Gaussian 09 GINC-KIMIK2132 CBGUSER 000094586 EM64L-G09RevD.01 21-Jun-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 325.17470959999974 0 1 AuxInfo=1/0/N:17,24,20,21,18,19,12,13,15,16,8,14,9,11,10,22,23,1,2,3,7,6,4,5/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:39FFFOOOO1CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5;s5;s9;s9;;s10s12;s10s13;s8;s11;s11;s14s18;s14s19;s6s7s8;s1s2s3s14;s6;s8;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5126.inp" -scrdir="/scratch/" chk=000094586.chk nprocshared=8 mem=31GB #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 000094586 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 19 19 19 16 16 16 16 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 19 19 20 21 24 24 24 23 23 23 8 9 10 11 22 24 22 17 22 25 12 13 15 16 18 19 15 26 16 27 20 21 23 28 29 30 31 32 20 33 21 34 35 36 37 38 39 1.3661 1.3661 1.365 1.4191 1.3716 1.3608 1.3849 1.3655 1.4313 1.2241 1.5187 1.5153 1.0982 1.3898 1.3896 1.3947 1.3949 1.3831 1.3831 1.3949 1.0862 1.395 1.0862 1.3948 1.395 1.4911 1.0869 1.0866 1.0945 1.0952 1.096 1.3949 1.0858 1.3948 1.0861 1.0865 1.0868 1.0941 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 22 4 4 4 17 17 22 4 4 12 5 5 15 5 5 18 9 9 15 9 9 16 20 20 21 10 10 12 10 10 13 8 8 8 30 30 31 11 11 20 11 11 21 14 14 18 14 14 19 6 6 7 1 1 1 2 2 3 6 6 6 37 37 38 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 11 24 17 22 25 22 25 25 12 13 13 15 16 16 18 19 19 15 26 26 16 27 27 21 23 23 12 28 28 13 29 29 30 31 32 31 32 32 20 33 33 21 34 34 18 35 35 19 36 36 7 8 8 2 3 14 3 14 14 37 38 39 38 39 39 116.8864 117.7086 115.5369 108.1085 108.6673 111.6628 111.4022 109.145 107.882 119.6284 119.6393 120.7323 119.9967 119.9979 120.0055 119.1076 119.185 121.7074 119.637 121.1186 119.2381 119.6372 120.5818 119.781 119.9988 120.0157 119.9855 119.9948 121.6119 118.3744 119.9932 120.3353 119.6714 111.7667 110.6082 110.8767 108.5148 108.0019 106.8992 119.1485 120.9221 119.9294 119.1512 122.2531 118.579 119.9978 121.0858 118.9165 119.9964 120.523 119.4799 125.7958 109.6759 124.5158 105.0935 105.5353 113.6386 105.5476 113.61 112.6354 110.2439 110.2357 108.108 110.7273 108.7325 108.7257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 11 11 10 10 24 24 22 22 22 4 4 4 22 22 22 25 25 25 4 4 17 17 25 25 4 4 13 13 4 4 12 12 5 5 16 16 5 5 15 15 5 5 19 19 5 5 18 18 9 9 26 26 9 9 27 27 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 33 33 11 11 34 34 4 4 4 4 4 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 8 8 8 9 9 10 10 11 11 22 22 24 24 24 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 21 17 22 25 12 13 15 16 18 19 7 8 37 38 39 30 31 32 30 31 32 30 31 32 6 7 6 7 6 7 15 26 15 26 16 27 16 27 12 28 12 28 13 29 13 29 20 33 20 33 21 34 21 34 10 28 10 28 10 29 10 29 18 35 18 35 19 36 19 36 1 2 3 1 2 3 14 35 14 35 14 36 14 36 120.364 -118.5899 0.287 60.0071 -120.0206 -44.9968 135.0043 134.9956 -44.9484 0.0085 -178.7438 61.2353 -61.3116 179.9684 -178.6607 -57.6329 60.7788 62.0076 -176.9646 -58.5529 -57.0163 64.0115 -177.5768 176.5587 -2.2131 -64.4425 116.7857 55.332 -123.4397 179.9844 0.8961 0.0124 -179.0759 -179.9792 0.0666 -0.0072 -179.9614 -179.9954 -1.6014 0.0034 178.3975 -179.9994 -0.035 0.0018 179.9661 -179.9479 0.0139 -0.0054 179.9564 179.9538 -1.554 0.0113 178.5035 -0.0104 -178.456 179.0951 0.6495 0.0001 -179.9645 179.9547 -0.0099 -0.0028 -179.999 -179.9551 0.0488 0.0088 -179.6774 179.9611 0.2749 -0.0076 120.0933 -119.9596 -179.9599 -59.859 60.0881 0.0011 179.9973 -179.9611 0.0351 -0.0129 179.6766 -178.5608 1.1287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 11753 LenP2D= 36858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.91D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00436 0.00511 0.00793 0.00996 0.01651 0.01861 0.02072 0.02094 0.02153 0.02155 0.02157 0.02158 0.02160 0.02165 0.02182 0.02186 0.02192 0.02200 0.02220 0.02234 0.02242 0.02269 0.02278 0.02378 0.02415 0.03219 0.04471 0.04735 0.05804 0.05850 0.06215 0.08309 0.10274 0.10381 0.10666 0.10737 0.14830 0.15456 0.15930 0.15972 0.15998 0.16000 0.16000 0.16004 0.16029 0.16034 0.16048 0.16083 0.16140 0.16142 0.17249 0.19652 0.21293 0.21977 0.22187 0.23001 0.23160 0.23414 0.24219 0.24461 0.24892 0.24975 0.24983 0.25003 0.25106 0.25270 0.25504 0.26989 0.29385 0.30270 0.31076 0.32857 0.33991 0.34148 0.34221 0.34276 0.34334 0.34349 0.34396 0.34562 0.35188 0.35193 0.35209 0.35231 0.35255 0.35297 0.35327 0.36011 0.39107 0.42014 0.42440 0.42497 0.43170 0.43352 0.45363 0.46290 0.46523 0.46651 0.46819 0.47493 0.48077 0.48256 0.48472 0.50380 0.51006 0.51586 0.51850 0.52667 0.53273 0.92755 RFO step: Lambda=-8.82505098D-08. 1 2 0.00119093 0.00000072 0.00000056 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.66987 2.69503 2.69741 2.78422 2.66136 2.70057 2.65586 2.64270 2.80983 2.35489 2.89626 2.91268 2.09072 2.67983 2.67720 2.66249 2.66717 2.67458 2.67966 2.67018 2.06679 2.65903 2.06667 2.67489 2.67660 2.82653 2.06902 2.06682 2.08655 2.08344 2.08332 2.65649 2.06603 2.65856 2.06588 2.06673 2.06901 2.08351 2.08378 2.07570 2.07123 2.09883 2.01884 1.84516 1.93239 1.92275 1.92196 1.94114 1.90036 2.17950 2.00275 2.10090 2.11560 2.05160 2.11179 2.01475 2.16050 2.10730 2.08394 2.12205 2.07705 2.09479 2.07233 2.11607 2.09470 2.11354 2.07495 2.09065 2.09615 2.09631 2.08416 2.08514 2.11386 1.92860 1.91236 1.91844 1.89857 1.90260 1.90294 2.08861 2.07545 2.11912 2.08006 2.10370 2.09938 2.09472 2.09385 2.09461 2.10096 2.09488 2.08733 2.16182 1.91642 2.20423 1.85479 1.85278 1.97751 1.82718 1.97024 1.96952 1.91943 1.92041 1.82982 1.90725 1.94364 1.94225 2.95141 -1.25058 0.85249 -0.00749 -3.13989 -1.08350 2.15557 2.91744 -0.26203 -0.01849 3.08473 1.06671 -1.03511 -3.12522 -3.12428 -1.03254 1.05827 1.07083 -3.12061 -1.02980 -1.03744 1.05430 -3.13807 2.29160 -0.88952 -1.95731 1.14475 0.17526 -3.00587 -3.12316 0.03704 0.00875 -3.11423 3.12003 -0.02212 -0.01282 3.12822 -3.05725 0.07130 -0.01649 3.11206 3.05677 -0.07634 0.01243 -3.12068 3.11040 -0.03065 