Gaussian 09 GINC-KIMIK2030 CBGUSER 000058840 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 339.0441999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,13,14,12,15,16,11,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(17,18)(19,20)(21,22)/CRV:10.3,11.3,17.1,18.1,19.1,20.1/rA:42ClClOOO1O1O1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s10;s9s11;s9;s9;s3s5s11;s4s6s11;s1s13;s2s14;s3;s4;s19;s20;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-303.inp" -scrdir="/scratch/" chk=000058840.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000058840 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 35 35 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 18 15 19 16 20 15 16 10 10 12 13 14 11 12 15 16 23 24 17 25 26 18 27 28 29 30 31 32 21 33 34 22 35 36 37 38 39 40 41 42 1.7797 1.7799 1.3655 1.4311 1.3672 1.4311 1.2261 1.2254 1.2336 1.2337 1.4623 1.4625 1.4625 1.4942 1.539 1.5263 1.5277 1.0966 1.1005 1.5209 1.0986 1.0956 1.5209 1.0827 1.0989 1.0915 1.095 1.0922 1.0951 1.5138 1.0956 1.0957 1.5139 1.0956 1.0956 1.095 1.095 1.0936 1.095 1.095 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 12 12 13 7 7 8 10 10 10 12 12 15 9 9 9 11 11 23 9 9 9 17 17 25 9 9 9 18 18 27 3 3 5 4 4 6 1 1 1 13 13 29 2 2 2 14 14 31 3 3 3 21 21 33 4 4 4 22 22 35 19 19 19 37 37 38 20 20 20 40 40 41 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 13 14 14 8 11 11 12 15 16 15 16 16 11 23 24 23 24 24 17 25 26 25 26 26 18 27 28 27 28 28 5 11 11 6 11 11 13 29 30 29 30 30 14 31 32 31 32 32 21 33 34 33 34 34 22 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.7312 115.6806 110.4665 110.4589 110.4486 126.5049 116.857 116.6304 106.3152 103.5349 105.7347 115.3875 109.9817 114.8293 112.3876 111.1301 108.4403 108.6352 111.6141 104.3563 110.0009 111.1155 111.4558 110.8944 107.1238 106.1251 109.9935 114.2584 110.8054 105.2819 110.7102 105.595 125.0004 111.0709 123.8774 124.9976 110.1053 124.8511 110.2842 105.9321 107.3622 113.612 111.147 108.1888 110.2811 106.3604 107.2793 113.2568 111.0981 108.283 109.0127 109.4386 109.4776 109.7458 109.7409 109.4109 109.0094 109.4291 109.4535 109.7348 109.7555 109.4439 110.561 110.5991 110.9709 106.869 108.861 108.8664 110.5978 110.5969 110.9617 106.8642 108.8796 108.8267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 20 20 16 16 16 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 7 8 8 8 10 10 10 15 15 15 16 16 16 10 10 12 12 16 16 10 10 12 12 15 15 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 19 19 19 16 16 20 20 20 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 5 11 21 33 34 6 11 22 35 36 11 23 24 11 23 24 17 25 26 17 25 26 18 27 28 18 27 28 12 15 16 12 15 16 9 23 24 9 23 24 9 23 24 3 5 3 5 3 5 4 6 4 6 4 6 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -0.0013 177.4701 -179.9934 -59.9572 59.953 -0.0033 -177.6326 -179.9988 -59.9837 59.9462 159.2167 37.232 -76.9147 -78.2868 159.7284 45.5817 -76.4125 46.7777 164.9204 161.085 -75.7248 42.4179 158.5739 40.4357 -78.6865 -78.9192 162.9426 43.8204 146.8976 -91.1004 30.0005 -34.0448 87.9572 -150.9419 -174.4557 -51.0647 63.4591 71.4127 -165.1963 -50.6725 -60.4333 62.9576 177.4814 -62.7503 114.7548 52.9759 -129.5189 -177.504 0.0011 64.1691 -113.4644 -50.2241 132.1424 177.6393 0.0058 -179.3294 61.923 -60.3774 57.3509 -61.3967 176.3029 -58.0335 -176.781 60.9186 -179.3271 61.6164 -60.5115 -55.7787 -174.8352 63.0369 57.8773 -61.1792 176.6929 -59.1224 59.0469 179.9785 -178.9688 -60.7995 60.1321 60.7686 178.9379 -60.1305 -58.8684 59.3166 -179.8096 -178.6945 -60.5095 60.3643 60.9999 179.185 -59.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 252 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 42 42 42 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= 16290 NPrTT= 80720 LenC2= 14127 LenP2D= 43378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.22D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00160 0.00295 0.00405 0.00545 0.00580 0.00580 0.00588 0.00714 0.01028 0.01068 0.01135 0.01257 0.01549 0.02244 0.02542 0.04288 0.04600 0.04826 0.05242 0.05274 0.05366 0.05378 0.05445 0.05492 0.05528 0.05587 0.05641 0.05656 0.05718 0.05731 0.05856 0.05886 0.05942 0.06032 0.06171 0.06544 0.06899 0.08281 0.09050 0.09377 0.09580 0.09818 0.11214 0.11417 0.12771 0.13045 0.13542 0.13556 0.13698 0.15426 0.15796 0.15965 0.15981 0.16009 0.16014 0.16043 0.16063 0.16213 0.16399 0.17004 0.19797 0.20528 0.21377 0.21941 0.22043 0.22159 0.22590 0.23082 0.23467 0.24685 0.25036 0.25198 0.25557 0.26347 0.26633 0.27211 0.27312 0.28145 0.29819 0.30469 0.30866 0.31022 0.31287 0.31550 0.31721 0.33390 0.33741 0.33928 0.33993 0.34045 0.34123 0.34170 0.34179 0.34192 0.34237 0.34241 0.34245 0.34269 0.34359 0.34381 0.34411 0.34511 0.34544 0.34761 0.35228 0.35969 0.36132 0.37138 0.37861 0.39592 0.40872 0.48689 0.51878 0.53000 0.58576 0.82406 0.89347 0.91721 0.94188 RFO step: Lambda=-3.81500047D-08. 1 2 3 0.00197203 0.00000234 0.00000000 0.00000158 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.58356 3.58965 2.60618 2.84520 2.58932 2.84344 2.35867 2.35988 2.41547 2.43549 2.75920 2.79538 2.79252 2.94766 2.99808 2.91226 2.93037 2.08396 2.08984 2.91010 2.08519 2.09905 2.91060 2.08310 2.10027 2.07192 2.07720 2.07767 2.07734 2.87716 2.08695 2.08664 2.87732 2.08746 2.08686 2.08441 2.08416 2.08829 2.08382 2.08416 2.08834 2.03732 2.03975 2.07718 2.05153 2.03238 2.19001 2.08763 2.00555 1.87557 1.90882 1.85257 1.95085 1.94456 1.92781 2.00634 1.93392 1.92881 1.85428 1.85025 1.88411 1.96769 1.91283 1.91555 1.88379 1.90116 1.88061 1.95593 1.89853 1.93718 1.88435 1.90342 1.88225 2.18466 1.91469 2.18302 2.18645 1.92740 2.16918 1.89437 1.84951 1.83410 1.95067 1.97853 1.94732 1.90395 1.82484 1.85401 1.98418 1.95431 1.93310 1.86465 1.86882 1.88708 1.97307 1.96465 1.90095 1.86022 1.88068 1.87321 1.97459 1.97124 1.89875 1.93658 1.93835 1.90702 1.90536 1.88376 1.89140 1.93530 1.93831 1.91060 1.89443 1.89223 1.89185 -0.16055 3.02279 -3.11856 -0.99990 1.04593 0.04502 -3.11535 -3.11002 -0.98555 