Gaussian 09 GINC-KIMIK2031 CBGUSER 000246856 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 343.1436999999998 0 1 AuxInfo=1/0/N:18,19,16,17,11,20,21,9,10,13,15,12,8,14,22,1,2,7,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,21.1/rA:44ClClSOO1NNC3CCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;;s3s11;s7s11;s3s12;s8;s8;s12s16;s12s17;s1s9;s2s10;s4s5s14;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18674.inp" -scrdir="/scratch/" chk=000246856.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 000246856 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 35 35 32 16 16 14 14 12 12 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 1 34.9688527 34.9688527 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 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 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 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 R42 R43 R44 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 20 21 13 15 22 44 22 8 9 10 14 42 43 16 17 20 23 24 21 25 26 13 14 27 28 15 18 19 29 30 22 31 32 33 18 34 19 35 36 37 38 39 40 41 1.7874 1.7918 1.8174 1.8273 1.3706 0.9956 1.2077 1.4257 1.4841 1.4898 1.4757 1.0168 1.0176 1.4126 1.4144 1.5328 1.1178 1.115 1.5325 1.1135 1.1155 1.5208 1.5448 1.1124 1.1125 1.4901 1.4034 1.4049 1.1111 1.1053 1.5358 1.1287 1.1057 1.1061 1.3932 1.0881 1.3916 1.0886 1.0908 1.0911 1.1051 1.108 1.1059 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 22 8 8 9 14 14 42 6 6 16 6 6 6 20 20 23 6 6 6 21 21 25 13 13 13 14 14 27 15 15 18 3 3 3 11 11 29 7 7 7 11 11 22 3 3 3 12 12 32 8 8 18 8 8 19 12 12 16 12 12 17 1 1 1 9 9 38 2 2 2 10 10 40 4 4 5 3 4 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 15 44 9 10 10 42 43 43 16 17 17 20 23 24 23 24 24 21 25 26 25 26 26 14 27 28 27 28 28 18 19 19 11 29 30 29 30 30 11 22 31 22 31 31 12 32 33 32 33 33 18 34 34 19 35 35 16 36 36 17 37 37 9 38 39 38 39 39 10 40 41 40 41 41 5 14 14 103.2609 113.1892 118.438 118.5736 114.1042 111.5222 111.7328 107.57 120.8799 120.1312 118.8055 113.0967 108.6606 108.629 110.1591 110.5183 105.4726 107.4726 111.1983 112.2886 109.9183 110.4411 105.5431 113.9468 110.1938 110.5109 107.6042 108.4252 105.7963 120.6391 120.5278 118.8308 109.9113 106.0629 110.5306 112.0279 111.8878 106.2171 111.3356 112.1885 107.9825 108.9102 108.2609 108.0309 104.1729 110.5836 110.4182 112.5603 112.4707 106.6987 120.2544 120.9101 118.8354 120.2898 120.6295 119.0757 120.9295 119.8522 119.2175 120.8894 119.7927 119.3171 108.0333 107.945 108.0608 112.5989 112.1086 107.925 107.9263 108.1806 108.1943 112.133 112.2997 107.9633 120.5493 110.0147 129.4309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 15 13 13 13 44 44 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 42 42 42 43 43 43 6 6 17 17 6 6 16 16 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 14 14 14 27 27 27 28 28 28 13 13 13 27 27 27 28 28 28 18 18 18 19 19 19 15 15 19 19 15 15 18 18 7 7 11 11 31 31 8 8 34 34 8 8 35 35 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 15 15 15 22 22 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 18 18 18 18 19 19 19 19 11 29 30 12 32 33 5 14 16 17 16 17 20 23 24 20 23 24 21 25 26 21 25 26 11 22 31 11 22 31 18 34 18 34 19 35 19 35 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 3 29 30 3 29 30 3 29 30 7 22 31 7 22 31 7 22 31 3 32 33 3 32 33 16 36 16 36 17 37 17 37 4 5 4 5 4 5 12 36 12 36 12 37 12 37 79.1391 -159.5685 -44.8498 179.7859 -59.0478 58.8121 -2.017 178.7342 -161.6145 23.3661 -16.148 168.8325 69.208 -53.4398 -167.7071 -77.74 159.6122 45.345 96.9429 -142.715 -24.707 -116.1571 4.185 122.193 177.641 -60.0105 58.9258 -61.9264 60.422 179.3583 -174.9133 5.113 0.1711 -179.8027 174.9039 -4.2692 -0.2182 -179.3913 179.7565 60.647 -61.2852 -58.4332 -177.5428 60.525 57.7237 -61.3858 176.682 -179.1314 61.8171 -59.9633 59.7194 -59.3321 178.8875 -56.3348 -175.3863 62.8333 171.6173 53.9711 -65.1868 -67.3219 175.0319 55.874 49.247 -68.3991 172.443 64.4079 -59.8128 -177.0437 -58.0842 177.695 60.4641 -172.0838 63.6955 -53.5355 90.9109 -28.9287 -149.4959 -88.5274 151.633 31.0658 -179.6948 -0.0286 -0.2471 179.4191 179.6476 -0.0094 0.1993 -179.4577 147.8835 -31.2788 -88.4012 92.4364 28.9758 -150.1866 0.0621 -179.6062 -179.9637 0.3681 0.0331 179.6917 179.219 -1.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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 44 44 44 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= 17766 NPrTT= 86430 LenC2= 13023 LenP2D= 38943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00242 0.00265 0.00325 0.00333 0.00411 0.00444 0.00463 0.00509 0.00675 0.00769 0.00942 0.01570 0.01821 0.01950 0.01966 0.02062 0.02077 0.02102 0.02104 0.02133 0.02149 0.02646 0.03037 0.03531 0.03713 0.04308 0.04478 0.04588 0.04791 0.04921 0.05193 0.05383 0.05437 0.05456 0.05483 0.05502 0.05723 0.05765 0.06218 0.06273 0.06981 0.08489 0.08958 0.09230 0.11135 0.11592 0.12266 0.12712 0.12825 0.13630 0.14239 0.15215 0.15750 0.15945 0.16000 0.16006 0.16012 0.16021 0.16066 0.16086 0.16131 0.16257 0.17176 0.17931 0.19136 0.20761 0.21515 0.22001 0.22270 0.22378 0.22506 0.22809 0.22947 0.22988 0.24003 0.24309 0.24864 0.24987 0.25257 0.25367 0.25563 0.25645 0.26933 0.27165 0.28347 0.28808 0.29209 0.29276 0.30543 0.31126 0.31907 0.32102 0.32148 0.32322 0.32373 0.32407 0.32542 0.32829 0.33009 0.33030 0.33053 0.33085 0.33113 0.33141 0.33203 0.34365 0.34571 0.34695 0.34781 0.34865 0.35097 0.38254 0.39783 0.40851 0.42204 0.42919 0.44474 0.44841 0.45439 0.45516 0.47718 0.48558 0.49029 0.50689 0.96817 RFO step: Lambda=-1.28458956D-08. 1 2 0.00074179 0.00000028 0.00000014 0.00000004 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 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.57541 3.57610 3.58152 3.63649 2.64774 1.88265 2.36454 2.67485 2.78221 2.78229 2.77399 1.93644 1.93942 2.69916 2.70059 2.91195 2.08708 2.08699 2.91178 2.08700 2.08695 2.90592 2.95622 2.08740 2.08833 2.84619 2.67771 2.67920 2.08682 2.08697 2.91196 2.08775 2.08307 2.08559 2.66024 2.06708 2.65847 2.06727 2.07256 2.07228 2.07897 2.07717 2.07903 2.07732 1.73433 1.91572 2.11846 2.11756 2.04711 1.98405 1.97383 1.93493 2.11730 2.11689 2.04899 1.93575 1.93804 1.90668 1.91873 1.90332 1.85945 1.93398 1.90724 1.93772 1.90358 1.91941 1.86016 1.98256 1.91518 1.91742 1.85416 1.90493 1.88646 2.11808 2.11771 2.04726 1.96963 1.82482 1.87225 1.95522 1.94452 1.89100 1.95087 1.96966 1.90032 1.90659 1.86082 1.87065 1.91667 1.87880 1.85253 1.94752 1.95541 1.90899 2.10956 2.10878 2.06484 2.10995 2.10874 2.06448 2.12543 2.08325 2.07450 2.12515 2.08227 2.07571 1.90796 1.84700 1.84926 1.95979 1.96388 1.92873 1.90898 1.84654 1.84897 1.95973 1.96325 1.92917 2.13385 1.94637 2.20271 1.33010 -2.82384 -0.81818 3.00735 -1.15235 0.89030 -0.01660 3.10218 3.10423 -0.03644 -0.04880 3.09372 1.46385 -0.67507 -2.72089 -1.66675 2.47752 0.43170 1.47895 -2.70621 -0.65937 -1.67363 0.42440 2.47123 2.71516 -1.41074 