0.00543 -3.13562 -3.10546 0.02556 -0.00367 3.12735 0.00577 -3.12278 3.12924 0.00068 0.00226 3.13523 -3.13876 -0.00579 -0.00487 3.13837 3.13609 -0.00386 0.00665 -3.12926 -3.13432 0.01296 0.02069 2.13012 -2.08556 -3.12154 -1.01210 1.05540 -0.00112 3.13882 3.13991 -0.00333 -0.00238 3.13355 -3.13343 0.00250 0.00003 -0.00002 0.00000 -0.00010 0.00004 0.00002 0.00004 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00005 0.00008 0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00008 -0.00015 0.00007 0.00007 -0.00004 -0.00009 0.00004 -0.00007 0.00006 0.00008 -0.00011 0.00010 0.00007 -0.00004 -0.00009 0.00008 -0.00067 -0.00067 -0.00076 -0.00060 -0.00053 0.00017 0.00045 -0.00043 -0.00060 0.00016 -0.00023 0.00329 0.00335 0.00316 0.00042 0.00039 0.00042 0.00017 0.00014 0.00017 0.00050 0.00047 0.00050 -0.00136 -0.00176 -0.00125 -0.00166 -0.00142 -0.00182 0.00022 0.00041 0.00015 0.00034 -0.00013 -0.00017 -0.00006 -0.00010 0.00017 0.00005 -0.00012 -0.00023 -0.00008 -0.00011 0.00020 0.00017 -0.00007 -0.00013 0.00010 0.00004 0.00011 0.00004 -0.00007 -0.00014 -0.00006 0.00006 -0.00024 -0.00012 -0.00011 -0.00008 -0.00007 -0.00004 0.00000 -0.00007 -0.00016 -0.00023 0.00002 0.00006 0.00018 0.00022 0.00138 0.00140 0.00141 0.00122 0.00124 0.00125 -0.00006 0.00001 -0.00001 0.00007 0.00001 -0.00003 0.00008 0.00004 2.67000 2.69499 2.69744 2.78407 2.66146 2.70059 2.65604 2.64262 2.80972 2.35496 2.89618 2.91273 2.09077 2.67990 2.67716 2.66256 2.66711 2.67449 2.67972 2.67010 2.06678 2.65909 2.06666 2.67485 2.67668 2.82656 2.06904 2.06682 2.08657 2.08345 2.08331 2.65654 2.06603 2.65850 2.06588 2.06673 2.06901 2.08352 2.08377 2.07571 2.07143 2.09890 2.01895 1.84518 1.93265 1.92278 1.92184 1.94119 1.90013 2.17957 2.00268 2.10089 2.11556 2.05164 2.11175 2.01469 2.16051 2.10736 2.08389 2.12208 2.07707 2.09483 2.07238 2.11598 2.09469 2.11359 2.07491 2.09072 2.09604 2.09635 2.08414 2.08521 2.11380 1.92865 1.91237 1.91841 1.89851 1.90260 1.90298 2.08857 2.07553 2.11909 2.08003 2.10365 2.09945 2.09474 2.09385 2.09460 2.10095 2.09481 2.08741 2.16167 1.91649 2.20430 1.85475 1.85270 1.97755 1.82711 1.97030 1.96960 1.91932 1.92051 1.82989 1.90721 1.94355 1.94233 2.95074 -1.25125 0.85173 -0.00809 -3.14042 -1.08333 2.15602 2.91701 -0.26263 -0.01834 3.08450 1.07000 -1.03176 -3.12206 -3.12386 -1.03216 1.05869 1.07101 -3.12048 -1.02963 -1.03693 1.05477 -3.13757 2.29024 -0.89129 -1.95857 1.14309 0.17384 -3.00769 -3.12294 0.03745 0.00890 -3.11389 3.11990 -0.02229 -0.01288 3.12811 -3.05708 0.07136 -0.01661 3.11183 3.05669 -0.07645 0.01263 -3.12051 3.11033 -0.03078 0.00553 -3.13558 -3.10535 0.02560 -0.00374 3.12722 0.00572 -3.12272 3.12899 0.00056 0.00215 3.13515 -3.13883 -0.00583 -0.00486 3.13830 3.13593 -0.00409 0.00667 -3.12920 -3.13414 0.01318 0.02207 2.13152 -2.08416 -3.12032 -1.01086 1.05665 -0.00119 3.13883 3.13991 -0.00326 -0.00237 3.13352 -3.13335 0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000014 0.006245 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.422485e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 19 19 20 21 24 24 24 23 23 23 8 9 10 11 22 24 22 17 22 25 12 13 15 16 18 19 15 26 16 27 20 21 23 28 29 30 31 32 20 33 21 34 35 36 37 38 39 1.4128 1.4262 1.4274 1.4733 1.4083 1.4291 1.4054 1.3985 1.4869 1.2462 1.5326 1.5413 1.1064 1.4181 1.4167 1.4089 1.4114 1.4153 1.418 1.413 1.0937 1.4071 1.0936 1.4155 1.4164 1.4957 1.0949 1.0937 1.1042 1.1025 1.1024 1.4058 1.0933 1.4068 1.0932 1.0937 1.0949 1.1025 1.1027 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 22 4 4 4 17 17 22 4 4 12 5 5 15 5 5 18 9 9 15 9 9 16 20 20 21 10 10 12 10 10 13 8 8 8 30 30 31 11 11 20 11 11 21 14 14 18 14 14 19 6 6 7 1 1 1 2 2 3 6 6 6 37 37 38 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 11 24 17 22 25 22 25 25 12 13 13 15 16 16 18 19 19 15 26 26 16 27 27 21 23 23 12 28 28 13 29 29 30 31 32 31 32 32 20 33 33 21 34 34 18 35 35 19 36 36 7 8 8 2 3 14 3 14 14 37 38 39 38 39 39 118.6729 120.2544 115.671 105.7199 110.7178 110.1652 110.1205 111.2191 108.8825 124.876 114.7493 120.3726 121.2148 117.5478 120.9965 115.4369 123.7877 120.7395 119.4008 121.5847 119.0061 120.0225 118.7357 121.2418 120.0173 121.0971 118.8856 119.7855 120.1007 120.1097 119.4136 119.4695 121.1151 110.5008 109.5699 109.9184 108.7802 109.0111 109.0305 119.6686 118.9146 121.4168 119.1785 120.5333 120.2854 120.0186 119.969 120.0123 120.3761 120.0279 119.5952 123.8629 109.803 126.2932 106.2715 106.1567 113.3028 104.6898 112.8865 112.8453 109.9754 110.0313 104.8412 109.2774 111.3625 111.2829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 11 11 10 10 24 24 22 22 22 4 4 4 22 22 22 25 25 25 4 4 17 17 25 25 4 4 13 13 4 4 12 12 5 5 16 16 5 5 15 15 5 5 19 19 5 5 18 18 9 9 26 26 9 9 27 27 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 33 33 11 11 34 4 4 4 4 4 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 8 8 8 9 9 10 10 11 11 22 22 24 24 24 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 17 22 25 12 13 15 16 18 19 7 8 37 38 39 30 31 32 30 31 32 30 31 32 6 7 6 7 6 7 15 26 15 26 16 27 16 27 12 28 12 28 13 29 13 29 20 33 20 33 21 34 21 34 10 28 10 28 10 29 10 29 18 35 18 35 19 36 19 36 1 2 3 1 2 3 14 35 14 35 14 36 14 169.1032 -71.6532 48.8439 -0.4294 -179.9024 -62.0797 123.5053 167.1567 -15.0134 -1.0596 176.7419 61.1179 -59.3075 -179.0621 -179.0081 -59.1604 60.6345 61.3543 -178.798 -59.003 -59.4407 60.407 -179.7981 131.2993 -50.9658 -112.1458 65.5891 10.0415 -172.2236 -178.944 2.1225 0.5013 -178.4322 178.7644 -1.2674 -0.7345 179.2337 -175.1676 4.0853 -0.945 178.308 175.1403 -4.3741 0.7124 -178.802 178.2127 -1.7563 0.3111 -179.6579 -177.93 1.4643 -0.2102 179.1842 0.3308 -178.9221 179.292 0.0391 0.1295 179.6357 -179.8379 -0.3317 -0.2787 179.8156 179.6847 -0.2209 0.3808 -179.2933 -179.5835 0.7424 1.1852 122.047 -119.494 -178.8509 -57.9891 60.4699 -0.0644 179.8412 179.9039 -0.1905 -0.1362 179.5392 -179.5321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.17470959999974 