1.05671 1.90210 -0.20021 -2.28791 -1.76783 2.41305 0.32535 -2.02722 0.07134 2.13336 1.63705 -2.54758 -0.48555 2.23458 0.15243 -1.91576 -1.42181 2.77923 0.71104 -2.34358 -0.22266 1.85725 0.79962 2.92054 -1.28273 2.90235 -1.23529 0.76629 0.80793 2.95348 -1.32813 -1.35835 0.78719 2.78877 -1.07159 2.11170 1.00321 -2.09668 -3.10433 0.07896 -0.84591 2.27713 -2.88246 0.24058 1.22149 -1.93865 -3.07278 1.17692 -1.04205 1.09524 -0.93825 3.12597 -0.94205 -2.97553 1.08869 -2.94665 1.30768 -0.89956 -0.85619 -2.88504 1.19090 1.18456 -0.84429 -3.05153 -1.09670 1.02595 3.11148 3.13527 -1.02527 1.06026 0.97210 3.09474 -1.10291 -1.04790 1.05998 -3.13485 -3.11168 -1.00380 1.08456 1.00483 3.11271 -1.08212 -0.00001 0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00003 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00011 0.00011 -0.00004 -0.00002 -0.00005 -0.00001 0.00002 -0.00007 0.00000 -0.00005 -0.00005 -0.00003 0.00023 0.00006 -0.00017 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00010 0.00009 0.00008 0.00004 -0.00003 -0.00001 -0.00002 0.00002 -0.00011 -0.00002 -0.00010 0.00022 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0.00010 0.00008 -0.00001 0.00014 -0.00004 -0.00013 0.00003 0.00014 0.00025 0.00012 0.00026 0.00037 0.00024 0.00019 0.00029 0.00016 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00001 0.00005 0.00016 0.00016 0.00016 0.00020 0.00019 0.00019 0.00021 0.00020 0.00020 -0.00001 0.00001 -0.00010 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00005 -0.00003 0.00001 -0.00008 0.00007 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00006 0.00007 0.00001 -0.00011 0.00005 -0.00008 0.00005 0.00009 0.00003 -0.00003 -0.00012 0.00008 0.00002 0.00002 0.00011 -0.00010 -0.00002 -0.00003 0.00002 0.00002 0.00008 -0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00007 0.00005 0.00002 -0.00006 0.00001 -0.00003 0.00008 0.00007 -0.00009 0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00005 0.00009 -0.00001 0.00004 -0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00024 -0.00023 -0.00025 -0.00014 -0.00004 -0.00172 -0.00177 -0.00180 -0.00036 -0.00046 -0.00039 -0.00027 -0.00038 -0.00031 -0.00012 -0.00015 -0.00020 -0.00020 -0.00024 -0.00028 -0.00035 -0.00040 -0.00034 -0.00027 -0.00033 -0.00027 0.00024 0.00008 0.00016 0.00024 0.00007 0.00015 0.00016 0.00021 0.00028 0.00035 0.00039 0.00046 0.00026 0.00030 0.00037 0.00004 0.00008 -0.00007 -0.00004 0.00000 0.00003 -0.00017 -0.00006 -0.00023 -0.00013 -0.00022 -0.00012 -0.00017 -0.00019 -0.00020 -0.00009 -0.00012 -0.00012 -0.00011 -0.00014 -0.00014 0.00016 0.00016 0.00016 0.00020 0.00020 0.00020 0.00019 0.00019 0.00018 -0.00007 -0.00009 -0.00010 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00011 -0.00010 -0.00014 -0.00012 -0.00002 -0.00006 -0.00003 0.00001 -0.00003 0.00000 -0.00012 0.00012 0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00006 -0.00010 -0.00006 0.00024 -0.00002 -0.00010 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00005 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00010 0.00011 0.00011 0.00003 -0.00009 0.00006 -0.00001 -0.00009 -0.00006 -0.00011 -0.00005 0.00031 -0.00010 0.00002 -0.00004 0.00002 0.00002 0.00010 -0.00005 -0.00008 0.00002 0.00002 -0.00002 0.00012 0.00024 0.00001 -0.00011 0.00001 -0.00012 -0.00003 -0.00001 -0.00002 0.00002 -0.00005 -0.00003 0.00007 0.00004 0.00003 0.00001 0.00010 0.00001 -0.00018 -0.00007 -0.00006 -0.00007 0.00001 0.00018 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00006 0.00012 -0.00004 0.00005 -0.00003 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00006 0.00035 -0.00097 -0.00100 -0.00100 0.00004 -0.00018 -0.00202 -0.00212 -0.00212 -0.00066 -0.00062 -0.00073 -0.00001 0.00003 -0.00008 -0.00042 -0.00048 -0.00038 -0.00107 -0.00113 -0.00102 -0.00102 -0.00119 -0.00109 -0.00039 -0.00055 -0.00046 -0.00035 -0.00054 -0.00025 -0.00037 -0.00056 -0.00027 0.00087 0.00084 0.00097 0.00106 0.00103 0.00116 0.00076 0.00073 0.00087 0.00037 0.00067 0.00023 0.00052 0.00032 0.00062 -0.00117 -0.00138 -0.00109 -0.00130 -0.00115 -0.00136 -0.00013 -0.00025 -0.00009 -0.00001 -0.00013 0.00002 -0.00015 -0.00027 -0.00011 0.00031 0.00042 0.00028 0.00046 0.00057 0.00044 0.00038 0.00049 0.00035 -0.00009 -0.00014 -0.00011 -0.00005 -0.00010 -0.00008 -0.00005 -0.00010 -0.00007 0.00006 0.00001 0.00004 0.00018 0.00013 0.00016 0.00022 0.00017 0.00020 3.58344 3.58976 2.60620 2.84516 2.58929 2.84340 2.35870 2.35989 2.41545 2.43547 2.75914 2.79527 2.79246 2.94790 2.99806 2.91216 2.93037 2.08396 2.08981 2.91010 2.08516 2.09906 2.91065 2.08311 2.10026 2.07193 2.07722 2.07767 2.07733 2.87715 2.08695 2.08663 2.87732 2.08747 2.08685 2.08442 2.08417 2.08828 2.08381 2.08416 2.08833 2.03735 2.03978 2.07728 2.05164 2.03249 2.19004 2.08754 2.00561 1.87556 1.90873 1.85251 1.95074 1.94451 1.92813 2.00624 1.93394 1.92877 1.85429 1.85028 1.88421 1.96764 1.91275 1.91557 1.88380 1.90114 1.88073 1.95616 1.89854 1.93706 1.88436 1.90330 1.88222 2.18464 1.91467 2.18304 2.18640 1.92737 2.16925 1.89441 1.84954 1.83411 1.95077 1.97854 1.94715 1.90388 1.82478 1.85394 1.98419 1.95448 1.93308 1.86463 1.86881 1.88712 1.97305 1.96467 1.90094 1.86019 1.88062 1.87333 1.97455 1.97128 1.89872 1.93658 1.93834 1.90706 1.90532 1.88376 1.89141 1.93526 1.93830 1.91064 1.89442 1.89225 1.89186 -0.16049 3.02314 -3.11953 -1.00091 1.04492 0.04505 -3.11553 -3.11204 -0.98767 1.05459 1.90145 -0.20083 -2.28864 -1.76783 2.41308 0.32527 -2.02764 0.07085 2.13298 1.63598 -2.54871 -0.48658 2.23356 0.15125 -1.91685 -1.42220 2.77867 0.71058 -2.34393 -0.22320 1.85700 0.79925 2.91998 -1.28300 2.90322 -1.23445 0.76726 0.80899 2.95451 -1.32697 -1.35759 0.78793 2.78964 -1.07122 2.11237 1.00344 -2.09616 -3.10401 0.07958 -0.84708 2.27575 -2.88355 0.23928 1.22035 -1.94001 -3.07291 1.17668 -1.04214 1.09522 -0.93838 3.12599 -0.94220 -2.97580 1.08857 -2.94635 1.30810 -0.89928 -0.85573 -2.88447 1.19134 1.18493 -0.84381 -3.05118 -1.09678 1.02581 3.11137 3.13522 -1.02537 1.06019 0.97205 3.09465 -1.10298 -1.04784 1.05999 -3.13481 -3.11149 -1.00366 1.08472 1.00505 3.11288 -1.08192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.008802 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236331e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 18 15 19 16 20 15 16 10 10 12 13 14 11 12 15 16 23 24 17 25 26 18 27 28 29 30 31 32 21 33 34 22 35 36 37 38 39 40 41 42 1.8963 1.8996 1.3791 1.5056 1.3702 1.5047 1.2482 1.2488 1.2782 1.2888 1.4601 1.4792 1.4777 1.5598 1.5865 1.5411 1.5507 1.1028 1.1059 1.54 1.1034 1.1108 1.5402 1.1023 1.1114 1.0964 1.0992 1.0995 1.0993 1.5225 1.1044 1.1042 1.5226 1.1046 1.1043 1.103 1.1029 1.1051 1.1027 1.1029 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 12 12 13 7 7 8 10 10 10 12 12 15 9 9 9 11 11 23 9 9 9 17 17 25 9 9 9 18 18 27 3 3 5 4 4 6 1 1 1 13 13 29 2 2 2 14 14 31 3 3 3 21 21 33 4 4 4 22 22 35 19 19 19 37 37 38 20 20 20 40 40 41 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 13 14 14 8 11 11 12 15 16 15 16 16 11 23 24 23 24 24 17 25 26 25 26 26 18 27 28 27 28 28 5 11 11 6 11 11 13 29 30 29 30 30 14 31 32 31 32 32 21 33 34 33 34 34 22 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.7296 116.8689 119.0138 117.5443 116.4467 125.4781 119.6123 114.9095 107.4622 109.3674 106.1443 111.7754 111.4148 110.4556 114.9548 110.8055 110.5128 106.2422 106.0118 107.9514 112.7401 109.5969 109.7529 107.933 108.9285 107.7511 112.0663 108.7779 110.9921 107.9654 109.0579 107.845 125.1715 109.7039 125.0776 125.2742 110.4317 124.2847 108.5394 105.9694 105.0863 111.7651 113.3616 111.5733 109.0883 104.5556 106.227 113.6852 111.9735 110.7582 106.8364 107.0757 108.1218 113.0486 112.5662 108.9163 106.583 107.7552 107.3268 113.1358 112.9436 108.7903 110.9579 111.0591 109.2644 109.1691 107.9318 108.3695 110.8848 111.057 109.4694 108.5427 108.4167 108.3951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 20 20 16 16 16 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 7 8 8 8 10 10 10 15 15 15 16 16 16 10 10 12 12 16 16 10 10 12 12 15 15 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 15 15 19 19 19 16 16 20 20 20 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 11 21 33 34 6 11 22 35 36 11 23 24 11 23 24 17 25 26 17 25 26 18 27 28 18 27 28 12 15 16 12 15 16 9 23 24 9 23 24 9 23 24 3 5 3 5 3 5 4 6 4 6 4 6 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -9.199 173.1931 -178.6804 -57.2902 59.9271 2.5793 -178.4966 -178.1911 -56.4677 60.545 108.9825 -11.4709 -131.0876 -101.2889 138.2576 18.6409 -116.1513 4.0874 122.2326 93.7959 -145.9654 -27.8202 128.0322 8.7339 -109.7648 -81.4637 159.238 40.7393 -134.2775 -12.7575 106.4127 45.8148 167.3348 -73.4949 166.2926 -70.7767 43.9053 46.2911 169.2218 -76.0962 -77.8279 45.1029 159.7848 -61.3978 120.9915 57.4797 -120.131 -177.8651 4.5242 -48.4673 130.4697 -165.1528 13.7842 69.9863 -111.0767 -176.0572 67.4327 -59.7049 62.7524 -53.7576 179.1048 -53.9753 -170.4853 62.3771 -168.8308 74.9246 -51.5408 -49.0562 -165.3008 68.2338 67.8702 -48.3744 -174.8398 -62.8361 58.7827 178.2747 179.6378 -58.7434 60.7486 55.697 177.3158 -63.1922 -60.0405 60.7321 -179.6138 -178.2859 -57.5133 62.1408 57.5727 178.3453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.0441999999998 AuxInfo=1/0/N:21,22,19,20,17,18,13,14,12,15,16,11,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(17,18)(19,20)(21,22)/CRV:10.3,11.3,17.1,18.1,19.1,20.1/rA:42ClClOOO1O1O1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s10;s9s11;s9;s9;s3s5s11;s4s6s11;s1s13;s2s14;s3;s4;s19;s20;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.995848 0.000000 7.435993 4.972054 0.000000 5.176443 6.845728 4.759381 0.000000 7.792977 4.797764 2.299669 4.220919 0.000000 6.709962 5.950967 4.240660 2.300526 2.649360 0.000000 7.437520 7.682895 3.647500 2.896458 3.635046 3.249436 0.000000 6.680374 7.102557 2.837057 3.717643 4.125158 4.510729 2.203276 0.000000 4.027782 4.027868 3.658817 3.305532 3.882084 3.715544 4.712811 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4.871843 7.502058 5.539749 8.717176 5.049549 4.673084 4.278528 3.112105 3.089800 2.492022 3.770337 2.234247 0.000000 5.326994 2.446177 2.966893 5.376352 2.852656 4.744754 5.508342 6.031387 2.731612 5.122120 3.789477 3.663717 3.615946 2.201769 2.880402 4.509149 3.570139 1.099281 3.189938 6.435866 4.126300 7.466298 4.632773 3.991952 4.568278 4.011456 2.568502 3.103645 3.814907 2.974693 1.809406 0.000000 8.722248 4.993905 2.112577 5.067991 2.775333 6.100799 3.667303 5.556524 5.244551 4.311521 4.062837 4.964275 6.598404 5.007133 2.688831 5.077514 6.828662 4.770097 1.104365 6.336558 2.203249 6.609560 5.957835 4.820489 7.140098 7.260418 4.386264 6.028562 6.582114 6.590501 5.737707 3.967490 0.000000 7.661338 3.294608 2.126111 5.580013 2.717184 5.940153 4.716240 6.093163 4.399488 4.930212 4.166220 4.621017 5.666902 3.827571 2.724121 5.194603 5.810864 3.220670 1.104202 6.814139 2.197192 7.412224 5.707557 4.559583 6.428260 6.163180 3.396044 4.790585 5.790141 5.359093 4.147775 2.466648 1.797092 0.000000 6.585418 9.284822 6.254745 2.120855 4.939694 2.694906 5.009561 4.482281 5.786840 4.389581 4.131114 5.110039 5.855827 7.136543 5.003899 2.689919 5.675664 7.567040 7.357618 1.104638 8.608658 2.204604 4.785688 5.970385 5.349440 6.935704 7.353248 7.929288 4.688502 6.419176 7.866806 6.982229 7.173327 7.577625 0.000000 6.221957 8.520098 5.831042 2.115027 3.975730 2.773777 5.241496 5.314473 5.588065 4.798008 4.123316 5.249717 5.712218 6.778589 4.468545 2.711919 5.161955 6.841869 6.675671 1.104319 8.086627 2.202002 5.252430 6.175972 5.520580 6.809450 7.072197 7.672105 4.089690 5.655095 7.071649 6.098611 6.432857 6.690764 1.795996 0.000000 8.693592 3.288602 2.705484 6.934232 4.678639 7.130145 5.048139 6.137254 4.844560 5.256429 4.939602 4.852592 6.241322 3.874184 4.015782 6.373416 6.926677 3.937058 2.176261 8.366224 1.103022 9.000082 5.889503 4.228237 6.928059 6.453060 2.936707 4.473133 7.157038 6.603109 4.988873 3.860385 3.115597 2.529070 8.945897 8.472185 0.000000 9.625662 4.985727 2.672865 