0.66402 -1.34152 0.81576 2.89052 3.13644 -0.00854 -0.00604 3.13216 -3.14127 -0.00501 0.00121 3.13747 -3.12338 1.11553 -1.07382 -0.97329 -3.01757 1.07627 1.05936 -0.98492 3.10892 -3.12227 1.11659 -1.07279 1.06071 -0.98362 3.11019 -0.97333 -3.01766 1.07615 -3.13942 1.08972 -1.03187 -1.06709 -3.12114 1.04045 1.00462 -1.04942 3.11217 1.03551 -1.15695 3.11023 -1.07151 3.01922 1.00321 -3.10166 0.98908 -1.02694 1.63367 -0.44819 -2.59545 -1.48997 2.71135 0.56409 -3.13159 0.01157 -0.00725 3.13591 3.12667 -0.00343 0.00233 -3.12777 2.80289 -0.36261 -1.29873 1.81895 0.71097 -2.45453 0.00932 -3.13383 -3.12896 0.01107 0.00057 3.13071 -3.13582 -0.00568 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00040 0.00048 -0.00011 -0.00005 0.00009 0.00016 0.00015 0.00011 -0.00006 -0.00009 0.00020 0.00018 0.00019 0.00023 0.00022 0.00023 0.00017 0.00016 0.00017 0.00012 0.00012 0.00008 0.00009 0.00010 0.00005 0.00011 0.00011 0.00007 0.00027 0.00031 0.00032 0.00028 0.00032 0.00033 0.00023 0.00027 0.00028 -0.00058 -0.00055 -0.00053 -0.00059 -0.00056 -0.00054 -0.00051 -0.00047 -0.00045 0.00066 0.00062 0.00061 0.00074 0.00071 0.00069 0.00010 0.00006 0.00002 -0.00002 -0.00006 -0.00001 0.00002 0.00007 -0.00026 -0.00035 -0.00031 -0.00041 -0.00035 -0.00045 -0.00007 -0.00004 -0.00014 -0.00010 0.00000 -0.00005 0.00004 -0.00001 0.00004 0.00004 -0.00001 0.00006 -0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00007 -0.00001 0.00003 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00010 0.00010 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00003 0.00006 -0.00005 -0.00003 0.00005 0.00000 -0.00004 0.00011 -0.00002 0.00003 -0.00003 -0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00005 0.00005 -0.00006 -0.00001 0.00004 0.00004 -0.00009 -0.00001 0.00003 -0.00011 0.00007 -0.00003 0.00002 0.00009 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00004 -0.00003 0.00010 -0.00004 0.00000 0.00009 -0.00009 -0.00001 -0.00074 -0.00070 -0.00080 -0.00017 -0.00017 -0.00020 -0.00001 -0.00009 0.00031 0.00005 0.00017 -0.00009 -0.00062 -0.00059 -0.00058 -0.00049 -0.00046 -0.00045 0.00040 0.00047 0.00037 0.00027 0.00034 0.00024 0.00060 0.00051 0.00060 0.00070 0.00061 0.00069 -0.00014 -0.00004 0.00011 0.00021 0.00017 0.00015 -0.00008 -0.00009 0.00024 0.00022 0.00023 0.00025 0.00023 0.00025 0.00021 0.00019 0.00020 0.00015 0.00014 0.00009 0.00014 0.00013 0.00008 0.00016 0.00015 0.00010 0.00035 0.00038 0.00038 0.00037 0.00040 0.00040 0.00030 0.00033 0.00034 -0.00059 -0.00057 -0.00056 -0.00061 -0.00059 -0.00058 -0.00051 -0.00049 -0.00048 0.00062 0.00059 0.00057 0.00071 0.00068 0.00066 0.00009 0.00006 0.00000 -0.00002 -0.00006 -0.00002 0.00003 0.00007 -0.00030 -0.00038 -0.00035 -0.00043 -0.00039 -0.00047 -0.00007 -0.00005 -0.00017 -0.00014 0.00001 -0.00003 0.00003 -0.00001 3.57545 3.57614 3.58151 3.63655 2.64773 1.88264 2.36448 2.67483 2.78220 2.78229 2.77395 1.93644 1.93941 2.69915 2.70063 2.91193 2.08707 2.08699 2.91171 2.08699 2.08699 2.90588 2.95622 2.08740 2.08834 2.84619 2.67769 2.67922 2.08682 2.08699 2.91202 2.08774 2.08308 2.08560 2.66025 2.06708 2.65846 2.06726 2.07257 2.07229 2.07897 2.07718 2.07901 2.07732 1.73443 1.91582 2.11846 2.11756 2.04711 1.98407 1.97386 1.93496 2.11730 2.11689 2.04900 1.93573 1.93808 1.90669 1.91869 1.90335 1.85942 1.93404 1.90718 1.93770 1.90363 1.91941 1.86012 1.98267 1.91516 1.91745 1.85414 1.90489 1.88640 2.11808 2.11770 2.04726 1.96964 1.82476 1.87224 1.95528 1.94457 1.89094 1.95086 1.96969 1.90035 1.90651 1.86081 1.87068 1.91656 1.87887 1.85250 1.94755 1.95550 1.90894 2.10955 2.10876 2.06487 2.10994 2.10872 2.06451 2.12543 2.08324 2.07451 2.12515 2.08224 2.07574 1.90796 1.84699 1.84925 1.95984 1.96390 1.92868 1.90897 1.84650 1.84894 1.95983 1.96321 1.92917 2.13394 1.94629 2.20271 1.32937 -2.82454 -0.81899 3.00717 -1.15251 0.89009 -0.01662 3.10208 3.10453 -0.03639 -0.04863 3.09363 1.46323 -0.67566 -2.72147 -1.66724 2.47706 0.43125 1.47936 -2.70574 -0.65900 -1.67335 0.42474 2.47148 2.71577 -1.41023 0.66462 -1.34083 0.81637 2.89121 3.13630 -0.00858 -0.00594 3.13237 -3.14110 -0.00486 0.00114 3.13738 -3.12314 1.11575 -1.07358 -0.97304 -3.01734 1.07652 1.05957 -0.98473 3.10913 -3.12213 1.11672 -1.07271 1.06085 -0.98349 3.11027 -0.97317 -3.01751 1.07625 -3.13907 1.09010 -1.03149 -1.06672 -3.12074 1.04086 1.00492 -1.04909 3.11251 1.03492 -1.15752 3.10967 -1.07213 3.01863 1.00263 -3.10217 0.98858 -1.02741 1.63430 -0.44760 -2.59488 -1.48926 2.71203 0.56475 -3.13150 0.01163 -0.00724 3.13589 3.12661 -0.00345 0.00235 -3.12771 2.80259 -0.36299 -1.29908 1.81852 0.71058 -2.45500 0.00925 -3.13387 -3.12913 0.01093 0.00058 3.13068 -3.13580 -0.00569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.003016 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.476262e-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 R42 R43 R44 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 20 21 13 15 22 44 22 8 9 10 14 42 43 16 17 20 23 24 21 25 26 13 14 27 28 15 18 19 29 30 22 31 32 33 18 34 19 35 36 37 38 39 40 41 1.892 1.8924 1.8953 1.9243 1.4011 0.9963 1.2513 1.4155 1.4723 1.4723 1.4679 1.0247 1.0263 1.4283 1.4291 1.5409 1.1044 1.1044 1.5408 1.1044 1.1044 1.5377 1.5644 1.1046 1.1051 1.5061 1.417 1.4178 1.1043 1.1044 1.5409 1.1048 1.1023 1.1036 1.4077 1.0939 1.4068 1.094 1.0968 1.0966 1.1001 1.0992 1.1002 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 22 8 8 9 14 14 42 6 6 16 6 6 6 20 20 23 6 6 6 21 21 25 13 13 13 14 14 27 15 15 18 3 3 3 11 11 29 7 7 7 11 11 22 3 3 3 12 12 32 8 8 18 8 8 19 12 12 16 12 12 17 1 1 1 9 9 38 2 2 2 10 10 40 4 4 5 3 4 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 15 44 9 10 10 42 43 43 16 17 17 20 23 24 23 24 24 21 25 26 25 26 26 14 27 28 27 28 28 18 19 19 11 29 30 29 30 30 11 22 31 22 31 31 12 32 33 32 33 33 18 34 34 19 35 35 16 36 36 17 37 37 9 38 39 38 39 39 10 40 41 40 41 41 5 14 14 99.37 109.7625 121.379 121.3271 117.2909 113.6776 113.0922 110.8633 121.3126 121.289 117.3983 110.9101 111.0417 109.2446 109.9351 109.0521 106.5388 110.8087 109.2767 111.0234 109.067 109.974 106.5794 113.5922 109.732 109.8602 106.2358 109.1443 108.0863 121.3572 121.3358 117.2994 112.8514 104.5543 107.2721 112.026 111.4129 108.3465 111.7766 112.853 108.8801 109.2398 106.6171 107.1805 109.8169 107.6475 106.1421 111.5848 112.0368 109.3769 120.8687 120.8242 118.3068 120.8915 120.8218 118.286 121.778 119.3617 118.8603 121.7623 119.3051 118.9295 109.3179 105.8251 105.9547 112.2878 112.5222 110.508 109.3764 105.7988 105.9381 112.2844 112.4859 110.5332 122.2604 111.519 126.2061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 15 15 15 13 13 13 44 44 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 42 42 42 43 43 43 6 6 17 17 6 6 16 16 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 14 14 14 27 27 27 28 28 28 13 13 13 27 27 27 28 28 28 18 18 18 19 19 19 15 15 19 19 15 15 18 18 7 7 11 11 31 31 8 8 34 34 8 8 35 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 13 13 