AuxInfo=1/0/N:17,24,20,21,18,19,12,13,15,16,8,14,9,11,10,22,23,1,2,3,7,6,4,5/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:39FFFOOOO1CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5;s5;s9;s9;;s10s12;s10s13;s8;s11;s11;s14s18;s14s19;s6s7s8;s1s2s3s14;s6;s8;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168933 0.000000 2.174493 2.174627 0.000000 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0.10836 0.12197 0.21704 1.17432 0.81408 0.75114 0.52594 0.91707 0.90007 0.82677 0.03982 0.20383 0.19531 1.17420 0.81425 0.72809 0.68940 0.91467 0.94295 0.87719 0.19101 0.22038 0.15331 1.17430 0.81406 0.75069 0.52893 0.88282 0.88804 0.88336 0.07152 0.18471 0.18591 1.17428 0.81401 0.75154 0.51123 0.90676 0.87200 0.87972 0.16468 0.10748 0.17533 1.17436 0.81402 0.75348 0.56132 0.89873 0.85624 0.87518 0.17614 0.09719 0.15712 1.17435 0.81399 0.75393 0.54033 0.87012 0.87918 0.88149 0.05100 0.19256 0.15843 1.17456 0.81391 0.80812 0.20982 0.77677 0.81972 0.87898 0.15343 0.06755 0.07776 1.17470 0.81376 0.82302 0.26038 0.82044 0.82621 0.71022 0.10393 0.10374 0.10255 1.17427 0.81435 0.75117 0.65866 0.92896 0.85810 0.88151 0.16791 0.14593 0.13934 0.51500 0.24786 0.51669 0.22818 0.51482 0.22527 0.51660 0.21678 0.51521 0.22229 0.51007 0.25380 0.51214 0.25447 0.51080 0.25209 0.51361 0.21270 0.51454 0.20581 0.51491 0.21334 0.51643 0.22118 0.51409 0.24471 0.51381 0.24202 0.51576 0.24599 2.6720 1.2040 1.7619 3.4195 -153.7323 -133.4417 -134.6848 25.2485 15.9595 -4.9010 -13.1127 7.1779 5.9348 25.2485 15.9595 -4.9010 118.8044 14.9188 -1.3802 68.2220 26.8540 15.9156 -35.0902 -5.8360 -3.6387 -32.0514 -13669.6462 -2391.1279 -770.2420 812.5558 364.6799 134.9849 -71.7625 16.0111 26.7988 -2416.7342 -2380.1768 -526.6794 -71.1360 -56.0855 -24.9234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17470959999974 AuxInfo=1/0/N:17,24,20,21,18,19,12,13,15,16,8,14,9,11,10,22,23,1,2,3,7,6,4,5/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:39FFFOOOO1CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5;s5;s9;s9;;s10s12;s10s13;s8;s11;s11;s14s18;s14s19;s6s7s8;s1s2s3s14;s6;s8;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271369 0.000000 2.270669 2.259169 0.000000 11.267519 10.565756 10.381388 0.000000 6.400214 6.402375 6.408621 5.637918 0.000000 11.896080 11.581392 10.693319 3.529393 7.003290 0.000000 12.882609 12.591713 11.998374 3.000898 7.142131 2.334666 0.000000 11.842465 11.166791 10.731992 1.473344 6.558688 2.406628 2.490462 0.000000 9.952670 9.364896 9.186483 1.408330 4.235080 3.866067 3.642498 2.478971 0.000000 7.476031 7.204306 7.130098 4.213386 1.429079 5.791062 5.879531 5.150683 2.809095 0.000000 5.053542 5.034255 5.028138 6.530816 1.405422 7.688279 8.163531 7.328716 5.142553 2.457918 0.000000 9.087743 8.664765 8.201044 2.505671 3.757046 3.439599 3.933391 2.928998 1.418107 2.441213 4.475824 0.000000 9.695292 9.085689 9.210500 2.379297 3.720085 5.232923 4.661313 3.740025 1.416714 2.433653 4.764485 2.459622 0.000000 2.430077 2.435226 2.435683 8.848328 4.216851 9.679283 10.579979 9.462040 7.542285 5.142139 2.814459 6.727306 7.304951 0.000000 7.805338 7.557821 7.102793 3.768767 2.472711 4.605275 5.116617 4.340660 2.444373 1.408929 3.126910 1.412996 2.828123 5.475259 0.000000 8.508631 8.039298 8.249072 3.685324 2.428996 6.060497 5.694748 4.921737 2.445775 1.411406 3.535645 2.837813 1.407098 6.175085 2.454653 0.000000 13.193473 12.369682 12.031842 2.396518 7.927916 3.419530 3.124043 1.532633 3.722792 6.501638 8.705915 4.409324 4.753249 10.798294 5.808503 6.070267 0.000000 4.192836 4.725533 4.709908 7.866559 2.384761 8.828801 9.300256 8.650691 6.464434 3.702057 1.415325 5.752407 6.038666 2.443502 4.355643 4.735054 10.058098 0.000000 4.879536 4.329552 4.339163 6.418466 2.490496 7.586925 8.331105 7.103379 5.128363 2.931558 1.418017 4.426383 4.922916 2.449625 3.272435 3.922353 8.411914 2.462837 0.000000 2.787160 3.552742 3.536023 8.924985 3.684009 9.756282 10.444510 9.627643 7.547732 4.886649 2.439039 6.757536 7.194449 1.415490 5.389042 5.933564 11.023161 1.405752 2.835954 0.000000 3.733749 3.002466 3.022537 7.684231 3.750566 8.653913 9.595689 8.271262 6.444656 4.332844 2.436223 5.675843 6.290086 1.416397 4.560988 5.308705 9.551406 2.827351 1.406847 2.452699 0.000000 12.197055 11.792415 11.151431 2.480555 6.780760 1.398457 1.246154 1.541323 3.121408 5.464122 7.645502 3.218644 4.384176 9.882898 4.526045 5.415429 2.519895 8.849680 7.627357 9.893080 8.821573 0.000000 1.412834 1.426150 1.427408 10.168948 5.712566 10.871389 11.924192 10.708615 8.905240 6.607598 4.309983 8.056737 8.715339 1.495738 6.858046 7.623744 12.013685 3.820921 3.806801 2.535325 2.508028 11.164942 0.000000 12.495584 12.418539 11.355843 4.795586 7.688352 1.486898 2.754020 3.789139 5.021056 6.617683 8.404247 4.478295 6.296121 10.393475 5.425032 6.999246 4.666804 9.401589 8.460810 10.345728 9.503284 2.442973 11.577718 0.000000 11.238901 10.501036 9.974565 2.125706 6.426312 2.397160 3.337949 1.106361 2.705469 5.062910 7.002510 2.742683 4.045893 8.893356 4.093584 5.056439 2.190988 8.334661 6.603610 9.189300 7.660825 2.168745 10.057374 3.883648 0.000000 9.519036 9.128690 8.433286 2.805424 4.633889 2.558628 3.640522 2.638613 2.198155 3.425763 5.208075 1.093699 3.459476 7.223265 2.165979 3.931238 4.149794 6.428338 5.046032 7.335414 6.165166 2.718886 8.467228 3.626300 2.232224 0.000000 10.556275 9.849731 10.132696 2.552358 4.609695 5.812975 4.902514 4.024146 2.166308 3.435184 5.670867 3.440328 1.093633 8.182408 3.921475 2.184538 4.723975 6.909947 5.823561 8.068769 7.163238 4.772240 9.577764 6.896712 4.506973 4.352892 0.000000 7.242236 7.189937 6.445850 4.674876 2.713705 4.811807 5.671924 5.009186 3.439558 2.175118 3.008449 2.178877 3.922808 5.026384 1.094879 3.443928 6.516022 4.054394 3.133199 4.951475 4.232562 5.029166 6.341023 5.456003 4.616746 2.492604 5.016141 0.000000 8.514151 8.045814 8.510627 4.561782 2.630659 7.117185 6.582339 5.888179 3.444841 2.169594 3.709756 3.931309 2.183274 6.284779 3.438128 1.093715 6.931703 4.733696 4.238798 5.937207 5.550341 6.403416 