6.515191 4.711207 7.245297 4.057263 5.567371 5.597688 4.648893 4.827505 5.147946 7.074201 5.019049 3.977939 6.259363 7.785141 5.270342 2.177433 7.971513 1.102890 8.344827 6.097870 4.468047 7.565953 7.483197 4.011426 5.753287 7.798439 7.626418 6.364488 4.951636 2.556315 3.111794 8.590906 8.263537 1.797755 0.000000 9.895946 4.387706 3.401112 7.351642 4.929155 7.994552 5.409039 7.020103 6.188638 5.968979 5.784839 6.116239 7.596517 5.365095 4.577840 7.090594 8.059436 5.110848 2.156268 8.715004 1.105075 9.090715 7.172692 5.607993 8.284948 7.938019 4.523805 6.093442 8.128468 7.660479 6.118204 4.723071 2.542630 2.551192 9.455813 8.806210 1.785615 1.790457 0.000000 8.593535 9.450960 6.030219 2.675245 4.422495 4.702236 4.740322 5.602497 7.040546 4.912802 4.879157 6.380477 7.589052 8.023257 4.905301 3.984747 7.275165 8.074900 6.590136 2.175180 7.920785 1.102708 6.549879 7.014650 7.455985 8.690097 7.990544 9.044277 6.285130 7.634787 8.562866 7.174446 5.967489 6.860428 3.115558 2.544932 8.594609 7.898982 8.495491 0.000000 8.864908 10.148790 6.443892 2.683709 5.307141 4.661460 4.486491 4.827376 7.204613 4.520405 4.890782 6.272047 7.703308 8.332631 5.400422 3.974854 7.652636 8.701328 7.281668 2.177483 8.455147 1.102890 6.188797 6.840379 7.336491 8.795133 8.245022 9.268680 6.694238 8.220437 9.233868 7.941864 6.759585 7.729085 2.550343 3.115379 9.064780 8.243236 9.168413 1.790486 0.000000 8.661934 10.680525 7.395985 3.399181 5.770346 4.922585 5.935291 6.210375 7.787478 5.841345 5.800265 7.124880 8.050231 8.966012 6.176645 4.571951 7.664861 9.125870 8.141813 2.158994 9.472874 1.105099 7.033558 7.876934 7.718694 9.157864 9.064910 9.898164 6.604098 8.191501 9.483837 8.317401 7.623958 8.376017 2.556122 2.552251 10.055314 9.432920 10.127501 1.790861 1.790765 0.000000 0.2242193 0.1913848 0.1237985 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 80720 LenC2= 14050 LenP2D= 42977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.89D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 257 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1948.04948652854 -1948.12490459749 -0.075418068947 -1946.66373607380 1.461168523691 -1948.25632063784 -1.592584564038 -1948.02278171200 0.233538925839 -1948.60883304703 -0.586051335035 -1948.65268387194 -0.043850824903 -1948.66420233190 -0.011518459964 -1948.66744953540 -0.003247203505 -1948.66826574810 -0.000816212698 -1948.66848441962 -0.000218671515 -1948.66856600559 -0.000081585969 -1948.66856904687 -0.000003041283 -1948.66881379872 -0.000244751855 -1948.66881323587 0.000000562857 -1948.66881411200 -0.000000876132 -1948.66881443080 -0.000000318801 -1948.66881448011 -0.000000049306 -1948.66881452211 -0.000000042000 -1948.66881452383 -0.000000001723 -1948.66881452383 -0.000000000006 -1948.66881452393 -0.000000000091 -1948.66881452 22 1.943319273243e+03 -9.308837521565e+03 3.059047846823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63082470e-01 -4.75219438e-01 -5.69979513e-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 17 17 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026043968 -0.026540757 -0.020900968 0.036397941 -0.019319124 0.008494861 -0.020136791 -0.000907126 -0.019889403 0.007986259 -0.008409485 -0.025414547 0.015171974 0.000638501 0.025613624 -0.004749333 0.001743956 0.026192697 -0.011633664 0.063697643 0.026991636 0.015405432 -0.002857332 -0.065144729 0.000400281 0.007127303 0.009091135 -0.002698622 -0.021456092 0.006326456 -0.011576953 -0.016540008 -0.005891691 0.004838730 -0.008559762 -0.011644936 -0.011432634 -0.000706809 0.002187853 -0.000593996 -0.014899309 0.010489200 -0.012551474 -0.000874899 0.003580548 0.015416971 -0.003237066 0.001154889 0.009832077 0.019012385 0.015188915 -0.027810698 0.008799386 0.000678780 0.033555022 -0.002466543 0.004157580 -0.026439741 0.008856498 0.015697515 -0.006211727 -0.000358960 -0.008446560 0.002222305 -0.001666508 -0.009778816 -0.004573695 0.002343563 0.004370384 0.009932400 0.006415886 -0.003583875 0.000940780 -0.000840033 -0.012178685 0.002914480 -0.003381166 0.004080142 0.003979631 0.011932083 0.000313913 0.004621218 -0.007119076 -0.007973686 0.002420917 0.006021373 -0.001056024 0.002088034 0.000094948 0.004431655 -0.004902643 -0.002995029 -0.002060331 -0.001506486 0.004362810 0.000884461 -0.000014838 0.004203348 0.006795554 -0.000609723 -0.002583584 0.008021520 0.002719411 -0.002806514 0.007155831 0.004078502 0.003491371 0.005694222 0.000080081 -0.006244035 -0.002161193 0.001060022 0.005102344 -0.003650040 0.005544185 -0.000288101 0.002743016 -0.000582286 0.005642639 -0.003276116 -0.003521883 -0.005949885 -0.001644973 -0.004015500 0.001521165 0.004360184 0.065144729 0.013695700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1948.71829725331 -1948.71830927052 -0.000012017206 -1948.71830917223 0.000000098293 -1948.71830930989 -0.000000137665 -1948.71830932619 -0.000000016295 -1948.71830934784 -0.000000021653 -1948.71830935123 -0.000000003392 -1948.71830935134 -0.000000000106 -1948.71830935138 -0.000000000041 -1948.71830935 9 1.941532917780e+03 -9.245533346200e+03 3.029027621532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698338 -100.682802 -18.836335 -18.834113 -18.824413 -18.821632 -18.796564 -18.792733 -14.227156 -14.030725 -10.066984 -10.064351 -10.013570 -9.977197 -9.975322 -9.970275 -9.966246 -9.953273 -9.950330 -9.946427 -9.907456 -9.905670 -9.176880 -9.161438 -7.002386 -6.989130 -6.989040 -6.987001 -6.973752 -6.973451 -1.132228 -1.045671 -1.037998 -0.979283 -0.966813 -0.962652 -0.876166 -0.799471 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8.691459 22.348900 22.458552 22.467442 22.477449 22.491465 22.505279 22.547874 22.598630 22.605538 22.611367 22.632067 22.660869 31.277423 31.497545 41.449016 41.480930 41.506207 41.525586 41.545357 41.557154 217.518884 217.570243 137.017155 137.017161 29.114860 29.114932 29.116240 29.116366 29.116319 29.116345 22.047547 22.049595 15.955830 15.955832 15.954176 15.959551 15.959463 15.957836 15.957312 15.958091 