13 15 15 15 22 22 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 18 18 18 18 19 19 19 11 29 30 12 32 33 5 14 16 17 16 17 20 23 24 20 23 24 21 25 26 21 25 26 11 22 31 11 22 31 18 34 18 34 19 35 19 35 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 3 29 30 3 29 30 3 29 30 7 22 31 7 22 31 7 22 31 3 32 33 3 32 33 16 36 16 36 17 37 17 37 4 5 4 5 4 5 12 36 12 36 12 37 12 76.2093 -161.7939 -46.8784 172.3082 -66.0245 51.0103 -0.9514 177.7416 177.8591 -2.0878 -2.7961 177.257 83.8725 -38.6786 -155.8953 -95.4977 141.9512 24.7345 84.7378 -155.0544 -37.7793 -95.8917 24.3162 141.5913 155.5674 -80.8293 38.0457 -76.8637 46.7396 165.6146 179.7049 -0.4893 -0.3462 179.4596 -179.9816 -0.2871 0.0695 179.764 -178.9566 63.915 -61.5251 -55.7656 -172.8941 61.6658 60.6968 -56.4317 178.1282 -178.8931 63.9757 -61.4665 60.7741 -56.357 178.2007 -55.7678 -172.8989 61.6588 -179.8756 62.4364 -59.122 -61.14 -178.8279 59.6136 57.5605 -60.1275 178.3141 59.3302 -66.2881 178.203 -61.3931 172.9885 57.4796 -177.7119 56.6698 -58.8391 93.6026 -25.6794 -148.7082 -85.369 155.349 32.3202 -179.4269 0.6628 -0.4153 179.6743 179.1452 -0.1964 0.1335 -179.2082 160.5935 -20.7762 -74.412 104.2183 40.7353 -140.6344 0.5341 -179.5551 -179.2765 0.6343 0.0326 179.3767 -179.6695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 343.1436999999998 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AuxInfo=1/0/N:18,19,16,17,11,20,21,9,10,13,15,12,8,14,22,1,2,7,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,21.1/rA:44ClClSOO1NNC3CCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;;s3s11;s7s11;s3s12;s8;s8;s12s16;s12s17;s1s9;s2s10;s4s5s14;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.394366 0.000000 8.987904 9.585154 0.000000 14.250153 14.040546 5.308449 0.000000 13.870722 14.660917 5.291026 2.323874 0.000000 4.151921 4.152051 6.694927 11.835283 11.935173 0.000000 13.168571 13.220642 4.814644 3.707482 2.901497 10.777041 0.000000 4.957261 4.960628 5.348121 10.485485 10.556832 1.415471 9.362249 0.000000 2.807703 5.015143 7.529091 12.794517 12.683743 1.472283 11.591887 2.518215 0.000000 5.012194 2.808945 7.547466 12.469029 12.806611 1.472323 11.630546 2.517610 2.514587 0.000000 11.742489 11.415626 2.867103 3.074524 3.427608 9.106809 2.511156 7.712949 10.068348 9.815519 0.000000 7.207432 7.215683 2.817217 7.804584 7.786512 4.302373 6.477688 2.886902 5.222301 5.221789 4.908448 0.000000 10.644389 11.222581 1.895261 3.883229 3.518364 8.432499 3.050685 7.045808 9.231216 9.310841 1.537749 4.275866 0.000000 13.122543 12.868920 4.303754 2.433431 2.493597 10.580519 1.467931 9.174528 11.501540 11.320488 1.564362 6.320010 2.595661 0.000000 8.531944 8.547160 1.924346 6.468086 6.375253 5.808419 4.974994 4.392961 6.693940 6.693242 3.493199 1.506136 2.912508 4.843019 0.000000 6.325748 4.800870 4.849920 9.673129 10.003531 2.478942 8.730435 1.428335 3.832321 2.924145 6.926029 2.467901 6.508636 8.413555 3.849717 0.000000 4.796621 6.331090 4.781192 10.045716 9.823270 2.479315 8.682331 1.429092 2.924855 3.832291 7.253223 2.467586 6.371831 8.637866 3.849109 2.441533 0.000000 7.297726 6.041922 3.661017 8.345038 8.673563 3.765001 7.343120 2.466811 4.984803 4.331566 5.540661 1.416981 5.198824 7.014958 2.549000 1.407737 2.808899 0.000000 6.033258 7.305703 3.574325 8.773603 8.469515 3.764700 7.287210 2.466938 4.331534 4.984134 5.943424 1.417770 5.030820 7.281955 2.549414 2.809307 1.406803 2.420884 0.000000 1.892026 6.015709 7.572380 12.828673 12.677089 2.482238 11.926103 3.282472 1.540937 3.379417 10.304131 5.709327 9.333140 11.753918 7.109440 4.563006 3.427779 5.602573 4.733323 0.000000 6.015507 1.892391 8.275769 13.037429 13.407822 2.480685 11.934665 3.287956 3.381586 1.540847 10.265761 5.721565 9.909198 11.710355 7.130360 3.435101 4.570522 4.746158 5.614031 4.601546 0.000000 13.713500 13.900337 4.839927 1.401125 1.251263 11.445807 2.507251 10.059706 12.313255 12.210823 2.531882 7.267495 3.110741 1.540944 5.840672 9.363368 9.468318 8.002975 8.127032 12.391906 12.746472 0.000000 2.940927 5.730699 7.426527 12.704742 12.420627 2.134254 11.216307 2.714496 1.104434 3.371968 9.899498 5.052298 9.006958 11.261511 6.452911 4.097463 2.660226 5.058686 3.993378 2.180547 3.955330 12.110591 0.000000 2.973331 4.607386 8.571530 13.807484 13.743274 2.111666 12.574010 3.386707 1.104388 2.574471 11.055598 6.179666 10.272510 12.491516 7.665487 4.562154 3.957228 5.814264 5.355642 2.169144 3.158350 13.343796 1.770275 0.000000 4.602674 2.975743 8.393959 13.357631 13.680231 2.112110 12.617310 3.384379 2.573463 1.104391 10.769864 6.175555 10.201687 12.289188 7.658697 3.954436 4.559771 5.352244 5.809929 3.155104 2.169259 13.119732 3.593236 2.317413 0.000000 5.725211 2.943013 7.126808 11.854983 12.360196 2.134011 11.300292 2.708780 3.370180 1.104368 9.330344 5.043453 8.914910 10.862035 6.439551 2.653273 4.091890 3.984945 5.050278 3.950255 2.180915 11.706202 4.231147 3.593211 1.770691 0.000000 11.541173 10.749125 3.063230 3.981888 4.376867 8.651850 2.728422 7.257197 9.670191 9.311869 1.104605 4.453868 2.175269 2.152590 3.052997 6.391077 6.885104 4.984474 5.600165 10.063777 9.617812 3.460254 9.481149 10.608461 10.316570 8.861534 0.000000 11.936790 11.326314 3.033370 2.740515 3.761563 9.207912 3.449602 7.857781 10.245851 9.797051 1.105096 5.212474 2.177279 2.191428 3.959636 6.970835 7.544749 5.632889 6.326444 10.411988 10.309809 2.732122 10.193985 11.220869 10.722149 9.201563 1.788663 0.000000 10.980729 11.986223 2.421442 3.547164 2.967900 9.061717 3.464765 7.714536 9.791858 9.962215 2.204050 5.082435 1.104298 2.896724 3.844944 7.256277 6.989932 6.013935 5.696088 9.733626 10.678682 2.823844 9.594675 10.860441 10.791294 9.538769 3.108405 2.546521 0.000000 10.554474 11.437621 2.460606 4.571148 3.720143 8.495910 2.744194 7.101469 9.189554 9.483597 2.196440 4.299785 1.104379 2.861660 2.900586 6.698258 6.274362 5.407479 4.879329 9.363614 10.008879 3.531651 8.836142 10.227648 10.387249 9.208490 2.531941 3.104720 1.790775 0.000000 13.837585 13.021001 5.024728 2.529495 3.251843 11.051246 2.103555 9.658703 12.062870 11.681252 2.157842 6.847884 3.509655 1.104790 5.411742 8.770562 9.252041 7.369646 7.933327 12.391493 11.979373 2.144948 11.863318 13.014100 12.678018 11.174340 2.414677 2.469140 3.881533 3.838751 0.000000 9.373239 8.547999 2.490854 6.184120 6.362313 6.301812 4.685815 4.909999 7.328574 7.008833 3.156588 2.169118 3.097388 4.475104 1.102316 4.092985 4.613270 2.701200 3.433715 7.867452 7.278681 5.649683 7.136532 8.231212 8.033843 6.678602 2.432990 3.582366 4.140399 3.191561 4.841929 0.000000 8.703598 9.245913 2.470234 6.647915 6.186189 6.310547 4.603818 4.918580 7.021974 7.333176 3.682376 2.175737 2.928550 4.788986 1.103645 4.605280 4.118749 3.418925 2.735272 7.459201 7.713983 5.808167 6.613759 8.000085 8.281465 7.212198 3.276533 4.395351 3.850289 2.499342 5.463646 1.800110 0.000000 6.796886 3.961635 5.634542 10.181698 10.714461 2.737820 9.429411 2.199502 4.204991 2.586498 