7.719533 8.026257 6.076811 5.024549 2.539504 4.335948 0.000000 13.766507 12.957729 12.475439 3.374853 8.722827 3.327863 3.444675 2.180242 4.605149 7.312173 9.434086 5.061710 5.747565 11.409337 6.470285 7.015646 1.104156 10.771376 9.083207 11.685187 10.157107 2.780166 12.571302 4.455945 2.535739 4.585031 5.796174 7.050621 7.925537 0.000000 13.106888 12.107589 11.921694 2.622042 8.034367 4.304142 4.135204 2.167134 3.902501 6.614691 8.731136 4.704757 4.767680 10.706623 6.040539 6.085863 1.102508 10.122601 8.313961 11.027518 9.401758 3.477815 11.876562 5.645828 2.526955 4.574669 4.633946 6.801224 6.878186 1.794018 0.000000 13.825670 13.064888 12.793503 2.639713 8.239707 3.906160 2.891411 2.171546 4.024151 6.823032 9.152474 4.894750 4.869077 11.414395 6.262630 6.240078 1.102445 10.476816 8.997438 11.530931 10.211331 2.751315 12.691423 4.953131 3.099328 4.761121 4.661701 7.042394 7.015341 1.796553 1.795427 0.000000 4.846918 5.649212 5.628560 8.173905 2.566870 9.110573 9.387283 9.007550 6.767619 3.976421 2.166741 6.116366 6.260076 3.444188 4.724618 4.918469 10.427864 1.093297 3.443284 2.184878 3.920342 9.073660 4.716804 9.566846 8.803373 6.825022 7.087786 4.469744 4.813179 11.167398 10.565973 10.750598 0.000000 5.856816 5.039457 5.060239 5.537820 2.764413 6.887033 7.645085 6.205091 4.332711 2.643337 2.186555 3.723184 4.229623 3.441484 2.820726 3.464708 7.450915 3.453995 1.093218 3.929130 2.173841 6.871579 4.680840 7.893968 5.674856 4.344857 5.112379 2.912750 3.942485 8.124882 7.293511 8.075417 4.343826 0.000000 2.419318 3.810697 3.784846 9.940909 4.554007 10.678356 11.346601 10.644695 8.551444 5.839572 3.432018 7.748788 8.167688 2.178612 6.358795 6.869136 12.058778 2.170310 3.929612 1.093668 3.443340 10.840803 2.754594 11.182407 10.223045 8.310340 9.026365 5.873975 6.800900 12.716646 12.090153 12.544456 2.522722 5.022787 0.000000 4.098908 2.848564 2.895074 7.893796 4.649863 8.839321 9.932431 8.385496 6.766511 5.005949 3.429331 6.019899 6.714976 2.181058 5.085323 5.892794 9.579943 3.922193 2.167811 3.444700 1.094874 9.057520 2.711108 9.772776 7.674898 6.411598 7.550443 4.779571 6.192765 10.129247 9.344556 10.321699 5.015168 2.498904 4.347808 0.000000 12.121857 12.197848 11.156028 4.878957 7.142486 2.132261 2.743959 4.165044 4.887813 6.172261 7.942364 4.304218 6.026402 10.053764 5.068647 6.593513 5.204032 8.851675 8.175084 9.864222 9.265155 2.738332 11.291019 1.102543 4.367505 3.620624 6.666189 5.081266 7.571711 5.188007 6.178614 5.365631 8.908379 7.711784 10.649051 9.653330 0.000000 13.580321 13.471527 12.443566 5.204620 8.611890 2.133074 2.733027 4.122707 5.661273 7.493805 9.397587 5.331153 6.907331 11.454789 6.369577 7.734851 4.674720 10.413760 9.467540 11.394644 10.541365 2.726149 12.654119 1.102686 4.393202 4.536677 7.375199 6.487832 8.731582 4.328380 5.727802 4.802292 10.546537 8.861934 12.234819 10.799027 1.798407 0.000000 12.335775 12.301092 11.072430 5.545049 8.024940 2.062537 3.817141 4.465886 5.667782 7.037024 8.583959 4.914739 6.983639 10.333572 5.740125 7.584659 5.357976 9.528512 8.553271 10.358087 9.473322 3.320905 11.423560 1.098415 4.307747 3.940032 7.671482 5.579925 8.639723 5.027279 6.262266 5.792932 9.752776 8.026001 11.170754 9.684968 1.817804 1.817059 0.000000 0.5214879 0.0710577 0.0688166 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= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 11565 LenP2D= 36204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.00D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1255.30841318926 -1255.31819415439 -0.009780965128 -1255.58975644747 -0.271562293079 -1255.27076553411 0.318990913360 -1255.68863612489 -0.417870590778 -1255.71755464786 -0.028918522978 -1255.71952331443 -0.001968666565 -1255.71963410536 -0.000110790933 -1255.71964308421 -0.000008978845 -1255.71981403522 -0.000170951013 -1255.71981287776 0.000001157460 -1255.71981477234 -0.000001894575 -1255.71981485415 -0.000000081819 -1255.71981490935 -0.000000055194 -1255.71981492031 -0.000000010964 -1255.71981492087 -0.000000000562 -1255.71981492089 -0.000000000015 -1255.71981492088 0.000000000012 -1255.71981492 18 1.251800444086e+03 -6.869471056212e+03 2.400239933663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441633. IVT= 241108 IEndB= 241108 NGot= 4160749568 MDV= 3491259056 LenX= 3491259056 LenY= 3491185715 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05124404e+00 4.73673465e-01 6.93173884e-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 9 9 9 8 8 8 8 6 6 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 -0.027124105 -0.007090266 -0.032568278 -0.017375757 -0.004938940 0.043300605 0.022417616 0.042808341 -0.002184014 0.019968202 -0.021800191 -0.001181390 -0.029056209 -0.031295927 -0.007940327 -0.006711414 0.005142075 0.020979064 0.012722362 -0.003563886 -0.033183930 0.005686711 0.014735597 0.010543828 -0.001812641 0.002298182 -0.001630169 0.024981477 0.008613417 0.004773504 0.009483868 -0.007232539 -0.002485833 -0.011336680 0.008747030 -0.008631231 0.002415397 -0.012790071 0.005665157 -0.009571941 0.004196851 -0.003659842 0.003500268 0.011808994 -0.009523223 -0.002749210 -0.012449034 0.004531009 0.008307615 0.000294935 0.010207422 -0.012380805 -0.005939857 -0.013647013 -0.001624054 0.017944884 0.020361788 -0.006705925 -0.004553556 -0.007683344 0.004724268 0.004545986 0.010188974 -0.013102251 -0.009713246 0.016467196 0.016096879 -0.020930789 -0.006363706 0.011180751 0.019326383 -0.010781192 -0.006943414 0.002673886 0.001032973 0.004040629 0.003693931 -0.003074981 0.005158854 -0.001309899 0.002206252 -0.005958549 0.001238579 -0.001900911 -0.004045788 -0.003843476 0.001831605 0.000303776 0.005710099 0.001778748 -0.004702994 -0.002688798 0.002820863 0.004247542 -0.002327829 -0.002897868 0.002281091 -0.004341811 -0.002956705 0.005564322 -0.002348640 0.000780040 -0.004331240 0.001812907 -0.002199072 -0.000235291 0.003739484 0.004251007 -0.000413859 -0.000567839 -0.007593615 0.004775059 -0.001992401 -0.005446047 -0.001674562 