15.957223 15.958377 15.956390 15.956314 21.398525 21.398373 20.480261 20.497459 20.497617 20.480027 20.497259 20.497687 2.507704 2.478590 2.518556 2.830730 2.817636 2.820895 1.753109 1.745310 2.352586 2.397536 1.559907 1.592339 2.081676 1.951911 2.176660 1.745514 1.792954 1.678708 1.729351 1.510969 1.562005 1.768799 2.169562 1.655759 1.664186 1.242065 1.375582 2.220873 1.393174 1.429574 1.928137 2.057098 1.692538 1.432441 1.358640 1.486810 1.430642 1.491228 1.612482 1.523032 1.444293 1.560381 1.281645 1.411897 1.400250 1.417504 1.601693 1.371680 1.430080 1.756674 1.877514 1.666359 2.307492 2.262220 2.342229 2.397643 2.406992 2.388443 2.294065 2.483196 2.515851 2.385540 2.311332 1.854098 2.821715 2.451866 2.378949 2.479340 2.547417 2.198151 2.337764 2.684895 1.229458 1.339324 1.405418 1.695697 1.468897 1.231885 1.621834 1.454679 1.327484 1.680806 1.641742 1.363644 1.801277 1.534187 1.280513 1.612601 1.266253 1.419800 2.023882 1.800618 1.340920 1.611337 1.465471 1.313457 1.377141 1.308765 1.653711 1.531751 1.855177 1.605969 1.512510 1.986851 1.700887 1.455422 1.492687 2.032242 1.297103 1.494615 1.709724 1.620199 1.447354 1.573306 1.367294 2.139382 1.569360 2.324662 1.705143 1.580989 2.230025 2.079646 1.938514 1.796789 2.237982 2.399330 2.006986 2.391484 2.025080 1.873112 2.688038 2.174973 2.626867 2.017356 2.477773 2.901625 2.305164 2.405525 2.127778 2.190175 2.150527 2.593012 2.176510 2.335904 2.229117 2.226883 2.238273 2.784988 2.116908 2.357604 2.902520 2.597474 2.619997 2.736421 2.790539 2.650382 3.017096 2.636656 2.830748 3.080181 2.803066 2.655988 2.513891 2.674302 2.563204 2.592485 2.767234 2.849040 2.986076 2.917631 2.791131 2.793500 2.913041 2.890964 2.906563 2.878538 2.949347 2.877505 2.891601 2.959164 3.002012 2.888945 2.975149 2.931349 2.701569 2.815258 2.668590 2.636830 2.791878 2.842818 2.680748 2.724707 2.744508 2.916015 2.886088 2.882348 2.810492 2.724953 3.067792 3.042666 2.974458 2.854518 2.767054 2.831054 2.941080 3.652452 3.364951 2.919279 3.331959 3.981144 5.006338 5.070948 5.223158 5.213459 5.442110 5.452046 16.524236 16.533960 16.524838 16.529976 16.546152 16.560025 34.753158 34.780483 57.403046 57.405988 57.406433 57.402487 57.402198 57.406733 57.387611 57.389742 57.383561 57.386334 57.385602 57.394231 80.069561 80.070596 105.848467 105.848861 105.846829 105.840880 105.839162 105.837586 561.696677 561.754449 1.941532917780D+03 PT27877S 2017-05-28T07:53:28.000+02:00 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 Cl Cl O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.006814 -0.007902 -0.227999 -0.250871 -0.126566 -0.149948 -0.156875 -0.146159 -0.093137 0.072841 0.065103 -0.492635 -0.310035 -0.313116 0.152948 0.220486 -0.662112 -0.668185 -0.234059 -0.225812 -0.680058 -0.691570 0.255533 0.282463 0.228327 0.236418 0.269189 0.230127 0.279471 0.274499 0.264725 0.293038 0.238173 0.233062 0.227455 0.241033 0.228648 0.238282 0.222809 0.237105 0.227792 0.224328 0.00000 -18.82163 -18.79656 -18.79273 -14.22716 -14.03072 -10.06698 -10.06435 -10.01357 -9.97720 -9.97532 -9.97028 -9.96625 -9.95327 -9.95033 -9.94643 -9.90746 -9.90567 -9.17688 -9.16144 -7.00239 -6.98913 -6.98904 -6.98700 -6.97375 -6.97345 -1.13223 -1.04567 -1.03800 -0.97928 -0.96681 -0.96265 -0.87617 -0.79947 -0.77893 -0.76439 -0.72672 -0.71792 -0.69034 -0.68133 -0.62608 -0.62144 -0.61616 -0.57764 -0.57666 -0.55009 -0.54569 -0.52066 -0.50950 -0.50361 -0.48619 -0.47026 -0.46220 -0.45595 -0.45340 -0.44947 -0.43461 -0.43362 -0.42816 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0.67433 0.68633 0.69951 0.70476 0.70983 0.71784 0.73570 0.73687 0.74204 0.76275 0.78050 0.80295 0.80735 0.82762 0.83524 0.85267 0.85840 0.86754 0.87363 0.88709 0.89525 0.90824 0.91707 0.92123 0.93634 0.94412 0.95263 0.97196 0.98840 1.00769 1.02375 1.03592 1.05224 1.05441 1.05859 1.06049 1.06953 1.07427 1.07993 1.08898 1.10059 1.10901 1.12412 1.14872 1.16537 1.18101 1.19314 1.22756 1.25182 1.25974 1.27052 1.27144 1.32315 1.36036 1.43747 1.45408 1.50163 1.63776 1.66398 1.69236 1.72763 1.78739 1.79762 5.89767 5.91083 5.91161 5.91499 5.91836 5.93131 8.64812 8.69146 22.34890 22.45855 22.46744 22.47745 22.49147 22.50528 22.54787 22.59863 22.60554 22.61137 22.63207 22.66087 31.27742 31.49755 41.44902 41.48093 41.50621 41.52559 41.54536 41.55715 217.51888 217.57024 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 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0.00033 0.00152 0.00663 -0.00216 -0.00320 0.01052 0.01203 -0.00139 0.00105 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 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74383 1.22405 0.97389 1.01245 1.08018 0.92750 1.79179 1.79316 1.80252 0.22868 0.22854 0.22784 0.77827 0.79623 0.91467 0.76653 0.78988 0.99011 0.74383 1.22404 0.97403 1.01221 1.08072 0.93050 1.78319 1.80158 1.80256 0.22929 0.22789 0.22785 0.66949 0.90284 0.91495 0.59563 0.96088 0.99205 1.13239 0.85924 0.94804 0.91716 0.98195 1.24216 1.19313 0.15040 0.45857 0.38930 1.13241 0.85922 0.95362 0.89924 1.13222 1.09057 1.19286 0.32807 0.25495 0.39882 1.13255 0.85910 0.97893 0.85811 1.30189 1.00520 1.06448 0.42728 0.36363 0.20691 1.13253 0.85913 0.97614 0.86241 1.14722 1.15968 1.07043 0.30091 0.32254 0.38620 1.13278 0.85877 0.99564 0.92926 0.98396 1.01613 1.28129 0.28686 0.26980 0.40862 1.13277 0.85879 0.99245 0.93658 1.04558 1.28342 0.95438 0.32986 0.41904 0.23804 1.15915 0.83126 0.80668 0.69994 0.91531 0.96114 1.19184 0.03206 0.11029 0.40361 1.15973 0.83049 0.90207 0.61897 0.95195 0.97255 0.96361 0.19119 0.17697 0.14455 1.17448 0.81343 0.73575 0.65101 0.87764 0.82787 0.82961 0.04600 -0.04297 -0.00221 1.17433 0.81414 0.73191 0.68697 0.99232 0.78090 0.85497 0.28211 0.03938 0.12935 1.17435 0.81423 0.73795 0.61234 0.84820 0.88946 0.89263 0.09385 0.13158 0.08897 1.17434 0.81421 0.73638 0.61729 0.81168 0.94273 0.87941 0.09665 0.16578 0.07044 1.17457 0.81390 0.80127 0.23684 0.82878 0.74054 0.88165 0.03984 0.19202 0.05358 1.17457 0.81392 0.80159 0.22115 0.88493 0.80587 0.76144 0.06659 