7.529518 3.441147 7.274121 9.021852 4.702416 1.093853 3.446664 2.153745 3.902565 4.984549 2.927432 9.988357 4.656452 4.731737 3.626804 2.068428 6.952675 7.464718 8.027178 7.548984 9.272856 4.760518 5.531847 0.000000 3.960249 6.800676 5.524373 10.805776 10.408670 2.738098 9.350214 2.200244 2.586849 4.204990 8.061346 3.440998 7.051370 9.393304 4.701790 3.446638 1.093952 3.902261 2.152762 2.924345 4.989107 10.161808 2.072034 3.627975 4.730144 4.652711 7.752063 8.402887 7.588077 6.864359 10.076242 5.549231 4.797010 4.375459 0.000000 8.322778 6.263195 3.751267 7.866477 8.451444 4.638875 7.073465 3.451019 5.951341 4.952219 5.153801 2.175936 5.113098 6.614606 2.758368 2.162182 3.905572 1.096752 3.419850 6.577068 5.228238 7.650239 6.087397 6.713721 5.988113 4.439494 4.521626 5.127219 5.969551 5.451879 6.823108 2.489075 3.743899 2.455834 4.998996 0.000000 6.251922 8.333704 3.593287 8.657169 8.068865 4.639059 6.968131 3.451546 4.953063 5.950839 5.899901 2.175907 4.799049 7.110171 2.757624 3.905819 2.161979 3.419179 1.096605 5.211773 6.592230 7.877481 4.451170 5.993457 6.708514 6.077295 5.665113 6.410232 5.377835 4.469182 7.871957 3.773235 2.546624 4.999149 2.455670 4.333289 0.000000 2.434201 5.724955 8.019401 13.176530 13.181522 2.804462 12.535032 3.759865 2.206962 3.242953 10.756369 6.272166 9.848003 12.250028 7.682907 4.844688 4.191151 5.974441 5.464020 1.100143 4.600549 12.847172 3.108499 2.515370 2.751028 3.665383 10.536591 10.757603 10.216264 9.985962 12.845784 8.380349 8.152164 5.064981 3.875115 6.851458 6.038997 0.000000 2.435429 6.659464 6.690569 11.927460 11.712215 2.788945 11.098506 3.107311 2.209139 3.885397 9.480557 5.088745 8.434447 10.912216 6.396387 4.345640 2.928954 5.169166 4.064345 1.099193 5.174755 11.476073 2.564567 3.103753 3.880867 4.253290 9.321860 9.594032 8.770765 8.476540 11.598479 7.234177 6.726701 4.939045 2.424271 6.166780 4.443686 1.807165 0.000000 5.726957 2.434174 8.950269 13.823913 14.058544 2.803001 12.505819 3.768082 3.246649 2.206865 10.976443 6.289757 10.549198 12.387988 7.712610 4.200922 4.856094 5.481197 5.991400 4.602669 1.100176 13.450006 3.672162 2.755440 2.515027 3.108737 10.312327 11.101661 11.327561 10.552537 12.695115 7.921130 8.174141 3.879163 5.072477 6.061028 6.874146 4.711833 5.312181 0.000000 6.659188 2.435571 7.714279 12.321253 12.713216 2.786060 11.098357 3.114024 3.886820 2.208668 9.501052 5.106206 9.244151 10.903907 6.426655 2.939931 4.354788 4.083353 5.184804 5.174202 1.099269 12.011445 4.258151 3.883316 3.103605 2.564501 8.784465 9.581972 10.080536 9.321467 11.124745 6.463535 7.006502 2.429116 4.943800 4.469256 6.187158 5.309458 5.574576 1.807531 0.000000 14.125866 14.020042 5.829259 4.045584 3.258092 11.691753 1.024718 10.279465 12.514790 12.525411 3.394735 7.402965 4.066554 2.100720 5.908789 9.620285 9.613714 8.230253 8.223160 12.894714 12.761158 2.934670 12.114767 13.479371 13.530237 12.200677 3.529585 4.231719 4.419307 3.748587 2.330716 5.541206 5.508899 10.289300 10.279582 7.912997 7.899183 13.515365 12.082880 13.320353 11.888721 0.000000 12.824546 13.450690 4.709480 4.037088 2.642108 10.730296 1.026295 9.324233 11.435730 11.684492 2.895649 6.469081 2.905784 2.095199 4.994010 8.834757 8.511039 7.484800 7.104248 11.687716 12.069095 2.676886 11.012131 12.447391 12.633363 11.405983 3.277786 3.868463 3.140323 2.377417 2.976517 4.929427 4.481756 9.619610 9.081867 7.356225 6.645086 12.339140 10.816031 12.594457 11.285748 1.688907 0.000000 14.687540 14.762337 5.873247 0.996255 2.408939 12.457171 4.454134 11.127582 13.373267 13.109264 3.924391 8.501684 4.497038 3.305281 7.201484 10.367766 10.651882 9.073111 9.397085 13.308446 13.756287 1.974748 13.299182 14.404422 13.957877 12.480627 4.898695 3.557721 3.942265 5.183159 3.485747 7.011651 7.367349 10.889958 11.366778 8.638515 9.233294 13.634407 12.371001 14.547916 13.083589 4.751145 4.629744 0.000000 0.3393910 0.0550813 0.0492766 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 86430 LenC2= 12750 LenP2D= 38088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.10D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 252 252 252 252 252 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2161.14557479092 -2161.18885639700 -0.043281606078 -2161.46168530271 -0.272828905711 -2161.10327819858 0.358407104127 -2161.52457276053 -0.421294561948 -2161.55182184288 -0.027249082347 -2161.55291196466 -0.001090121783 -2161.55305507780 -0.000143113140 -2161.55306256510 -0.000007487301 -2161.55318557128 -0.000123006181 -2161.55318546388 0.000000107408 -2161.55318575067 -0.000000286793 -2161.55318600140 -0.000000250726 -2161.55318605162 -0.000000050230 -2161.55318605400 -0.000000002376 -2161.55318605418 -0.000000000179 -2161.55318605414 0.000000000045 -2161.55318605 17 2.154708530640e+03 -9.245000247444e+03 2.855488404873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.10052474e-01 -3.04762742e-01 -1.64148614e-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 42 43 44 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018243065 0.033523099 -0.000507174 0.015672993 -0.028584068 0.020857392 0.009589137 0.020466116 0.025034571 0.000059154 -0.020451922 0.025843446 -0.016821408 0.066229804 -0.021495274 0.001812847 0.007704762 0.019722353 0.003983661 -0.002319931 0.004192235 0.016678058 -0.001737227 -0.003117446 0.001457365 -0.007727423 -0.016903116 -0.004040808 0.003719289 -0.005459298 -0.002889992 -0.015896206 0.003403605 0.000163984 -0.005579131 -0.009802228 -0.018866954 0.007376434 -0.002117326 -0.007025364 -0.013153743 -0.005033742 -0.003004623 -0.010959409 -0.019588227 0.003631023 -0.004133149 0.003656269 0.004038245 0.004525814 -0.000687499 -0.003737811 -0.003184665 0.001711130 -0.003443643 0.003710363 -0.002205407 -0.020355543 -0.023255611 0.007115504 -0.009550848 0.015348506 -0.019797658 0.012403409 -0.051356536 0.007354211 0.003882701 -0.001765520 0.008340715 -0.006252950 0.001263080 0.002240822 -0.002864796 -0.000861348 -0.005674591 0.003658346 0.001650373 -0.004401417 -0.003000912 0.002953307 0.000960859 -0.001028159 0.004074007 -0.002944795 0.002368680 -0.003623494 -0.001371225 0.002090448 -0.000517860 -0.000705323 0.003837797 0.014411499 -0.002140231 0.001868129 -0.000224030 0.002071696 0.000746012 0.002239775 0.001595679 0.001090178 -0.003358259 0.000607325 0.000437071 0.002608307 -0.001161531 -0.002539783 -0.002588967 0.000548955 -0.002062253 0.002203549 -0.001713162 0.000916849 -0.000640254 -0.002817970 0.004245150 -0.001782955 -0.002000011 -0.002348682 0.001375812 0.003312536 0.001227197 0.003024512 0.003205142 -0.010132325 -0.005531016 -0.002596408 0.005220818 0.008752330 -0.004146462 0.000644538 0.002071988 -0.003386927 0.066229804 0.011903532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2161.58018773997 -2161.58020316197 -0.000015421996 -2161.58020306715 0.000000094824 -2161.58020331683 -0.000000249684 -2161.58020333071 -0.000000013884 -2161.58020333813 -0.000000007414 -2161.58020333864 -0.000000000513 -2161.58020333862 0.000000000016 -2161.58020333869 -0.000000000064 -2161.58020334 9 2.153717892169e+03 -9.145316799530e+03 2.806284768609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V -100.694536 -100.694018 -88.067973 -18.819917 -18.777139 -14.042817 -13.987700 -10.041592 -9.965521 -9.964787 -9.959704 -9.959630 -9.959592 -9.959279 -9.926289 -9.923218 -9.913397 -9.910157 -9.909827 -9.908601 -9.908521 -9.907971 -9.173133 -9.172619 -7.668433 -6.998809 -6.998294 -6.985363 -6.985103 -6.984849 -6.984587 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2.298411 1.800083 2.103995 2.238905 2.906260 1.990160 2.401782 2.085119 2.107718 2.117650 2.092139 2.635889 2.284441 2.413926 2.184349 2.630536 2.609150 3.309467 2.460237 2.869167 2.574658 2.424525 2.151794 2.861235 2.320626 2.789879 3.071261 2.917154 2.600983 3.067373 2.595408 2.514170 2.789261 2.506139 2.412128 2.729445 2.828919 2.639856 2.782696 2.745361 2.943670 2.825386 2.972862 3.031522 2.951101 3.013509 3.057895 3.048135 2.939927 3.059737 3.098811 3.233279 2.881054 2.868083 2.977205 3.055421 2.873086 2.906809 3.030711 2.657365 2.734408 2.852964 2.682591 2.830472 2.752689 2.676521 2.718530 2.690648 2.934364 2.770449 2.637547 2.804853 2.824818 2.783608 2.858511 2.834719 3.379788 2.857985 2.983869 4.119821 4.819746 5.184224 13.870599 13.859014 13.873197 16.530777 16.521544 16.521932 16.527580 16.558383 16.563638 29.717511 34.760344 34.768565 57.408960 57.406344 57.408836 57.407387 57.407646 57.411980 57.404930 57.381752 57.396380 57.385586 57.398051 57.377786 57.385783 57.399118 57.382408 80.073335 80.070125 105.854395 105.841935 495.178217 561.708371 561.728389 2.153717892169D+03 PT6002.600S 2018-01-29T09:29:50.000+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 42 43 44 Cl Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.006542 -0.018398 0.227557 -0.408430 -0.205433 -0.172120 -0.543710 0.458317 -0.417508 -0.380231 -0.328155 0.480413 -0.765018 -0.216535 -0.848913 -0.367215 -0.367271 -0.404510 -0.396457 -0.619739 -0.628584 0.123070 0.243079 0.250857 0.249861 0.243246 0.243139 0.237174 0.298640 0.246587 0.263599 0.262912 0.264832 0.235904 0.231285 0.238551 0.240482 0.271071 0.297568 0.273544 0.291119 0.271722 0.274621 0.375620 0.00000 -14.04282 -13.98770 -10.04159 -9.96552 -9.96479 -9.95970 -9.95963 -9.95959 -9.95928 -9.92629 -9.92322 -9.91340 -9.91016 -9.90983 -9.90860 -9.90852 -9.90797 -9.17313 -9.17262 -7.66843 -6.99881 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0.25979 0.26448 0.26805 0.28276 0.29033 0.29498 0.29815 0.30801 0.31502 0.31992 0.32092 0.32530 0.32612 0.33141 0.33593 0.34747 0.36464 0.36574 0.36719 0.37193 0.37379 0.38430 0.39722 0.40204 0.40477 0.41110 0.41610 0.42128 0.42383 0.42987 0.43511 0.44337 0.44553 0.45658 0.46144 0.46521 0.47477 0.49418 0.49975 0.51411 0.52516 0.53164 0.53982 0.57343 0.57687 0.58885 0.60539 0.60915 0.62073 0.62965 0.64024 0.64724 0.65451 0.65801 0.67400 0.68374 0.70427 0.70764 0.70917 0.71688 0.72057 0.73433 0.74522 0.76182 0.76676 0.77167 0.79750 0.80855 0.82098 0.83171 0.86118 0.86772 0.87145 0.90052 0.90990 0.91067 0.93088 0.93526 0.95204 0.95877 0.96421 0.97909 0.98465 0.99867 1.00478 1.02360 1.03278 1.03521 1.05497 1.06454 1.07239 1.08849 1.09056 1.09766 1.10731 1.11981 1.15591 1.15836 1.17230 1.19913 1.20999 1.23313 1.28034 1.30626 1.32774 1.35846 1.37572 1.41365 1.44966 1.48262 1.54078 1.59783 1.68932 5.16258 5.17664 5.26333 5.89769 5.89905 5.90017 5.90328 5.91762 5.91870 7.41791 8.65175 8.66785 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22404 0.97397 1.01234 1.08152 0.92864 1.79722 1.78997 1.80019 0.22820 0.22875 0.22797 0.84812 0.75590 0.88571 0.86467 0.73738 0.93190 0.74383 1.22404 0.97397 1.01234 1.08150 0.92867 1.79810 1.79187 1.79741 0.22814 0.22861 0.22817 0.85917 0.77996 0.85050 0.88482 0.77404 0.87536 0.74107 1.22730 0.97830 1.00823 1.07328 0.87729 1.78885 1.80820 1.79716 0.21284 0.20991 0.21189 0.57116 0.81822 0.67347 0.36524 0.87111 0.60439 1.13238 0.85937 0.95464 0.88648 1.20112 1.20114 1.04084 0.44069 0.43295 0.26246 1.13255 0.85915 0.97799 0.84655 1.07902 1.04646 1.24832 0.36860 0.23583 0.43907 1.15909 0.83119 0.80452 0.73260 0.94523 0.98078 1.16405 0.05098 0.16057 0.34300 1.15930 0.83117 0.83198 0.77340 1.13138 1.00264 0.94676 0.42734 0.22807 0.23937 1.17441 0.81410 0.76568 0.32037 0.82111 0.92342 0.82200 -0.09072 -0.12191 0.12486 1.17432 0.81424 0.73461 0.63291 0.91256 0.81455 0.91211 0.18814 0.05594 0.15161 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0.77318 0.83607 0.79382 0.16143 0.10691 0.11591 0.51250 0.23854 0.51372 0.23919 0.51371 0.23864 0.51241 0.23756 0.51281 0.24887 0.50965 0.25561 0.51025 0.21253 0.51003 0.23717 0.51237 0.22507 0.51205 0.23065 0.51021 0.23133 0.51809 0.25103 0.51801 0.25092 0.51602 0.25047 0.51571 0.24805 0.51075 0.22112 0.51077 0.19402 0.51076 0.22120 0.51096 0.19609 0.50185 0.21825 0.49771 0.21678 0.47235 0.14901 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 42 43 44 Cl Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.060315 -0.060498 0.162064 -0.412059 -0.233543 -0.172014 -0.571402 0.446675 -0.390986 -0.389975 -0.299952 0.503411 -0.729695 -0.209391 -0.807776 -0.360246 -0.359655 -0.412578 -0.396160 -0.583637 -0.584034 0.146572 0.248956 0.247089 0.247651 0.250032 0.238321 0.234738 0.277216 0.252800 0.262555 0.257305 0.258462 0.230880 0.231067 0.233512 0.236233 0.268130 0.295202 0.268036 0.292956 0.279905 0.285510 0.378639 0.00000 -7.16992426e-01 -5.86442451e-01 -3.11714990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8224 -1.4906 -0.7923 2.4841 -148.0874 -170.0851 -149.8388 9.3733 -2.9046 0.7446 7.9163 -14.0813 6.1650 9.3733 -2.9046 0.7446 -451.0986 -30.6101 -6.7299 -167.9178 -70.7082 10.4064 -110.0099 11.1771 -19.4026 3.7362 -21864.2345 -3424.1438 -681.4819 500.0069 -535.6606 -192.1349 95.7824 -174.2100 93.1006 -5086.4931 -3332.9610 -640.0603 228.8514 -41.9881 -101.6283 0 -2161.5802033 4.593E-9 8.516E-6 5.8855991,-10.4691277,4.5835287,6.9687923,-2.1594659,0.5535886 C01 [X(C15H22Cl2N2O2S1)] -0.7169924 -0.5864425 -0.311715 @ 0.000001274 0.000005660 0.000014290 0.000002133 -0.000005909 -0.000009201 -0.000006592 0.000012058 -0.000002143 0.000003551 -0.000013662 -0.000005038 0.000012790 -0.000019832 -0.000002378 -0.000000357 0.000007006 0.000010714 -0.000000608 0.000003955 0.000008259 0.000016132 -0.000010578 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0.000002238 0.000007668 -0.000001970 -0.000003794 -0.000008046 -0.000003556 0.000004010 0.000006284 -0.000000448 -0.000003212 0.000010570 -0.000003145 -0.000002203 0.000011383 -0.000001618 -0.000002435 -0.000003145 0.000001206 0.000002488 -0.000007505 -0.000003083 0.000005323 -0.000003752 0.000005356 0.000006540 0.000003191 0.000002652 -0.000012341 -0.000000895 343.1436999999998 