001 3.1648 4.5667 2.3982 3.2705 2.1890 4.3419 3.8037 2.9402 2.4772 4.4362 4.4626 4.0701 9.1665 6.4834 4.7241 4.2744 3.2665 8.7329 4.0056 2.9356 5.0786 3.5969 2.4540 17.2558 4.7380 1.2879 6.7572 4.5707 2.9852 5.0074 1.2330 1.0790 1.3102 6.0584 1.2584 14.0534 1.3422 1.2730 7.9524 1.2990 1.3460 3.4540 2.0091 1.7526 2.6142 2.6890 3.3473 1.5258 1.2414 3.1635 2.6299 2.5749 1.3560 1.2642 1.8536 1.9869 1.2843 1.4184 2.1308 5.1079 1.2294 1.2504 1.2656 1.0584 1.1409 1.1211 1.2912 1.2714 1.3946 3.6645 1.4281 1.6202 1.2557 3.4851 1.0802 1.2418 1.0694 1.0457 1.0950 1.0989 1.1082 1.1332 1.1216 2.1583 6.4542 6.3906 1.0700 1.0692 1.0551 1.0633 1.0635 1.0372 1.0628 1.1058 1.0830 1.0903 1.0997 1.0977 1.0980 1.1048 1.0986 1.0893 1.0889 1.0940 1.0953 1.0698 1.0711 0.0002 0.0004 0.0010 0.0017 0.0036 0.0050 0.0042 0.0041 0.0126 0.0115 0.0243 0.0419 0.0236 0.0354 0.0287 0.0656 0.0612 0.0529 0.0500 0.1169 0.1551 0.1675 0.4313 0.3557 0.2845 0.2732 0.2154 0.8279 0.3894 0.2949 0.5895 0.5095 0.3729 2.7862 0.8124 0.2855 1.6040 1.3174 0.8890 1.5874 0.4008 0.3599 0.4987 2.3802 0.4982 5.6598 0.5432 0.6425 4.0734 0.6666 0.7346 1.9150 1.1373 1.0075 1.5593 1.6555 2.1168 0.9856 0.8159 2.1242 1.7761 1.8625 0.9931 0.9362 1.4483 1.5732 1.0546 1.1852 1.8581 4.5146 1.1123 1.1520 1.2063 1.0270 1.1165 1.1025 1.2982 1.3053 1.4961 4.0516 1.6061 1.8407 1.4493 4.1123 1.2829 1.5508 1.3607 1.3341 1.3972 1.4141 1.4308 1.4760 1.4709 2.8791 9.5724 9.9516 5.2233 5.3585 5.3773 5.4786 5.4998 5.4025 5.6164 5.8514 5.7501 5.8822 5.9456 6.0170 6.0393 6.1128 6.1414 6.2530 6.2602 6.4321 6.4557 7.5212 7.5344 0.8070 0.8439 0.6118 0.4223 0.3411 1.5070 1.4510 1.0933 0.6807 0.0448 24.1883 3.0081 5.0770 5.3900 2.1265 2.3422 6.9851 21.5620 58.9912 65.6787 9.9337 12.3661 25.2104 15.5493 2.4690 4.7914 8.4836 31.6972 37.7719 0.0337 1.6922 41.5753 20.8186 205.3981 2.4875 198.3947 0.2401 1.6722 0.5919 17.1760 8.3984 10.8479 31.2203 15.1670 19.4280 105.1251 24.3533 3.6764 74.3809 10.5131 0.4725 34.6149 20.2093 3.5483 13.3924 1.8024 4.8985 11.0834 67.6261 0.2285 2.8102 6.1188 27.1740 15.9817 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