0.05905 0.14911 1.17451 0.81401 0.73895 0.78863 0.80488 0.85010 0.91726 0.16452 0.21450 0.13594 1.17452 0.81400 0.73856 0.79178 0.68394 0.96414 0.92153 0.10610 0.28025 0.13359 1.17446 0.81416 0.75257 0.61607 0.74359 0.97917 0.84564 0.02363 0.17631 0.09606 1.17446 0.81418 0.75350 0.61139 0.72438 0.92411 0.92072 0.07762 0.06934 0.15420 1.17420 0.81436 0.72599 0.68732 0.87465 0.94187 0.90933 0.13791 0.22396 0.18598 1.17420 0.81437 0.72616 0.68635 0.93400 0.85541 0.93637 0.20952 0.11092 0.22078 0.50919 0.22283 0.51109 0.23865 0.51248 0.24799 0.51172 0.26869 0.51201 0.23808 0.51202 0.25461 0.50807 0.17457 0.51496 0.22859 0.51332 0.21045 0.51103 0.19959 0.51231 0.24489 0.51263 0.25029 0.51201 0.25131 0.51221 0.24826 0.50755 0.25646 0.50783 0.25570 0.50612 0.27398 0.50762 0.25199 0.50782 0.25510 0.50626 0.27754 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 Cl Cl O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.070125 -0.073554 -0.272352 -0.241983 -0.198075 -0.217173 -0.163103 -0.190906 -0.111290 0.087935 0.089394 -0.486386 -0.283550 -0.308913 0.237025 0.261778 -0.603299 -0.608403 -0.221652 -0.223900 -0.675589 -0.668077 0.267980 0.250262 0.239525 0.219595 0.249918 0.233377 0.317354 0.256456 0.276228 0.289377 0.242792 0.237086 0.236674 0.239526 0.235993 0.236473 0.219900 0.240394 0.237082 0.216204 0.00000 3.75682357e-01 6.31124806e-01 2.87289691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9549 1.6042 0.7302 2.0046 -141.8200 -155.0578 -150.5029 -12.3931 -2.8146 13.4441 7.3069 -5.9309 -1.3760 -12.3931 -2.8146 13.4441 87.8559 304.1210 70.4017 12.5908 197.5885 25.9857 22.2820 59.9585 24.8768 -9.7435 -4800.6734 -5701.4132 -1296.8067 72.6815 -3.6318 -6.9553 337.5384 -19.3530 263.2234 -1882.2434 -1010.2063 -1135.5730 170.6162 -8.8704 72.2754 0 -1948.7183094 5.319E-9 1.708E-5 5.4324944,-4.4094889,-1.0230055,-9.2139493,-2.0926105,9.9953773 C01 [X(C12H20Cl2N2O6)] 0.3756824 0.6311248 0.2872897 @ 0.000000656 0.000009685 -0.000018548 0.000006569 -0.000009883 0.000005194 -0.000044877 0.000024012 0.000023080 -0.000003558 -0.000011176 -0.000008715 -0.000015374 -0.000001356 0.000029749 -0.000006886 0.000009979 -0.000006976 0.000019161 0.000014786 0.000021229 0.000022210 0.000015710 0.000013696 -0.000012611 -0.000031148 -0.000036102 -0.000010009 -0.000004487 -0.000046765 -0.000031323 -0.000040561 0.000024230 0.000003707 0.000060338 0.000005051 0.000009350 0.000009929 -0.000002473 -0.000014196 0.000009914 0.000005156 0.000089308 -0.000012235 -0.000053398 0.000011613 -0.000000670 0.000000501 -0.000023586 0.000000485 -0.000036744 -0.000022436 0.000001734 -0.000008023 0.000013911 -0.000021047 0.000006964 0.000006254 0.000004432 0.000006082 -0.000004754 -0.000007527 0.000025122 -0.000000083 0.000001758 0.000002612 0.000006092 -0.000003919 -0.000006190 0.000002919 -0.000005101 0.000012988 0.000002660 0.000011527 -0.000006969 -0.000000377 0.000004593 -0.000003375 -0.000000138 -0.000006931 0.000001411 -0.000010740 0.000000058 0.000002507 0.000005543 -0.000001206 0.000011516 -0.000011434 0.000007000 0.000005286 -0.000003661 -0.000003853 -0.000003217 -0.000004377 -0.000010211 0.000005658 0.000001287 -0.000005928 0.000008057 -0.000005977 -0.000003232 0.000008044 0.000005886 0.000008961 -0.000005522 -0.000005669 -0.000000491 -0.000007568 0.000002400 -0.000006246 0.000006477 0.000003665 -0.000006700 0.000009419 -0.000000655 -0.000009315 0.000008527 0.000004038 -0.000001245 0.000000708 0.000008788 0.000004006 0.000002183 0.000006709 0.000005559 -0.000000863 339.0441999999998 AuxInfo=1/0/N:21,22,19,20,17,18,13,14,12,15,16,11,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(17,18)(19,20)(21,22)/CRV:10.3,11.3,17.1,18.1,19.1,20.1/rA:42ClClOOO1O1O1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s10;s9s11;s9;s9;s3s5s11;s4s6s11;s1s13;s2s14;s3;s4;s19;s20;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000058840 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H20Cl2N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.0441999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,13,14,12,15,16,11,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(17,18)(19,20)(21,22)/CRV:10.3,11.3,17.1,18.1,19.1,20.1/rA:42ClClOOO1O1O1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s10;s9s11;s9;s9;s3s5s11;s4s6s11;s1s13;s2s14;s3;s4;s19;s20;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2657.inp" -scrdir="/scratch/" chk=000058840-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 000058840 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 35 35 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000362 0.000070 0.080067 0.026270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.498602e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2326.2544416045 276 632 276 94 94 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 42 42 42 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 0 339.0441999999998 AuxInfo=1/0/N:21,22,19,20,17,18,13,14,12,15,16,11,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(17,18)(19,20)(21,22)/CRV:10.3,11.3,17.1,18.1,19.1,20.1/rA:42ClClOOO1O1O1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s10;s9s11;s9;s9;s3s5s11;s4s6s11;s1s13;s2s14;s3;s4;s19;s20;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.760893 0.000000 7.162229 4.193971 0.000000 6.560756 7.603370 4.228933 0.000000 6.346102 5.035950 2.333026 3.043433 0.000000 4.346915 6.928351 4.652819 2.326640 3.636732 0.000000 8.334198 6.992526 2.846648 3.164614 3.601147 4.545978 0.000000 7.402735 7.509824 4.004012 3.345058 4.698750 3.768350 2.281902 0.000000 4.166236 4.159501 3.309075 4.557679 3.654560 3.202080 4.803823 4.249823 0.000000 7.270943 6.711186 2.896435 2.721674 3.530051 3.541334 1.278214 1.288803 3.863398 0.000000 5.883425 5.651971 2.389599 2.401162 2.478658 2.479069 2.457094 2.405731 2.569746 1.559836 0.000000 5.179601 5.114710 2.920925 3.781477 3.581899 2.883424 3.604047 2.800121 1.460105 2.536794 1.586516 0.000000 2.797249 5.004053 4.743485 5.122118 4.651528 3.173578 