AuxInfo=1/0/N:18,19,16,17,11,20,21,9,10,13,15,12,8,14,22,1,2,7,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,21.1/rA:44ClClSOO1NNC3CCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;;s3s11;s7s11;s3s12;s8;s8;s12s16;s12s17;s1s9;s2s10;s4s5s14;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000246856 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H22Cl2N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.1436999999998 0 1 AuxInfo=1/0/N:18,19,16,17,11,20,21,9,10,13,15,12,8,14,22,1,2,7,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,21.1/rA:44ClClSOO1NNC3CCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;;s3s11;s7s11;s3s12;s8;s8;s12s16;s12s17;s1s9;s2s10;s4s5s14;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8251.inp" -scrdir="/scratch/" chk=000246856-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 000246856 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 35 35 32 16 16 14 14 12 12 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 1 34.9688527 34.9688527 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 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 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 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| 0.000189 0.000044 0.087870 0.025952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.589707e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.7339242036 288 652 288 96 96 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 44 44 44 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 0 0 0 343.1436999999998 AuxInfo=1/0/N:18,19,16,17,11,20,21,9,10,13,15,12,8,14,22,1,2,7,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,21.1/rA:44ClClSOO1NNC3CCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;;s3s11;s7s11;s3s12;s8;s8;s12s16;s12s17;s1s9;s2s10;s4s5s14;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.394367 0.000000 8.987904 9.585154 0.000000 14.250154 14.040546 5.308449 0.000000 13.870722 14.660917 5.291026 2.323874 0.000000 4.151921 4.152051 6.694927 11.835284 11.935173 0.000000 13.168571 13.220642 4.814644 3.707482 2.901496 10.777041 0.000000 4.957261 4.960628 5.348121 10.485485 10.556832 1.415471 9.362250 0.000000 2.807704 5.015143 7.529091 12.794518 12.683743 1.472282 11.591887 2.518214 0.000000 5.012194 2.808946 7.547466 12.469030 12.806611 1.472323 11.630547 2.517610 2.514586 0.000000 11.742490 11.415626 2.867103 3.074525 3.427608 9.106809 2.511156 7.712949 10.068348 9.815520 0.000000 7.207433 7.215683 2.817217 7.804584 7.786512 4.302373 6.477688 2.886902 5.222301 5.221789 4.908448 0.000000 10.644389 11.222580 1.895260 3.883230 3.518365 8.432499 3.050686 7.045807 9.231215 9.310841 1.537750 4.275865 0.000000 13.122544 12.868920 4.303754 2.433431 2.493597 10.580519 1.467931 9.174529 11.501541 11.320488 1.564362 6.320010 2.595662 0.000000 8.531944 8.547160 1.924346 6.468087 6.375253 5.808419 4.974994 4.392961 6.693940 6.693242 3.493200 1.506136 2.912508 4.843019 0.000000 6.325749 4.800870 4.849919 9.673129 10.003531 2.478942 8.730435 1.428335 3.832321 2.924145 6.926029 2.467900 6.508635 8.413555 3.849716 0.000000 4.796622 6.331089 4.781192 10.045717 9.823271 2.479315 8.682332 1.429091 2.924855 3.832291 7.253223 2.467586 6.371830 8.637867 3.849108 2.441532 0.000000 7.297726 6.041922 3.661017 8.345038 8.673563 3.765001 7.343120 2.466811 4.984802 4.331566 5.540662 1.416981 5.198823 7.014959 2.549000 1.407737 2.808898 0.000000 6.033259 7.305703 3.574325 8.773603 8.469515 3.764700 7.287210 2.466938 4.331534 4.984134 5.943424 1.417770 5.030819 7.281955 2.549414 2.809307 1.406803 2.420884 0.000000 1.892026 6.015710 7.572380 12.828674 12.677090 2.482239 11.926104 3.282472 1.540938 3.379417 10.304132 5.709328 9.333140 11.753919 7.109440 4.563007 3.427780 5.602573 4.733324 0.000000 6.015507 1.892391 8.275768 13.037429 13.407821 2.480685 11.934664 3.287956 3.381586 1.540847 10.265761 5.721564 9.909198 11.710355 7.130359 3.435101 4.570522 4.746158 5.614031 4.601547 0.000000 13.713500 13.900337 4.839928 1.401126 1.251263 11.445808 2.507250 10.059706 12.313256 12.210824 2.531882 7.267496 3.110742 1.540944 5.840673 9.363368 9.468319 8.002975 8.127032 12.391907 12.746472 0.000000 2.940927 5.730699 7.426527 12.704742 12.420627 2.134255 11.216308 2.714496 1.104434 3.371968 9.899499 5.052299 9.006958 11.261512 6.452911 4.097463 2.660226 5.058686 3.993379 2.180547 3.955330 12.110591 0.000000 2.973332 4.607386 8.571530 13.807485 13.743274 2.111667 12.574011 3.386707 1.104389 2.574471 11.055599 6.179667 10.272510 12.491517 7.665487 4.562155 3.957228 5.814264 5.355642 2.169144 3.158350 13.343797 1.770275 0.000000 4.602674 2.975743 8.393958 13.357631 13.680231 2.112110 12.617310 3.384379 2.573463 1.104390 10.769864 6.175555 10.201686 12.289189 7.658697 3.954436 4.559770 5.352244 5.809929 3.155104 2.169259 13.119733 3.593236 2.317413 0.000000 5.725211 2.943014 7.126807 11.854983 12.360196 2.134011 11.300292 2.708780 3.370179 1.104368 9.330344 5.043452 8.914909 10.862036 6.439551 2.653273 4.091890 3.984945 5.050277 3.950255 2.180915 11.706202 4.231147 3.593211 1.770691 0.000000 11.541173 10.749125 3.063230 3.981888 4.376866 8.651850 2.728422 7.257197 9.670191 9.311869 1.104605 4.453868 2.175269 2.152591 3.052997 6.391077 6.885104 4.984475 5.600165 10.063778 9.617812 3.460254 9.481149 10.608462 10.316570 8.861535 0.000000 11.936790 11.326313 3.033370 2.740515 3.761563 9.207912 3.449601 7.857781 10.245851 9.797051 1.105095 5.212474 2.177279 2.191429 3.959636 6.970835 7.544748 5.632889 6.326443 10.411988 10.309808 2.732123 10.193985 11.220869 10.722148 9.201563 1.788662 0.000000 10.980729 11.986223 2.421443 3.547165 2.967900 9.061718 3.464764 7.714536 9.791858 9.962215 2.204051 5.082435 1.104298 2.896724 3.844945 7.256277 6.989933 6.013936 5.696088 9.733626 10.678682 2.823845 9.594676 10.860441 10.791293 9.538769 3.108405 2.546522 0.000000 10.554475 11.437622 2.460607 4.571148 3.720142 8.495911 2.744194 7.101469 9.189554 9.483597 2.196440 4.299785 1.104379 2.861660 2.900587 6.698258 6.274363 5.407479 4.879330 9.363615 10.008879 3.531651 8.836143 10.227649 10.387250 9.208491 2.531941 3.104720 1.790774 0.000000 13.837585 13.021001 5.024728 2.529495 3.251843 11.051247 2.103555 9.658704 12.062870 11.681253 2.157842 6.847885 3.509655 1.104790 5.411743 8.770562 9.252041 7.369646 7.933327 12.391494 11.979373 2.144948 11.863319 13.014101 12.678018 11.174340 2.414677 2.469140 3.881534 3.838751 0.000000 9.373239 8.547999 2.490853 6.184120 6.362312 6.301812 4.685815 4.910000 7.328574 7.008834 3.156587 2.169118 3.097387 4.475104 1.102315 4.092984 4.613270 2.701200 3.433715 7.867453 7.278681 5.649683 7.136533 8.231213 8.033843 6.678602 2.432990 3.582365 4.140399 3.191560 4.841929 0.000000 8.703599 9.245912 2.470234 6.647916 6.186189 6.310548 4.603818 4.918580 7.021974 7.333176 3.682376 2.175737 2.928550 4.788986 1.103645 4.605279 4.118749 3.418925 2.735272 7.459202 7.713982 5.808167 6.613759 8.000086 8.281465 7.212198 3.276533 4.395350 3.850289 2.499343 5.463646 1.800110 0.000000 6.796887 3.961635 5.634542 