0.002387435 0.005812654 0.043300605 0.012142768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1255.75562526907 -1255.75566128780 -0.000036018732 -1255.75565997048 0.000001317320 -1255.75566165279 -0.000001682312 -1255.75566166360 -0.000000010805 -1255.75566168905 -0.000000025454 -1255.75566169050 -0.000000001452 -1255.75566169057 -0.000000000060 -1255.75566169058 -0.000000000019 -1255.75566169 9 1.250003898314e+03 -6.787001764316e+03 2.360258957324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441633. IVT= 241108 IEndB= 241108 NGot= 4160749568 MDV= 3491259056 LenX= 3491259056 LenY= 3491185715 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= 36585 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.303298 -24.294371 -24.293974 -18.830358 -18.818497 -18.808875 -18.782315 -10.147453 -10.046152 -9.993116 -9.991961 -9.981074 -9.977624 -9.966962 -9.944128 -9.938221 -9.936484 -9.930041 -9.929136 -9.927179 -9.926279 -9.926098 -9.922266 -9.909653 -1.180996 -1.108297 -1.098958 -1.029891 -0.999845 -0.984894 -0.952113 -0.811299 -0.795695 -0.744070 -0.729426 -0.706612 -0.700388 -0.687194 -0.672484 -0.635322 -0.607096 -0.589378 -0.580695 -0.573119 -0.550505 -0.523609 -0.516096 -0.512893 -0.507557 -0.506013 -0.491315 -0.482535 -0.455237 -0.444197 -0.440934 -0.425147 -0.422637 -0.416782 -0.407299 -0.402511 -0.401015 -0.398740 -0.392469 -0.384868 -0.384447 -0.381357 -0.376331 -0.368162 -0.360576 -0.359243 -0.353703 -0.351923 -0.348646 -0.344199 -0.337584 -0.336961 -0.335458 -0.327639 -0.320183 -0.308296 -0.298123 -0.287341 -0.278423 -0.254188 -0.248575 -0.246040 -0.228541 -0.202874 -0.075479 -0.071255 -0.065132 -0.053606 -0.041644 0.019718 0.034414 0.044517 0.045365 0.052147 0.053246 0.074069 0.081809 0.084813 0.091492 0.100922 0.106669 0.111357 0.123088 0.131056 0.134253 0.136582 0.138531 0.139547 0.147962 0.153579 0.155870 0.158098 0.164046 0.166716 0.172304 0.175002 0.182925 0.194507 0.197936 0.209274 0.216291 0.219750 0.230395 0.237968 0.240434 0.246820 0.252376 0.256809 0.267887 0.270232 0.277243 0.281476 0.291988 0.295946 0.298522 0.302528 0.307610 0.313687 0.322573 0.327746 0.331765 0.336597 0.342516 0.347041 0.354719 0.360067 0.364397 0.368965 0.379701 0.384766 0.387536 0.393698 0.394506 0.397539 0.400934 0.405566 0.409086 0.417261 0.420698 0.423705 0.439342 0.446764 0.456429 0.461530 0.475471 0.485126 0.491892 0.504724 0.511414 0.515656 0.539184 0.575289 0.583571 0.598494 0.608082 0.612022 0.626388 0.637127 0.642617 0.647398 0.661354 0.670259 0.712419 0.713117 0.726648 0.751936 0.755628 0.771505 0.773361 0.795466 0.802466 0.805599 0.822503 0.838492 0.859176 0.864349 0.875582 0.879832 0.881957 0.900957 0.912732 0.925535 0.928666 0.931566 0.957422 0.963425 0.972541 0.989217 0.993823 1.007934 1.018073 1.024904 1.027908 1.034620 1.045318 1.058638 1.062398 1.085021 1.088600 1.090198 1.098481 1.111406 1.142264 1.158486 1.178571 1.199033 1.203458 1.235322 1.253034 1.284164 1.317823 1.350146 1.394019 1.452117 1.470869 1.662139 1.718761 1.763982 1.781177 1.838337 1.863410 2.192703 22.209309 22.277636 22.391555 22.400681 22.486237 22.498910 22.513601 22.543473 22.551719 22.559449 22.604573 22.610953 22.616776 22.676147 22.701991 22.752404 22.758802 41.483601 41.530661 41.553359 41.572377 52.900879 52.940023 53.067373 37.166653 37.167096 37.167155 29.116050 29.115427 29.115708 29.116715 15.965106 15.956214 15.957141 15.958587 15.956854 15.956521 15.958474 15.953514 15.954709 15.954917 15.954241 15.954310 15.954170 15.954391 15.954814 15.954539 15.955587 3.301159 3.868122 3.886871 2.482036 2.549259 2.532989 2.835449 1.567012 1.587341 1.664094 1.826727 1.626228 1.621783 1.814738 1.703001 2.312127 1.573069 1.764285 1.725485 1.700649 1.851620 1.703656 1.303330 2.208560 2.703056 2.103875 1.794489 1.315344 1.433415 1.508835 1.436298 1.819702 1.381475 1.439180 1.545197 1.599199 1.369898 1.278897 1.398724 2.522295 2.459219 2.670571 1.616513 1.426172 1.491722 1.901238 2.653588 2.901162 1.702874 1.490850 1.793985 3.324430 2.624106 1.790119 1.815268 1.851194 2.108857 1.873818 2.296097 1.160914 1.786689 1.713499 1.803154 1.867550 2.224996 1.855686 1.452642 1.484720 1.763070 2.079937 3.183139 2.697717 3.071381 2.384775 2.430040 1.539138 1.708952 1.685861 1.435829 1.559035 1.370701 2.393195 1.699397 1.395067 1.469255 1.379409 1.531578 1.565180 1.223787 1.201408 1.492428 1.579427 1.239124 1.655115 1.802860 1.572418 1.633113 0.929094 1.098396 1.629328 1.612364 1.193807 1.525250 2.123358 1.740764 1.676987 1.627793 1.544726 1.571198 1.367541 1.789280 1.652946 1.632721 1.717672 1.816207 1.576215 1.473430 1.494150 1.518801 1.832086 1.755674 1.680067 1.870576 1.904914 1.765261 1.740465 1.746180 1.875190 2.255118 1.806197 1.740377 1.715770 1.985416 1.843683 2.095345 1.904735 1.877396 1.705628 1.978427 2.092601 1.735093 1.965893 2.209045 2.024818 2.101189 2.675128 2.062443 1.984221 2.188141 2.202831 1.995657 2.212716 2.700480 3.341756 2.437207 2.915578 2.318601 2.496092 2.200202 2.025120 2.357581 2.261304 2.577777 2.443428 2.452104 2.454626 2.542692 2.733334 3.232185 3.056060 2.674874 2.802410 2.884658 2.763389 2.842175 2.764025 3.232055 2.741787 2.926216 2.838383 2.825506 2.883738 2.986935 2.964023 3.435876 2.973734 2.920370 2.871375 3.011050 2.987847 2.983589 2.938058 2.706103 2.773425 2.999521 3.074764 2.748679 2.666447 3.386271 2.622622 2.735381 3.170332 2.810534 3.174273 2.927241 2.769010 2.904260 2.886400 2.905186 2.778567 2.982982 2.929178 2.892907 2.952334 2.995164 5.095967 5.378069 6.291008 5.454377 5.476012 6.335942 6.460099 57.406249 57.406739 57.406270 57.396602 57.391835 57.405782 57.404448 57.398417 57.407950 57.407622 57.393238 57.392392 57.383471 57.396523 57.399804 57.383458 57.383207 105.848644 105.840773 105.841154 105.838902 135.443596 135.437394 135.432009 1.250003898314D+03 PT7216.300S 2017-06-21T06:13:14.000+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 F F F O O O O C C 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 -0.153187 -0.148574 -0.149407 -0.262511 -0.271395 -0.241341 -0.190484 -0.100782 0.363768 0.305888 0.349478 -0.365904 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13102 0.86124 1.03048 0.90948 1.24116 1.40531 1.26576 0.40037 0.49993 0.42257 1.13104 0.86124 1.03036 0.91459 1.36731 1.37497 1.16380 0.47821 0.48187 0.36746 1.13104 0.86125 1.03031 0.91471 1.41486 1.09258 1.39837 0.50451 0.32631 0.49803 1.13235 0.85930 0.94578 0.91993 1.06161 1.10168 1.26036 0.26359 0.29034 0.43181 1.13227 0.85940 0.93981 0.91101 0.97428 1.24556 1.22851 0.17809 0.41494 0.41440 1.13243 0.85926 0.95315 0.89315 1.22860 1.06800 1.11162 0.45534 0.24854 0.32892 1.13255 0.85911 0.98118 0.84876 1.01921 1.19426 1.15708 0.31514 0.37034 0.32389 1.17442 0.81401 0.74542 0.58504 0.89267 0.77697 0.88636 0.07528 0.06939 0.07508 1.17445 0.81404 0.77647 0.30431 0.76849 0.95483 0.81056 0.01390 -0.13678 0.14588 1.17441 0.81403 0.76823 0.34107 0.76768 0.94885 0.82600 0.02195 -0.08997 0.11314 1.17450 0.81401 0.78044 0.31184 0.79972 0.80220 0.91732 -0.04343 0.13577 -0.03210 1.17431 0.81413 0.74682 0.53370 0.89257 0.92733 0.81902 0.06087 0.13989 0.22324 1.17434 0.81411 0.75006 0.55645 0.89540 0.91712 0.81446 0.09482 0.12689 0.21901 1.17425 0.81412 0.75195 0.39693 0.86789 0.86148 0.91444 -0.08081 0.12308 -0.11948 1.17435 0.81405 0.74855 0.55344 0.89278 0.92025 0.81201 0.09420 0.12005 0.24307 1.17437 0.81409 0.75274 0.54786 0.89340 0.93233 0.79488 0.08536 0.15960 0.19459 1.17421 0.81428 0.72560 0.71248 0.88438 0.93652 0.90164 0.15728 0.21514 0.19420 1.17433 0.81410 0.74927 0.55046 0.89346 0.83006 0.90831 0.03785 0.21819 0.18501 1.17432 0.81411 0.74983 0.51982 0.92999 0.82332 0.88387 0.11764 0.19634 0.12262 1.17440 0.81405 0.75409 0.56472 0.93123 0.78864 0.88915 0.13701 0.17482 0.11805 1.17439 0.81401 0.75434 0.55851 0.89518 0.80175 0.91028 0.02161 0.21571 0.16089 1.17467 0.81390 0.80844 0.25685 0.76666 0.78333 0.88074 0.14296 0.06804 0.06368 1.17490 0.81369 0.81606 0.35813 0.85038 0.73136 0.69670 0.10785 0.09173 0.10329 1.17437 0.81433 0.75211 0.67711 0.95130 0.92581 0.75125 0.18361 0.18418 0.09108 0.51263 0.24505 0.51277 0.21521 0.51049 0.23030 0.51202 0.22493 0.51096 0.22741 0.50739 0.27267 0.50738 0.24967 0.50573 0.24053 0.51025 0.22437 0.51092 0.21603 0.51147 0.22170 0.51221 0.22982 0.50899 0.24101 0.50931 0.24384 0.51257 0.24978 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 F F F O O O O C C 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 -0.167341 -0.170850 -0.171961 -0.266767 -0.298280 -0.279015 -0.201528 -0.094646 0.373843 0.314612 0.339718 -0.331874 -0.362657 0.296136 -0.372751 -0.349229 -0.715729 -0.361046 -0.331855 -0.346166 -0.306678 0.240737 0.255895 -0.505162 0.242322 0.272016 0.259215 0.263050 0.261626 0.219942 0.242958 0.253732 0.265383 0.273056 0.266827 0.257969 0.250000 0.246846 0.237655 0.00000 1.94197798e+00 6.93406847e-01 4.57788751e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9360 1.7625 0.1164 5.2425 -164.2837 -132.2924 -131.6803 25.1865 12.3100 -4.2988 -21.5316 10.4598 11.0719 25.1865 12.3100 -4.2988 229.0356 -10.8126 -32.4893 48.0798 40.8481 -23.7893 5.3943 13.2322 -21.5585 -30.3951 -16875.2498 -1449.2111 -1023.3747 864.6383 247.9659 53.6003 -53.3979 -220.5327 29.6630 -2747.5528 -2574.1677 -420.9194 -98.9428 -154.8297 62.3481 0 -1255.7556617 6.567E-9 2.49E-5 -16.0082301,7.7765723,8.2316578,18.7255426,9.1521584,-3.1960347 C01 [X(C17H15F3O4)] 1.941978 0.6934068 0.0457789 @ -0.000028310 -0.000007777 -0.000020936 0.000007557 0.000014686 -0.000017629 -0.000009404 0.000000538 -0.000007947 0.000060993 0.000084567 0.000058596 0.000006326 -0.000031226 -0.000011130 -0.000042657 0.000021175 -0.000063361 0.000007187 0.000019727 -0.000009465 -0.000069566 -0.000116830 -0.000015347 -0.000030560 -0.000016704 -0.000022754 0.000021330 -0.000006883 0.000015426 -0.000051376 0.000029655 -0.000007994 -0.000014144 0.000019774 -0.000006531 0.000039488 0.000021501 0.000015086 -0.000027899 -0.000013232 -0.000019587 0.000024017 0.000000178 0.000010633 -0.000026430 0.000001175 -0.000025021 0.000008726 0.000006172 -0.000025089 0.000037602 -0.000016736 0.000002977 -0.000006438 0.000011264 0.000011567 0.000000146 0.000017069 0.000003836 0.000034764 -0.000015883 0.000010444 0.000048767 -0.000032835 0.000038293 0.000029712 -0.000002721 0.000045211 0.000028852 -0.000000205 0.000047353 -0.000002179 0.000017189 -0.000002999 -0.000011576 -0.000000227 -0.000001001 -0.000007447 -0.000002556 0.000000813 -0.000004486 -0.000001570 -0.000004199 0.000008273 -0.000001985 0.000005764 0.000001313 0.000003620 0.000009949 0.000002075 0.000004789 0.000002668 -0.000000239 0.000000545 -0.000001620 -0.000004582 -0.000000687 0.000000219 -0.000004954 -0.000003640 0.000001889 0.000000604 -0.000005947 0.000000605 -0.000008396 0.000001220 -0.000001087 -0.000017789 0.000006367 -0.000002574 -0.000003481 -0.000010504 -0.000012191 0.000004182 0.000006937 -0.000002869 325.17470959999974 AuxInfo=1/0/N:17,24,20,21,18,19,12,13,15,16,8,14,9,11,10,22,23,1,2,3,7,6,4,5/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:39FFFOOOO1CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5;s5;s9;s9;;s10s12;s10s13;s8;s11;s11;s14s18;s14s19;s6s7s8;s1s2s3s14;s6;s8;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000094586 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H15F3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.17470959999974 0 1 AuxInfo=1/0/N:17,24,20,21,18,19,12,13,15,16,8,14,9,11,10,22,23,1,2,3,7,6,4,5/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:39FFFOOOO1CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5;s5;s9;s9;;s10s12;s10s13;s8;s11;s11;s14s18;s14s19;s6s7s8;s1s2s3s14;s6;s8;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17845.inp" -scrdir="/scratch/" chk=000094586-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 000094586 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 19 19 19 16 16 16 16 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000035 0.137897 