5.995030 5.087560 1.479249 4.924496 3.613573 2.532831 0.000000 4.965323 2.809663 3.210318 5.690697 4.072099 4.609882 5.375865 5.186709 1.477740 4.670940 3.526406 2.512204 2.513760 0.000000 6.359133 4.795510 1.379131 3.009505 1.248156 3.467049 2.738742 3.691610 2.979724 2.530306 1.541102 2.589603 4.208435 3.411220 0.000000 5.396352 6.685490 3.749584 1.370210 2.835008 1.248793 3.356658 3.002683 3.270536 2.486534 1.550686 2.591944 3.766311 4.520318 2.539681 0.000000 1.896337 5.305542 5.288598 5.130376 4.516707 3.137933 6.631800 6.005043 2.514112 5.662097 4.181679 3.604094 1.539957 3.388793 4.494702 3.917326 0.000000 5.058787 1.899559 3.500021 6.064648 3.820661 5.117898 6.048305 6.275233 2.503225 5.529934 4.226878 3.667698 3.256160 1.540225 3.605459 5.031271 3.458728 0.000000 8.119765 3.977852 1.505616 5.274858 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2.169782 1.105895 3.329736 2.573639 2.917987 3.483475 4.538207 3.887398 4.141592 5.860791 4.513772 6.890114 1.786311 0.000000 2.961408 6.023645 5.219548 4.915928 5.111859 2.812487 5.947800 4.671257 2.121475 4.759810 3.639798 2.569826 1.103432 3.376115 4.588664 3.567403 2.153006 4.292994 6.509397 5.595986 7.298820 7.057660 2.154538 3.423723 0.000000 2.894928 4.874891 5.381490 6.212847 5.545330 4.268380 6.839939 5.876782 2.128993 5.783194 4.551287 3.273419 1.110771 2.590548 5.060368 4.852483 2.171414 3.360133 6.435666 7.017780 7.041143 8.452359 3.326963 3.821555 1.788502 0.000000 6.004673 2.848171 2.555648 5.709661 4.029450 5.022633 4.787684 4.823901 2.108924 4.248628 3.391407 2.526515 3.411065 1.102327 3.164658 4.672593 4.365235 2.152855 3.381252 7.041221 3.583260 8.088688 3.484488 2.159874 4.104426 3.557693 0.000000 4.958259 3.045895 4.228741 6.631003 5.174661 5.322276 6.284384 5.839320 2.143757 5.507143 4.451858 3.188941 2.678242 1.111417 4.498992 5.389389 3.709876 2.173809 5.023280 7.776235 5.253723 9.021130 3.797541 3.137610 3.505970 2.280804 1.789202 0.000000 2.437679 5.888294 5.175828 4.268401 4.023740 2.321085 6.185889 5.643194 2.858974 5.251621 3.786714 3.604332 2.196756 3.955278 4.149676 3.175993 1.096413 3.997664 6.149326 4.620428 7.315539 6.073798 3.696602 4.653195 2.470219 3.093964 4.786536 4.487679 0.000000 2.426811 4.599297 5.242460 5.658425 4.436535 3.941649 6.987559 6.660975 2.825064 6.151584 4.613263 4.110306 2.218595 3.248434 4.565706 4.526789 1.099205 2.850332 5.952643 6.221869 6.953922 7.595175 4.490470 4.928163 3.098514 2.568396 4.263959 3.586536 1.815667 0.000000 4.399480 2.422165 4.526794 6.582371 4.484646 5.345859 6.958082 7.016192 2.934040 6.344464 4.936904 4.299234 3.177666 2.222977 4.437037 5.493746 3.061345 1.099457 4.871843 7.502058 5.539750 8.717176 5.049549 4.673084 4.278528 3.112105 3.089800 2.492022 3.770336 2.234246 0.000000 5.326995 2.446177 2.966892 5.376352 2.852656 4.744754 5.508342 6.031387 2.731611 5.122120 3.789477 3.663716 3.615946 2.201768 2.880401 4.509149 3.570140 1.099281 3.189937 6.435866 4.126300 7.466298 4.632773 3.991951 4.568278 4.011456 2.568502 3.103645 3.814907 2.974693 1.809407 0.000000 8.722248 4.993905 2.112577 5.067992 2.775333 6.100799 3.667303 5.556523 5.244551 4.311521 4.062837 4.964275 6.598404 5.007132 2.688831 5.077514 6.828663 4.770097 1.104365 6.336558 2.203248 6.609561 5.957835 4.820488 7.140098 7.260417 4.386264 6.028562 6.582114 6.590500 5.737707 3.967490 0.000000 7.661339 3.294608 2.126110 5.580013 2.717184 5.940153 4.716241 6.093163 4.399488 4.930213 4.166221 4.621017 5.666902 3.827571 2.724121 5.194603 5.810864 3.220670 1.104201 6.814140 2.197192 7.412224 5.707556 4.559583 6.428260 6.163180 3.396045 4.790585 5.790141 5.359093 4.147775 2.466648 1.797092 0.000000 6.585419 9.284823 6.254745 2.120855 4.939694 2.694907 5.009561 4.482281 5.786840 4.389581 4.131114 5.110039 5.855827 7.136543 5.003900 2.689920 5.675664 7.567041 7.357619 1.104638 8.608658 2.204604 4.785688 5.970386 5.349441 6.935705 7.353248 7.929288 4.688503 6.419177 7.866806 6.982229 7.173328 7.577626 0.000000 6.221958 8.520099 5.831041 2.115027 3.975730 2.773777 5.241496 5.314473 5.588065 4.798008 4.123315 5.249718 5.712218 6.778589 4.468545 2.711919 5.161955 6.841869 6.675671 1.104319 8.086626 2.202002 5.252430 6.175973 5.520580 6.809450 7.072197 7.672106 4.089691 5.655095 7.071649 6.098611 6.432857 6.690764 1.795996 0.000000 8.693593 3.288602 2.705484 6.934233 4.678639 7.130144 5.048140 6.137253 4.844561 5.256429 4.939602 4.852592 6.241322 3.874184 4.015782 6.373415 6.926677 3.937058 2.176261 8.366224 1.103022 9.000082 5.889503 4.228236 6.928059 6.453060 2.936707 4.473133 7.157038 6.603108 4.988873 3.860385 3.115596 2.529070 8.945898 8.472185 0.000000 9.625662 4.985726 2.672865 6.515192 4.711207 7.245296 4.057264 5.567371 5.597688 4.648893 4.827505 5.147946 7.074202 5.019049 3.977938 6.259362 7.785141 5.270342 2.177433 7.971513 1.102890 8.344827 6.097869 4.468047 7.565953 7.483197 4.011427 5.753287 7.798439 7.626417 6.364488 4.951635 2.556314 3.111793 8.590907 8.263537 1.797755 0.000000 9.895947 4.387705 3.401113 7.351643 4.929155 7.994552 5.409040 7.020103 6.188638 5.968980 5.784840 6.116239 7.596518 5.365096 4.577841 7.090594 8.059437 5.110848 2.156268 8.715005 1.105076 9.090716 7.172692 5.607994 8.284949 7.938019 4.523806 6.093443 8.128468 7.660479 6.118204 4.723071 2.542630 2.551192 9.455814 8.806211 1.785615 1.790457 0.000000 8.593536 9.450960 6.030218 2.675245 4.422494 4.702236 4.740322 5.602497 7.040546 4.912802 4.879156 6.380477 7.589052 8.023256 4.905301 3.984747 7.275165 8.074900 6.590136 2.175180 7.920784 1.102708 6.549879 7.014651 7.455985 8.690096 7.990544 9.044277 6.285131 7.634786 8.562866 7.174446 5.967489 6.860428 3.115559 2.544932 8.594608 7.898982 8.495491 0.000000 8.864908 10.148791 6.443892 2.683709 5.307141 4.661460 4.486491 4.827376 7.204613 4.520405 4.890781 6.272048 7.703309 8.332631 5.400423 3.974854 7.652637 8.701329 7.281668 2.177483 8.455147 1.102890 6.188797 6.840380 7.336491 8.795133 8.245023 9.268680 6.694239 8.220437 9.233868 7.941864 6.759585 7.729086 