10.181698 10.714461 2.737820 9.429412 2.199503 4.204991 2.586498 7.529518 3.441147 7.274121 9.021852 4.702415 1.093854 3.446663 2.153745 3.902565 4.984550 2.927432 9.988357 4.656452 4.731738 3.626804 2.068428 6.952675 7.464717 8.027178 7.548984 9.272856 4.760518 5.531847 0.000000 3.960249 6.800676 5.524373 10.805777 10.408670 2.738098 9.350214 2.200243 2.586849 4.204990 8.061346 3.440999 7.051370 9.393305 4.701790 3.446638 1.093953 3.902261 2.152762 2.924345 4.989107 10.161808 2.072034 3.627976 4.730144 4.652711 7.752064 8.402887 7.588077 6.864360 10.076242 5.549232 4.797010 4.375459 0.000000 8.322778 6.263194 3.751267 7.866478 8.451445 4.638875 7.073465 3.451019 5.951341 4.952219 5.153801 2.175935 5.113098 6.614607 2.758368 2.162182 3.905572 1.096753 3.419849 6.577069 5.228238 7.650240 6.087397 6.713721 5.988112 4.439494 4.521627 5.127219 5.969551 5.451880 6.823109 2.489076 3.743899 2.455834 4.998996 0.000000 6.251923 8.333704 3.593286 8.657169 8.068865 4.639059 6.968130 3.451546 4.953063 5.950839 5.899901 2.175907 4.799048 7.110170 2.757624 3.905818 2.161980 3.419179 1.096605 5.211774 6.592230 7.877481 4.451171 5.993457 6.708514 6.077295 5.665113 6.410232 5.377834 4.469182 7.871956 3.773234 2.546623 4.999149 2.455670 4.333289 0.000000 2.434202 5.724955 8.019401 13.176530 13.181522 2.804461 12.535033 3.759865 2.206962 3.242953 10.756370 6.272166 9.848002 12.250028 7.682907 4.844688 4.191151 5.974441 5.464020 1.100143 4.600549 12.847172 3.108499 2.515370 2.751027 3.665382 10.536591 10.757603 10.216264 9.985963 12.845785 8.380349 8.152164 5.064980 3.875115 6.851458 6.038997 0.000000 2.435430 6.659464 6.690569 11.927460 11.712215 2.788945 11.098506 3.107311 2.209139 3.885397 9.480557 5.088745 8.434447 10.912216 6.396386 4.345640 2.928954 5.169166 4.064344 1.099193 5.174755 11.476073 2.564568 3.103753 3.880867 4.253289 9.321859 9.594032 8.770765 8.476541 11.598479 7.234177 6.726701 4.939045 2.424271 6.166779 4.443686 1.807165 0.000000 5.726957 2.434173 8.950268 13.823913 14.058544 2.803001 12.505819 3.768082 3.246649 2.206864 10.976443 6.289757 10.549197 12.387988 7.712609 4.200922 4.856093 5.481196 5.991399 4.602669 1.100176 13.450006 3.672162 2.755440 2.515027 3.108737 10.312326 11.101660 11.327561 10.552538 12.695115 7.921130 8.174141 3.879163 5.072477 6.061027 6.874146 4.711832 5.312182 0.000000 6.659189 2.435571 7.714279 12.321253 12.713216 2.786061 11.098358 3.114025 3.886820 2.208668 9.501052 5.106206 9.244151 10.903908 6.426654 2.939931 4.354788 4.083353 5.184804 5.174203 1.099269 12.011445 4.258151 3.883316 3.103606 2.564502 8.784465 9.581972 10.080536 9.321467 11.124745 6.463535 7.006502 2.429116 4.943800 4.469256 6.187158 5.309458 5.574577 1.807530 0.000000 14.125866 14.020041 5.829259 4.045584 3.258092 11.691753 1.024717 10.279464 12.514789 12.525411 3.394734 7.402965 4.066554 2.100719 5.908789 9.620284 9.613713 8.230252 8.223160 12.894714 12.761158 2.934669 12.114767 13.479371 13.530236 12.200677 3.529585 4.231719 4.419307 3.748586 2.330715 5.541205 5.508898 10.289299 10.279582 7.912996 7.899182 13.515365 12.082879 13.320352 11.888720 0.000000 12.824546 13.450690 4.709480 4.037088 2.642107 10.730296 1.026295 9.324232 11.435729 11.684492 2.895649 6.469081 2.905784 2.095199 4.994011 8.834756 8.511039 7.484800 7.104248 11.687716 12.069095 2.676885 11.012131 12.447391 12.633362 11.405982 3.277785 3.868463 3.140322 2.377416 2.976517 4.929426 4.481755 9.619609 9.081867 7.356225 6.645085 12.339139 10.816031 12.594456 11.285747 1.688908 0.000000 14.687540 14.762337 5.873247 0.996255 2.408939 12.457171 4.454134 11.127582 13.373266 13.109265 3.924391 8.501684 4.497038 3.305280 7.201484 10.367766 10.651882 9.073111 9.397084 13.308446 13.756286 1.974748 13.299182 14.404422 13.957877 12.480627 4.898695 3.557721 3.942265 5.183159 3.485747 7.011650 7.367349 10.889958 11.366778 8.638515 9.233293 13.634407 12.371000 14.547915 13.083589 4.751145 4.629744 0.000000 C15H22Cl2N2O2S 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 0 0 0 343.1436999999998 AuxInfo=1/0/N:18,19,16,17,11,20,21,9,10,13,15,12,8,14,22,1,2,7,6,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,12.3,13.3,15.3,21.1/rA:44ClClSOO1NNC3CCCC3CCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;;;s3s11;s7s11;s3s12;s8;s8;s12s16;s12s17;s1s9;s2s10;s4s5s14;s9;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3393909 0.0550813 0.0492766 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= 17766 NPrTT= 86430 LenC2= 12750 LenP2D= 38088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.10D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 252 252 252 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2161.17203518246 -2161.16896982792 0.003065354535 -2161.45595172942 -0.286981901503 -2160.87728320538 0.578668524045 -2161.52083160363 -0.643548398250 -2161.57634013377 -0.055508530147 -2161.58011875899 -0.003778625215 -2161.58022325935 -0.000104500358 -2161.58024320087 -0.000019941525 -2161.58024885678 -0.000005655909 -2161.58019635392 0.000052502861 -2161.58019680435 -0.000000450427 -2161.58019654399 0.000000260359 -2161.58019690126 -0.000000357271 -2161.58019692747 -0.000000026204 -2161.58019692821 -0.000000000744 -2161.58019692817 0.000000000035 -2161.58019692830 -0.000000000125 -2161.58019693 18 2.153718011719e+03 -9.145316835191e+03 2.806284702339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048334. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 5.33D+02 1.50D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.16D+02 3.28D+00. 132 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 4.08D-01 5.17D-02. 132 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.87D-04 9.35D-04. 89 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 2.50D-08 1.32D-05. 8 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.87D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 6.53D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.04D-14 Solved reduced A of dimension 628 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.155 3.854 218.759 4.294 14.984 155.150 495.986 10.814 405.526 13.837 52.938 272.