0.027287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.317781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1920.9832805635 270 636 270 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 325.17470959999974 AuxInfo=1/0/N:17,24,20,21,18,19,12,13,15,16,8,14,9,11,10,22,23,1,2,3,7,6,4,5/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:39FFFOOOO1CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5;s5;s9;s9;;s10s12;s10s13;s8;s11;s11;s14s18;s14s19;s6s7s8;s1s2s3s14;s6;s8;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271369 0.000000 2.270669 2.259168 0.000000 11.267519 10.565755 10.381387 0.000000 6.400214 6.402374 6.408620 5.637918 0.000000 11.896080 11.581391 10.693319 3.529393 7.003290 0.000000 12.882609 12.591713 11.998374 3.000899 7.142132 2.334667 0.000000 11.842465 11.166791 10.731991 1.473345 6.558688 2.406627 2.490462 0.000000 9.952670 9.364895 9.186482 1.408330 4.235080 3.866067 3.642499 2.478972 0.000000 7.476032 7.204306 7.130097 4.213386 1.429079 5.791062 5.879532 5.150683 2.809095 0.000000 5.053542 5.034254 5.028138 6.530816 1.405422 7.688279 8.163531 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4.329552 4.339162 6.418466 2.490496 7.586925 8.331106 7.103379 5.128363 2.931559 1.418017 4.426383 4.922916 2.449626 3.272435 3.922353 8.411914 2.462837 0.000000 2.787160 3.552742 3.536023 8.924985 3.684009 9.756282 10.444510 9.627643 7.547732 4.886649 2.439039 6.757535 7.194448 1.415490 5.389042 5.933564 11.023161 1.405753 2.835954 0.000000 3.733748 3.002465 3.022536 7.684231 3.750566 8.653913 9.595690 8.271262 6.444656 4.332844 2.436222 5.675843 6.290085 1.416396 4.560988 5.308705 9.551406 2.827351 1.406847 2.452698 0.000000 12.197056 11.792415 11.151431 2.480555 6.780760 1.398457 1.246154 1.541324 3.121409 5.464123 7.645502 3.218644 4.384176 9.882899 4.526045 5.415429 2.519895 8.849680 7.627357 9.893080 8.821574 0.000000 1.412834 1.426150 1.427407 10.168947 5.712566 10.871388 11.924191 10.708614 8.905239 6.607598 4.309982 8.056737 8.715338 1.495737 6.858046 7.623744 12.013685 3.820921 3.806800 2.535324 2.508027 11.164942 0.000000 12.495585 12.418539 11.355843 4.795586 7.688353 1.486898 2.754020 3.789139 5.021056 6.617683 8.404248 4.478295 6.296121 10.393475 5.425032 6.999246 4.666804 9.401589 8.460810 10.345729 9.503284 2.442973 11.577717 0.000000 11.238901 10.501036 9.974564 2.125706 6.426312 2.397160 3.337949 1.106361 2.705469 5.062910 7.002510 2.742683 4.045893 8.893356 4.093584 5.056439 2.190988 8.334661 6.603610 9.189300 7.660825 2.168745 10.057373 3.883648 0.000000 9.519036 9.128690 8.433286 2.805424 4.633888 2.558628 3.640522 2.638613 2.198154 3.425763 5.208075 1.093699 3.459475 7.223265 2.165979 3.931237 4.149794 6.428338 5.046031 7.335413 6.165167 2.718886 8.467227 3.626300 2.232225 0.000000 10.556276 9.849731 10.132696 2.552358 4.609695 5.812975 4.902514 4.024146 2.166309 3.435185 5.670868 3.440328 1.093634 8.182409 3.921476 2.184539 4.723975 6.909948 5.823562 8.068770 7.163239 4.772241 9.577764 6.896712 4.506973 4.352892 0.000000 7.242237 7.189937 6.445850 4.674876 2.713705 4.811808 5.671924 5.009186 3.439558 2.175117 3.008449 2.178876 3.922808 5.026384 1.094879 3.443927 6.516022 4.054393 3.133199 4.951475 4.232562 5.029166 6.341022 5.456003 4.616746 2.492604 5.016141 0.000000 8.514151 8.045814 8.510627 4.561782 2.630659 7.117185 6.582338 5.888179 3.444840 2.169593 3.709756 3.931309 2.183274 6.284779 3.438127 1.093715 6.931702 4.733696 4.238798 5.937207 5.550341 6.403416 7.719533 8.026257 6.076811 5.024549 2.539505 4.335947 0.000000 13.766507 12.957729 12.475439 3.374854 8.722827 3.327863 3.444676 2.180242 4.605149 7.312173 9.434086 5.061710 5.747565 11.409337 6.470285 7.015646 1.104156 10.771376 9.083207 11.685187 10.157107 2.780166 12.571301 4.455945 2.535739 4.585031 5.796174 7.050621 7.925537 0.000000 13.106889 12.107589 11.921694 2.622042 8.034367 4.304142 4.135204 2.167134 3.902501 6.614692 8.731136 4.704758 4.767680 10.706624 6.040539 6.085863 1.102508 10.122602 8.313962 11.027518 9.401759 3.477816 11.876562 5.645828 2.526956 4.574669 4.633946 6.801224 6.878185 1.794018 0.000000 13.825670 13.064888 12.793503 2.639713 8.239706 3.906160 2.891411 2.171545 4.024150 6.823032 9.152474 4.894750 4.869077 11.414395 6.262630 6.240078 1.102445 10.476815 8.997438 11.530931 10.211331 2.751314 12.691423 4.953130 3.099328 4.761121 4.661701 7.042394 7.015341 1.796552 1.795427 0.000000 4.846918 5.649211 5.628559 8.173905 2.566870 9.110573 9.387283 9.007550 6.767619 3.976421 2.166741 6.116366 6.260076 3.444188 4.724618 4.918469 10.427864 1.093297 3.443284 2.184878 3.920341 9.073661 4.716804 9.566846 8.803373 6.825021 7.087787 4.469744 4.813180 11.167398 10.565973 10.750598 0.000000 5.856817 5.039457 5.060239 5.537819 2.764413 6.887033 7.645085 6.205091 4.332711 2.643337 2.186555 3.723184 4.229622 3.441484 2.820726 3.464707 7.450915 3.453996 1.093218 3.929130 2.173842 6.871579 4.680840 7.893968 5.674856 4.344857 5.112379 2.912750 3.942484 8.124882 7.293511 8.075417 4.343826 0.000000 2.419318 3.810696 3.784846 9.940908 4.554006 10.678355 11.346601 10.644695 8.551444 5.839571 3.432017 7.748788 8.167687 2.178611 6.358794 6.869136 12.058778 2.170310 3.929611 1.093668 3.443339 10.840803 2.754594 11.182407 10.223044 8.310340 9.026365 5.873974 6.800900 12.716646 12.090153 12.544456 2.522722 5.022787 0.000000 4.098908 2.848563 2.895074 7.893795 4.649863 8.839321 9.932431 8.385496 6.766510 5.005948 3.429330 6.019898 6.714975 2.181058 5.085323 5.892794 9.579942 3.922193 2.167811 3.444699 1.094875 9.057520 2.711108 9.772775 7.674897 6.411598 7.550443 4.779571 6.192765 10.129246 9.344556 10.321698 5.015168 2.498904 4.347808 0.000000 12.121858 12.197848 11.156028 4.878958 7.142487 2.132261 2.743959 4.165044 4.887814 6.172262 7.942364 4.304218 6.026403 10.053764 5.068647 6.593513 5.204032 8.851675 8.175084 9.864222 9.265155 2.738331 11.291019 1.102543 4.367505 3.620624 6.666189 5.081266 7.571711 5.188007 6.178614 5.365630 8.908379 7.711785 10.649051 9.653330 0.000000 13.580322 13.471527 12.443566 5.204620 8.611890 