2.550343 3.115379 9.064780 8.243236 9.168414 1.790486 0.000000 8.661934 10.680525 7.395985 3.399180 5.770346 4.922585 5.935291 6.210375 7.787478 5.841344 5.800264 7.124880 8.050231 8.966011 6.176645 4.571951 7.664861 9.125870 8.141813 2.158994 9.472873 1.105099 7.033558 7.876934 7.718694 9.157864 9.064910 9.898164 6.604099 8.191500 9.483837 8.317400 7.623957 8.376018 2.556122 2.552251 10.055313 9.432919 10.127501 1.790861 1.790765 0.000000 C12H20Cl2N2O6 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 0 339.0441999999998 AuxInfo=1/0/N:21,22,19,20,17,18,13,14,12,15,16,11,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(17,18)(19,20)(21,22)/CRV:10.3,11.3,17.1,18.1,19.1,20.1/rA:42ClClOOO1O1O1O1NNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s10;s9s11;s9;s9;s3s5s11;s4s6s11;s1s13;s2s14;s3;s4;s19;s20;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2242193 0.1913848 0.1237985 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= 16290 NPrTT= 80720 LenC2= 14050 LenP2D= 42977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.89D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 257 257 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1948.10036416688 -1948.13643275385 -0.036068586971 -1947.46657549192 0.669857261933 -1946.98650910273 0.480066389191 -1948.64510482596 -1.658595723226 -1948.58023128960 0.064873536353 -1948.65310697362 -0.072875684015 -1948.71355835492 -0.060451381305 -1948.71687219165 -0.003313836724 -1948.71816491701 -0.001292725362 -1948.71829381352 -0.000128896510 -1948.71830973204 -0.000015918520 -1948.71825161219 0.000058119851 -1948.71824826391 0.000003348277 -1948.71825188550 -0.000003621593 -1948.71825073754 0.000001147961 -1948.71825278967 -0.000002052125 -1948.71825319592 -0.000000406251 -1948.71825320150 -0.000000005584 -1948.71825320181 -0.000000000311 -1948.71825320192 -0.000000000109 -1948.71825320 21 1.941533244467e+03 -9.245533737659e+03 3.029027798385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271954. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.90D+02 1.18D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 5.93D+02 7.29D+00. 126 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.21D+00 1.30D-01. 126 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 7.64D-04 2.07D-03. 85 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.20D-07 2.54D-05. 6 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 7.76D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.33D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 598 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.490 -0.255 220.082 -2.274 1.432 151.090 316.262 14.980 412.615 -10.224 24.371 302.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4778.600S 2017-05-28T08:13:46.000+02:00 -100.69834 -100.68280 -18.83634 -18.83411 -18.82441 -18.82162 -18.79656 -18.79273 -14.22715 -14.03071 -10.06698 -10.06434 -10.01356 -9.97720 -9.97533 -9.97028 -9.96625 -9.95327 -9.95033 -9.94642 -9.90745 -9.90567 -9.17688 -9.16143 -7.00239 -6.98913 -6.98904 -6.98700 -6.97375 -6.97345 -1.13222 -1.04567 -1.03800 -0.97928 -0.96681 -0.96265 -0.87616 -0.79947 -0.77893 -0.76439 -0.72672 -0.71792 -0.69034 -0.68132 -0.62608 -0.62144 -0.61616 -0.57764 -0.57667 -0.55009 -0.54569 -0.52066 -0.50949 -0.50361 -0.48619 -0.47026 -0.46220 -0.45594 -0.45340 -0.44948 -0.43461 -0.43362 -0.42816 -0.41833 -0.41013 -0.39638 -0.39513 -0.38955 -0.38485 -0.37324 -0.36941 -0.36736 -0.36312 -0.36012 -0.35942 -0.34635 -0.33880 -0.33537 -0.33424 -0.32847 -0.32678 -0.32174 -0.29159 -0.28619 -0.28323 -0.27694 -0.26759 -0.26635 -0.26386 -0.25971 -0.25297 -0.25194 -0.24757 -0.20149 -0.14392 -0.09617 -0.07996 -0.04437 -0.02058 0.01942 0.03150 0.03695 0.05037 0.06474 0.07250 0.07695 0.08482 0.08842 0.08987 0.09407 0.09981 0.11296 0.11856 0.12374 0.12576 0.13617 0.14082 0.14661 0.14854 0.15259 0.15670 0.15749 0.16387 0.16899 0.17220 0.17470 0.17596 0.17777 0.18295 0.18845 0.19084 0.20024 0.20424 0.21712 0.22763 0.23129 0.23846 0.24792 0.25392 0.25846 0.26072 0.26261 0.26400 0.27093 0.27863 0.28636 0.29022 0.29549 0.30041 0.31547 0.32833 0.33330 0.34067 0.35400 0.35638 0.36378 0.37378 0.38218 0.38854 0.39935 0.40689 0.41726 0.42433 0.43413 0.43926 0.44640 0.45779 0.46113 0.47236 0.49182 0.49773 0.50800 0.52589 0.52832 0.54080 0.55676 0.56168 0.58203 0.59239 0.61239 0.63324 0.64368 0.64846 0.67435 0.68634 0.69951 0.70476 0.70983 0.71783 0.73571 0.73688 0.74203 0.76275 0.78050 0.80294 0.80739 0.82761 0.83525 0.85268 0.85839 0.86756 0.87363 0.88709 0.89527 0.90822 0.91706 0.92122 0.93634 0.94410 0.95263 0.97196 0.98839 1.00770 1.02374 1.03590 1.05223 1.05440 1.05860 1.06049 1.06952 1.07427 1.07993 1.08899 1.10059 1.10901 1.12410 1.14872 1.16536 1.18099 1.19311 1.22755 1.25182 1.25974 1.27051 1.27142 1.32315 1.36036 1.43747 1.45408 1.50164 1.63774 1.66398 1.69238 1.72762 1.78740 1.79766 5.89768 5.91082 5.91160 5.91499 5.91833 5.93132 8.64813 8.69146 22.34890 22.45855 22.46744 22.47744 22.49147 22.50528 22.54788 22.59863 22.60553 22.61136 22.63207 22.66088 31.27743 31.49756 41.44902 41.48093 41.50621 41.52559 41.54536 41.55715 217.51889 217.57025 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 Cl Cl O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.070115 -0.073487 -0.272355 -0.241948 -0.198152 -0.217111 -0.163111 -0.190920 -0.111153 0.087935 0.089209 -0.487003 -0.283568 -0.308765 0.237353 0.261741 -0.603133 -0.608476 -0.221764 -0.223927 -0.675541 -0.668042 0.268122 0.250370 0.239570 0.219547 0.249895 0.233375 0.317302 0.256417 0.276230 0.289356 0.242821 0.237111 0.236672 0.239541 0.235994 0.236466 0.219889 0.240388 0.237073 0.216197 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 O O O O O O N N C C C C C C C C C C C C -0.070115 -0.073487 -0.272355 -0.241948 -0.198152 -0.217111 -0.163111 -0.190920 -0.111153 0.087935 0.089209 0.031489 0.175549 0.174505 0.237353 0.261741 -0.029414 -0.042891 0.258168 0.252285 0.016809 0.025615 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