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3882.300S 2018-01-29T09:46:21.000+01:00 -100.69454 -100.69402 -88.06798 -18.81992 -18.77714 -14.04282 -13.98770 -10.04160 -9.96552 -9.96478 -9.95970 -9.95963 -9.95958 -9.95928 -9.92629 -9.92321 -9.91339 -9.91016 -9.90982 -9.90860 -9.90852 -9.90797 -9.17314 -9.17262 -7.66844 -6.99881 -6.99830 -6.98537 -6.98511 -6.98485 -6.98458 -5.69200 -5.68739 -5.67712 -1.02508 -0.94575 -0.88966 -0.82381 -0.78477 -0.78223 -0.77078 -0.73456 -0.71182 -0.70280 -0.68055 -0.67793 -0.65526 -0.62641 -0.59689 -0.59049 -0.57122 -0.55484 -0.54691 -0.52612 -0.51695 -0.49551 -0.47552 -0.46550 -0.44961 -0.43867 -0.43462 -0.43069 -0.42672 -0.41853 -0.41366 -0.40963 -0.39426 -0.39279 -0.39122 -0.38228 -0.38011 -0.37049 -0.36483 -0.36273 -0.35284 -0.35171 -0.34766 -0.34205 -0.33721 -0.32695 -0.32449 -0.32056 -0.30708 -0.30096 -0.28519 -0.27279 -0.26484 -0.26333 -0.25983 -0.25922 -0.25185 -0.24304 -0.23140 -0.19795 -0.18233 -0.17887 -0.06117 -0.04589 -0.04318 -0.03943 -0.02351 0.00607 0.02811 0.03259 0.06110 0.06217 0.06887 0.08222 0.08678 0.08950 0.09388 0.10094 0.10132 0.10945 0.11285 0.11447 0.11710 0.12000 0.13490 0.14006 0.14648 0.15286 0.15722 0.16027 0.16317 0.16894 0.17167 0.17379 0.17752 0.18079 0.18729 0.19219 0.19481 0.20179 0.21281 0.21856 0.22488 0.22955 0.23900 0.24671 0.25820 0.25980 0.26448 0.26804 0.28278 0.29034 0.29499 0.29815 0.30802 0.31501 0.31992 0.32092 0.32530 0.32612 0.33142 0.33596 0.34747 0.36464 0.36574 0.36719 0.37193 0.37378 0.38431 0.39722 0.40202 0.40477 0.41112 0.41610 0.42124 0.42384 0.42985 0.43513 0.44338 0.44554 0.45661 0.46144 0.46521 0.47479 0.49418 0.49975 0.51411 0.52517 0.53165 0.53982 0.57343 0.57687 0.58886 0.60539 0.60915 0.62071 0.62963 0.64024 0.64725 0.65449 0.65798 0.67401 0.68372 0.70427 0.70765 0.70917 0.71688 0.72058 0.73432 0.74521 0.76185 0.76673 0.77168 0.79751 0.80855 0.82101 0.83172 0.86119 0.86773 0.87145 0.90052 0.90992 0.91067 0.93088 0.93526 0.95205 0.95877 0.96422 0.97910 0.98465 0.99867 1.00478 1.02362 1.03273 1.03520 1.05497 1.06456 1.07240 1.08850 1.09057 1.09766 1.10731 1.11981 1.15591 1.15836 1.17230 1.19913 1.20999 1.23314 1.28035 1.30623 1.32774 1.35846 1.37573 1.41365 1.44964 1.48258 1.54078 1.59783 1.68933 5.16258 5.17664 5.26334 5.89767 5.89903 5.90015 5.90327 5.91764 5.91871 7.41790 8.65176 8.66785 22.30947 22.38131 22.47118 22.48214 22.53278 22.54921 22.57170 22.57233 22.59755 22.60942 22.61800 22.65423 22.67240 22.72353 22.78861 31.46870 31.53897 41.44467 41.52496 191.65604 217.52515 217.54340 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 42 43 44 Cl Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.060320 -0.060471 0.162020 -0.412044 -0.233528 -0.171895 -0.571472 0.446687 -0.390797 -0.390172 -0.300044 0.503503 -0.729504 -0.209226 -0.807803 -0.360236 -0.359724 -0.412681 -0.396124 -0.583706 -0.583999 0.146464 0.248869 0.247049 0.247674 0.250059 0.238309 0.234741 0.277182 0.252758 0.262546 0.257300 0.258450 0.230891 0.231056 0.233540 0.236241 0.268141 0.295208 0.268038 0.292952 0.279917 0.285508 0.378643 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 22 Cl Cl S O O N N C C C C C C C C C C C C C C C -0.060320 -0.060471 0.162020 -0.033401 -0.233528 -0.171895 -0.006047 0.446687 0.105121 0.107561 0.173006 0.503503 -0.199563 0.053320 -0.292053 -0.129345 -0.128668 -0.179141 -0.159883 -0.020357 -0.023009 0.146464 0.00000 7.29871924e-01 -5.46185152e-01 3.53062992e-01 3.48154530e+02 3.85427828e+00 2.18758616e+02 4.29427866e+00 1.49840588e+01 1.55149611e+02 -3.5788 -2.7030 0.0009 0.0019 0.0020 8.0091 9.5619 17.5986 20.1117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5894 17.0874 20.0270 28.4052 33.9989 38.6275 41.3330 51.0383 59.5114 70.4406 71.5813 108.8271 132.9181 149.4488 165.9170 176.6990 206.1777 206.7892 214.2744 231.6432 236.5764 243.2567 274.0783 300.0714 325.3006 350.1309 378.3474 388.2028 401.7449 417.8433 493.6634 508.7960 527.6300 537.9130 586.0524 615.3750 635.8219 641.0411 660.6634 683.5309 685.6603 694.4980 712.8029 727.7542 739.2237 753.3972 781.6608 788.7943 794.6762 807.3755 813.0530 827.3306 888.6867 904.0844 940.1399 951.3968 956.2699 997.5082 999.9233 1009.0462 1024.8137 1034.8482 1035.4054 1040.4667 1041.3881 1097.4240 1119.5693 1139.4238 1147.4205 1149.4929 1179.2636 1190.7038 1204.4240 1222.3208 1223.4572 1230.4346 1245.9290 1254.6438 1256.6716 1258.7499 1276.7236 1280.4187 1294.2295 1301.0219 1326.4300 1344.2142 1352.3911 1355.9838 1368.1148 1377.2160 1387.2245 1430.0286 1439.6890 1451.2519 1458.0271 1459.0930 1459.8798 1483.5046 1503.6608 1518.0504 1571.5259 1629.0806 1652.2800 1656.3224 3008.9778 3012.7870 3012.8730 3016.3415 3018.1523 3042.5311 3063.3975 3063.6646 3068.6134 3068.9371 3074.4455 3086.1105 3093.1736 3124.6824 3127.3981 3148.0636 3148.7095 3156.5542 3161.5371 3456.6221 3500.2229 3575.5893 8.0448 6.8687 7.0775 12.4462 7.7943 8.3782 9.0189 5.5561 3.7076 5.9302 6.1386 2.6686 2.5535 3.5800 3.7137 2.4711 1.5767 3.3281 4.9162 4.0505 4.1807 3.1847 4.6017 4.1576 2.9336 3.1956 3.6047 4.3308 3.8455 3.1215 3.0997 2.8607 3.8781 4.0635 2.3360 1.7944 5.8723 4.1526 7.0167 1.5848 4.0379 5.4252 3.5241 1.8950 3.7171 2.2235 1.1234 1.2110 2.7120 1.3463 2.5856 2.2511 1.5693 2.6508 1.3838 1.8972 1.7978 1.4222 2.9279 2.0043 2.8952 4.5231 2.0429 2.0171 2.1974 1.2406 1.4225 2.0397 1.3400 1.2221 1.6785 1.3916 1.1640 2.1286 1.3346 1.3650 2.3160 1.1621 1.1659 1.3152 1.3484 1.5867 1.1953 1.1815 1.3320 1.3709 1.2859 1.4110 1.4393 5.4865 1.7781 3.2389 1.0884 1.0955 1.0957 1.0972 1.1127 1.0893 1.1104 2.6875 6.5999 6.3698 8.7392 1.0906 1.0593 1.0580 1.0596 1.0580 1.0608 1.0844 1.0580 1.0598 1.1032 1.1002 1.1033 1.1084 1.1063 1.0889 1.0886 1.1117 1.1117 1.0937 1.0947 1.0454 1.0641 1.0965 0.0003 0.0012 0.0017 0.0059 0.0053 0.0074 0.0091 0.0085 0.0077 0.0173 0.0185 0.0186 0.0266 0.0471 0.0602 0.0455 0.0395 0.0838 0.1330 0.1281 0.1379 0.1110 0.2037 0.2206 0.1829 0.2308 0.3040 0.3845 0.3657 0.3211 0.4451 0.4363 0.6361 0.6927 0.4727 0.4003 1.3987 1.0054 1.8044 0.4362 1.1185 1.5417 1.0549 0.5913 1.1968 0.7436 0.4044 0.4439 1.0091 0.5171 1.0070 0.9078 0.7302 1.2766 0.7206 1.0118 0.9686 0.8338 1.7248 1.2023 1.7915 2.8539 1.2904 1.2866 1.4040 0.8803 1.0505 1.5602 1.0395 0.9514 1.3753 1.1624 0.9948 1.8737 1.1770 1.2176 2.1182 1.0778 1.0848 1.2278 1.2949 1.5326 1.1796 1.1783 1.3808 1.4594 1.3857 1.5285 1.5872 6.1313 2.0161 3.9024 1.3291 1.3595 1.3723 1.3763 1.3973 1.4125 1.4792 3.6490 9.6035 9.9601 14.0569 1.7629 5.6508 5.6581 5.6668 5.6713 5.6932 5.9143 5.8497 5.8610 6.1205 6.1054 6.1443 6.2199 6.2364 6.2642 6.2734 6.4912 6.4941 6.4209 6.4466 7.3594 7.6812 8.2597 0.0234 0.0849 0.2125 0.7111 0.7984 1.3594 0.9021 0.4267 0.6896 2.4541 0.1484 1.8541 1.5528 6.2943 4.4376 17.9275 29.0814 15.2896 1.4539 2.8980 3.4363 13.8949 12.3997 4.5070 21.9867 0.7970 15.0989 11.1489 8.8979 0.7956 14.1906 10.6440 10.4222 12.5330 64.4395 101.0653 9.6878 24.5775 66.4508 253.0723 16.9089 92.4785 13.9716 9.0015 13.8840 6.2612 3.0526 10.3023 7.9473 2.0256 16.6762 53.0583 2.0682 1.8483 1.2792 13.3436 11.7291 3.6692 0.1991 31.0976 135.2941 0.9020 0.1224 101.2502 5.5031 0.4169 39.8345 13.8008 10.1783 4.1739 89.0332 10.3138 24.3406 34.3031 17.5551 10.9813 17.5345 18.1379 18.7024 3.8116 44.5910 8.4233 8.7968 0.4356 6.2158 8.8452 15.4129 60.1316 10.5548 1.1078 58.7933 2.6426 2.0816 11.6227 10.7053 12.0079 6.1510 26.3527 0.2462 276.3275 4.8004 206.7645 214.2305 55.9411 4.6462 16.5216 41.2342 22.2923 17.0498 18.8477 8.5700 17.9699 1.6835 13.3603 10.6004 10.8643 21.9831 8.5735 26.5108 3.5313 18.5366 31.2991 10.0285 1.2546 15.3868 3.9436 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.15 -0.06 -0.01 0.16 -0.07 -0.05 0.00 0.14 0.04 -0.07 -0.17 -0.04 0.06 -0.20 -0.02 0.01 0.01 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