2.133075 2.733027 4.122707 5.661273 7.493805 9.397587 5.331153 6.907331 11.454790 6.369577 7.734851 4.674720 10.413760 9.467540 11.394644 10.541365 2.726148 12.654119 1.102686 4.393202 4.536677 7.375199 6.487832 8.731582 4.328380 5.727802 4.802291 10.546537 8.861933 12.234819 10.799026 1.798406 0.000000 12.335775 12.301091 11.072429 5.545049 8.024940 2.062536 3.817140 4.465886 5.667781 7.037024 8.583958 4.914738 6.983639 10.333572 5.740125 7.584659 5.357976 9.528512 8.553271 10.358087 9.473322 3.320905 11.423560 1.098415 4.307747 3.940032 7.671482 5.579925 8.639722 5.027280 6.262267 5.792932 9.752776 8.026001 11.170754 9.684967 1.817803 1.817059 0.000000 C17H15F3O4 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 0 325.17470959999974 AuxInfo=1/0/N:17,24,20,21,18,19,12,13,15,16,8,14,9,11,10,22,23,1,2,3,7,6,4,5/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:39FFFOOOO1CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5;s5;s9;s9;;s10s12;s10s13;s8;s11;s11;s14s18;s14s19;s6s7s8;s1s2s3s14;s6;s8;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5214879 0.0710577 0.0688166 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 11565 LenP2D= 36204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.00D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1255.34979429092 -1255.29119873953 0.058595551387 -1255.59449113015 -0.303292390621 -1255.48561336765 0.108877762503 -1255.72830066662 -0.242687298966 -1255.75419334700 -0.025892680382 -1255.75531998544 -0.001126638444 -1255.75558085973 -0.000260874293 -1255.75560108958 -0.000020229850 -1255.75560455491 -0.000003465325 -1255.75564157379 -0.000037018880 -1255.75564168212 -0.000000108330 -1255.75564197894 -0.000000296819 -1255.75564220642 -0.000000227482 -1255.75564224653 -0.000000040106 -1255.75564224871 -0.000000002181 -1255.75564224902 -0.000000000311 -1255.75564224911 -0.000000000090 -1255.75564224904 0.000000000073 -1255.75564225 19 1.250003920839e+03 -6.787001676905e+03 2.360258833253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212304. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.87D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.30D+02 2.31D+00. 117 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 5.40D-01 1.06D-01. 117 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.56D-04 2.64D-03. 94 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 6.51D-08 2.01D-05. 17 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 5.55D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.19D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 582 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.048 -11.415 170.377 21.817 5.793 156.418 452.139 -45.588 336.811 43.173 35.239 297.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3481.200S 2017-06-21T06:27:53.000+02:00 -24.30330 -24.29437 -24.29397 -18.83036 -18.81850 -18.80887 -18.78231 -10.14745 -10.04615 -9.99312 -9.99196 -9.98107 -9.97763 -9.96696 -9.94413 -9.93823 -9.93649 -9.93005 -9.92914 -9.92718 -9.92628 -9.92610 -9.92226 -9.90965 -1.18100 -1.10830 -1.09896 -1.02989 -0.99985 -0.98489 -0.95211 -0.81131 -0.79569 -0.74407 -0.72943 -0.70661 -0.70039 -0.68720 -0.67249 -0.63532 -0.60709 -0.58938 -0.58070 -0.57312 -0.55051 -0.52361 -0.51610 -0.51289 -0.50756 -0.50601 -0.49132 -0.48253 -0.45524 -0.44420 -0.44094 -0.42515 -0.42264 -0.41678 -0.40730 -0.40251 -0.40101 -0.39874 -0.39247 -0.38487 -0.38445 -0.38136 -0.37633 -0.36816 -0.36058 -0.35924 -0.35370 -0.35192 -0.34865 -0.34420 -0.33758 -0.33696 -0.33546 -0.32764 -0.32019 -0.30830 -0.29812 -0.28734 -0.27842 -0.25419 -0.24857 -0.24604 -0.22854 -0.20288 -0.07548 -0.07126 -0.06514 -0.05361 -0.04165 0.01971 0.03441 0.04451 0.04536 0.05215 0.05325 0.07407 0.08181 0.08481 0.09149 0.10092 0.10667 0.11135 0.12309 0.13105 0.13425 0.13658 0.13853 0.13954 0.14796 0.15357 0.15586 0.15809 0.16404 0.16671 0.17230 0.17500 0.18292 0.19449 0.19793 0.20927 0.21631 0.21975 0.23039 0.23796 0.24042 0.24677 0.25237 0.25678 0.26789 0.27021 0.27725 0.28148 0.29198 0.29595 0.29852 0.30252 0.30760 0.31369 0.32257 0.32775 0.33177 0.33657 0.34250 0.34706 0.35470 0.36008 0.36440 0.36895 0.37971 0.38475 0.38755 0.39369 0.39449 0.39756 0.40095 0.40557 0.40909 0.41725 0.42071 0.42371 0.43937 0.44677 0.45642 0.46153 0.47550 0.48512 0.49190 0.50473 0.51142 0.51566 0.53918 0.57529 0.58358 0.59850 0.60808 0.61202 0.62640 0.63713 0.64262 0.64742 0.66135 0.67028 0.71243 0.71313 0.72664 0.75195 0.75561 0.77151 0.77336 0.79546 0.80247 0.80560 0.82250 0.83849 0.85917 0.86434 0.87559 0.87982 0.88196 0.90095 0.91273 0.92553 0.92867 0.93156 0.95742 0.96342 0.97253 0.98921 0.99384 1.00792 1.01808 1.02489 1.02790 1.03462 1.04531 1.05864 1.06241 1.08502 1.08859 1.09020 1.09848 1.11139 1.14227 1.15848 1.17856 1.19902 1.20344 1.23532 1.25303 1.28416 1.31782 1.35013 1.39402 1.45211 1.47088 1.66214 1.71876 1.76397 1.78118 1.83834 1.86341 2.19269 22.20930 22.27764 22.39156 22.40068 22.48623 22.49891 22.51360 22.54348 22.55171 22.55945 22.60457 22.61095 22.61678 22.67614 22.70199 22.75240 22.75880 41.48360 41.53066 41.55336 41.57238 52.90088 52.94002 53.06737 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 F F F O O O O C C 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 -0.167335 -0.170835 -0.171962 -0.266804 -0.298256 -0.279022 -0.201557 -0.094598 0.373916 0.314586 0.339689 -0.331901 -0.362635 0.296081 -0.372807 -0.349148 -0.715720 -0.361037 -0.331870 -0.346057 -0.306706 0.240809 0.255880 -0.505222 0.242304 0.272006 0.259212 0.263041 0.261598 0.219934 0.242949 0.253727 0.265382 0.273064 0.266793 0.257967 0.250009 0.246859 0.237667 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 23 24 F F F O O O O C C C C C C C C C C C C C C C C C -0.167335 -0.170835 -0.171962 -0.266804 -0.298256 -0.279022 -0.201557 0.147706 0.373916 0.314586 0.339689 -0.059895 -0.103423 0.296081 -0.109765 -0.087550 0.000890 -0.095655 -0.058807 -0.079264 -0.048739 0.240809 0.255880 0.229312 0.00000 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